data_r5ljgsf
# 
_audit.revision_id     1_0 
_audit.creation_date   2017-01-18 
_audit.update_record   "Initial release" 
# 
_cell.entry_id      5ljg 
_cell.length_a      34.3400 
_cell.length_b      48.1330 
_cell.length_c      77.5550 
_cell.angle_alpha   90.0000 
_cell.angle_beta    90.0000 
_cell.angle_gamma   90.0000 
# 
_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   1.146 
_diffrn_reflns.pdbx_d_res_low    40.897 
_diffrn_reflns.limit_h_max       25 
_diffrn_reflns.limit_h_min       0 
_diffrn_reflns.limit_k_max       39 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       66 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            37850 
_diffrn_reflns.pdbx_number_obs   37850 
# 
_entry.id   5ljg 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               5ljg 
_symmetry.space_group_name_H-M   "P 21 21 21" 
_symmetry.Int_Tables_number      19 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 "X,  Y,  Z"           
2 "-X+1/2,  -Y,  Z+1/2" 
3 "X+1/2,  -Y+1/2,  -Z" 
4 "-X,  Y+1/2,  -Z+1/2" 
# 
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  2  o 311.8000 7.308000  311.8000 7.308000  311.8000 7.308000  -0.000000      0.000000  
1 1 1 0  0  4  o 110.7000 1.833000  110.7000 1.833000  110.7000 1.833000  0.000000       0.000000  
1 1 1 0  0  6  o 439.4000 7.276000  439.4000 7.276000  439.4000 7.276000  -0.000000      0.000000  
1 1 1 0  0  8  o 190.9000 3.159000  190.9000 3.159000  190.9000 3.159000  -0.000000      0.000000  
1 1 1 0  0  10 o 12.42000 0.6643000 12.42000 0.6643000 12.42000 0.6643000 -0.000000      0.000000  
1 1 1 0  0  12 o 26.46000 0.5733000 26.46000 0.5733000 26.46000 0.5733000 0.000000       0.000000  
1 1 1 0  0  14 o 122.9000 2.042000  122.9000 2.042000  122.9000 2.042000  -0.000000      0.000000  
1 1 1 0  0  16 o 307.6000 5.093000  307.6000 5.093000  307.6000 5.093000  -0.000000      0.000000  
1 1 1 0  0  18 o 509.9000 8.447000  509.9000 8.447000  509.9000 8.447000  -0.000000      0.000000  
1 1 1 0  0  20 o 463.9000 10.90000  463.9000 10.90000  463.9000 10.90000  0.000000       0.000000  
1 1 1 0  0  22 o 254.4000 4.215000  254.4000 4.215000  254.4000 4.215000  0.000000       0.000000  
1 1 1 0  0  24 o 89.54000 2.148000  89.54000 2.148000  89.54000 2.148000  0.000000       0.000000  
1 1 1 0  0  26 o 270.2000 4.478000  270.2000 4.478000  270.2000 4.478000  -0.000000      0.000000  
1 1 1 0  0  28 o 57.05000 1.041000  57.05000 1.041000  57.05000 1.041000  0.000000       0.000000  
1 1 1 0  0  30 o 245.0000 5.769000  245.0000 5.769000  245.0000 5.769000  0.000000       0.000000  
1 1 1 0  0  32 o 52.75000 1.008000  52.75000 1.008000  52.75000 1.008000  0.000000       0.000000  
1 1 1 0  0  34 o 169.5000 2.823000  169.5000 2.823000  169.5000 2.823000  0.000000       0.000000  
1 1 1 0  0  36 o 29.06000 1.052000  29.06000 1.052000  29.06000 1.052000  0.000000       0.000000  
1 1 1 0  0  38 o 35.84000 0.9758000 35.84000 0.9758000 35.84000 0.9758000 0.000000       0.000000  
1 1 1 0  0  40 o 73.93000 1.889000  73.93000 1.889000  73.93000 1.889000  0.000000       0.000000  
1 1 1 0  0  42 o 13.01000 3.049000  13.01000 3.049000  13.01000 3.049000  0.000000       0.000000  
1 1 1 0  0  46 o 11.65000 2.236000  11.65000 2.236000  11.65000 2.236000  -0.000000      0.000000  
1 1 1 0  0  48 o 27.90000 1.054000  27.90000 1.054000  27.90000 1.054000  0.000000       0.000000  
1 1 1 0  0  50 o 33.63000 1.008000  33.63000 1.008000  33.63000 1.008000  -0.000000      0.000000  
1 1 1 0  0  52 o 50.78000 1.075000  50.78000 1.075000  50.78000 1.075000  0.000000       0.000000  
1 1 1 0  0  54 o 35.97000 1.525000  35.97000 1.525000  35.97000 1.525000  0.000000       0.000000  
1 1 1 0  0  56 o 50.91000 1.517000  50.91000 1.517000  50.91000 1.517000  0.000000       0.000000  
1 1 1 0  0  58 o 12.71000 2.510000  12.71000 2.510000  12.71000 2.510000  -0.000000      0.000000  
1 1 1 0  0  60 o 21.73000 1.541000  21.73000 1.541000  21.73000 1.541000  -0.000000      0.000000  
1 1 1 0  0  62 o 6.094000 3.416000  6.094000 3.416000  6.094000 3.416000  0.000000       0.000000  
1 1 1 0  0  64 o 5.123000 3.192000  5.123000 3.192000  5.123000 3.192000  -0.000000      0.000000  
1 1 1 0  1  1  f 97.06000 2.275000  97.06000 2.275000  97.06000 2.275000  0.000000       0.000000  
1 1 1 0  1  2  o 331.1000 4.481000  331.1000 4.481000  331.1000 4.481000  -0.000000      0.000000  
1 1 1 0  1  3  o 391.5000 5.295000  391.5000 5.295000  391.5000 5.295000  -0.000000      0.000000  
1 1 1 0  1  4  o 175.9000 2.056000  175.9000 2.056000  175.9000 2.056000  0.000000       0.000000  
1 1 1 0  1  5  o 112.2000 1.313000  112.2000 1.313000  112.2000 1.313000  0.000000       0.000000  
1 1 1 0  1  6  o 201.6000 2.356000  201.6000 2.356000  201.6000 2.356000  -0.000000      0.000000  
1 1 1 0  1  7  o 7.597000 0.5171000 7.597000 0.5171000 7.597000 0.5171000 -0.000000      0.000000  
1 1 1 0  1  8  o 13.48000 0.3735000 13.48000 0.3735000 13.48000 0.3735000 -0.000000      0.000000  
1 1 1 0  1  9  o 36.71000 0.4627000 36.71000 0.4627000 36.71000 0.4627000 0.000000       0.000000  
1 1 1 0  1  10 o 292.2000 3.417000  292.2000 3.417000  292.2000 3.417000  0.000000       0.000000  
1 1 1 0  1  11 o 28.69000 0.4084000 28.69000 0.4084000 28.69000 0.4084000 0.000000       0.000000  
1 1 1 0  1  12 o 72.73000 0.8626000 72.73000 0.8626000 72.73000 0.8626000 -0.000000      0.000000  
1 1 1 0  1  13 o 195.5000 2.288000  195.5000 2.288000  195.5000 2.288000  0.000000       0.000000  
1 1 1 0  1  14 o 23.40000 0.4305000 23.40000 0.4305000 23.40000 0.4305000 -0.000000      0.000000  
1 1 1 0  1  15 f 435.7000 5.100000  435.7000 5.100000  435.7000 5.100000  0.000000       0.000000  
1 1 1 0  1  16 o 204.3000 2.394000  204.3000 2.394000  204.3000 2.394000  0.000000       0.000000  
1 1 1 0  1  17 o 30.71000 0.4888000 30.71000 0.4888000 30.71000 0.4888000 -0.000000      0.000000  
1 1 1 0  1  18 o 45.98000 0.6983000 45.98000 0.6983000 45.98000 0.6983000 0.000000       0.000000  
1 1 1 0  1  19 o 363.8000 4.914000  363.8000 4.914000  363.8000 4.914000  -0.000000      0.000000  
1 1 1 0  1  20 o 278.7000 3.768000  278.7000 3.768000  278.7000 3.768000  0.000000       0.000000  
1 1 1 0  1  21 o 388.1000 5.243000  388.1000 5.243000  388.1000 5.243000  -0.000000      0.000000  
1 1 1 0  1  22 o 197.5000 3.275000  197.5000 3.275000  197.5000 3.275000  -0.000000      0.000000  
1 1 1 0  1  23 o 16.99000 0.9669000 16.99000 0.9669000 16.99000 0.9669000 0.000000       0.000000  
1 1 1 0  1  24 o 35.22000 0.6831000 35.22000 0.6831000 35.22000 0.6831000 -0.000000      0.000000  
1 1 1 0  1  25 o 137.2000 1.866000  137.2000 1.866000  137.2000 1.866000  -0.000000      0.000000  
1 1 1 0  1  26 o 80.04000 0.9683000 80.04000 0.9683000 80.04000 0.9683000 0.000000       0.000000  
1 1 1 0  1  27 o 155.8000 1.832000  155.8000 1.832000  155.8000 1.832000  -0.000000      0.000000  
1 1 1 0  1  28 o 75.25000 1.064000  75.25000 1.064000  75.25000 1.064000  -0.000000      0.000000  
1 1 1 0  1  29 o 11.98000 1.225000  11.98000 1.225000  11.98000 1.225000  0.000000       0.000000  
1 1 1 0  1  30 o 24.45000 0.6778000 24.45000 0.6778000 24.45000 0.6778000 -0.000000      0.000000  
1 1 1 0  1  31 o 10.31000 1.539000  10.31000 1.539000  10.31000 1.539000  -0.000000      0.000000  
1 1 1 0  1  32 o 28.07000 0.9468000 28.07000 0.9468000 28.07000 0.9468000 0.000000       0.000000  
1 1 1 0  1  33 o 188.8000 2.219000  188.8000 2.219000  188.8000 2.219000  -0.000000      0.000000  
1 1 1 0  1  34 o 35.15000 0.9948000 35.15000 0.9948000 35.15000 0.9948000 0.000000       0.000000  
1 1 1 0  1  35 o 142.0000 1.681000  142.0000 1.681000  142.0000 1.681000  -0.000000      0.000000  
1 1 1 0  1  36 o 121.9000 1.451000  121.9000 1.451000  121.9000 1.451000  0.000000       0.000000  
1 1 1 0  1  37 o 87.58000 1.069000  87.58000 1.069000  87.58000 1.069000  -0.000000      0.000000  
1 1 1 0  1  38 o 55.14000 0.8813000 55.14000 0.8813000 55.14000 0.8813000 -0.000000      0.000000  
1 1 1 0  1  39 o 22.15000 1.294000  22.15000 1.294000  22.15000 1.294000  -0.000000      0.000000  
1 1 1 0  1  40 o 92.65000 1.312000  92.65000 1.312000  92.65000 1.312000  -0.000000      0.000000  
1 1 1 0  1  42 o 48.81000 0.7236000 48.81000 0.7236000 48.81000 0.7236000 -0.000000      0.000000  
1 1 1 0  1  43 o 66.84000 1.214000  66.84000 1.214000  66.84000 1.214000  0.000000       0.000000  
1 1 1 0  1  44 o 11.03000 1.641000  11.03000 1.641000  11.03000 1.641000  -0.000000      0.000000  
1 1 1 0  1  45 o 38.48000 0.6723000 38.48000 0.6723000 38.48000 0.6723000 -0.000000      0.000000  
1 1 1 0  1  46 o 2.709000 1.861000  2.709000 1.861000  2.709000 1.861000  0.000000       0.000000  
1 1 1 0  1  47 o 69.88000 0.8912000 69.88000 0.8912000 69.88000 0.8912000 -0.000000      0.000000  
1 1 1 0  1  48 o 43.89000 0.7007000 43.89000 0.7007000 43.89000 0.7007000 0.000000       0.000000  
1 1 1 0  1  49 o 46.89000 1.033000  46.89000 1.033000  46.89000 1.033000  0.000000       0.000000  
1 1 1 0  1  50 o 2.855000 1.951000  2.855000 1.951000  2.855000 1.951000  0.000000       0.000000  
1 1 1 0  1  51 o 90.26000 1.110000  90.26000 1.110000  90.26000 1.110000  0.000000       0.000000  
1 1 1 0  1  52 o 9.024000 2.439000  9.024000 2.439000  9.024000 2.439000  -0.000000      0.000000  
1 1 1 0  1  53 o 7.849000 3.013000  7.849000 3.013000  7.849000 3.013000  -0.000000      0.000000  
1 1 1 0  1  54 o 42.05000 0.8458000 42.05000 0.8458000 42.05000 0.8458000 -0.000000      0.000000  
1 1 1 0  1  55 o 21.29000 1.359000  21.29000 1.359000  21.29000 1.359000  0.000000       0.000000  
1 1 1 0  1  56 o 3.440000 2.300000  3.440000 2.300000  3.440000 2.300000  -0.000000      0.000000  
1 1 1 0  1  57 o 3.532000 2.345000  3.532000 2.345000  3.532000 2.345000  0.000000       0.000000  
1 1 1 0  1  58 o 20.95000 1.020000  20.95000 1.020000  20.95000 1.020000  -0.000000      0.000000  
1 1 1 0  1  59 o 3.607000 2.340000  3.607000 2.340000  3.607000 2.340000  -0.000000      0.000000  
1 1 1 0  1  60 o 8.918000 2.789000  8.918000 2.789000  8.918000 2.789000  0.000000       0.000000  
1 1 1 0  1  61 o 15.57000 1.503000  15.57000 1.503000  15.57000 1.503000  -0.000000      0.000000  
1 1 1 0  1  62 o 26.25000 0.9530000 26.25000 0.9530000 26.25000 0.9530000 0.000000       0.000000  
1 1 1 0  1  63 o 3.710000 2.442000  3.710000 2.442000  3.710000 2.442000  0.000000       0.000000  
1 1 1 0  1  64 o 5.260000 3.051000  5.260000 3.051000  5.260000 3.051000  -0.000000      0.000000  
1 1 1 0  1  65 o 6.901000 3.548000  6.901000 3.548000  6.901000 3.548000  0.000000       0.000000  
1 1 1 0  2  0  o 262.1000 6.144000  262.1000 6.144000  262.1000 6.144000  0.000000       0.000000  
1 1 1 0  2  1  o 191.0000 3.158000  191.0000 3.158000  191.0000 3.158000  0.000000       0.000000  
1 1 1 0  2  2  o 64.83000 1.077000  64.83000 1.077000  64.83000 1.077000  0.000000       0.000000  
1 1 1 0  2  3  f 53.43000 0.7271000 53.43000 0.7271000 53.43000 0.7271000 -0.000000      0.000000  
1 1 1 0  2  4  o 242.6000 3.276000  242.6000 3.276000  242.6000 3.276000  0.000000       0.000000  
1 1 1 0  2  5  o 321.6000 3.760000  321.6000 3.760000  321.6000 3.760000  0.000000       0.000000  
1 1 1 0  2  6  o 245.9000 2.873000  245.9000 2.873000  245.9000 2.873000  0.000000       0.000000  
1 1 1 0  2  7  o 119.2000 1.396000  119.2000 1.396000  119.2000 1.396000  -0.000000      0.000000  
1 1 1 0  2  8  o 84.35000 0.9918000 84.35000 0.9918000 84.35000 0.9918000 -0.000000      0.000000  
1 1 1 0  2  9  o 211.0000 2.468000  211.0000 2.468000  211.0000 2.468000  0.000000       0.000000  
1 1 1 0  2  10 o 196.2000 2.295000  196.2000 2.295000  196.2000 2.295000  0.000000       0.000000  
1 1 1 0  2  11 o 66.86000 0.7946000 66.86000 0.7946000 66.86000 0.7946000 0.000000       0.000000  
1 1 1 0  2  12 o 173.9000 2.036000  173.9000 2.036000  173.9000 2.036000  -0.000000      0.000000  
1 1 1 0  2  13 o 173.3000 2.029000  173.3000 2.029000  173.3000 2.029000  0.000000       0.000000  
1 1 1 0  2  14 o 126.5000 1.486000  126.5000 1.486000  126.5000 1.486000  -0.000000      0.000000  
1 1 1 0  2  15 o 219.8000 2.572000  219.8000 2.572000  219.8000 2.572000  -0.000000      0.000000  
1 1 1 0  2  16 o 380.1000 4.446000  380.1000 4.446000  380.1000 4.446000  -0.000000      0.000000  
1 1 1 0  2  17 o 111.3000 1.311000  111.3000 1.311000  111.3000 1.311000  0.000000       0.000000  
1 1 1 0  2  18 o 277.4000 3.748000  277.4000 3.748000  277.4000 3.748000  -0.000000      0.000000  
1 1 1 0  2  19 o 27.78000 0.6267000 27.78000 0.6267000 27.78000 0.6267000 -0.000000      0.000000  
1 1 1 0  2  20 o 234.0000 2.741000  234.0000 2.741000  234.0000 2.741000  -0.000000      0.000000  
1 1 1 0  2  21 o 206.8000 2.799000  206.8000 2.799000  206.8000 2.799000  0.000000       0.000000  
1 1 1 0  2  22 o 343.8000 5.695000  343.8000 5.695000  343.8000 5.695000  -0.000000      0.000000  
1 1 1 0  2  23 o 24.97000 0.7625000 24.97000 0.7625000 24.97000 0.7625000 0.000000       0.000000  
1 1 1 0  2  24 o 287.9000 3.370000  287.9000 3.370000  287.9000 3.370000  -0.000000      0.000000  
1 1 1 0  2  25 o 183.8000 2.491000  183.8000 2.491000  183.8000 2.491000  0.000000       0.000000  
1 1 1 0  2  26 o 31.08000 0.6912000 31.08000 0.6912000 31.08000 0.6912000 0.000000       0.000000  
1 1 1 0  2  27 o 173.8000 2.040000  173.8000 2.040000  173.8000 2.040000  0.000000       0.000000  
1 1 1 0  2  28 o 58.86000 0.7509000 58.86000 0.7509000 58.86000 0.7509000 -0.000000      0.000000  
1 1 1 0  2  29 o 17.22000 0.8342000 17.22000 0.8342000 17.22000 0.8342000 -0.000000      0.000000  
1 1 1 0  2  30 o 157.6000 1.855000  157.6000 1.855000  157.6000 1.855000  0.000000       0.000000  
1 1 1 0  2  31 o 94.88000 1.141000  94.88000 1.141000  94.88000 1.141000  -0.000000      0.000000  
1 1 1 0  2  32 o 193.3000 2.270000  193.3000 2.270000  193.3000 2.270000  0.000000       0.000000  
1 1 1 0  2  33 o 58.38000 0.7726000 58.38000 0.7726000 58.38000 0.7726000 0.000000       0.000000  
1 1 1 0  2  34 o 47.38000 0.8332000 47.38000 0.8332000 47.38000 0.8332000 0.000000       0.000000  
1 1 1 0  2  35 o 27.84000 1.164000  27.84000 1.164000  27.84000 1.164000  0.000000       0.000000  
1 1 1 0  2  36 o 49.55000 0.7310000 49.55000 0.7310000 49.55000 0.7310000 -0.000000      0.000000  
1 1 1 0  2  37 o 50.43000 1.050000  50.43000 1.050000  50.43000 1.050000  -0.000000      0.000000  
1 1 1 0  2  38 o 53.51000 0.8747000 53.51000 0.8747000 53.51000 0.8747000 0.000000       0.000000  
1 1 1 0  2  39 o 69.29000 0.8878000 69.29000 0.8878000 69.29000 0.8878000 -0.000000      0.000000  
1 1 1 0  2  40 o 120.3000 1.661000  120.3000 1.661000  120.3000 1.661000  -0.000000      0.000000  
1 1 1 0  2  41 o 18.88000 1.276000  18.88000 1.276000  18.88000 1.276000  -0.000000      0.000000  
1 1 1 0  2  42 o 32.94000 0.8206000 32.94000 0.8206000 32.94000 0.8206000 0.000000       0.000000  
1 1 1 0  2  43 o 2.927000 1.983000  2.927000 1.983000  2.927000 1.983000  -0.000000      0.000000  
1 1 1 0  2  44 o 74.88000 1.082000  74.88000 1.082000  74.88000 1.082000  0.000000       0.000000  
1 1 1 0  2  45 o 26.50000 1.091000  26.50000 1.091000  26.50000 1.091000  0.000000       0.000000  
1 1 1 0  2  46 o 20.79000 1.225000  20.79000 1.225000  20.79000 1.225000  -0.000000      0.000000  
1 1 1 0  2  47 o 105.8000 1.275000  105.8000 1.275000  105.8000 1.275000  -0.000000      0.000000  
1 1 1 0  2  48 o 83.00000 1.028000  83.00000 1.028000  83.00000 1.028000  -0.000000      0.000000  
1 1 1 0  2  49 o 70.75000 0.9049000 70.75000 0.9049000 70.75000 0.9049000 -0.000000      0.000000  
1 1 1 0  2  50 o 16.09000 1.162000  16.09000 1.162000  16.09000 1.162000  -0.000000      0.000000  
1 1 1 0  2  51 o 7.972000 2.591000  7.972000 2.591000  7.972000 2.591000  0.000000       0.000000  
1 1 1 0  2  52 o 63.00000 0.9709000 63.00000 0.9709000 63.00000 0.9709000 -0.000000      0.000000  
1 1 1 0  2  53 o 2.746000 1.938000  2.746000 1.938000  2.746000 1.938000  -0.000000      0.000000  
1 1 1 0  2  54 f 3.696000 2.393000  3.696000 2.393000  3.696000 2.393000  -0.000000      0.000000  
1 1 1 0  2  55 o 25.26000 0.9735000 25.26000 0.9735000 25.26000 0.9735000 -0.000000      0.000000  
1 1 1 0  2  56 o 5.394000 2.926000  5.394000 2.926000  5.394000 2.926000  -0.000000      0.000000  
1 1 1 0  2  57 o 2.911000 2.005000  2.911000 2.005000  2.911000 2.005000  -0.000000      0.000000  
1 1 1 0  2  58 o 4.424000 2.699000  4.424000 2.699000  4.424000 2.699000  0.000000       0.000000  
1 1 1 0  2  59 f 43.20000 0.7642000 43.20000 0.7642000 43.20000 0.7642000 -0.000000      0.000000  
1 1 1 0  2  60 o 41.54000 0.7840000 41.54000 0.7840000 41.54000 0.7840000 0.000000       0.000000  
1 1 1 0  2  61 o 4.072000 2.561000  4.072000 2.561000  4.072000 2.561000  -0.000000      0.000000  
1 1 1 0  2  62 o 4.917000 2.834000  4.917000 2.834000  4.917000 2.834000  -0.000000      0.000000  
1 1 1 0  2  63 o 17.78000 1.595000  17.78000 1.595000  17.78000 1.595000  0.000000       0.000000  
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1 1 1 1  0  6  o 56.05000 0.9416000 56.05000 0.9416000 56.05000 0.9416000 0.000000       0.000000  
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1 1 1 1  0  8  o 206.4000 2.415000  206.4000 2.415000  206.4000 2.415000  0.000000       0.000000  
1 1 1 1  0  9  o 208.5000 2.439000  208.5000 2.439000  208.5000 2.439000  0.000000       0.000000  
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1 1 1 1  0  11 o 210.3000 2.462000  210.3000 2.462000  210.3000 2.462000  0.000000       0.000000  
1 1 1 1  0  12 o 174.8000 2.046000  174.8000 2.046000  174.8000 2.046000  0.000000       0.000000  
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1 1 1 1  0  18 o 689.8000 8.076000  689.8000 8.076000  689.8000 8.076000  0.000000       0.000000  
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1 1 1 1  0  20 o 191.1000 3.169000  191.1000 3.169000  191.1000 3.169000  0.000000       0.000000  
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1 1 1 1  0  23 o 82.12000 1.400000  82.12000 1.400000  82.12000 1.400000  -0.000000      0.000000  
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1 1 1 1  0  27 o 22.34000 0.6838000 22.34000 0.6838000 22.34000 0.6838000 0.000000       0.000000  
1 1 1 1  0  28 o 10.63000 1.387000  10.63000 1.387000  10.63000 1.387000  -0.000000      0.000000  
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1 1 1 1  0  31 o 33.99000 0.7149000 33.99000 0.7149000 33.99000 0.7149000 -0.000000      0.000000  
1 1 1 1  0  32 o 32.51000 0.6397000 32.51000 0.6397000 32.51000 0.6397000 -0.000000      0.000000  
1 1 1 1  0  33 o 73.44000 0.9141000 73.44000 0.9141000 73.44000 0.9141000 -0.000000      0.000000  
1 1 1 1  0  34 o 158.5000 1.869000  158.5000 1.869000  158.5000 1.869000  -0.000000      0.000000  
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1 1 1 1  0  37 o 64.35000 0.8342000 64.35000 0.8342000 64.35000 0.8342000 0.000000       0.000000  
1 1 1 1  0  38 o 78.93000 0.9757000 78.93000 0.9757000 78.93000 0.9757000 0.000000       0.000000  
1 1 1 1  0  39 o 32.81000 1.081000  32.81000 1.081000  32.81000 1.081000  0.000000       0.000000  
1 1 1 1  0  41 o 59.09000 1.174000  59.09000 1.174000  59.09000 1.174000  -0.000000      0.000000  
1 1 1 1  0  42 o 35.59000 0.9525000 35.59000 0.9525000 35.59000 0.9525000 0.000000       0.000000  
1 1 1 1  0  43 o 112.7000 1.349000  112.7000 1.349000  112.7000 1.349000  0.000000       0.000000  
1 1 1 1  0  44 o 51.79000 0.7338000 51.79000 0.7338000 51.79000 0.7338000 -0.000000      0.000000  
1 1 1 1  0  45 o 28.04000 0.7308000 28.04000 0.7308000 28.04000 0.7308000 -0.000000      0.000000  
1 1 1 1  0  46 o 46.89000 0.7050000 46.89000 0.7050000 46.89000 0.7050000 0.000000       0.000000  
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1 1 1 1  0  48 o 10.48000 1.843000  10.48000 1.843000  10.48000 1.843000  0.000000       0.000000  
1 1 1 1  0  49 o 106.7000 1.286000  106.7000 1.286000  106.7000 1.286000  0.000000       0.000000  
1 1 1 1  0  50 o 15.17000 1.240000  15.17000 1.240000  15.17000 1.240000  0.000000       0.000000  
1 1 1 1  0  51 f 4.057000 2.441000  4.057000 2.441000  4.057000 2.441000  -0.000000      0.000000  
1 1 1 1  0  52 o 112.6000 1.358000  112.6000 1.358000  112.6000 1.358000  0.000000       0.000000  
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1 1 1 1  0  59 o 4.638000 2.699000  4.638000 2.699000  4.638000 2.699000  0.000000       0.000000  
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1 1 1 1  0  61 o 8.993000 2.797000  8.993000 2.797000  8.993000 2.797000  -0.000000      0.000000  
1 1 1 1  0  62 o 2.955000 2.057000  2.955000 2.057000  2.955000 2.057000  0.000000       0.000000  
1 1 1 1  0  63 o 5.611000 3.033000  5.611000 3.033000  5.611000 3.033000  0.000000       0.000000  
1 1 1 1  0  64 o 16.41000 1.487000  16.41000 1.487000  16.41000 1.487000  0.000000       0.000000  
1 1 1 1  0  65 o 7.373000 3.556000  7.373000 3.556000  7.373000 3.556000  -0.000000      0.000000  
1 1 1 1  1  0  o 165.2000 1.931000  165.2000 1.931000  165.2000 1.931000  -0.000000      0.000000  
1 1 1 1  1  1  o 112.4000 0.9307000 110.5000 1.293000  114.4000 1.339000  -3.937000      1.861000  
1 1 1 1  1  2  o 201.8000 1.800000  204.3000 2.389000  199.3000 2.693000  5.004000       3.600000  
1 1 1 1  1  3  o 149.2000 1.234000  147.9000 1.730000  150.5000 1.760000  -2.546000      2.468000  
1 1 1 1  1  4  o 199.2000 1.701000  198.9000 2.687000  199.4000 2.088000  -0.5741000     3.403000  
1 1 1 1  1  5  o 235.5000 1.948000  235.8000 2.758000  235.3000 2.752000  0.5958000      3.896000  
1 1 1 1  1  6  o 119.3000 0.9894000 121.1000 1.421000  117.5000 1.378000  3.623000       1.979000  
1 1 1 1  1  7  o 349.7000 2.893000  349.3000 4.088000  350.1000 4.094000  -0.7532000     5.786000  
1 1 1 1  1  8  o 214.5000 1.775000  213.8000 2.502000  215.2000 2.519000  -1.371000      3.550000  
1 1 1 1  1  9  o 59.57000 0.5022000 61.02000 0.7267000 58.12000 0.6935000 2.898000       1.004000  
1 1 1 1  1  10 f 121.9000 1.012000  122.1000 1.434000  121.6000 1.427000  0.4997000      2.023000  
1 1 1 1  1  11 o 91.74000 0.7640000 92.86000 1.093000  90.62000 1.067000  2.244000       1.528000  
1 1 1 1  1  12 o 116.1000 0.9641000 115.4000 1.355000  116.8000 1.372000  -1.348000      1.928000  
1 1 1 1  1  13 o 187.6000 1.553000  188.0000 2.199000  187.3000 2.192000  0.6938000      3.105000  
1 1 1 1  1  14 o 286.5000 2.371000  288.9000 3.381000  284.2000 3.325000  4.714000       4.742000  
1 1 1 1  1  15 o 333.6000 2.759000  334.6000 3.913000  332.7000 3.892000  1.927000       5.519000  
1 1 1 1  1  16 o 133.6000 1.109000  133.8000 1.570000  133.4000 1.566000  0.3575000      2.217000  
1 1 1 1  1  17 o 338.4000 2.799000  339.6000 3.972000  337.1000 3.945000  2.484000       5.598000  
1 1 1 1  1  18 o 323.4000 2.677000  324.9000 3.802000  321.9000 3.769000  2.910000       5.354000  
1 1 1 1  1  19 o 132.6000 1.274000  133.0000 1.807000  132.1000 1.796000  0.8289000      2.548000  
1 1 1 1  1  20 o 343.1000 3.279000  344.7000 4.658000  341.6000 4.616000  3.054000       6.557000  
1 1 1 1  1  21 o 170.5000 1.637000  170.3000 2.312000  170.7000 2.318000  -0.4466000     3.274000  
1 1 1 1  1  22 o 321.6000 3.767000  321.4000 5.325000  321.8000 5.330000  -0.3940000     7.534000  
1 1 1 1  1  23 o 118.6000 0.9916000 119.9000 1.417000  117.2000 1.387000  2.664000       1.983000  
1 1 1 1  1  24 o 108.3000 1.048000  108.2000 1.481000  108.4000 1.484000  -0.1565000     2.097000  
1 1 1 1  1  25 o 269.4000 2.411000  269.9000 3.163000  268.9000 3.641000  0.9853000      4.823000  
1 1 1 1  1  26 o 186.2000 1.544000  186.3000 2.185000  186.0000 2.182000  0.2970000      3.088000  
1 1 1 1  1  27 o 113.4000 0.9504000 112.8000 1.337000  114.0000 1.351000  -1.236000      1.901000  
1 1 1 1  1  28 o 65.45000 0.6687000 65.31000 0.9428000 65.59000 0.9485000 -0.2859000     1.337000  
1 1 1 1  1  29 o 59.02000 0.5351000 59.00000 0.7570000 59.04000 0.7564000 -0.4328000E-01 1.070000  
1 1 1 1  1  30 o 72.73000 0.6325000 72.68000 0.8940000 72.77000 0.8950000 -0.8282000E-01 1.265000  
1 1 1 1  1  31 o 127.9000 1.069000  129.0000 1.524000  126.8000 1.499000  2.187000       2.138000  
1 1 1 1  1  32 o 15.57000 0.8292000 15.61000 1.176000  15.53000 1.169000  0.8669000E-01  1.658000  
1 1 1 1  1  33 o 86.73000 0.7473000 86.77000 1.057000  86.70000 1.057000  0.7089000E-01  1.495000  
1 1 1 1  1  35 o 94.95000 0.8135000 94.44000 1.145000  95.46000 1.156000  -1.020000      1.627000  
1 1 1 1  1  36 o 14.10000 0.9555000 13.53000 1.413000  14.68000 1.286000  -1.155000      1.911000  
1 1 1 1  1  37 o 45.40000 0.4965000 45.06000 0.7004000 45.74000 0.7040000 -0.6841000     0.9930000 
1 1 1 1  1  38 o 41.51000 0.5699000 41.46000 0.8098000 41.56000 0.8020000 -0.1043000     1.140000  
1 1 1 1  1  39 o 38.14000 0.7079000 38.38000 0.9904000 37.89000 1.012000  0.4886000      1.416000  
1 1 1 1  1  40 o 15.22000 1.173000  15.43000 1.621000  15.01000 1.695000  0.4243000      2.345000  
1 1 1 1  1  41 f 67.99000 0.8820000 68.20000 1.252000  67.78000 1.242000  0.4231000      1.764000  
1 1 1 1  1  42 o 35.64000 0.5221000 35.13000 0.7815000 36.14000 0.6927000 -1.010000      1.044000  
1 1 1 1  1  43 o 20.21000 0.8941000 19.10000 1.305000  21.31000 1.223000  -2.214000      1.788000  
1 1 1 1  1  44 o 32.42000 0.4885000 32.69000 0.6909000 32.15000 0.6908000 0.5441000      0.9770000 
1 1 1 1  1  45 o 46.14000 0.4946000 46.10000 0.7012000 46.17000 0.6977000 -0.6718000E-01 0.9892000 
1 1 1 1  1  46 o 37.85000 0.4807000 37.87000 0.6797000 37.84000 0.6800000 0.3695000E-01  0.9614000 
1 1 1 1  1  47 o 31.93000 0.6778000 31.97000 0.9590000 31.88000 0.9582000 0.8969000E-01  1.356000  
1 1 1 1  1  48 o 65.17000 0.6017000 64.90000 0.8476000 65.45000 0.8542000 -0.5503000     1.203000  
1 1 1 1  1  49 o 60.59000 0.5735000 60.19000 0.8082000 60.99000 0.8138000 -0.7986000     1.147000  
1 1 1 1  1  50 o 75.42000 0.6736000 75.11000 0.9505000 75.74000 0.9546000 -0.6276000     1.347000  
1 1 1 1  1  51 o 35.02000 0.5102000 34.76000 0.7237000 35.28000 0.7193000 -0.5228000     1.020000  
1 1 1 1  1  52 o 32.30000 0.5227000 32.00000 0.7429000 32.61000 0.7356000 -0.6067000     1.045000  
1 1 1 1  1  53 o 39.70000 0.5959000 39.78000 0.8440000 39.62000 0.8414000 0.1614000      1.192000  
1 1 1 1  1  54 o 33.60000 0.5283000 33.54000 0.7441000 33.65000 0.7503000 -0.1106000     1.057000  
1 1 1 1  1  55 o 32.48000 0.7660000 32.57000 1.084000  32.39000 1.082000  0.1849000      1.532000  
1 1 1 1  1  56 f 9.280000 1.623000  9.157000 2.414000  9.402000 2.168000  -0.2450000     3.245000  
1 1 1 1  1  57 o 24.77000 0.7200000 25.00000 1.012000  24.54000 1.025000  0.4569000      1.440000  
1 1 1 1  1  58 o 19.46000 0.7776000 19.55000 1.095000  19.38000 1.104000  0.1670000      1.555000  
1 1 1 1  1  59 o 4.560000 1.463000  4.674000 2.103000  4.445000 2.035000  0.2293000      2.926000  
1 1 1 1  1  60 o 26.60000 0.6557000 26.15000 0.9386000 27.05000 0.9160000 -0.9044000     1.311000  
1 1 1 1  1  61 o 5.025000 1.567000  4.741000 2.147000  5.308000 2.282000  -0.5669000     3.133000  
1 1 1 1  1  62 o 16.63000 0.9667000 16.78000 1.347000  16.48000 1.387000  0.2997000      1.933000  
1 1 1 1  1  63 o 16.00000 1.057000  16.06000 1.484000  15.94000 1.504000  0.1204000      2.113000  
1 1 1 1  1  64 o 15.54000 1.260000  16.19000 1.688000  14.89000 1.871000  1.294000       2.520000  
1 1 1 1  1  65 o 4.777000 1.609000  5.029000 2.357000  4.526000 2.190000  0.5025000      3.217000  
1 1 1 1  2  0  o 271.3000 3.177000  271.3000 3.177000  271.3000 3.177000  -0.000000      0.000000  
1 1 1 1  2  1  o 470.0000 4.223000  460.3000 5.390000  479.7000 6.503000  -19.36000      8.446000  
1 1 1 1  2  2  o 73.03000 0.6064000 72.80000 0.8546000 73.26000 0.8607000 -0.4607000     1.213000  
1 1 1 1  2  3  o 241.3000 1.996000  240.7000 2.820000  241.8000 2.827000  -1.139000      3.993000  
1 1 1 1  2  4  o 311.4000 2.575000  311.2000 3.640000  311.6000 3.644000  -0.4769000     5.150000  
1 1 1 1  2  5  o 120.6000 1.029000  119.7000 1.617000  121.6000 1.274000  -1.965000      2.059000  
1 1 1 1  2  6  o 241.7000 1.999000  245.1000 2.865000  238.2000 2.789000  6.915000       3.998000  
1 1 1 1  2  7  o 197.8000 1.636000  200.9000 2.348000  194.8000 2.279000  6.117000       3.272000  
1 1 1 1  2  8  o 116.7000 0.9668000 115.7000 1.355000  117.7000 1.379000  -2.040000      1.934000  
1 1 1 1  2  9  o 159.2000 1.318000  160.6000 1.881000  157.8000 1.847000  2.839000       2.636000  
1 1 1 1  2  10 o 177.3000 1.467000  176.5000 2.066000  178.1000 2.083000  -1.581000      2.934000  
1 1 1 1  2  11 o 53.96000 0.4610000 53.55000 0.6477000 54.37000 0.6561000 -0.8262000     0.9219000 
1 1 1 1  2  12 o 172.2000 1.426000  171.2000 2.005000  173.2000 2.027000  -1.971000      2.851000  
1 1 1 1  2  13 o 102.6000 0.8541000 103.1000 1.214000  102.1000 1.202000  0.9396000      1.708000  
1 1 1 1  2  14 o 297.3000 2.459000  299.3000 3.501000  295.2000 3.453000  4.164000       4.917000  
1 1 1 1  2  15 o 148.7000 1.233000  148.8000 1.745000  148.6000 1.742000  0.2221000      2.466000  
1 1 1 1  2  16 o 342.3000 2.830000  342.6000 4.006000  342.0000 3.999000  0.5975000      5.660000  
1 1 1 1  2  17 o 239.1000 1.978000  241.4000 2.825000  236.8000 2.770000  4.669000       3.956000  
1 1 1 1  2  18 o 178.0000 1.704000  179.0000 2.425000  177.0000 2.396000  1.959000       3.409000  
1 1 1 1  2  19 o 237.7000 2.273000  238.1000 3.220000  237.4000 3.210000  0.6287000      4.547000  
1 1 1 1  2  20 o 643.6000 5.340000  645.6000 7.573000  641.5000 7.531000  4.080000       10.68000  
1 1 1 1  2  21 o 314.0000 2.999000  314.2000 4.245000  313.7000 4.237000  0.5188000      5.998000  
1 1 1 1  2  22 o 72.62000 0.8120000 73.49000 1.041000  71.74000 1.247000  1.754000       1.624000  
1 1 1 1  2  23 o 140.5000 1.352000  140.5000 1.913000  140.5000 1.910000  0.3505000E-01  2.703000  
1 1 1 1  2  24 o 52.55000 0.5688000 54.57000 0.8245000 50.53000 0.7838000 4.036000       1.138000  
1 1 1 1  2  25 o 279.1000 2.671000  280.0000 3.788000  278.3000 3.765000  1.692000       5.341000  
1 1 1 1  2  26 f 92.43000 0.9039000 92.87000 1.284000  92.00000 1.273000  0.8714000      1.808000  
1 1 1 1  2  27 o 80.44000 0.6886000 79.48000 0.9639000 81.39000 0.9837000 -1.912000      1.377000  
1 1 1 1  2  28 o 114.8000 0.9612000 114.8000 1.359000  114.8000 1.360000  0.1158000E-01  1.922000  
1 1 1 1  2  29 o 127.3000 1.063000  127.7000 1.508000  127.0000 1.499000  0.7364000      2.126000  
1 1 1 1  2  30 o 28.37000 0.4414000 28.61000 0.6176000 28.14000 0.6307000 0.4728000      0.8827000 
1 1 1 1  2  31 o 38.38000 0.4435000 37.54000 0.6250000 39.22000 0.6293000 -1.683000      0.8870000 
1 1 1 1  2  32 o 65.60000 0.5868000 65.66000 0.8300000 65.54000 0.8298000 0.1236000      1.174000  
1 1 1 1  2  33 o 79.34000 0.6898000 78.46000 0.9665000 80.22000 0.9843000 -1.766000      1.380000  
1 1 1 1  2  34 o 147.5000 1.423000  147.0000 2.007000  148.0000 2.018000  -1.034000      2.846000  
1 1 1 1  2  35 o 64.69000 0.5957000 64.50000 0.8396000 64.89000 0.8453000 -0.3945000     1.191000  
1 1 1 1  2  36 o 82.48000 0.7774000 82.60000 1.177000  82.35000 1.016000  0.2515000      1.555000  
1 1 1 1  2  37 o 44.70000 0.7181000 43.86000 1.008000  45.54000 1.023000  -1.679000      1.436000  
1 1 1 1  2  38 o 50.63000 0.6782000 49.51000 1.048000  51.74000 0.8617000 -2.226000      1.356000  
1 1 1 1  2  39 o 122.6000 1.034000  122.6000 1.463000  122.5000 1.462000  0.1123000      2.068000  
1 1 1 1  2  40 o 92.99000 0.9294000 92.39000 1.309000  93.59000 1.320000  -1.205000      1.859000  
1 1 1 1  2  41 o 38.03000 0.5920000 37.93000 0.8354000 38.13000 0.8390000 -0.2007000     1.184000  
1 1 1 1  2  42 o 52.75000 0.5687000 53.16000 0.8660000 52.33000 0.7373000 0.8329000      1.137000  
1 1 1 1  2  43 o 15.88000 0.8889000 16.43000 1.208000  15.33000 1.304000  1.096000       1.778000  
1 1 1 1  2  44 f 59.74000 0.6473000 59.34000 0.9108000 60.14000 0.9201000 -0.7995000     1.295000  
1 1 1 1  2  45 o 25.31000 0.6233000 25.53000 0.8792000 25.09000 0.8839000 0.4364000      1.247000  
1 1 1 1  2  46 o 78.18000 0.6889000 77.95000 0.9722000 78.41000 0.9764000 -0.4613000     1.378000  
1 1 1 1  2  47 o 58.28000 0.5592000 58.41000 0.7914000 58.15000 0.7903000 0.2614000      1.118000  
1 1 1 1  2  48 o 19.27000 0.6918000 18.90000 0.9900000 19.64000 0.9666000 -0.7455000     1.384000  
1 1 1 1  2  49 o 13.40000 0.9529000 13.47000 1.335000  13.32000 1.360000  0.1549000      1.906000  
1 1 1 1  2  50 o 58.61000 0.5623000 57.89000 0.7896000 59.33000 0.8008000 -1.433000      1.125000  
1 1 1 1  2  51 o 24.89000 0.5756000 24.87000 0.8194000 24.91000 0.8086000 -0.4405000E-01 1.151000  
1 1 1 1  2  52 o 13.16000 1.166000  13.52000 1.608000  12.79000 1.688000  0.7225000      2.331000  
1 1 1 1  2  53 o 27.29000 0.6648000 27.20000 0.9548000 27.38000 0.9254000 -0.1865000     1.330000  
1 1 1 1  2  54 o 20.88000 0.7755000 20.89000 1.104000  20.86000 1.090000  0.3029000E-01  1.551000  
1 1 1 1  2  55 o 42.56000 0.5970000 42.36000 0.8425000 42.77000 0.8459000 -0.4084000     1.194000  
1 1 1 1  2  56 o 13.98000 1.192000  14.91000 1.553000  13.04000 1.808000  1.873000       2.383000  
1 1 1 1  2  57 o 25.50000 0.6191000 25.37000 0.8812000 25.62000 0.8699000 -0.2499000     1.238000  
1 1 1 1  2  58 o 8.211000 1.792000  8.131000 2.535000  8.291000 2.534000  -0.1598000     3.584000  
1 1 1 1  2  59 o 39.12000 0.5409000 39.11000 0.7695000 39.13000 0.7604000 -0.1268000E-01 1.082000  
1 1 1 1  2  60 o 3.888000 1.323000  4.155000 1.965000  3.620000 1.771000  0.5357000      2.645000  
1 1 1 1  2  61 o 13.26000 1.215000  13.08000 1.753000  13.44000 1.682000  -0.3635000     2.430000  
1 1 1 1  2  62 o 16.24000 1.012000  16.54000 1.393000  15.94000 1.468000  0.5951000      2.023000  
1 1 1 1  2  63 o 8.190000 1.927000  8.721000 2.732000  7.659000 2.718000  1.062000       3.853000  
1 1 1 1  2  64 f 19.42000 1.054000  19.18000 1.502000  19.66000 1.480000  -0.4895000     2.108000  
1 1 1 1  2  65 o 18.93000 1.388000  18.28000 2.004000  19.58000 1.921000  -1.302000      2.776000  
1 1 1 1  3  0  o 173.1000 2.028000  173.1000 2.028000  173.1000 2.028000  -0.000000      0.000000  
1 1 1 1  3  1  o 483.4000 5.677000  507.8000 8.429000  458.9000 7.608000  48.88000       11.35000  
1 1 1 1  3  2  o 166.8000 1.381000  164.6000 1.926000  169.0000 1.979000  -4.407000      2.761000  
1 1 1 1  3  3  o 255.0000 2.108000  254.0000 2.970000  256.0000 2.993000  -1.945000      4.217000  
1 1 1 1  3  4  o 289.3000 2.393000  290.1000 3.393000  288.5000 3.376000  1.582000       4.786000  
1 1 1 1  3  5  o 105.4000 0.8749000 106.8000 1.252000  104.1000 1.222000  2.679000       1.750000  
1 1 1 1  3  6  o 276.7000 2.368000  279.1000 3.767000  274.3000 2.869000  4.792000       4.735000  
1 1 1 1  3  7  o 162.2000 1.450000  162.7000 2.198000  161.6000 1.890000  1.131000       2.899000  
1 1 1 1  3  8  o 419.8000 3.478000  422.4000 4.950000  417.2000 4.888000  5.202000       6.957000  
1 1 1 1  3  9  o 189.4000 1.567000  189.7000 2.221000  189.1000 2.212000  0.6547000      3.134000  
1 1 1 1  3  10 o 204.6000 1.693000  205.1000 2.400000  204.2000 2.389000  0.9166000      3.386000  
1 1 1 1  3  11 o 153.3000 1.269000  154.9000 1.813000  151.7000 1.777000  3.131000       2.539000  
1 1 1 1  3  12 o 163.8000 1.356000  163.9000 1.919000  163.6000 1.915000  0.3785000      2.711000  
1 1 1 1  3  13 o 282.4000 2.335000  284.3000 3.326000  280.4000 3.279000  3.911000       4.670000  
1 1 1 1  3  14 o 143.6000 1.191000  144.2000 1.691000  142.9000 1.676000  1.294000       2.381000  
1 1 1 1  3  15 o 394.5000 3.263000  394.5000 4.613000  394.6000 4.615000  -0.1025000     6.525000  
1 1 1 1  3  16 o 203.0000 1.680000  201.9000 2.362000  204.2000 2.390000  -2.341000      3.360000  
1 1 1 1  3  17 o 144.4000 1.383000  144.7000 1.961000  144.0000 1.951000  0.6956000      2.766000  
1 1 1 1  3  18 o 75.23000 0.7378000 75.04000 1.042000  75.43000 1.045000  -0.3940000     1.476000  
1 1 1 1  3  19 o 185.2000 1.964000  174.6000 2.896000  195.8000 2.653000  -21.21000      3.927000  
1 1 1 1  3  20 o 369.1000 3.528000  366.6000 4.958000  371.6000 5.022000  -4.965000      7.057000  
1 1 1 1  3  21 o 167.6000 1.393000  167.2000 1.964000  168.1000 1.974000  -0.9008000     2.785000  
1 1 1 1  3  22 o 266.2000 2.383000  267.9000 3.622000  264.5000 3.098000  3.493000       4.766000  
1 1 1 1  3  23 o 72.15000 1.257000  72.15000 1.257000  ?        ?         ?              ?         
1 1 1 1  3  24 o 476.8000 5.611000  475.8000 7.916000  477.8000 7.954000  -2.044000      11.22000  
1 1 1 1  3  25 o 98.88000 0.8336000 98.05000 1.171000  99.70000 1.187000  -1.650000      1.667000  
1 1 1 1  3  26 o 163.6000 1.570000  164.1000 2.226000  163.2000 2.214000  0.9685000      3.139000  
1 1 1 1  3  27 o 72.27000 0.7238000 73.04000 1.031000  71.50000 1.016000  1.537000       1.448000  
1 1 1 1  3  28 o 92.61000 0.7834000 92.33000 1.105000  92.89000 1.111000  -0.5616000     1.567000  
1 1 1 1  3  29 o 46.09000 0.4571000 46.42000 0.6482000 45.75000 0.6446000 0.6768000      0.9141000 
1 1 1 1  3  30 o 129.1000 1.078000  129.1000 1.525000  129.1000 1.525000  -0.4222000E-01 2.157000  
1 1 1 1  3  31 o 179.4000 1.492000  178.4000 2.098000  180.4000 2.121000  -2.014000      2.983000  
1 1 1 1  3  32 o 186.9000 1.553000  186.4000 2.192000  187.4000 2.202000  -0.9699000     3.107000  
1 1 1 1  3  33 o 122.9000 1.031000  121.8000 1.445000  124.1000 1.471000  -2.320000      2.062000  
1 1 1 1  3  34 o 53.73000 0.5354000 53.44000 0.7564000 54.02000 0.7580000 -0.5787000     1.071000  
1 1 1 1  3  35 o 48.14000 0.5852000 47.89000 0.8234000 48.38000 0.8318000 -0.4927000     1.170000  
1 1 1 1  3  36 o 50.20000 0.7263000 50.53000 1.037000  49.87000 1.017000  0.6599000      1.453000  
1 1 1 1  3  37 o 182.7000 1.760000  182.4000 2.485000  182.9000 2.492000  -0.5495000     3.519000  
1 1 1 1  3  38 o 117.1000 0.9877000 116.9000 1.394000  117.3000 1.399000  -0.3797000     1.975000  
1 1 1 1  3  39 o 25.94000 0.6752000 26.17000 0.9564000 25.71000 0.9534000 0.4523000      1.350000  
1 1 1 1  3  40 f 102.6000 0.8791000 102.1000 1.238000  103.1000 1.248000  -1.011000      1.758000  
1 1 1 1  3  41 o 19.86000 0.6952000 20.12000 0.9766000 19.60000 0.9898000 0.5175000      1.390000  
1 1 1 1  3  42 o 45.29000 0.5744000 44.85000 0.8110000 45.74000 0.8136000 -0.8809000     1.149000  
1 1 1 1  3  43 o 74.84000 0.7174000 74.69000 1.084000  75.00000 0.9404000 -0.3122000     1.435000  
1 1 1 1  3  44 o 65.92000 0.6907000 66.14000 0.9793000 65.69000 0.9742000 0.4469000      1.381000  
1 1 1 1  3  45 o 21.37000 0.6925000 21.49000 0.9768000 21.26000 0.9819000 0.2221000      1.385000  
1 1 1 1  3  46 o 36.51000 0.5171000 36.38000 0.6802000 36.64000 0.7789000 -0.2586000     1.034000  
1 1 1 1  3  47 o 61.69000 0.6253000 61.73000 0.9459000 61.64000 0.8182000 0.9336000E-01  1.251000  
1 1 1 1  3  48 o 26.30000 0.5414000 26.17000 0.7701000 26.42000 0.7612000 -0.2583000     1.083000  
1 1 1 1  3  49 o 4.133000 1.324000  4.662000 2.013000  3.605000 1.719000  1.057000       2.647000  
1 1 1 1  3  50 f 37.76000 0.4932000 37.54000 0.6990000 37.98000 0.6959000 -0.4467000     0.9864000 
1 1 1 1  3  51 o 14.59000 1.019000  14.93000 1.418000  14.24000 1.463000  0.6925000      2.037000  
1 1 1 1  3  52 o 15.60000 0.9866000 16.31000 1.354000  14.89000 1.435000  1.420000       1.973000  
1 1 1 1  3  53 o 31.07000 0.5366000 30.71000 0.7651000 31.44000 0.7527000 -0.7313000     1.073000  
1 1 1 1  3  54 o 21.89000 0.7440000 22.36000 1.032000  21.42000 1.072000  0.9471000      1.488000  
1 1 1 1  3  55 o 24.07000 0.6232000 23.95000 0.8778000 24.18000 0.8849000 -0.2374000     1.246000  
1 1 1 1  3  56 o 20.19000 0.7347000 19.85000 1.056000  20.52000 1.022000  -0.6733000     1.469000  
1 1 1 1  3  57 o 15.94000 1.079000  15.07000 1.598000  16.81000 1.451000  -1.739000      2.159000  
1 1 1 1  3  58 o 5.055000 1.525000  5.773000 2.304000  4.337000 1.997000  1.435000       3.049000  
1 1 1 1  3  59 o 6.851000 1.782000  7.862000 2.602000  5.839000 2.435000  2.023000       3.564000  
1 1 1 1  3  60 o 4.335000 1.425000  4.493000 2.065000  4.178000 1.964000  0.3153000      2.850000  
1 1 1 1  3  61 o 15.40000 1.063000  14.33000 1.606000  16.46000 1.393000  -2.126000      2.126000  
1 1 1 1  3  62 o 35.03000 0.6804000 34.51000 0.9693000 35.55000 0.9551000 -1.042000      1.361000  
1 1 1 1  3  63 o 5.969000 1.803000  6.298000 2.611000  5.640000 2.487000  0.6575000      3.606000  
1 1 1 1  3  64 o 23.07000 1.161000  22.85000 1.637000  23.29000 1.647000  -0.4359000     2.322000  
1 1 1 1  3  65 o 9.555000 2.419000  7.318000 2.839000  11.79000 3.917000  -4.473000      4.838000  
1 1 1 1  3  66 o 9.757000 2.766000  11.35000 4.155000  8.161000 3.653000  3.190000       5.532000  
1 1 1 1  4  0  o 179.2000 2.096000  179.2000 2.096000  179.2000 2.096000  -0.000000      0.000000  
1 1 1 1  4  1  o 320.1000 3.217000  311.0000 5.150000  329.2000 3.856000  -18.23000      6.433000  
1 1 1 1  4  2  o 25.35000 0.2608000 26.28000 0.4033000 24.42000 0.3308000 1.856000       0.5216000 
1 1 1 1  4  3  o 103.3000 0.8564000 103.3000 1.210000  103.3000 1.212000  -0.4519000E-01 1.713000  
1 1 1 1  4  4  o 363.4000 3.011000  361.3000 4.229000  365.4000 4.286000  -4.095000      6.021000  
1 1 1 1  4  5  o 390.9000 3.240000  389.3000 4.567000  392.5000 4.597000  -3.282000      6.480000  
1 1 1 1  4  6  o 83.76000 0.6973000 85.94000 1.012000  81.59000 0.9598000 4.347000       1.395000  
1 1 1 1  4  7  o 186.6000 1.600000  188.7000 2.552000  184.4000 1.929000  4.360000       3.199000  
1 1 1 1  4  8  o 241.7000 2.075000  245.8000 3.322000  237.6000 2.486000  8.283000       4.149000  
1 1 1 1  4  9  o 263.0000 2.176000  263.8000 3.086000  262.3000 3.068000  1.497000       4.352000  
1 1 1 1  4  10 o 103.3000 0.8583000 103.4000 1.216000  103.2000 1.211000  0.2650000      1.717000  
1 1 1 1  4  11 o 285.2000 2.358000  286.2000 3.347000  284.1000 3.323000  2.052000       4.716000  
1 1 1 1  4  12 o 89.52000 0.8076000 90.04000 1.227000  89.00000 1.050000  1.038000       1.615000  
1 1 1 1  4  13 o 359.8000 2.976000  360.6000 4.219000  359.1000 4.200000  1.517000       5.953000  
1 1 1 1  4  14 o 207.4000 1.716000  207.2000 2.424000  207.7000 2.430000  -0.4843000     3.432000  
1 1 1 1  4  15 o 376.6000 3.113000  376.0000 4.396000  377.2000 4.410000  -1.151000      6.227000  
1 1 1 1  4  16 o 149.1000 1.427000  150.0000 2.030000  148.2000 2.006000  1.786000       2.854000  
1 1 1 1  4  17 o 365.1000 3.486000  368.8000 4.979000  361.5000 4.881000  7.288000       6.972000  
1 1 1 1  4  18 o 212.7000 2.036000  212.3000 2.875000  213.2000 2.883000  -0.9047000     4.072000  
1 1 1 1  4  19 o 345.1000 3.296000  346.3000 4.677000  343.8000 4.645000  2.498000       6.592000  
1 1 1 1  4  20 o 239.8000 1.986000  239.5000 2.806000  240.1000 2.811000  -0.6068000     3.972000  
1 1 1 1  4  21 o 99.05000 0.9626000 97.38000 1.339000  100.7000 1.383000  -3.323000      1.925000  
1 1 1 1  4  22 o 214.6000 1.919000  213.8000 2.892000  215.4000 2.522000  -1.555000      3.837000  
1 1 1 1  4  23 o 144.3000 1.201000  142.7000 1.680000  146.0000 1.716000  -3.204000      2.401000  
1 1 1 1  4  24 o 39.17000 0.4997000 38.99000 0.7069000 39.35000 0.7066000 -0.3589000     0.9995000 
1 1 1 1  4  25 o 118.8000 1.147000  118.8000 1.622000  118.8000 1.621000  0.5666000E-01  2.294000  
1 1 1 1  4  26 o 244.1000 2.023000  243.2000 2.851000  245.0000 2.871000  -1.798000      4.046000  
1 1 1 1  4  27 o 83.10000 0.8185000 83.38000 1.160000  82.82000 1.155000  0.5609000      1.637000  
1 1 1 1  4  28 o 239.3000 2.292000  238.0000 3.224000  240.6000 3.259000  -2.537000      4.584000  
1 1 1 1  4  29 o 200.7000 1.666000  199.6000 2.343000  201.8000 2.368000  -2.197000      3.331000  
1 1 1 1  4  30 o 74.47000 0.6465000 73.95000 0.9086000 74.99000 0.9198000 -1.040000      1.293000  
1 1 1 1  4  31 o 41.25000 0.5254000 41.25000 0.7371000 41.26000 0.7489000 -0.8503000E-02 1.051000  
1 1 1 1  4  32 f 99.11000 0.8397000 99.54000 1.193000  98.68000 1.182000  0.8653000      1.679000  
1 1 1 1  4  33 o 90.87000 0.8989000 90.71000 1.269000  91.03000 1.273000  -0.3223000     1.798000  
1 1 1 1  4  34 o 60.37000 0.5723000 60.51000 0.8114000 60.23000 0.8072000 0.2781000      1.145000  
1 1 1 1  4  35 o 161.6000 1.556000  161.7000 2.204000  161.4000 2.197000  0.3629000      3.112000  
1 1 1 1  4  36 f 77.25000 0.7824000 77.08000 1.106000  77.41000 1.107000  -0.3290000     1.565000  
1 1 1 1  4  37 o 116.1000 0.9787000 116.4000 1.388000  115.8000 1.380000  0.6107000      1.957000  
1 1 1 1  4  38 o 54.49000 0.6116000 54.08000 0.8636000 54.90000 0.8662000 -0.8128000     1.223000  
1 1 1 1  4  39 o 117.6000 0.9941000 117.6000 1.406000  117.5000 1.406000  0.9029000E-01  1.988000  
1 1 1 1  4  40 o 49.94000 0.5342000 49.64000 0.7526000 50.23000 0.7583000 -0.5895000     1.068000  
1 1 1 1  4  41 o 41.48000 0.4901000 41.20000 0.6919000 41.77000 0.6944000 -0.5714000     0.9803000 
1 1 1 1  4  42 o 40.24000 0.4782000 40.75000 0.6734000 39.72000 0.6792000 1.034000       0.9564000 
1 1 1 1  4  43 o 22.75000 0.6777000 22.47000 0.9571000 23.04000 0.9597000 -0.5715000     1.355000  
1 1 1 1  4  44 o 4.863000 1.460000  5.535000 2.231000  4.192000 1.884000  1.342000       2.921000  
1 1 1 1  4  45 o 53.82000 0.6759000 52.97000 0.8532000 54.66000 1.048000  -1.693000      1.352000  
1 1 1 1  4  46 f 35.62000 0.5530000 35.66000 0.7868000 35.58000 0.7773000 0.7555000E-01  1.106000  
1 1 1 1  4  47 o 20.01000 0.6436000 20.61000 0.8925000 19.40000 0.9275000 1.210000       1.287000  
1 1 1 1  4  48 o 9.768000 1.475000  10.59000 1.963000  8.944000 2.202000  1.649000       2.950000  
1 1 1 1  4  49 o 34.69000 0.4958000 34.25000 0.7039000 35.12000 0.6985000 -0.8669000     0.9916000 
1 1 1 1  4  50 o 36.99000 0.4979000 36.64000 0.7080000 37.35000 0.7003000 -0.7120000     0.9958000 
1 1 1 1  4  51 o 14.04000 1.074000  14.59000 1.461000  13.48000 1.574000  1.111000       2.148000  
1 1 1 1  4  52 o 15.85000 0.8429000 15.49000 1.222000  16.20000 1.161000  -0.7049000     1.686000  
1 1 1 1  4  53 o 13.84000 1.135000  14.80000 1.497000  12.88000 1.706000  1.919000       2.270000  
1 1 1 1  4  54 o 27.76000 0.5640000 28.03000 0.7922000 27.49000 0.8029000 0.5408000      1.128000  
1 1 1 1  4  55 o 12.50000 1.109000  13.62000 1.411000  11.38000 1.710000  2.239000       2.217000  
1 1 1 1  4  56 o 26.63000 0.5911000 26.36000 0.8459000 26.90000 0.8259000 -0.5309000     1.182000  
1 1 1 1  4  57 o 16.18000 0.9320000 16.33000 1.298000  16.03000 1.338000  0.3051000      1.864000  
1 1 1 1  4  58 o 10.76000 1.597000  10.34000 2.335000  11.19000 2.180000  -0.8548000     3.194000  
1 1 1 1  4  59 o 14.13000 1.124000  14.33000 1.570000  13.93000 1.608000  0.4061000      2.248000  
1 1 1 1  4  60 o 13.45000 1.368000  13.49000 1.931000  13.40000 1.937000  0.9600000E-01  2.735000  
1 1 1 1  4  61 o 10.39000 1.718000  11.70000 2.243000  9.085000 2.601000  2.614000       3.435000  
1 1 1 1  4  62 o 7.574000 1.807000  5.845000 2.479000  9.304000 2.630000  -3.459000      3.614000  
1 1 1 1  4  63 o 12.64000 1.939000  13.21000 2.627000  12.07000 2.854000  1.141000       3.879000  
1 1 1 1  4  64 o 16.86000 2.346000  15.94000 3.488000  17.77000 3.139000  -1.835000      4.693000  
1 1 1 1  4  65 o 9.309000 2.744000  9.806000 3.973000  8.811000 3.785000  0.9956000      5.488000  
1 1 1 1  4  66 o 19.49000 2.514000  16.83000 3.964000  22.16000 3.092000  -5.333000      5.028000  
1 1 1 1  5  0  o 128.0000 1.498000  128.0000 1.498000  128.0000 1.498000  0.000000       0.000000  
1 1 1 1  5  1  o 220.7000 1.974000  222.7000 3.009000  218.6000 2.556000  4.174000       3.948000  
1 1 1 1  5  2  o 96.89000 0.8320000 97.42000 1.322000  96.37000 1.010000  1.049000       1.664000  
1 1 1 1  5  3  o 395.0000 3.534000  390.7000 5.293000  399.4000 4.683000  -8.749000      7.067000  
1 1 1 1  5  4  f 124.1000 1.029000  122.5000 1.436000  125.7000 1.475000  -3.255000      2.058000  
1 1 1 1  5  5  o 77.07000 0.6924000 75.79000 1.032000  78.35000 0.9232000 -2.561000      1.385000  
1 1 1 1  5  6  o 256.0000 2.120000  257.4000 3.017000  254.5000 2.979000  2.936000       4.240000  
1 1 1 1  5  7  o 145.5000 1.252000  148.8000 2.013000  142.1000 1.489000  6.760000       2.504000  
1 1 1 1  5  8  o 260.6000 2.238000  264.9000 3.581000  256.4000 2.686000  8.476000       4.477000  
1 1 1 1  5  9  o 234.8000 2.008000  235.5000 3.182000  234.1000 2.449000  1.340000       4.016000  
1 1 1 1  5  10 o 79.64000 0.6914000 81.22000 1.109000  78.06000 0.8259000 3.155000       1.383000  
1 1 1 1  5  11 o 119.3000 0.9904000 121.8000 1.431000  116.7000 1.369000  5.116000       1.981000  
1 1 1 1  5  12 o 153.4000 1.271000  152.8000 1.792000  153.9000 1.803000  -1.100000      2.542000  
1 1 1 1  5  13 o 224.9000 1.860000  224.7000 2.629000  225.1000 2.633000  -0.4264000     3.721000  
1 1 1 1  5  14 o 379.0000 3.133000  379.9000 4.441000  378.1000 4.420000  1.717000       6.266000  
1 1 1 1  5  15 o 239.5000 2.288000  240.2000 3.247000  238.7000 3.225000  1.542000       4.576000  
1 1 1 1  5  16 o 293.0000 2.423000  294.3000 3.442000  291.6000 3.411000  2.697000       4.846000  
1 1 1 1  5  17 o 483.8000 4.626000  487.8000 6.597000  479.7000 6.487000  8.112000       9.252000  
1 1 1 1  5  18 o 113.7000 1.096000  114.9000 1.566000  112.5000 1.534000  2.338000       2.192000  
1 1 1 1  5  19 o 107.4000 1.041000  107.9000 1.479000  106.9000 1.467000  0.9258000      2.083000  
1 1 1 1  5  20 o 158.2000 1.314000  158.0000 1.858000  158.3000 1.858000  -0.3173000     2.628000  
1 1 1 1  5  21 o 103.6000 0.8690000 102.8000 1.221000  104.4000 1.237000  -1.576000      1.738000  
1 1 1 1  5  22 o 243.1000 2.012000  243.6000 2.852000  242.6000 2.840000  0.9925000      4.024000  
1 1 1 1  5  23 o 67.77000 0.5909000 66.68000 0.8252000 68.85000 0.8459000 -2.174000      1.182000  
1 1 1 1  5  24 o 149.9000 1.247000  149.7000 1.761000  150.1000 1.765000  -0.3962000     2.493000  
1 1 1 1  5  25 f 58.76000 0.6119000 57.91000 0.8560000 59.61000 0.8745000 -1.703000      1.224000  
1 1 1 1  5  26 o 19.40000 0.6241000 20.05000 0.8507000 18.76000 0.9133000 1.293000       1.248000  
1 1 1 1  5  27 o 111.5000 0.9352000 112.4000 1.333000  110.7000 1.312000  1.725000       1.870000  
1 1 1 1  5  28 o 49.73000 0.5514000 49.17000 0.7729000 50.29000 0.7865000 -1.127000      1.103000  
1 1 1 1  5  29 o 57.10000 0.6049000 57.35000 0.8545000 56.85000 0.8564000 0.4947000      1.210000  
1 1 1 1  5  30 o 83.01000 0.7117000 82.60000 1.002000  83.42000 1.011000  -0.8252000     1.423000  
1 1 1 1  5  31 f 105.4000 1.027000  105.3000 1.451000  105.4000 1.453000  -0.1937000     2.054000  
1 1 1 1  5  32 o 109.2000 0.9200000 109.3000 1.302000  109.1000 1.300000  0.2032000      1.840000  
1 1 1 1  5  33 o 161.7000 1.347000  160.8000 1.895000  162.6000 1.916000  -1.808000      2.695000  
1 1 1 1  5  34 o 116.0000 1.128000  116.2000 1.601000  115.7000 1.591000  0.5760000      2.257000  
1 1 1 1  5  35 o 150.1000 1.447000  149.6000 2.041000  150.6000 2.052000  -0.9404000     2.894000  
1 1 1 1  5  36 o 139.8000 1.169000  139.1000 1.646000  140.5000 1.662000  -1.482000      2.339000  
1 1 1 1  5  37 o 163.8000 1.577000  163.6000 2.229000  163.9000 2.232000  -0.2827000     3.154000  
1 1 1 1  5  38 o 86.96000 0.7519000 86.57000 1.059000  87.34000 1.068000  -0.7708000     1.504000  
1 1 1 1  5  39 o 69.22000 0.6287000 68.77000 0.8848000 69.66000 0.8935000 -0.8945000     1.257000  
1 1 1 1  5  40 o 77.64000 0.7941000 77.34000 1.120000  77.94000 1.126000  -0.6050000     1.588000  
1 1 1 1  5  41 o 53.08000 0.5299000 52.91000 0.7453000 53.25000 0.7535000 -0.3426000     1.060000  
1 1 1 1  5  42 o 44.22000 0.4805000 43.84000 0.6775000 44.61000 0.6815000 -0.7753000     0.9610000 
1 1 1 1  5  43 o 16.18000 0.7395000 16.49000 1.019000  15.87000 1.072000  0.6231000      1.479000  
1 1 1 1  5  44 o 63.39000 0.6753000 62.99000 0.9500000 63.79000 0.9601000 -0.8092000     1.351000  
1 1 1 1  5  45 o 49.95000 0.5495000 50.25000 0.8364000 49.66000 0.7129000 0.5821000      1.099000  
1 1 1 1  5  46 o 4.892000 1.485000  5.132000 2.152000  4.653000 2.046000  0.4785000      2.969000  
1 1 1 1  5  47 o 28.79000 0.5753000 28.51000 0.8129000 29.07000 0.8143000 -0.5619000     1.151000  
1 1 1 1  5  48 o 22.92000 0.5788000 22.52000 0.8323000 23.32000 0.8045000 -0.8063000     1.158000  
1 1 1 1  5  49 o 43.12000 0.4936000 43.07000 0.6993000 43.17000 0.6967000 -0.9218000E-01 0.9871000 
1 1 1 1  5  50 o 9.070000 1.577000  10.05000 2.100000  8.093000 2.354000  1.954000       3.154000  
1 1 1 1  5  51 o 29.02000 0.5306000 28.97000 0.7507000 29.07000 0.7501000 -0.9874000E-01 1.061000  
1 1 1 1  5  52 o 28.33000 0.6218000 28.06000 0.8867000 28.61000 0.8719000 -0.5529000     1.244000  
1 1 1 1  5  53 o 28.72000 0.5570000 28.48000 0.7959000 28.97000 0.7796000 -0.4835000     1.114000  
1 1 1 1  5  54 o 19.83000 0.7130000 19.39000 1.037000  20.27000 0.9788000 -0.8821000     1.426000  
1 1 1 1  5  55 o 39.44000 0.5144000 39.14000 0.7304000 39.74000 0.7246000 -0.5964000     1.029000  
1 1 1 1  5  56 o 17.03000 0.8381000 16.95000 1.194000  17.11000 1.176000  -0.1609000     1.676000  
1 1 1 1  5  57 o 15.23000 0.9299000 14.54000 1.375000  15.93000 1.252000  -1.391000      1.860000  
1 1 1 1  5  58 o 7.303000 1.757000  7.100000 2.415000  7.507000 2.551000  -0.4076000     3.513000  
1 1 1 1  5  59 o 18.89000 0.9468000 18.83000 1.343000  18.95000 1.335000  -0.1212000     1.894000  
1 1 1 1  5  60 o 20.81000 0.7998000 20.64000 1.133000  20.98000 1.129000  -0.3384000     1.600000  
1 1 1 1  5  61 o 8.685000 2.112000  8.443000 2.991000  8.928000 2.983000  -0.4848000     4.224000  
1 1 1 1  5  62 o 12.39000 1.890000  12.10000 2.669000  12.69000 2.677000  -0.5931000     3.780000  
1 1 1 1  5  63 o 14.30000 2.651000  14.18000 3.804000  14.43000 3.692000  -0.2573000     5.302000  
1 1 1 1  5  64 o 13.87000 2.813000  14.66000 3.931000  13.08000 4.026000  1.581000       5.627000  
1 1 1 1  5  65 o 26.15000 1.718000  25.92000 2.486000  26.38000 2.374000  -0.4555000     3.437000  
1 1 1 1  5  66 o 13.37000 3.052000  13.48000 4.276000  13.27000 4.355000  0.2091000      6.103000  
1 1 1 1  6  0  o 149.6000 1.753000  149.6000 1.753000  149.6000 1.753000  -0.000000      0.000000  
1 1 1 1  6  1  o 277.3000 2.295000  276.7000 3.239000  278.0000 3.253000  -1.347000      4.591000  
1 1 1 1  6  2  o 103.4000 0.8877000 104.3000 1.413000  102.5000 1.075000  1.791000       1.775000  
1 1 1 1  6  3  o 76.55000 0.7514000 75.55000 1.261000  77.54000 0.8174000 -1.988000      1.503000  
1 1 1 1  6  4  f 96.67000 0.8668000 95.99000 1.303000  97.36000 1.144000  -1.372000      1.734000  
1 1 1 1  6  5  o 250.1000 2.073000  248.1000 2.905000  252.0000 2.957000  -3.875000      4.146000  
1 1 1 1  6  6  f 82.12000 0.7917000 81.49000 1.110000  82.76000 1.129000  -1.265000      1.583000  
1 1 1 1  6  7  f 93.83000 0.9671000 96.51000 1.608000  91.15000 1.075000  5.360000       1.934000  
1 1 1 1  6  8  o 226.8000 1.943000  228.0000 3.082000  225.7000 2.368000  2.236000       3.887000  
1 1 1 1  6  9  o 324.0000 2.784000  328.7000 4.453000  319.2000 3.343000  9.517000       5.568000  
1 1 1 1  6  10 o 150.0000 1.287000  151.4000 2.048000  148.5000 1.558000  2.897000       2.573000  
1 1 1 1  6  11 o 169.8000 1.453000  169.9000 2.298000  169.8000 1.779000  0.9064000E-01  2.906000  
1 1 1 1  6  12 o 458.2000 4.098000  457.6000 6.189000  458.8000 5.373000  -1.238000      8.196000  
1 1 1 1  6  13 o 392.4000 3.245000  394.9000 4.620000  389.8000 4.557000  5.129000       6.489000  
1 1 1 1  6  14 o 357.4000 3.415000  359.3000 4.855000  355.5000 4.804000  3.784000       6.830000  
1 1 1 1  6  15 o 317.2000 2.623000  320.9000 3.754000  313.5000 3.666000  7.437000       5.247000  
1 1 1 1  6  16 o 231.8000 2.477000  231.7000 3.131000  231.8000 3.838000  -0.8090000E-01 4.954000  
1 1 1 1  6  17 o 317.3000 3.718000  318.7000 5.278000  315.9000 5.237000  2.834000       7.435000  
1 1 1 1  6  18 o 386.4000 3.197000  387.6000 4.536000  385.3000 4.507000  2.298000       6.395000  
1 1 1 1  6  19 o 474.5000 3.926000  475.1000 5.560000  473.9000 5.545000  1.177000       7.853000  
1 1 1 1  6  20 o 73.19000 0.6312000 73.73000 0.8992000 72.66000 0.8860000 1.068000       1.262000  
1 1 1 1  6  21 o 228.6000 2.045000  229.2000 3.100000  228.0000 2.669000  1.228000       4.091000  
1 1 1 1  6  22 o 79.26000 0.6772000 79.23000 0.9580000 79.29000 0.9576000 -0.5544000E-01 1.354000  
1 1 1 1  6  23 o 169.1000 1.403000  168.2000 1.975000  169.9000 1.994000  -1.708000      2.806000  
1 1 1 1  6  24 o 133.2000 1.109000  131.7000 1.551000  134.8000 1.587000  -3.134000      2.219000  
1 1 1 1  6  25 o 72.72000 0.6269000 72.08000 0.8801000 73.36000 0.8931000 -1.282000      1.254000  
1 1 1 1  6  26 o 41.86000 0.5031000 42.24000 0.7095000 41.48000 0.7134000 0.7581000      1.006000  
1 1 1 1  6  27 o 122.0000 1.180000  121.3000 1.660000  122.8000 1.678000  -1.424000      2.360000  
1 1 1 1  6  28 o 65.27000 0.5775000 64.32000 0.8072000 66.21000 0.8261000 -1.886000      1.155000  
1 1 1 1  6  29 o 117.6000 1.397000  116.8000 1.962000  118.4000 1.989000  -1.536000      2.794000  
1 1 1 1  6  30 o 86.20000 0.8500000 85.81000 1.196000  86.59000 1.208000  -0.7853000     1.700000  
1 1 1 1  6  31 o 122.3000 1.024000  121.0000 1.434000  123.6000 1.463000  -2.574000      2.048000  
1 1 1 1  6  32 o 104.4000 0.8816000 103.7000 1.240000  105.0000 1.253000  -1.329000      1.763000  
1 1 1 1  6  33 o 109.3000 1.067000  109.4000 1.512000  109.2000 1.507000  0.2361000      2.135000  
1 1 1 1  6  34 o 84.79000 0.8469000 85.49000 1.208000  84.09000 1.187000  1.408000       1.694000  
1 1 1 1  6  35 o 90.65000 0.7793000 90.51000 1.102000  90.79000 1.103000  -0.2808000     1.559000  
1 1 1 1  6  36 o 72.33000 0.7410000 72.59000 1.053000  72.07000 1.043000  0.5179000      1.482000  
1 1 1 1  6  37 o 27.96000 0.5292000 28.01000 0.7466000 27.91000 0.7502000 0.1059000      1.058000  
1 1 1 1  6  38 o 22.54000 0.6138000 22.13000 0.8740000 22.95000 0.8620000 -0.8206000     1.228000  
1 1 1 1  6  39 o 21.16000 0.7651000 22.24000 1.105000  20.08000 1.058000  2.160000       1.530000  
1 1 1 1  6  40 o 26.25000 0.5604000 25.28000 0.8049000 27.23000 0.7799000 -1.950000      1.121000  
1 1 1 1  6  41 o 71.30000 0.6365000 71.32000 0.9005000 71.28000 0.8997000 0.3812000E-01  1.273000  
1 1 1 1  6  42 f 56.06000 0.6162000 55.48000 0.8675000 56.64000 0.8753000 -1.161000      1.232000  
1 1 1 1  6  43 f 43.25000 0.5525000 43.27000 0.7791000 43.23000 0.7836000 0.4155000E-01  1.105000  
1 1 1 1  6  44 o 17.65000 0.6873000 17.82000 0.9670000 17.48000 0.9771000 0.3392000      1.375000  
1 1 1 1  6  45 o 18.20000 0.7911000 17.90000 1.131000  18.51000 1.106000  -0.6067000     1.582000  
1 1 1 1  6  46 o 50.49000 0.5556000 50.69000 0.8458000 50.29000 0.7206000 0.4092000      1.111000  
1 1 1 1  6  47 o 23.50000 0.6027000 22.74000 0.9197000 24.25000 0.7792000 -1.507000      1.205000  
1 1 1 1  6  48 o 24.73000 0.6223000 24.10000 0.8932000 25.35000 0.8668000 -1.241000      1.245000  
1 1 1 1  6  49 o 41.56000 0.5658000 41.37000 0.8006000 41.75000 0.7999000 -0.3739000     1.132000  
1 1 1 1  6  50 o 38.05000 0.4874000 38.15000 0.6879000 37.96000 0.6906000 0.1922000      0.9747000 
1 1 1 1  6  51 o 20.06000 0.7480000 20.33000 1.040000  19.80000 1.075000  0.5336000      1.496000  
1 1 1 1  6  52 o 29.92000 0.6342000 29.93000 0.8994000 29.92000 0.8944000 0.1547000E-02  1.268000  
1 1 1 1  6  53 o 53.02000 0.5454000 52.51000 0.7697000 53.53000 0.7730000 -1.017000      1.091000  
1 1 1 1  6  54 f 43.80000 0.5147000 43.68000 0.7291000 43.91000 0.7267000 -0.2213000     1.029000  
1 1 1 1  6  55 o 12.09000 1.155000  11.96000 1.652000  12.21000 1.614000  -0.2471000     2.310000  
1 1 1 1  6  56 o 26.80000 0.5933000 26.11000 0.8557000 27.49000 0.8220000 -1.381000      1.187000  
1 1 1 1  6  57 o 25.13000 0.6146000 25.51000 0.8586000 24.74000 0.8795000 0.7749000      1.229000  
1 1 1 1  6  58 o 11.05000 1.322000  11.21000 1.834000  10.89000 1.905000  0.3148000      2.644000  
1 1 1 1  6  59 o 32.64000 0.6701000 32.17000 0.9454000 33.10000 0.9501000 -0.9315000     1.340000  
1 1 1 1  6  60 o 6.778000 1.939000  7.460000 2.840000  6.097000 2.641000  1.364000       3.878000  
1 1 1 1  6  61 o 11.21000 1.708000  11.13000 2.426000  11.29000 2.404000  -0.1638000     3.416000  
1 1 1 1  6  62 o 15.45000 2.578000  13.87000 3.901000  17.02000 3.371000  -3.155000      5.155000  
1 1 1 1  6  63 o 13.16000 2.678000  10.54000 3.930000  15.77000 3.640000  -5.230000      5.356000  
1 1 1 1  6  64 o 9.655000 2.749000  10.27000 4.001000  9.041000 3.770000  1.228000       5.498000  
1 1 1 1  6  65 o 23.01000 2.219000  19.91000 3.585000  26.11000 2.615000  -6.200000      4.437000  
1 1 1 1  7  0  o 125.0000 1.465000  125.0000 1.465000  125.0000 1.465000  0.000000       0.000000  
1 1 1 1  7  1  o 151.8000 1.256000  152.9000 1.790000  150.6000 1.762000  2.292000       2.512000  
1 1 1 1  7  2  o 96.18000 0.8654000 98.24000 1.332000  94.12000 1.105000  4.126000       1.731000  
1 1 1 1  7  3  o 116.4000 1.138000  115.2000 1.911000  117.7000 1.236000  -2.494000      2.276000  
1 1 1 1  7  4  o 46.41000 0.4696000 44.72000 0.7818000 48.10000 0.5203000 -3.384000      0.9391000 
1 1 1 1  7  5  o 282.3000 2.419000  282.8000 3.834000  281.8000 2.952000  0.9995000      4.839000  
1 1 1 1  7  6  o 327.5000 2.932000  325.9000 4.412000  329.2000 3.862000  -3.275000      5.863000  
1 1 1 1  7  7  o 198.0000 1.773000  195.3000 2.646000  200.7000 2.359000  -5.323000      3.545000  
1 1 1 1  7  8  o 181.2000 1.734000  182.4000 2.468000  180.0000 2.435000  2.401000       3.467000  
1 1 1 1  7  9  o 170.5000 1.527000  171.0000 2.314000  170.0000 1.993000  1.036000       3.054000  
1 1 1 1  7  10 f 427.4000 3.668000  431.9000 5.844000  422.9000 4.433000  9.042000       7.335000  
1 1 1 1  7  11 o 434.8000 3.725000  436.6000 5.909000  433.1000 4.536000  3.506000       7.449000  
1 1 1 1  7  12 o 532.6000 4.555000  532.2000 7.201000  533.0000 5.580000  -0.8290000     9.110000  
1 1 1 1  7  13 o 411.5000 4.189000  415.7000 6.886000  407.4000 4.770000  8.354000       8.377000  
1 1 1 1  7  14 o 413.4000 4.419000  414.0000 6.855000  412.8000 5.579000  1.229000       8.839000  
1 1 1 1  7  15 o 132.7000 1.425000  133.0000 2.212000  132.5000 1.797000  0.4615000      2.850000  
1 1 1 1  7  16 o 400.5000 3.828000  403.8000 5.459000  397.1000 5.368000  6.779000       7.656000  
1 1 1 1  7  17 o 471.7000 3.904000  474.2000 5.551000  469.3000 5.492000  4.920000       7.809000  
1 1 1 1  7  18 o 139.3000 1.160000  139.6000 1.646000  139.0000 1.635000  0.6245000      2.320000  
1 1 1 1  7  19 o 228.4000 1.891000  226.6000 2.656000  230.2000 2.694000  -3.541000      3.783000  
1 1 1 1  7  20 o 259.9000 2.153000  257.7000 3.022000  262.2000 3.069000  -4.471000      4.306000  
1 1 1 1  7  21 o 129.9000 1.082000  130.2000 1.534000  129.6000 1.526000  0.6098000      2.163000  
1 1 1 1  7  22 o 290.9000 2.409000  288.1000 3.376000  293.7000 3.438000  -5.551000      4.818000  
1 1 1 1  7  23 o 137.7000 1.146000  137.0000 1.613000  138.3000 1.628000  -1.271000      2.292000  
1 1 1 1  7  24 o 125.2000 1.045000  123.8000 1.462000  126.6000 1.493000  -2.785000      2.090000  
1 1 1 1  7  25 o 184.2000 1.528000  183.2000 2.149000  185.1000 2.171000  -1.893000      3.055000  
1 1 1 1  7  26 o 153.8000 1.280000  151.8000 1.787000  155.8000 1.831000  -3.962000      2.559000  
1 1 1 1  7  27 o 191.4000 1.836000  189.0000 2.565000  193.8000 2.627000  -4.765000      3.672000  
1 1 1 1  7  28 o 122.8000 1.188000  120.6000 1.651000  125.1000 1.708000  -4.506000      2.376000  
1 1 1 1  7  29 o 93.89000 0.7952000 93.65000 1.122000  94.13000 1.127000  -0.4791000     1.590000  
1 1 1 1  7  30 o 47.72000 0.5450000 47.62000 0.7679000 47.81000 0.7737000 -0.1901000     1.090000  
1 1 1 1  7  31 o 69.85000 0.7111000 70.28000 1.010000  69.42000 1.001000  0.8607000      1.422000  
1 1 1 1  7  32 o 140.0000 1.351000  138.8000 1.895000  141.1000 1.925000  -2.381000      2.701000  
1 1 1 1  7  33 o 86.95000 0.8657000 87.45000 1.232000  86.44000 1.216000  1.013000       1.731000  
1 1 1 1  7  34 o 24.79000 0.5549000 25.01000 0.7865000 24.56000 0.7831000 0.4549000      1.110000  
1 1 1 1  7  35 o 8.323000 1.605000  9.402000 2.183000  7.244000 2.352000  2.158000       3.209000  
1 1 1 1  7  36 o 176.5000 1.470000  176.2000 2.076000  176.8000 2.082000  -0.5383000     2.940000  
1 1 1 1  7  37 o 38.87000 0.4900000 38.80000 0.6928000 38.95000 0.6931000 -0.1580000     0.9800000 
1 1 1 1  7  38 o 73.49000 0.6584000 72.72000 0.9241000 74.26000 0.9381000 -1.544000      1.317000  
1 1 1 1  7  39 o 48.74000 0.5261000 48.41000 0.7414000 49.07000 0.7465000 -0.6578000     1.052000  
1 1 1 1  7  40 o 26.42000 0.5450000 26.55000 0.7652000 26.29000 0.7762000 0.2644000      1.090000  
1 1 1 1  7  41 o 19.41000 0.6376000 20.05000 0.8721000 18.77000 0.9303000 1.274000       1.275000  
1 1 1 1  7  42 o 57.87000 0.5443000 57.66000 0.7683000 58.07000 0.7711000 -0.4080000     1.089000  
1 1 1 1  7  43 o 14.69000 0.7943000 14.95000 1.106000  14.44000 1.140000  0.5106000      1.589000  
1 1 1 1  7  44 o 12.55000 1.080000  13.38000 1.426000  11.72000 1.623000  1.660000       2.160000  
1 1 1 1  7  45 o 92.37000 0.7959000 92.40000 1.126000  92.34000 1.125000  0.5925000E-01  1.592000  
1 1 1 1  7  46 o 25.73000 0.6345000 25.68000 0.8944000 25.78000 0.9001000 -0.1015000     1.269000  
1 1 1 1  7  47 o 28.83000 0.5886000 29.14000 0.8261000 28.51000 0.8387000 0.6310000      1.177000  
1 1 1 1  7  48 o 26.62000 0.6158000 26.94000 0.8839000 26.31000 0.8576000 0.6359000      1.232000  
1 1 1 1  7  49 o 27.15000 0.5999000 26.99000 0.8545000 27.30000 0.8422000 -0.3104000     1.200000  
1 1 1 1  7  50 o 16.21000 0.8764000 14.79000 1.339000  17.63000 1.131000  -2.839000      1.753000  
1 1 1 1  7  51 f 31.24000 0.5032000 30.97000 0.7170000 31.51000 0.7063000 -0.5382000     1.006000  
1 1 1 1  7  52 o 16.65000 0.8116000 16.83000 1.140000  16.46000 1.156000  0.3757000      1.623000  
1 1 1 1  7  53 o 23.60000 0.6719000 23.12000 0.8975000 24.09000 1.000000  -0.9710000     1.344000  
1 1 1 1  7  54 o 29.01000 0.5461000 28.89000 0.7743000 29.14000 0.7702000 -0.2467000     1.092000  
1 1 1 1  7  55 o 32.97000 0.5235000 33.09000 0.7413000 32.85000 0.7395000 0.2411000      1.047000  
1 1 1 1  7  56 o 10.47000 1.344000  10.25000 1.929000  10.69000 1.873000  -0.4408000     2.689000  
1 1 1 1  7  57 f 23.14000 0.6746000 22.85000 0.9535000 23.42000 0.9546000 -0.5671000     1.349000  
1 1 1 1  7  58 o 21.66000 0.7151000 21.20000 1.025000  22.12000 0.9977000 -0.9242000     1.430000  
1 1 1 1  7  59 o 5.264000 1.650000  5.173000 2.314000  5.356000 2.352000  -0.1834000     3.300000  
1 1 1 1  7  60 o 21.48000 1.511000  22.11000 2.067000  20.84000 2.204000  1.262000       3.021000  
1 1 1 1  7  62 o 12.08000 2.738000  10.31000 3.927000  13.86000 3.816000  -3.548000      5.476000  
1 1 1 1  7  63 o 6.253000 2.130000  6.035000 2.943000  6.470000 3.080000  -0.4349000     4.260000  
1 1 1 1  7  64 o 12.45000 3.005000  12.92000 4.308000  11.97000 4.190000  0.9434000      6.010000  
1 1 1 1  8  0  o 180.8000 2.116000  180.8000 2.116000  180.8000 2.116000  0.000000       0.000000  
1 1 1 1  8  1  o 278.6000 2.304000  277.4000 3.245000  279.8000 3.272000  -2.427000      4.608000  
1 1 1 1  8  2  o 73.54000 0.6146000 74.30000 0.8786000 72.79000 0.8598000 1.507000       1.229000  
1 1 1 1  8  3  o 150.6000 1.290000  151.0000 2.043000  150.3000 1.575000  0.7366000      2.579000  
1 1 1 1  8  4  o 48.15000 0.4495000 49.44000 0.6946000 46.86000 0.5708000 2.581000       0.8990000 
1 1 1 1  8  5  o 230.0000 2.256000  230.8000 3.822000  229.2000 2.400000  1.604000       4.513000  
1 1 1 1  8  6  o 259.6000 2.221000  259.7000 3.512000  259.5000 2.720000  0.2227000      4.442000  
1 1 1 1  8  7  o 75.85000 0.8240000 76.05000 1.280000  75.66000 1.038000  0.3872000      1.648000  
1 1 1 1  8  8  o 347.8000 3.721000  348.5000 5.773000  347.1000 4.696000  1.364000       7.442000  
1 1 1 1  8  9  o 238.4000 2.546000  237.3000 3.927000  239.4000 3.241000  -2.171000      5.092000  
1 1 1 1  8  10 o 273.0000 2.611000  274.5000 3.712000  271.6000 3.673000  2.831000       5.222000  
1 1 1 1  8  11 o 155.2000 1.397000  157.6000 2.140000  152.8000 1.795000  4.825000       2.793000  
1 1 1 1  8  12 o 183.6000 2.629000  181.9000 4.268000  185.3000 3.071000  -3.344000      5.258000  
1 1 1 1  8  13 o 314.3000 2.689000  315.1000 4.261000  313.5000 3.283000  1.603000       5.379000  
1 1 1 1  8  14 o 343.2000 3.486000  344.3000 5.704000  342.1000 4.010000  2.141000       6.972000  
1 1 1 1  8  15 o 220.8000 2.242000  221.3000 3.667000  220.4000 2.580000  0.9111000      4.483000  
1 1 1 1  8  16 o 235.1000 2.103000  235.3000 3.183000  234.8000 2.749000  0.5548000      4.205000  
1 1 1 1  8  17 o 109.2000 0.9141000 109.9000 1.301000  108.5000 1.284000  1.423000       1.828000  
1 1 1 1  8  18 o 209.0000 1.732000  204.8000 2.402000  213.2000 2.496000  -8.379000      3.464000  
1 1 1 1  8  19 o 95.77000 0.8054000 94.64000 1.127000  96.89000 1.151000  -2.249000      1.611000  
1 1 1 1  8  20 o 279.9000 2.317000  277.6000 3.251000  282.2000 3.303000  -4.645000      4.635000  
1 1 1 1  8  21 o 292.8000 2.424000  292.5000 3.425000  293.1000 3.430000  -0.5221000     4.847000  
1 1 1 1  8  22 o 60.67000 0.5364000 60.16000 0.7540000 61.19000 0.7632000 -1.029000      1.073000  
1 1 1 1  8  23 o 276.9000 2.293000  275.4000 3.226000  278.5000 3.260000  -3.055000      4.587000  
1 1 1 1  8  24 o 209.4000 1.737000  207.0000 2.429000  211.8000 2.483000  -4.807000      3.474000  
1 1 1 1  8  25 f 108.0000 1.049000  106.3000 1.461000  109.7000 1.504000  -3.353000      2.097000  
1 1 1 1  8  26 o 181.3000 1.505000  180.1000 2.115000  182.4000 2.142000  -2.275000      3.010000  
1 1 1 1  8  27 o 38.07000 0.4216000 37.90000 0.5957000 38.24000 0.5968000 -0.3383000     0.8432000 
1 1 1 1  8  28 o 102.6000 0.9985000 101.7000 1.401000  103.4000 1.423000  -1.710000      1.997000  
1 1 1 1  8  29 o 96.82000 0.9467000 95.01000 1.316000  98.62000 1.361000  -3.610000      1.893000  
1 1 1 1  8  30 o 187.6000 1.559000  185.2000 2.176000  190.0000 2.232000  -4.756000      3.117000  
1 1 1 1  8  31 o 86.98000 1.054000  86.17000 1.478000  87.79000 1.504000  -1.614000      2.109000  
1 1 1 1  8  32 o 164.9000 1.944000  164.8000 2.748000  165.0000 2.752000  -0.2783000     3.889000  
1 1 1 1  8  33 o 90.00000 0.7716000 89.08000 1.081000  90.91000 1.101000  -1.833000      1.543000  
1 1 1 1  8  34 o 25.37000 0.6112000 25.42000 0.8715000 25.32000 0.8572000 0.9641000E-01  1.222000  
1 1 1 1  8  35 o 100.7000 0.8562000 100.5000 1.210000  100.8000 1.212000  -0.2856000     1.712000  
1 1 1 1  8  36 o 80.02000 0.6990000 79.08000 0.9790000 80.95000 0.9979000 -1.872000      1.398000  
1 1 1 1  8  37 o 99.45000 0.8486000 99.08000 1.196000  99.81000 1.204000  -0.7280000     1.697000  
1 1 1 1  8  38 o 94.87000 0.8164000 94.50000 1.151000  95.24000 1.158000  -0.7408000     1.633000  
1 1 1 1  8  39 o 91.29000 0.7890000 91.04000 1.113000  91.53000 1.118000  -0.4954000     1.578000  
1 1 1 1  8  40 o 38.36000 0.4717000 38.38000 0.6657000 38.35000 0.6686000 0.2974000E-01  0.9435000 
1 1 1 1  8  41 o 29.74000 0.4782000 29.41000 0.6775000 30.08000 0.6750000 -0.6757000     0.9564000 
1 1 1 1  8  42 o 60.32000 0.5606000 60.73000 0.7971000 59.90000 0.7885000 0.8347000      1.121000  
1 1 1 1  8  43 o 23.28000 0.5415000 22.53000 0.7794000 24.02000 0.7520000 -1.490000      1.083000  
1 1 1 1  8  44 o 31.89000 0.4769000 31.46000 0.6750000 32.33000 0.6738000 -0.8663000     0.9538000 
1 1 1 1  8  45 o 5.127000 1.385000  6.483000 2.143000  3.771000 1.757000  2.712000       2.771000  
1 1 1 1  8  46 o 19.46000 0.7260000 19.91000 1.009000  19.01000 1.045000  0.9027000      1.452000  
1 1 1 1  8  47 f 6.789000 1.810000  6.179000 2.496000  7.398000 2.621000  -1.219000      3.619000  
1 1 1 1  8  48 o 40.46000 0.5622000 40.34000 0.7917000 40.58000 0.7984000 -0.2369000     1.124000  
1 1 1 1  8  49 o 36.48000 0.5559000 36.51000 0.7911000 36.46000 0.7811000 0.5967000E-01  1.112000  
1 1 1 1  8  50 o 44.30000 0.5719000 44.53000 0.8078000 44.07000 0.8099000 0.4660000      1.144000  
1 1 1 1  8  51 o 25.44000 0.5707000 26.10000 0.7912000 24.78000 0.8227000 1.328000       1.141000  
1 1 1 1  8  52 o 11.58000 1.166000  12.11000 1.558000  11.05000 1.735000  1.056000       2.331000  
1 1 1 1  8  53 o 39.28000 0.5093000 39.04000 0.7174000 39.52000 0.7232000 -0.4824000     1.019000  
1 1 1 1  8  54 o 10.84000 1.261000  11.48000 1.652000  10.21000 1.904000  1.266000       2.521000  
1 1 1 1  8  55 o 27.41000 0.6606000 27.06000 0.9420000 27.76000 0.9264000 -0.6958000     1.321000  
1 1 1 1  8  56 o 40.44000 0.5233000 40.27000 0.7397000 40.62000 0.7405000 -0.3500000     1.047000  
1 1 1 1  8  57 o 6.603000 1.673000  6.700000 2.356000  6.507000 2.376000  0.1931000      3.346000  
1 1 1 1  8  58 o 18.48000 0.9749000 18.37000 1.392000  18.59000 1.366000  -0.2180000     1.950000  
1 1 1 1  8  59 o 10.23000 1.986000  9.315000 2.931000  11.14000 2.679000  -1.829000      3.971000  
1 1 1 1  8  60 o 10.38000 2.719000  10.44000 3.898000  10.33000 3.792000  0.1120000      5.438000  
1 1 1 1  8  63 o 12.61000 3.965000  ?        ?         12.61000 3.965000  ?              ?         
1 1 1 1  9  0  o 58.28000 0.6982000 58.28000 0.6982000 58.28000 0.6982000 0.000000       0.000000  
1 1 1 1  9  1  f 142.1000 1.177000  142.6000 1.671000  141.5000 1.657000  1.112000       2.353000  
1 1 1 1  9  2  o 181.2000 1.500000  182.0000 2.131000  180.5000 2.112000  1.466000       3.000000  
1 1 1 1  9  3  o 119.2000 1.070000  120.8000 1.637000  117.6000 1.379000  3.275000       2.140000  
1 1 1 1  9  4  o 173.7000 1.691000  170.9000 2.831000  176.6000 1.850000  -5.690000      3.382000  
1 1 1 1  9  5  o 121.9000 1.047000  122.9000 1.666000  120.8000 1.269000  2.131000       2.094000  
1 1 1 1  9  6  o 225.4000 1.938000  228.8000 3.102000  222.0000 2.324000  6.790000       3.876000  
1 1 1 1  9  7  o 333.9000 2.859000  334.8000 4.529000  333.1000 3.491000  1.683000       5.718000  
1 1 1 1  9  8  o 161.4000 1.643000  162.3000 2.690000  160.6000 1.887000  1.621000       3.286000  
1 1 1 1  9  9  f 222.0000 2.376000  223.2000 3.695000  220.7000 2.989000  2.490000       4.753000  
1 1 1 1  9  10 o 258.3000 3.694000  254.3000 5.963000  262.3000 4.362000  -7.968000      7.388000  
1 1 1 1  9  11 o 25.63000 0.6513000 25.03000 1.158000  26.23000 0.5970000 -1.192000      1.303000  
1 1 1 1  9  12 o 87.15000 0.9527000 88.55000 1.496000  85.75000 1.180000  2.799000       1.905000  
1 1 1 1  9  13 o 64.85000 0.9031000 ?        ?         64.85000 0.9031000 ?              ?         
1 1 1 1  9  14 o 153.4000 1.554000  151.3000 2.516000  155.6000 1.826000  -4.288000      3.109000  
1 1 1 1  9  15 o 253.0000 2.163000  251.2000 3.403000  254.8000 2.671000  -3.562000      4.327000  
1 1 1 1  9  16 o 149.9000 1.287000  149.9000 2.035000  149.8000 1.575000  0.4398000E-01  2.573000  
1 1 1 1  9  17 o 351.1000 3.005000  351.8000 4.759000  350.4000 3.671000  1.360000       6.010000  
1 1 1 1  9  18 o 155.5000 1.533000  156.4000 2.601000  154.6000 1.624000  1.772000       3.066000  
1 1 1 1  9  19 o 208.1000 1.725000  205.0000 2.405000  211.3000 2.474000  -6.324000      3.451000  
1 1 1 1  9  20 o 180.1000 1.494000  179.1000 2.101000  181.1000 2.124000  -2.032000      2.988000  
1 1 1 1  9  21 o 215.9000 1.930000  213.8000 2.894000  218.0000 2.553000  -4.126000      3.859000  
1 1 1 1  9  22 o 212.8000 1.904000  211.1000 2.859000  214.6000 2.516000  -3.434000      3.808000  
1 1 1 1  9  23 o 221.8000 2.126000  219.2000 2.976000  224.3000 3.037000  -5.102000      4.252000  
1 1 1 1  9  24 o 203.5000 1.688000  202.6000 2.376000  204.4000 2.397000  -1.826000      3.375000  
1 1 1 1  9  25 f 87.01000 0.7383000 86.60000 1.040000  87.41000 1.048000  -0.8074000     1.477000  
1 1 1 1  9  26 o 137.9000 1.149000  137.3000 1.618000  138.6000 1.632000  -1.277000      2.298000  
1 1 1 1  9  27 o 62.95000 0.5586000 62.69000 0.7871000 63.21000 0.7929000 -0.5227000     1.117000  
1 1 1 1  9  28 o 97.23000 0.8217000 96.58000 1.155000  97.87000 1.170000  -1.286000      1.643000  
1 1 1 1  9  29 o 83.54000 0.7741000 84.19000 1.021000  82.89000 1.163000  1.297000       1.548000  
1 1 1 1  9  31 o 85.93000 1.048000  86.40000 1.488000  85.46000 1.475000  0.9376000      2.096000  
1 1 1 1  9  32 o 147.2000 1.327000  146.7000 1.999000  147.8000 1.745000  -1.156000      2.653000  
1 1 1 1  9  33 o 147.5000 1.743000  148.3000 2.478000  146.8000 2.452000  1.583000       3.486000  
1 1 1 1  9  34 o 90.97000 0.7801000 90.08000 1.094000  91.86000 1.112000  -1.780000      1.560000  
1 1 1 1  9  35 o 50.56000 0.5928000 50.35000 0.8344000 50.77000 0.8422000 -0.4223000     1.186000  
1 1 1 1  9  36 o 105.8000 0.8974000 106.1000 1.273000  105.5000 1.265000  0.5720000      1.795000  
1 1 1 1  9  37 o 23.03000 0.6199000 23.34000 0.8660000 22.71000 0.8873000 0.6308000      1.240000  
1 1 1 1  9  38 o 55.33000 0.5471000 55.20000 0.7734000 55.46000 0.7741000 -0.2597000     1.094000  
1 1 1 1  9  39 o 65.01000 0.5946000 65.27000 0.8436000 64.75000 0.8381000 0.5187000      1.189000  
1 1 1 1  9  40 o 27.90000 0.5295000 28.50000 0.7866000 27.29000 0.7091000 1.204000       1.059000  
1 1 1 1  9  41 o 7.747000 1.398000  7.250000 2.035000  8.243000 1.916000  -0.9927000     2.795000  
1 1 1 1  9  42 o 55.92000 0.5307000 56.65000 0.7564000 55.19000 0.7445000 1.460000       1.061000  
1 1 1 1  9  43 o 33.34000 0.4730000 33.64000 0.6661000 33.04000 0.6718000 0.6038000      0.9460000 
1 1 1 1  9  44 o 127.2000 1.072000  126.9000 1.513000  127.4000 1.518000  -0.4507000     2.143000  
1 1 1 1  9  45 o 20.00000 0.6190000 21.10000 0.8388000 18.89000 0.9106000 2.208000       1.238000  
1 1 1 1  9  46 o 42.27000 0.5518000 41.70000 0.7795000 42.84000 0.7813000 -1.138000      1.104000  
1 1 1 1  9  47 o 20.01000 0.6311000 20.06000 0.8863000 19.97000 0.8987000 0.8762000E-01  1.262000  
1 1 1 1  9  48 o 26.42000 0.7484000 27.29000 1.028000  25.56000 1.088000  1.733000       1.497000  
1 1 1 1  9  49 o 25.70000 0.6516000 25.14000 0.9258000 26.25000 0.9172000 -1.106000      1.303000  
1 1 1 1  9  50 f 9.392000 1.361000  9.485000 1.900000  9.299000 1.949000  0.1866000      2.722000  
1 1 1 1  9  51 o 50.79000 0.6120000 50.98000 0.8669000 50.59000 0.8640000 0.3937000      1.224000  
1 1 1 1  9  52 o 20.51000 0.6773000 20.72000 0.9454000 20.29000 0.9702000 0.4289000      1.355000  
1 1 1 1  9  53 o 10.47000 1.351000  12.91000 1.478000  8.035000 2.263000  4.873000       2.703000  
1 1 1 1  9  54 o 48.01000 0.5319000 48.13000 0.7516000 47.90000 0.7528000 0.2303000      1.064000  
1 1 1 1  9  55 o 16.71000 0.8393000 17.05000 1.153000  16.37000 1.220000  0.6831000      1.679000  
1 1 1 1  9  56 o 5.141000 1.532000  4.821000 2.106000  5.461000 2.225000  -0.6404000     3.064000  
1 1 1 1  9  57 o 5.353000 1.631000  5.754000 2.397000  4.953000 2.213000  0.8013000      3.262000  
1 1 1 1  9  58 o 25.98000 0.9215000 25.51000 1.349000  26.44000 1.256000  -0.9316000     1.843000  
1 1 1 1  9  59 o 20.54000 1.853000  20.63000 2.657000  20.44000 2.582000  0.1972000      3.705000  
1 1 1 1  9  60 o 17.13000 2.391000  15.29000 3.718000  18.97000 3.007000  -3.684000      4.782000  
1 1 1 1  9  61 o 9.428000 2.678000  9.660000 3.838000  9.196000 3.737000  0.4636000      5.357000  
1 1 1 1  10 0  o 169.2000 1.981000  169.2000 1.981000  169.2000 1.981000  0.000000       0.000000  
1 1 1 1  10 1  o 401.0000 3.317000  402.0000 4.702000  400.1000 4.679000  1.889000       6.634000  
1 1 1 1  10 2  o 83.57000 0.6977000 83.37000 0.9849000 83.76000 0.9883000 -0.3906000     1.395000  
1 1 1 1  10 3  o 92.44000 0.7700000 92.62000 1.092000  92.27000 1.086000  0.3444000      1.540000  
1 1 1 1  10 4  o 393.9000 3.369000  395.7000 5.348000  392.1000 4.099000  3.635000       6.739000  
1 1 1 1  10 5  o 87.46000 0.7557000 88.13000 1.202000  86.78000 0.9159000 1.346000       1.511000  
1 1 1 1  10 6  o 189.8000 1.626000  191.0000 2.585000  188.5000 1.973000  2.495000       3.252000  
1 1 1 1  10 7  o 248.8000 2.228000  250.9000 3.393000  246.7000 2.888000  4.229000       4.456000  
1 1 1 1  10 8  o 409.1000 4.002000  406.7000 6.738000  411.5000 4.323000  -4.842000      8.005000  
1 1 1 1  10 9  o 218.4000 3.139000  218.5000 5.124000  218.3000 3.629000  0.2666000      6.279000  
1 1 1 1  10 10 o 430.7000 6.187000  424.4000 9.973000  436.9000 7.327000  -12.48000      12.37000  
1 1 1 1  10 11 o 114.8000 1.242000  115.3000 1.927000  114.3000 1.569000  0.9174000      2.485000  
1 1 1 1  10 12 o 175.1000 2.522000  174.8000 4.107000  175.4000 2.929000  -0.5321000     5.044000  
1 1 1 1  10 13 o 408.9000 5.896000  410.0000 9.644000  407.8000 6.787000  2.236000       11.79000  
1 1 1 1  10 14 o 206.5000 1.853000  206.0000 2.792000  206.9000 2.437000  -0.9268000     3.706000  
1 1 1 1  10 15 o 103.9000 1.074000  105.4000 1.773000  102.4000 1.215000  2.958000       2.149000  
1 1 1 1  10 16 o 171.6000 1.471000  171.2000 2.322000  171.9000 1.806000  -0.6492000     2.941000  
1 1 1 1  10 17 o 325.3000 2.777000  321.9000 4.354000  328.7000 3.447000  -6.886000      5.553000  
1 1 1 1  10 18 o 103.2000 0.8938000 103.4000 1.417000  103.0000 1.090000  0.3955000      1.788000  
1 1 1 1  10 19 o 67.34000 0.6029000 67.16000 0.9553000 67.52000 0.7356000 -0.3636000     1.206000  
1 1 1 1  10 20 o 43.27000 0.6130000 44.48000 0.9023000 42.06000 0.8299000 2.412000       1.226000  
1 1 1 1  10 21 o 64.79000 0.6943000 62.90000 1.119000  66.68000 0.8218000 -3.779000      1.389000  
1 1 1 1  10 22 o 135.9000 1.222000  134.0000 1.827000  137.9000 1.622000  -3.863000      2.443000  
1 1 1 1  10 23 o 148.7000 1.238000  147.7000 1.739000  149.7000 1.762000  -1.958000      2.475000  
1 1 1 1  10 24 o 69.11000 0.5995000 69.10000 0.8475000 69.12000 0.8481000 -0.1853000E-01 1.199000  
1 1 1 1  10 25 o 99.11000 0.8336000 99.23000 1.180000  98.98000 1.177000  0.2415000      1.667000  
1 1 1 1  10 26 o 39.07000 0.4167000 39.13000 0.5906000 39.02000 0.5881000 0.1183000      0.8335000 
1 1 1 1  10 27 o 172.4000 1.432000  171.5000 2.016000  173.2000 2.034000  -1.625000      2.864000  
1 1 1 1  10 28 o 100.9000 0.8510000 101.2000 1.207000  100.7000 1.200000  0.4963000      1.702000  
1 1 1 1  10 29 o 195.1000 1.872000  195.4000 2.652000  194.7000 2.643000  0.6907000      3.744000  
1 1 1 1  10 30 o 16.04000 1.055000  17.75000 1.330000  14.33000 1.639000  3.422000       2.110000  
1 1 1 1  10 31 o 146.7000 1.418000  147.7000 2.018000  145.7000 1.994000  2.030000       2.836000  
1 1 1 1  10 32 o 86.00000 1.050000  87.56000 1.510000  84.43000 1.459000  3.124000       2.099000  
1 1 1 1  10 33 o 175.7000 1.463000  176.9000 2.082000  174.6000 2.055000  2.270000       2.926000  
1 1 1 1  10 34 o 130.3000 1.261000  131.2000 1.796000  129.4000 1.772000  1.862000       2.523000  
1 1 1 1  10 35 o 27.32000 0.5497000 27.73000 0.7077000 26.90000 0.8414000 0.8288000      1.099000  
1 1 1 1  10 36 o 11.86000 1.054000  12.39000 1.398000  11.33000 1.578000  1.063000       2.109000  
1 1 1 1  10 37 o 59.71000 0.5671000 59.28000 0.7983000 60.14000 0.8058000 -0.8590000     1.134000  
1 1 1 1  10 38 o 23.92000 0.5714000 23.69000 0.8036000 24.15000 0.8127000 -0.4596000     1.143000  
1 1 1 1  10 39 o 9.145000 1.273000  9.050000 1.792000  9.240000 1.810000  -0.1904000     2.547000  
1 1 1 1  10 40 f 34.66000 0.4575000 34.76000 0.6408000 34.56000 0.6532000 0.2052000      0.9150000 
1 1 1 1  10 41 o 33.81000 0.4537000 34.16000 0.6372000 33.46000 0.6460000 0.7004000      0.9074000 
1 1 1 1  10 42 o 32.56000 0.4634000 31.32000 0.6555000 33.81000 0.6552000 -2.485000      0.9267000 
1 1 1 1  10 43 o 23.76000 0.5324000 23.72000 0.7526000 23.81000 0.7532000 -0.8320000E-01 1.065000  
1 1 1 1  10 44 o 44.76000 0.4818000 44.77000 0.6814000 44.76000 0.6813000 0.1810000E-01  0.9636000 
1 1 1 1  10 45 o 32.50000 0.5496000 32.19000 0.7771000 32.80000 0.7773000 -0.6147000     1.099000  
1 1 1 1  10 46 o 50.12000 0.5102000 49.64000 0.7192000 50.60000 0.7237000 -0.9624000     1.020000  
1 1 1 1  10 47 o 21.37000 0.6712000 21.75000 0.9310000 20.99000 0.9671000 0.7601000      1.342000  
1 1 1 1  10 48 o 19.38000 0.6576000 19.12000 0.9306000 19.65000 0.9295000 -0.5266000     1.315000  
1 1 1 1  10 49 o 17.09000 0.8804000 17.35000 1.199000  16.83000 1.290000  0.5201000      1.761000  
1 1 1 1  10 50 f 15.01000 1.232000  15.32000 1.661000  14.70000 1.819000  0.6173000      2.463000  
1 1 1 1  10 51 o 27.78000 0.5678000 27.50000 0.8006000 28.07000 0.8053000 -0.5710000     1.136000  
1 1 1 1  10 52 o 18.67000 0.8574000 18.97000 1.187000  18.38000 1.238000  0.5984000      1.715000  
1 1 1 1  10 53 o 36.43000 0.5532000 35.99000 0.7245000 36.88000 0.8361000 -0.8943000     1.106000  
1 1 1 1  10 54 o 12.46000 1.145000  12.96000 1.539000  11.96000 1.695000  0.9941000      2.290000  
1 1 1 1  10 55 o 21.00000 0.7183000 20.35000 1.041000  21.66000 0.9896000 -1.310000      1.437000  
1 1 1 1  10 56 o 12.66000 1.623000  13.73000 2.124000  11.59000 2.454000  2.148000       3.245000  
1 1 1 1  10 57 o 14.40000 1.537000  13.27000 2.366000  15.54000 1.962000  -2.274000      3.074000  
1 1 1 1  10 58 o 7.003000 2.222000  6.348000 2.979000  7.659000 3.297000  -1.311000      4.444000  
1 1 1 1  10 59 o 10.31000 2.652000  12.32000 3.946000  8.296000 3.544000  4.026000       5.304000  
1 1 1 1  10 60 o 11.81000 2.651000  9.085000 3.766000  14.53000 3.732000  -5.443000      5.302000  
1 1 1 1  11 0  o 224.3000 2.625000  224.3000 2.625000  224.3000 2.625000  0.000000       0.000000  
1 1 1 1  11 1  o 453.6000 3.753000  451.8000 5.290000  455.5000 5.326000  -3.699000      7.507000  
1 1 1 1  11 2  o 535.0000 4.774000  543.8000 6.366000  526.2000 7.116000  17.63000       9.548000  
1 1 1 1  11 3  o 134.5000 1.115000  133.0000 1.560000  136.0000 1.594000  -2.910000      2.231000  
1 1 1 1  11 4  o 508.8000 4.864000  515.9000 6.979000  501.6000 6.778000  14.25000       9.729000  
1 1 1 1  11 5  o 326.5000 2.798000  330.3000 4.466000  322.7000 3.374000  7.687000       5.597000  
1 1 1 1  11 6  o 441.7000 4.410000  459.5000 7.622000  424.0000 4.438000  35.50000       8.820000  
1 1 1 1  11 7  o 79.14000 0.8227000 79.90000 1.355000  78.37000 0.9342000 1.528000       1.645000  
1 1 1 1  11 8  o 310.0000 3.151000  309.5000 5.142000  310.5000 3.644000  -0.9968000     6.302000  
1 1 1 1  11 9  o 237.8000 3.236000  239.6000 5.623000  235.9000 3.207000  3.718000       6.473000  
1 1 1 1  11 10 o 117.7000 1.273000  117.2000 1.961000  118.1000 1.623000  -0.9144000     2.545000  
1 1 1 1  11 11 o 164.8000 2.742000  167.1000 3.929000  162.6000 3.825000  4.478000       5.483000  
1 1 1 1  11 12 o 70.67000 1.244000  71.53000 1.778000  69.82000 1.741000  1.704000       2.488000  
1 1 1 1  11 13 o 216.2000 2.533000  216.3000 3.584000  216.1000 3.581000  0.1525000      5.067000  
1 1 1 1  11 14 o 141.5000 1.524000  140.8000 2.345000  142.3000 1.947000  -1.495000      3.047000  
1 1 1 1  11 15 o 128.2000 1.382000  128.3000 2.142000  128.1000 1.747000  0.1837000      2.764000  
1 1 1 1  11 16 o 240.5000 2.162000  241.8000 3.279000  239.2000 2.818000  2.625000       4.324000  
1 1 1 1  11 17 o 149.1000 1.464000  147.8000 2.460000  150.5000 1.588000  -2.702000      2.928000  
1 1 1 1  11 18 o 206.5000 1.852000  207.5000 2.812000  205.5000 2.412000  2.024000       3.705000  
1 1 1 1  11 19 o 219.9000 1.884000  220.0000 2.982000  219.7000 2.305000  0.3008000      3.768000  
1 1 1 1  11 20 o 167.2000 1.435000  167.0000 2.268000  167.4000 1.758000  -0.3575000     2.870000  
1 1 1 1  11 21 o 95.34000 0.9910000 96.71000 1.636000  93.98000 1.120000  2.739000       1.982000  
1 1 1 1  11 22 o 157.7000 1.613000  159.0000 2.648000  156.4000 1.842000  2.645000       3.225000  
1 1 1 1  11 23 o 219.5000 1.887000  221.0000 3.002000  218.0000 2.286000  2.989000       3.774000  
1 1 1 1  11 24 o 129.5000 1.117000  130.0000 1.773000  129.0000 1.361000  0.9962000      2.235000  
1 1 1 1  11 25 o 165.0000 1.415000  163.8000 2.225000  166.2000 1.750000  -2.446000      2.830000  
1 1 1 1  11 26 o 105.8000 0.9632000 103.8000 1.236000  107.7000 1.478000  -3.910000      1.926000  
1 1 1 1  11 27 o 91.92000 0.8439000 90.42000 1.086000  93.41000 1.292000  -2.987000      1.688000  
1 1 1 1  11 28 o 124.7000 1.351000  126.6000 2.118000  122.7000 1.679000  3.811000       2.703000  
1 1 1 1  11 29 o 91.61000 0.9007000 91.57000 1.274000  91.65000 1.273000  -0.7655000E-01 1.801000  
1 1 1 1  11 30 o 62.33000 0.6218000 62.31000 0.8079000 62.35000 0.9455000 -0.4500000E-01 1.244000  
1 1 1 1  11 31 o 47.62000 0.5503000 47.45000 0.7803000 47.78000 0.7763000 -0.3367000     1.101000  
1 1 1 1  11 32 o 84.98000 0.8500000 84.79000 1.199000  85.17000 1.205000  -0.3866000     1.700000  
1 1 1 1  11 33 o 57.55000 0.6330000 57.60000 0.8940000 57.50000 0.8963000 0.9995000E-01  1.266000  
1 1 1 1  11 34 o 63.04000 0.5742000 63.09000 0.8125000 62.99000 0.8116000 0.1027000      1.148000  
1 1 1 1  11 35 o 57.76000 0.6332000 56.98000 0.8873000 58.54000 0.9037000 -1.563000      1.266000  
1 1 1 1  11 36 o 135.0000 1.309000  135.2000 1.854000  134.8000 1.849000  0.4303000      2.619000  
1 1 1 1  11 37 o 65.08000 0.5943000 65.47000 0.8435000 64.69000 0.8374000 0.7761000      1.189000  
1 1 1 1  11 38 o 123.3000 1.038000  123.2000 1.467000  123.5000 1.470000  -0.2606000     2.076000  
1 1 1 1  11 39 o 33.10000 0.4595000 33.13000 0.6469000 33.07000 0.6528000 0.6168000E-01  0.9190000 
1 1 1 1  11 40 o 73.07000 0.6441000 72.87000 0.9089000 73.27000 0.9129000 -0.4025000     1.288000  
1 1 1 1  11 41 o 5.906000 1.468000  6.014000 2.072000  5.798000 2.080000  0.2158000      2.936000  
1 1 1 1  11 42 o 43.16000 0.4720000 43.72000 0.6681000 42.59000 0.6669000 1.126000       0.9440000 
1 1 1 1  11 43 o 18.17000 0.7188000 18.22000 0.9183000 18.12000 1.106000  0.1001000      1.438000  
1 1 1 1  11 44 o 28.06000 0.5742000 27.65000 0.8186000 28.48000 0.8053000 -0.8276000     1.148000  
1 1 1 1  11 45 o 4.583000 1.388000  4.492000 1.939000  4.674000 1.987000  -0.1817000     2.776000  
1 1 1 1  11 46 o 24.80000 0.6148000 24.52000 0.8734000 25.07000 0.8655000 -0.5488000     1.230000  
1 1 1 1  11 47 o 7.995000 1.468000  8.114000 2.047000  7.876000 2.105000  0.2387000      2.937000  
1 1 1 1  11 48 o 23.83000 0.5754000 24.44000 0.7954000 23.22000 0.8315000 1.222000       1.151000  
1 1 1 1  11 49 f 37.27000 0.4951000 37.38000 0.6992000 37.16000 0.7013000 0.2212000      0.9903000 
1 1 1 1  11 50 o 41.83000 0.5544000 42.01000 0.7269000 41.65000 0.8373000 0.3580000      1.109000  
1 1 1 1  11 51 o 26.44000 0.6704000 26.24000 0.9442000 26.64000 0.9519000 -0.4036000     1.341000  
1 1 1 1  11 52 o 31.00000 0.6224000 31.21000 0.8676000 30.78000 0.8927000 0.4327000      1.245000  
1 1 1 1  11 53 o 18.00000 0.9266000 18.31000 1.283000  17.68000 1.337000  0.6335000      1.853000  
1 1 1 1  11 54 o 16.74000 0.9945000 16.75000 1.398000  16.72000 1.415000  0.3157000E-01  1.989000  
1 1 1 1  11 55 o 8.836000 1.896000  8.868000 2.818000  8.805000 2.539000  0.6336000E-01  3.793000  
1 1 1 1  11 56 o 11.15000 1.866000  11.25000 2.617000  11.06000 2.660000  0.1906000      3.731000  
1 1 1 1  11 57 o 28.61000 1.292000  29.69000 1.816000  27.53000 1.839000  2.154000       2.585000  
1 1 1 1  11 58 o 18.82000 2.823000  ?        ?         18.82000 2.823000  ?              ?         
1 1 1 1  11 59 o 22.27000 2.257000  ?        ?         22.27000 2.257000  ?              ?         
1 1 1 1  12 0  o 119.1000 1.400000  119.1000 1.400000  119.1000 1.400000  0.000000       0.000000  
1 1 1 1  12 1  o 70.49000 0.5997000 69.60000 0.8381000 71.39000 0.8579000 -1.791000      1.199000  
1 1 1 1  12 2  o 213.8000 2.043000  215.4000 2.911000  212.3000 2.869000  3.087000       4.087000  
1 1 1 1  12 3  o 321.6000 2.661000  321.4000 3.761000  321.8000 3.765000  -0.4309000     5.321000  
1 1 1 1  12 4  o 152.5000 1.367000  153.0000 2.072000  152.0000 1.783000  0.9524000      2.734000  
1 1 1 1  12 5  o 191.0000 1.637000  191.8000 2.598000  190.3000 1.993000  1.517000       3.275000  
1 1 1 1  12 6  o 167.3000 1.498000  166.2000 2.250000  168.5000 1.977000  -2.327000      2.995000  
1 1 1 1  12 7  o 236.1000 2.766000  ?        ?         236.1000 2.766000  ?              ?         
1 1 1 1  12 8  o 198.8000 2.030000  200.5000 3.337000  197.1000 2.312000  3.438000       4.060000  
1 1 1 1  12 9  o 275.1000 2.797000  276.8000 4.584000  273.3000 3.206000  3.482000       5.594000  
1 1 1 1  12 10 o 165.8000 2.387000  165.0000 3.881000  166.5000 2.782000  -1.461000      4.775000  
1 1 1 1  12 11 o 293.2000 4.866000  296.4000 6.956000  290.1000 6.807000  6.250000       9.733000  
1 1 1 1  12 12 o 182.5000 2.142000  181.8000 3.018000  183.3000 3.040000  -1.463000      4.284000  
1 1 1 1  12 13 o 138.6000 1.633000  138.5000 2.309000  138.6000 2.311000  -0.1673000     3.267000  
1 1 1 1  12 14 o 254.9000 2.988000  254.2000 4.215000  255.6000 4.236000  -1.341000      5.976000  
1 1 1 1  12 15 o 242.8000 2.848000  241.9000 4.012000  243.8000 4.043000  -1.912000      5.695000  
1 1 1 1  12 16 o 46.55000 0.6532000 44.88000 0.9032000 48.21000 0.9437000 -3.325000      1.306000  
1 1 1 1  12 17 o 141.1000 1.518000  140.5000 2.342000  141.8000 1.932000  -1.224000      3.036000  
1 1 1 1  12 18 o 142.2000 1.285000  142.7000 1.944000  141.7000 1.681000  0.9320000      2.570000  
1 1 1 1  12 19 o 85.56000 1.025000  91.39000 1.549000  79.74000 1.342000  11.65000       2.049000  
1 1 1 1  12 20 f 53.38000 0.6038000 54.64000 1.008000  52.11000 0.6656000 2.529000       1.208000  
1 1 1 1  12 21 o 298.7000 2.562000  299.0000 4.055000  298.4000 3.133000  0.5042000      5.124000  
1 1 1 1  12 22 o 147.2000 1.267000  147.8000 2.010000  146.7000 1.544000  1.048000       2.535000  
1 1 1 1  12 23 o 141.4000 1.214000  140.2000 1.909000  142.6000 1.501000  -2.372000      2.428000  
1 1 1 1  12 24 o 151.8000 1.305000  151.6000 2.062000  152.0000 1.599000  -0.3242000     2.609000  
1 1 1 1  12 25 o 80.27000 0.7089000 80.20000 1.122000  80.34000 0.8664000 -0.1412000     1.418000  
1 1 1 1  12 26 o 36.35000 0.4311000 36.32000 0.6875000 36.39000 0.5202000 -0.7471000E-01 0.8621000 
1 1 1 1  12 27 o 73.41000 0.8225000 73.39000 1.279000  73.44000 1.034000  -0.4575000E-01 1.645000  
1 1 1 1  12 28 o 23.88000 0.7356000 24.51000 1.004000  23.25000 1.076000  1.257000       1.471000  
1 1 1 1  12 29 o 23.23000 0.6366000 27.02000 0.8286000 19.44000 0.9668000 7.580000       1.273000  
1 1 1 1  12 30 o 120.8000 1.251000  122.9000 2.067000  118.7000 1.410000  4.249000       2.502000  
1 1 1 1  12 31 o 182.1000 1.638000  182.0000 2.477000  182.3000 2.145000  -0.3189000     3.276000  
1 1 1 1  12 32 o 68.66000 0.6117000 69.02000 0.8693000 68.29000 0.8607000 0.7376000      1.223000  
1 1 1 1  12 33 o 84.35000 0.7879000 84.49000 1.032000  84.22000 1.191000  0.2633000      1.576000  
1 1 1 1  12 34 o 61.62000 0.6628000 62.06000 0.9408000 61.19000 0.9339000 0.8733000      1.326000  
1 1 1 1  12 35 f 81.30000 0.7690000 81.92000 1.171000  80.68000 0.9968000 1.247000       1.538000  
1 1 1 1  12 36 o 73.65000 0.7067000 73.87000 1.072000  73.42000 0.9214000 0.4510000      1.413000  
1 1 1 1  12 37 o 42.03000 0.5464000 41.95000 0.7734000 42.10000 0.7719000 -0.1541000     1.093000  
1 1 1 1  12 38 o 25.14000 0.5354000 25.23000 0.6862000 25.06000 0.8219000 0.1686000      1.071000  
1 1 1 1  12 39 o 45.37000 0.4708000 45.53000 0.6660000 45.21000 0.6658000 0.3178000      0.9417000 
1 1 1 1  12 40 o 50.29000 0.4982000 50.72000 0.7050000 49.86000 0.7042000 0.8558000      0.9965000 
1 1 1 1  12 41 o 45.79000 0.4796000 45.65000 0.6771000 45.93000 0.6794000 -0.2855000     0.9592000 
1 1 1 1  12 42 o 7.226000 1.405000  8.281000 1.881000  6.171000 2.088000  2.110000       2.811000  
1 1 1 1  12 43 o 24.09000 0.6057000 24.34000 0.8487000 23.84000 0.8645000 0.5031000      1.211000  
1 1 1 1  12 44 o 64.39000 0.5922000 64.43000 0.8379000 64.35000 0.8371000 0.8403000E-01  1.184000  
1 1 1 1  12 45 f 5.604000 1.559000  5.603000 2.199000  5.605000 2.212000  -0.2164000E-02 3.119000  
1 1 1 1  12 46 o 52.36000 0.5649000 52.19000 0.8449000 52.53000 0.7499000 -0.3427000     1.130000  
1 1 1 1  12 47 o 40.83000 0.4838000 40.71000 0.6829000 40.95000 0.6854000 -0.2405000     0.9676000 
1 1 1 1  12 48 o 56.49000 0.5504000 56.86000 0.7807000 56.13000 0.7759000 0.7327000      1.101000  
1 1 1 1  12 49 o 26.14000 0.5730000 26.42000 0.8007000 25.86000 0.8200000 0.5630000      1.146000  
1 1 1 1  12 50 o 26.78000 0.5708000 26.68000 0.8026000 26.88000 0.8120000 -0.1972000     1.142000  
1 1 1 1  12 51 f 19.84000 0.7052000 20.04000 0.9792000 19.64000 1.015000  0.4057000      1.410000  
1 1 1 1  12 52 o 28.93000 0.6464000 29.33000 0.8987000 28.53000 0.9293000 0.7998000      1.293000  
1 1 1 1  12 53 o 24.02000 0.9136000 23.56000 1.305000  24.47000 1.279000  -0.9162000     1.827000  
1 1 1 1  12 54 o 7.505000 1.993000  8.572000 2.780000  6.439000 2.858000  2.133000       3.987000  
1 1 1 1  12 55 o 33.70000 1.140000  33.70000 1.589000  33.70000 1.636000  0.7935000E-02  2.280000  
1 1 1 1  13 0  o 292.4000 3.423000  292.4000 3.423000  292.4000 3.423000  0.000000       0.000000  
1 1 1 1  13 1  o 94.74000 0.9192000 94.83000 1.302000  94.66000 1.298000  0.1762000      1.838000  
1 1 1 1  13 2  o 210.4000 1.741000  209.9000 2.456000  210.9000 2.469000  -1.038000      3.482000  
1 1 1 1  13 3  o 149.5000 1.240000  150.6000 1.767000  148.3000 1.740000  2.326000       2.480000  
1 1 1 1  13 4  o 205.3000 1.835000  204.4000 2.765000  206.2000 2.414000  -1.785000      3.670000  
1 1 1 1  13 5  o 83.01000 0.8639000 83.50000 1.418000  82.53000 0.9874000 0.9698000      1.728000  
1 1 1 1  13 6  o 450.7000 5.279000  ?        ?         450.7000 5.279000  ?              ?         
1 1 1 1  13 7  o 43.44000 0.5760000 ?        ?         43.44000 0.5760000 ?              ?         
1 1 1 1  13 8  o 277.8000 2.494000  280.7000 3.808000  275.0000 3.223000  5.677000       4.989000  
1 1 1 1  13 9  o 223.9000 2.281000  224.8000 3.734000  223.1000 2.621000  1.646000       4.562000  
1 1 1 1  13 10 o 103.9000 1.438000  106.0000 2.516000  101.7000 1.394000  4.219000       2.876000  
1 1 1 1  13 11 o 119.0000 1.406000  119.2000 1.992000  118.7000 1.986000  0.5485000      2.813000  
1 1 1 1  13 12 o 91.61000 1.097000  92.43000 1.564000  90.80000 1.539000  1.631000       2.194000  
1 1 1 1  13 13 o 70.05000 0.8650000 70.36000 1.227000  69.73000 1.220000  0.6315000      1.730000  
1 1 1 1  13 14 o 192.3000 2.260000  191.7000 3.183000  192.9000 3.209000  -1.292000      4.520000  
1 1 1 1  13 15 o 170.1000 1.999000  171.0000 2.842000  169.3000 2.813000  1.719000       3.998000  
1 1 1 1  13 16 o 119.5000 1.415000  118.8000 1.988000  120.2000 2.013000  -1.467000      2.829000  
1 1 1 1  13 17 o 55.54000 0.7226000 55.68000 1.020000  55.39000 1.023000  0.2880000      1.445000  
1 1 1 1  13 18 o 146.3000 1.724000  145.2000 2.419000  147.5000 2.457000  -2.276000      3.448000  
1 1 1 1  13 19 o 155.0000 1.826000  154.4000 2.572000  155.6000 2.593000  -1.177000      3.653000  
1 1 1 1  13 20 o 129.3000 1.397000  130.1000 2.175000  128.5000 1.755000  1.563000       2.795000  
1 1 1 1  13 21 o 167.1000 1.439000  167.0000 2.272000  167.2000 1.766000  -0.1861000     2.877000  
1 1 1 1  13 22 o 63.19000 0.5732000 63.21000 0.9113000 63.17000 0.6956000 0.4160000E-01  1.146000  
1 1 1 1  13 23 o 129.5000 1.115000  128.1000 1.749000  130.9000 1.384000  -2.806000      2.231000  
1 1 1 1  13 24 o 91.24000 0.9517000 91.93000 1.565000  90.55000 1.084000  1.386000       1.903000  
1 1 1 1  13 25 o 199.3000 1.709000  198.7000 2.698000  199.9000 2.100000  -1.183000      3.418000  
1 1 1 1  13 26 o 104.1000 1.069000  103.0000 1.738000  105.1000 1.247000  -2.096000      2.139000  
1 1 1 1  13 27 o 49.37000 0.5951000 50.84000 0.9894000 47.90000 0.6616000 2.940000       1.190000  
1 1 1 1  13 28 o 165.0000 1.422000  165.2000 2.253000  164.8000 1.737000  0.3711000      2.845000  
1 1 1 1  13 29 o 90.98000 0.9503000 90.91000 1.554000  91.05000 1.095000  -0.1437000     1.901000  
1 1 1 1  13 30 o 153.8000 1.326000  154.1000 2.101000  153.4000 1.616000  0.7532000      2.651000  
1 1 1 1  13 31 o 102.3000 0.8961000 102.3000 1.419000  102.4000 1.095000  -0.5104000E-01 1.792000  
1 1 1 1  13 32 o 52.37000 0.5254000 52.54000 0.8347000 52.20000 0.6383000 0.3410000      1.051000  
1 1 1 1  13 33 o 103.3000 0.9058000 103.0000 1.431000  103.6000 1.111000  -0.5763000     1.812000  
1 1 1 1  13 34 o 40.67000 0.5041000 41.25000 0.7963000 40.08000 0.6184000 1.173000       1.008000  
1 1 1 1  13 35 o 44.34000 0.7334000 44.76000 1.028000  43.92000 1.047000  0.8330000      1.467000  
1 1 1 1  13 36 o 75.99000 0.7743000 76.44000 1.099000  75.55000 1.092000  0.8895000      1.549000  
1 1 1 1  13 37 o 40.70000 0.4707000 41.29000 0.7438000 40.12000 0.5770000 1.172000       0.9414000 
1 1 1 1  13 38 o 37.24000 0.5619000 36.91000 0.9114000 37.57000 0.6573000 -0.6562000     1.124000  
1 1 1 1  13 39 o 29.95000 0.5873000 29.60000 0.9476000 30.30000 0.6941000 -0.7047000     1.175000  
1 1 1 1  13 40 o 15.70000 0.7584000 16.19000 1.129000  15.21000 1.013000  0.9799000      1.517000  
1 1 1 1  13 41 o 84.31000 0.7597000 84.58000 1.201000  84.05000 0.9304000 0.5306000      1.519000  
1 1 1 1  13 42 o 69.43000 0.8073000 69.89000 1.260000  68.96000 1.009000  0.9361000      1.615000  
1 1 1 1  13 43 o 45.10000 0.5280000 44.77000 0.7955000 45.44000 0.6944000 -0.6724000     1.056000  
1 1 1 1  13 44 o 9.189000 1.562000  10.14000 2.229000  8.234000 2.187000  1.908000       3.123000  
1 1 1 1  13 45 o 32.13000 0.6153000 32.63000 0.9501000 31.63000 0.7820000 1.003000       1.231000  
1 1 1 1  13 46 o 10.22000 1.280000  9.396000 2.038000  11.05000 1.549000  -1.649000      2.560000  
1 1 1 1  13 47 o 6.197000 1.569000  6.833000 2.328000  5.560000 2.104000  1.273000       3.138000  
1 1 1 1  13 48 o 31.47000 0.5391000 31.38000 0.8304000 31.56000 0.6876000 -0.1782000     1.078000  
1 1 1 1  13 49 o 35.16000 0.5332000 34.81000 0.8224000 35.50000 0.6788000 -0.6868000     1.066000  
1 1 1 1  13 50 o 17.56000 0.7965000 18.26000 1.181000  16.86000 1.069000  1.400000       1.593000  
1 1 1 1  13 51 o 17.01000 0.8835000 17.02000 1.255000  17.00000 1.244000  0.2314000E-01  1.767000  
1 1 1 1  13 52 o 22.81000 0.8968000 22.19000 1.284000  23.43000 1.252000  -1.242000      1.794000  
1 1 1 1  13 53 o 8.041000 1.937000  8.722000 2.746000  7.360000 2.733000  1.362000       3.875000  
1 1 1 1  13 54 o 7.549000 2.221000  6.804000 2.983000  8.295000 3.293000  -1.490000      4.443000  
1 1 1 1  14 0  o 248.6000 2.912000  248.6000 2.912000  248.6000 2.912000  -0.000000      0.000000  
1 1 1 1  14 1  o 301.3000 2.492000  301.4000 3.525000  301.1000 3.522000  0.2726000      4.983000  
1 1 1 1  14 2  o 380.4000 3.147000  379.8000 4.444000  381.0000 4.456000  -1.232000      6.293000  
1 1 1 1  14 3  o 214.0000 2.046000  214.7000 2.904000  213.3000 2.883000  1.386000       4.092000  
1 1 1 1  14 4  o 439.1000 4.202000  438.3000 5.935000  439.9000 5.951000  -1.591000      8.404000  
1 1 1 1  14 5  o 251.0000 2.550000  250.7000 4.163000  251.4000 2.946000  -0.7754000     5.100000  
1 1 1 1  14 6  o 330.1000 3.367000  333.6000 5.542000  326.5000 3.825000  7.138000       6.734000  
1 1 1 1  14 7  o 123.2000 1.062000  124.4000 1.693000  122.0000 1.284000  2.359000       2.125000  
1 1 1 1  14 8  o 109.9000 1.295000  ?        ?         109.9000 1.295000  ?              ?         
1 1 1 1  14 9  o 187.5000 1.916000  189.6000 3.153000  185.3000 2.177000  4.330000       3.832000  
1 1 1 1  14 10 o 290.9000 2.962000  292.4000 4.851000  289.5000 3.401000  2.951000       5.925000  
1 1 1 1  14 11 o 91.09000 1.091000  92.04000 1.557000  90.14000 1.529000  1.892000       2.182000  
1 1 1 1  14 12 o 176.0000 2.068000  175.9000 2.923000  176.1000 2.925000  -0.1465000     4.135000  
1 1 1 1  14 13 o 33.85000 0.5972000 34.30000 0.8320000 33.41000 0.8568000 0.8897000      1.194000  
1 1 1 1  14 14 o 173.1000 2.035000  172.0000 2.858000  174.3000 2.896000  -2.305000      4.069000  
1 1 1 1  14 15 o 110.7000 1.314000  110.9000 1.863000  110.4000 1.855000  0.5163000      2.629000  
1 1 1 1  14 16 o 230.7000 2.709000  229.5000 3.810000  232.0000 3.852000  -2.496000      5.418000  
1 1 1 1  14 17 o 127.7000 1.509000  127.7000 2.134000  127.6000 2.135000  0.7420000E-01  3.019000  
1 1 1 1  14 18 o 139.4000 1.645000  139.8000 2.332000  139.1000 2.321000  0.6834000      3.290000  
1 1 1 1  14 19 o 19.72000 0.7735000 18.49000 1.119000  20.95000 1.068000  -2.462000      1.547000  
1 1 1 1  14 20 o 30.01000 0.6219000 30.14000 0.8628000 29.89000 0.8958000 0.2566000      1.244000  
1 1 1 1  14 21 o 100.8000 1.205000  100.4000 1.697000  101.1000 1.711000  -0.7030000     2.410000  
1 1 1 1  14 22 o 174.9000 2.060000  174.4000 2.903000  175.5000 2.923000  -1.122000      4.120000  
1 1 1 1  14 23 o 52.04000 0.5192000 53.44000 0.6907000 50.64000 0.7755000 2.800000       1.038000  
1 1 1 1  14 24 o 207.9000 1.788000  208.3000 2.831000  207.4000 2.185000  0.8881000      3.577000  
1 1 1 1  14 25 o 20.78000 0.7329000 ?        ?         20.78000 0.7329000 ?              ?         
1 1 1 1  14 26 o 80.53000 0.9794000 74.76000 1.304000  86.31000 1.462000  -11.56000      1.959000  
1 1 1 1  14 27 o 145.7000 1.437000  145.1000 2.425000  146.3000 1.544000  -1.213000      2.875000  
1 1 1 1  14 28 o 127.0000 1.301000  126.5000 2.123000  127.4000 1.506000  -0.9082000     2.603000  
1 1 1 1  14 29 o 48.90000 0.6005000 50.23000 1.041000  47.57000 0.5984000 2.659000       1.201000  
1 1 1 1  14 30 o 83.62000 0.7455000 84.11000 1.186000  83.12000 0.9039000 0.9861000      1.491000  
1 1 1 1  14 31 o 30.82000 0.4664000 31.63000 0.7431000 30.01000 0.5640000 1.617000       0.9329000 
1 1 1 1  14 32 o 64.93000 0.6057000 64.01000 0.9531000 65.84000 0.7479000 -1.827000      1.211000  
1 1 1 1  14 33 o 47.02000 0.5402000 46.89000 0.8244000 47.14000 0.6984000 -0.2550000     1.080000  
1 1 1 1  14 34 o 103.5000 0.9105000 103.8000 1.444000  103.2000 1.110000  0.5764000      1.821000  
1 1 1 1  14 35 o 41.62000 0.4854000 42.11000 0.7713000 41.13000 0.5895000 0.9778000      0.9707000 
1 1 1 1  14 36 o 41.68000 0.4938000 42.13000 0.7447000 41.24000 0.6486000 0.8815000      0.9876000 
1 1 1 1  14 37 o 53.46000 0.5882000 52.96000 0.8261000 53.96000 0.8375000 -0.9997000     1.176000  
1 1 1 1  14 38 o 74.77000 0.7085000 75.05000 1.075000  74.49000 0.9235000 0.5520000      1.417000  
1 1 1 1  14 39 o 35.28000 0.4660000 34.81000 0.7334000 35.74000 0.5751000 -0.9305000     0.9320000 
1 1 1 1  14 40 o 48.15000 0.6096000 47.43000 0.9929000 48.87000 0.7075000 -1.442000      1.219000  
1 1 1 1  14 41 o 56.87000 0.8968000 56.68000 1.552000  57.07000 0.8986000 -0.3869000     1.794000  
1 1 1 1  14 42 o 23.41000 0.5683000 22.76000 0.8928000 24.06000 0.7035000 -1.300000      1.137000  
1 1 1 1  14 43 o 39.08000 0.6847000 ?        ?         39.08000 0.6847000 ?              ?         
1 1 1 1  14 44 o 49.60000 0.6231000 49.91000 1.012000  49.30000 0.7265000 0.6178000      1.246000  
1 1 1 1  14 45 o 36.19000 0.4950000 36.53000 0.7713000 35.86000 0.6205000 0.6718000      0.9899000 
1 1 1 1  14 46 o 9.718000 1.304000  8.053000 2.206000  11.38000 1.390000  -3.331000      2.608000  
1 1 1 1  14 47 o 45.41000 0.5499000 45.32000 0.8158000 45.50000 0.7374000 -0.1825000     1.100000  
1 1 1 1  14 48 o 15.56000 0.9437000 15.48000 1.369000  15.64000 1.300000  -0.1632000     1.887000  
1 1 1 1  14 49 o 29.19000 0.5867000 29.47000 0.8510000 28.92000 0.8079000 0.5576000      1.173000  
1 1 1 1  14 50 o 16.51000 1.156000  16.00000 1.674000  17.03000 1.594000  -1.032000      2.311000  
1 1 1 1  14 51 o 8.128000 1.915000  8.023000 2.687000  8.233000 2.730000  -0.2107000     3.831000  
1 1 1 1  14 52 o 22.43000 0.9251000 21.95000 1.314000  22.92000 1.303000  -0.9734000     1.850000  
1 1 1 1  14 53 o 20.92000 1.426000  19.11000 2.152000  22.72000 1.870000  -3.609000      2.851000  
1 1 1 1  14 54 o 33.72000 1.106000  34.39000 1.532000  33.04000 1.595000  1.352000       2.211000  
1 1 1 1  15 0  o 253.5000 2.967000  253.5000 2.967000  253.5000 2.967000  -0.000000      0.000000  
1 1 1 1  15 1  o 73.24000 0.6237000 72.86000 0.8784000 73.61000 0.8858000 -0.7473000     1.247000  
1 1 1 1  15 2  o 200.5000 1.661000  199.4000 2.335000  201.6000 2.362000  -2.243000      3.321000  
1 1 1 1  15 3  o 201.8000 1.671000  200.7000 2.350000  202.8000 2.375000  -2.176000      3.341000  
1 1 1 1  15 4  o 226.5000 2.167000  227.5000 3.077000  225.4000 3.050000  2.052000       4.333000  
1 1 1 1  15 5  o 70.70000 0.7820000 71.63000 1.226000  69.78000 0.9712000 1.849000       1.564000  
1 1 1 1  15 6  o 166.2000 1.700000  168.6000 2.802000  163.8000 1.926000  4.814000       3.400000  
1 1 1 1  15 7  o 174.8000 2.354000  172.2000 4.049000  177.3000 2.402000  -5.078000      4.708000  
1 1 1 1  15 8  o 412.6000 5.957000  411.1000 9.720000  414.1000 6.890000  -3.013000      11.91000  
1 1 1 1  15 9  o 178.9000 1.539000  180.4000 2.450000  177.4000 1.863000  3.029000       3.078000  
1 1 1 1  15 10 o 112.0000 1.013000  112.3000 1.537000  111.8000 1.321000  0.5575000      2.027000  
1 1 1 1  15 11 o 129.9000 1.400000  129.1000 2.153000  130.8000 1.789000  -1.695000      2.799000  
1 1 1 1  15 12 o 96.77000 1.155000  97.12000 1.637000  96.43000 1.629000  0.6891000      2.309000  
1 1 1 1  15 13 o 36.80000 0.5968000 36.20000 0.8318000 37.40000 0.8562000 -1.202000      1.194000  
1 1 1 1  15 14 o 119.8000 1.419000  119.4000 2.000000  120.2000 2.014000  -0.7913000     2.838000  
1 1 1 1  15 15 o 151.4000 1.783000  150.6000 2.509000  152.1000 2.534000  -1.461000      3.566000  
1 1 1 1  15 16 o 126.2000 1.493000  125.8000 2.103000  126.7000 2.119000  -0.8766000     2.986000  
1 1 1 1  15 17 o 89.65000 1.079000  90.11000 1.532000  89.18000 1.520000  0.9305000      2.158000  
1 1 1 1  15 18 o 208.1000 2.450000  209.6000 3.487000  206.7000 3.443000  2.855000       4.900000  
1 1 1 1  15 19 o 57.03000 0.7448000 57.19000 1.052000  56.87000 1.055000  0.3127000      1.490000  
1 1 1 1  15 20 f 181.0000 2.131000  180.9000 3.012000  181.1000 3.017000  -0.1920000     4.263000  
1 1 1 1  15 21 o 64.80000 0.8216000 64.29000 1.151000  65.31000 1.173000  -1.026000      1.643000  
1 1 1 1  15 22 o 109.0000 1.300000  109.5000 1.846000  108.5000 1.831000  1.018000       2.601000  
1 1 1 1  15 23 f 109.8000 1.311000  109.5000 1.848000  110.1000 1.860000  -0.5496000     2.622000  
1 1 1 1  15 24 o 67.59000 1.235000  68.44000 1.755000  66.74000 1.738000  1.706000       2.470000  
1 1 1 1  15 25 o 106.5000 1.812000  106.6000 2.561000  106.5000 2.565000  0.9422000E-01  3.625000  
1 1 1 1  15 26 o 120.3000 1.628000  124.9000 1.715000  115.6000 2.767000  9.294000       3.256000  
1 1 1 1  15 27 o 189.3000 1.823000  190.6000 2.595000  188.0000 2.562000  2.627000       3.647000  
1 1 1 1  15 28 o 97.01000 1.019000  98.44000 1.683000  95.59000 1.149000  2.853000       2.038000  
1 1 1 1  15 29 o 155.4000 1.339000  154.8000 2.112000  156.0000 1.647000  -1.207000      2.678000  
1 1 1 1  15 30 o 65.08000 0.6019000 64.94000 0.9551000 65.22000 0.7326000 -0.2815000     1.204000  
1 1 1 1  15 31 o 18.65000 0.6703000 17.84000 1.051000  19.45000 0.8317000 -1.612000      1.341000  
1 1 1 1  15 32 o 98.62000 0.8686000 98.41000 1.373000  98.83000 1.064000  -0.4226000     1.737000  
1 1 1 1  15 33 f 111.5000 0.9726000 110.9000 1.534000  112.1000 1.196000  -1.182000      1.945000  
1 1 1 1  15 34 o 34.14000 0.4627000 33.81000 0.7356000 34.47000 0.5614000 -0.6586000     0.9253000 
1 1 1 1  15 35 o 43.53000 0.4709000 43.74000 0.7456000 43.31000 0.5755000 0.4299000      0.9419000 
1 1 1 1  15 36 o 21.09000 0.5330000 21.92000 0.8197000 20.27000 0.6815000 1.643000       1.066000  
1 1 1 1  15 37 o 37.51000 0.4575000 37.25000 0.7190000 37.77000 0.5658000 -0.5266000     0.9149000 
1 1 1 1  15 38 o 40.15000 0.4918000 39.41000 0.7331000 40.89000 0.6557000 -1.482000      0.9835000 
1 1 1 1  15 39 o 27.38000 0.5467000 26.18000 0.7821000 28.58000 0.7642000 -2.402000      1.093000  
1 1 1 1  15 40 o 53.60000 0.6660000 53.39000 1.036000  53.81000 0.8372000 -0.4175000     1.332000  
1 1 1 1  15 41 o 57.18000 0.6764000 59.56000 1.119000  54.81000 0.7607000 4.746000       1.353000  
1 1 1 1  15 42 o 53.33000 0.8699000 54.75000 1.515000  51.92000 0.8556000 2.830000       1.740000  
1 1 1 1  15 43 o 37.79000 0.7885000 37.55000 1.356000  38.03000 0.8047000 -0.4734000     1.577000  
1 1 1 1  15 44 o 4.914000 1.449000  5.145000 2.147000  4.683000 1.945000  0.4625000      2.897000  
1 1 1 1  15 45 o 10.90000 1.214000  9.259000 2.059000  12.54000 1.288000  -3.282000      2.428000  
1 1 1 1  15 46 o 13.41000 0.9995000 13.85000 1.412000  12.97000 1.415000  0.8858000      1.999000  
1 1 1 1  15 47 o 16.64000 0.8885000 14.87000 1.408000  18.41000 1.083000  -3.538000      1.777000  
1 1 1 1  15 48 o 7.025000 1.832000  8.041000 2.669000  6.008000 2.512000  2.033000       3.665000  
1 1 1 1  15 49 o 17.17000 1.135000  15.64000 1.714000  18.71000 1.488000  -3.068000      2.270000  
1 1 1 1  15 50 o 7.221000 1.869000  8.293000 2.716000  6.150000 2.569000  2.143000       3.738000  
1 1 1 1  15 51 o 7.127000 1.898000  7.638000 2.722000  6.615000 2.647000  1.023000       3.797000  
1 1 1 1  15 52 o 20.95000 1.411000  21.74000 1.898000  20.15000 2.089000  1.593000       2.823000  
1 1 1 1  15 53 o 21.11000 1.426000  20.70000 2.047000  21.52000 1.987000  -0.8209000     2.853000  
1 1 1 1  16 0  o 220.6000 2.583000  220.6000 2.583000  220.6000 2.583000  0.000000       0.000000  
1 1 1 1  16 1  o 85.15000 0.7168000 84.78000 1.010000  85.52000 1.018000  -0.7451000     1.434000  
1 1 1 1  16 2  o 118.9000 0.9899000 117.5000 1.384000  120.3000 1.416000  -2.847000      1.980000  
1 1 1 1  16 3  o 52.23000 0.5386000 51.62000 0.7561000 52.84000 0.7674000 -1.224000      1.077000  
1 1 1 1  16 4  o 40.37000 0.4550000 40.73000 0.6476000 40.01000 0.6393000 0.7252000      0.9100000 
1 1 1 1  16 5  o 81.82000 0.8938000 81.09000 1.376000  82.56000 1.141000  -1.467000      1.788000  
1 1 1 1  16 6  o 118.6000 1.399000  119.6000 1.996000  117.6000 1.961000  1.987000       2.798000  
1 1 1 1  16 7  o 217.8000 2.223000  220.2000 3.660000  215.4000 2.524000  4.795000       4.447000  
1 1 1 1  16 8  o 95.28000 0.8632000 94.72000 1.300000  95.83000 1.136000  -1.115000      1.726000  
1 1 1 1  16 9  o 74.85000 0.7798000 75.32000 1.281000  74.39000 0.8900000 0.9234000      1.560000  
1 1 1 1  16 10 o 102.4000 1.055000  103.1000 1.731000  101.7000 1.207000  1.360000       2.110000  
1 1 1 1  16 11 o 87.19000 0.9092000 88.49000 1.501000  85.89000 1.027000  2.601000       1.818000  
1 1 1 1  16 12 o 163.3000 1.921000  164.1000 2.729000  162.5000 2.703000  1.620000       3.842000  
1 1 1 1  16 13 o 94.19000 1.128000  93.95000 1.590000  94.43000 1.599000  -0.4853000     2.255000  
1 1 1 1  16 14 o 216.0000 2.538000  215.8000 3.586000  216.2000 3.593000  -0.3343000     5.077000  
1 1 1 1  16 15 o 57.49000 0.7419000 57.69000 1.049000  57.28000 1.049000  0.4064000      1.484000  
1 1 1 1  16 16 o 174.2000 2.050000  175.2000 2.916000  173.2000 2.883000  2.046000       4.100000  
1 1 1 1  16 17 o 88.89000 1.072000  90.14000 1.534000  87.65000 1.498000  2.485000       2.144000  
1 1 1 1  16 18 o 144.9000 1.711000  144.3000 2.408000  145.5000 2.432000  -1.225000      3.422000  
1 1 1 1  16 19 o 79.65000 0.9745000 79.30000 1.371000  80.00000 1.386000  -0.6951000     1.949000  
1 1 1 1  16 20 o 80.59000 0.9864000 80.78000 1.396000  80.40000 1.394000  0.3789000      1.973000  
1 1 1 1  16 21 o 112.4000 1.341000  112.4000 1.894000  112.5000 1.897000  -0.1225000     2.681000  
1 1 1 1  16 22 o 110.9000 1.325000  111.3000 1.879000  110.6000 1.870000  0.7489000      2.651000  
1 1 1 1  16 23 o 140.0000 2.352000  140.0000 3.325000  140.0000 3.329000  -0.3484000E-01 4.705000  
1 1 1 1  16 24 o 173.3000 2.045000  173.6000 2.897000  173.0000 2.888000  0.5608000      4.091000  
1 1 1 1  16 25 o 69.13000 1.246000  68.95000 1.757000  69.31000 1.767000  -0.3533000     2.492000  
1 1 1 1  16 26 o 128.6000 2.168000  129.7000 3.089000  127.6000 3.043000  2.043000       4.336000  
1 1 1 1  16 27 o 96.42000 1.168000  95.88000 1.641000  96.96000 1.661000  -1.082000      2.335000  
1 1 1 1  16 28 o 49.06000 0.7216000 48.57000 1.010000  49.56000 1.031000  -0.9852000     1.443000  
1 1 1 1  16 29 o 42.12000 0.5887000 40.70000 0.6132000 43.54000 1.005000  -2.830000      1.177000  
1 1 1 1  16 30 o 52.10000 0.4977000 52.34000 0.7074000 51.87000 0.7004000 0.4737000      0.9955000 
1 1 1 1  16 31 o 56.43000 0.5797000 55.44000 0.8725000 57.43000 0.7635000 -1.997000      1.159000  
1 1 1 1  16 32 o 51.43000 0.4992000 51.91000 0.7088000 50.95000 0.7032000 0.9625000      0.9984000 
1 1 1 1  16 33 o 72.60000 0.6382000 72.40000 0.9005000 72.81000 0.9047000 -0.4096000     1.276000  
1 1 1 1  16 34 o 74.90000 0.6537000 75.23000 0.9280000 74.57000 0.9210000 0.6576000      1.307000  
1 1 1 1  16 35 o 8.305000 1.148000  7.217000 1.915000  9.393000 1.266000  -2.176000      2.296000  
1 1 1 1  16 36 f 63.49000 0.5903000 63.36000 0.9336000 63.61000 0.7226000 -0.2496000     1.181000  
1 1 1 1  16 37 o 42.65000 0.4735000 41.96000 0.7464000 43.34000 0.5827000 -1.379000      0.9469000 
1 1 1 1  16 38 o 70.47000 0.6480000 70.45000 1.025000  70.49000 0.7926000 -0.4189000E-01 1.296000  
1 1 1 1  16 39 o 42.54000 0.5633000 42.48000 0.9181000 42.60000 0.6528000 -0.1199000     1.127000  
1 1 1 1  16 40 o 13.75000 0.8804000 13.96000 1.285000  13.55000 1.203000  0.4041000      1.761000  
1 1 1 1  16 41 f 22.71000 0.7301000 23.21000 1.033000  22.20000 1.032000  1.012000       1.460000  
1 1 1 1  16 42 o 38.42000 0.5119000 38.96000 0.7826000 37.87000 0.6601000 1.085000       1.024000  
1 1 1 1  16 43 o 27.00000 0.5261000 27.12000 0.8212000 26.87000 0.6580000 0.2524000      1.052000  
1 1 1 1  16 44 o 17.01000 0.9161000 16.85000 1.479000  17.18000 1.082000  -0.3303000     1.832000  
1 1 1 1  16 45 o 25.76000 0.7271000 26.32000 1.056000  25.19000 1.000000  1.135000       1.454000  
1 1 1 1  16 46 o 15.43000 0.9283000 15.20000 1.345000  15.66000 1.280000  -0.4597000     1.857000  
1 1 1 1  16 47 o 33.04000 0.7252000 33.28000 1.014000  32.80000 1.037000  0.4719000      1.450000  
1 1 1 1  16 48 f 37.32000 0.7146000 37.32000 1.005000  37.32000 1.016000  -0.2220000E-02 1.429000  
1 1 1 1  16 49 o 6.042000 1.784000  5.530000 2.425000  6.554000 2.617000  -1.024000      3.568000  
1 1 1 1  16 50 o 8.341000 1.926000  7.570000 2.722000  9.113000 2.724000  -1.542000      3.851000  
1 1 1 1  16 51 o 21.94000 1.390000  20.24000 2.069000  23.65000 1.857000  -3.411000      2.780000  
1 1 1 1  16 52 f 11.92000 2.260000  13.24000 3.032000  10.59000 3.353000  2.656000       4.521000  
1 1 1 1  17 0  o 42.29000 0.5745000 42.29000 0.5745000 42.29000 0.5745000 0.000000       0.000000  
1 1 1 1  17 1  o 121.7000 1.013000  122.2000 1.438000  121.2000 1.427000  0.9862000      2.026000  
1 1 1 1  17 2  o 190.3000 2.040000  191.0000 3.170000  189.7000 2.568000  1.261000       4.080000  
1 1 1 1  17 3  o 161.0000 1.892000  159.3000 2.647000  162.7000 2.703000  -3.366000      3.783000  
1 1 1 1  17 4  o 70.16000 0.6008000 69.92000 0.8463000 70.40000 0.8530000 -0.4805000     1.202000  
1 1 1 1  17 5  o 184.1000 1.976000  185.3000 3.079000  182.9000 2.477000  2.392000       3.952000  
1 1 1 1  17 6  o 127.3000 1.299000  127.5000 2.126000  127.1000 1.495000  0.3449000      2.599000  
1 1 1 1  17 7  o 80.14000 0.7014000 79.60000 1.105000  80.68000 0.8636000 -1.079000      1.403000  
1 1 1 1  17 8  f 242.7000 2.084000  244.2000 3.313000  241.2000 2.530000  2.970000       4.168000  
1 1 1 1  17 9  o 157.6000 1.357000  159.6000 2.165000  155.6000 1.636000  3.960000       2.714000  
1 1 1 1  17 10 f 119.4000 1.077000  119.1000 1.625000  119.7000 1.413000  -0.6552000     2.153000  
1 1 1 1  17 11 o 116.6000 1.194000  115.9000 1.942000  117.3000 1.391000  -1.370000      2.389000  
1 1 1 1  17 12 o 310.4000 5.201000  307.8000 7.294000  312.9000 7.417000  -5.115000      10.40000  
1 1 1 1  17 13 o 257.8000 3.034000  261.0000 4.347000  254.5000 4.235000  6.466000       6.069000  
1 1 1 1  17 14 o 153.0000 1.803000  153.2000 2.554000  152.8000 2.546000  0.4798000      3.606000  
1 1 1 1  17 15 o 166.2000 1.958000  167.8000 2.794000  164.6000 2.743000  3.137000       3.915000  
1 1 1 1  17 16 o 145.4000 1.716000  145.9000 2.436000  144.9000 2.418000  1.088000       3.433000  
1 1 1 1  17 17 o 88.61000 1.070000  89.30000 1.522000  87.93000 1.504000  1.361000       2.139000  
1 1 1 1  17 18 o 25.82000 0.7145000 27.12000 0.9604000 24.51000 1.058000  2.612000       1.429000  
1 1 1 1  17 19 o 156.7000 1.850000  156.9000 2.618000  156.5000 2.614000  0.3213000      3.699000  
1 1 1 1  17 20 o 70.00000 0.8868000 70.33000 1.255000  69.67000 1.253000  0.6599000      1.774000  
1 1 1 1  17 21 o 87.41000 1.071000  87.95000 1.521000  86.86000 1.508000  1.086000       2.142000  
1 1 1 1  17 22 o 78.01000 1.379000  76.86000 1.925000  79.15000 1.976000  -2.295000      2.758000  
1 1 1 1  17 23 o 51.49000 0.7333000 51.71000 1.033000  51.27000 1.041000  0.4324000      1.467000  
1 1 1 1  17 24 o 123.7000 2.083000  122.9000 2.928000  124.5000 2.964000  -1.564000      4.167000  
1 1 1 1  17 25 o 76.07000 1.340000  76.23000 1.894000  75.91000 1.895000  0.3216000      2.679000  
1 1 1 1  17 26 o 17.37000 1.104000  17.87000 1.486000  16.87000 1.634000  1.004000       2.209000  
1 1 1 1  17 27 o 77.69000 0.9678000 77.69000 1.366000  77.68000 1.371000  0.1376000E-01  1.936000  
1 1 1 1  17 28 f 22.75000 0.8949000 23.12000 1.225000  22.37000 1.305000  0.7446000      1.790000  
1 1 1 1  17 29 o 3.942000 1.373000  4.318000 2.082000  3.565000 1.790000  0.7536000      2.746000  
1 1 1 1  17 30 o 115.7000 1.389000  116.3000 1.973000  115.1000 1.956000  1.223000       2.778000  
1 1 1 1  17 31 o 75.30000 0.9488000 76.32000 1.353000  74.28000 1.331000  2.044000       1.898000  
1 1 1 1  17 32 o 42.50000 0.6806000 42.67000 0.9551000 42.33000 0.9698000 0.3409000      1.361000  
1 1 1 1  17 33 o 58.87000 0.5324000 58.92000 0.7539000 58.82000 0.7520000 0.9245000E-01  1.065000  
1 1 1 1  17 34 o 94.00000 0.8001000 94.42000 1.136000  93.58000 1.127000  0.8394000      1.600000  
1 1 1 1  17 35 o 98.14000 0.8345000 97.29000 1.170000  98.98000 1.190000  -1.690000      1.669000  
1 1 1 1  17 36 o 37.92000 0.4419000 38.08000 0.6256000 37.76000 0.6243000 0.3195000      0.8839000 
1 1 1 1  17 37 o 35.59000 0.4454000 35.25000 0.6315000 35.93000 0.6284000 -0.6796000     0.8909000 
1 1 1 1  17 38 o 17.79000 0.6986000 18.68000 0.9802000 16.89000 0.9957000 1.783000       1.397000  
1 1 1 1  17 39 o 57.46000 0.5435000 57.03000 0.7638000 57.90000 0.7734000 -0.8728000     1.087000  
1 1 1 1  17 40 o 55.44000 0.6143000 55.37000 0.8656000 55.52000 0.8720000 -0.1523000     1.229000  
1 1 1 1  17 41 o 16.25000 0.7434000 16.13000 1.072000  16.36000 1.031000  -0.2254000     1.487000  
1 1 1 1  17 42 o 33.71000 0.4836000 33.95000 0.6777000 33.48000 0.6901000 0.4706000      0.9672000 
1 1 1 1  17 43 o 51.78000 0.5672000 52.10000 0.8479000 51.47000 0.7534000 0.6287000      1.134000  
1 1 1 1  17 44 o 32.11000 0.5611000 31.88000 0.8029000 32.34000 0.7840000 -0.4558000     1.122000  
1 1 1 1  17 45 o 8.698000 1.884000  8.900000 2.628000  8.495000 2.700000  0.4051000      3.767000  
1 1 1 1  17 46 o 37.44000 0.7059000 37.98000 0.9920000 36.90000 1.005000  1.084000       1.412000  
1 1 1 1  17 47 o 5.997000 1.758000  6.753000 2.614000  5.242000 2.352000  1.511000       3.517000  
1 1 1 1  17 48 o 12.91000 1.512000  13.73000 1.968000  12.09000 2.295000  1.642000       3.023000  
1 1 1 1  17 49 o 23.94000 0.8778000 23.59000 1.241000  24.29000 1.241000  -0.6957000     1.756000  
1 1 1 1  17 50 o 39.59000 1.044000  40.68000 1.468000  38.51000 1.486000  2.170000       2.088000  
1 1 1 1  17 51 o 14.43000 2.011000  15.61000 2.611000  13.24000 3.058000  2.370000       4.021000  
1 1 1 1  18 0  o 55.97000 0.9948000 55.97000 0.9948000 55.97000 0.9948000 -0.000000      0.000000  
1 1 1 1  18 1  o 63.50000 0.6345000 64.40000 0.9081000 62.60000 0.8864000 1.800000       1.269000  
1 1 1 1  18 2  o 72.22000 0.7106000 72.65000 1.011000  71.79000 0.9991000 0.8562000      1.421000  
1 1 1 1  18 3  o 166.2000 1.379000  165.4000 1.941000  166.9000 1.958000  -1.541000      2.757000  
1 1 1 1  18 4  o 184.0000 1.764000  186.1000 2.523000  181.9000 2.465000  4.210000       3.527000  
1 1 1 1  18 5  o 81.75000 0.8452000 80.14000 1.365000  83.37000 0.9970000 -3.233000      1.690000  
1 1 1 1  18 6  o 143.7000 1.237000  145.0000 1.968000  142.5000 1.498000  2.471000       2.473000  
1 1 1 1  18 7  f 204.0000 1.750000  204.9000 2.777000  203.0000 2.129000  1.861000       3.499000  
1 1 1 1  18 8  o 189.7000 1.631000  191.2000 2.597000  188.1000 1.975000  3.033000       3.262000  
1 1 1 1  18 9  o 80.65000 0.7079000 80.69000 1.123000  80.61000 0.8625000 0.7855000E-01  1.416000  
1 1 1 1  18 10 o 180.3000 1.621000  181.0000 2.461000  179.7000 2.112000  1.261000       3.243000  
1 1 1 1  18 11 o 202.2000 1.688000  203.1000 2.402000  201.2000 2.372000  1.914000       3.376000  
1 1 1 1  18 12 o 78.71000 0.9577000 79.03000 1.357000  78.38000 1.352000  0.6576000      1.915000  
1 1 1 1  18 13 o 73.36000 0.9010000 74.07000 1.283000  72.66000 1.266000  1.401000       1.802000  
1 1 1 1  18 14 o 148.3000 1.750000  149.3000 2.490000  147.3000 2.459000  2.037000       3.500000  
1 1 1 1  18 15 o 175.2000 2.930000  174.8000 4.131000  175.7000 4.155000  -0.9295000     5.859000  
1 1 1 1  18 16 o 74.79000 0.9277000 75.29000 1.320000  74.28000 1.304000  1.010000       1.855000  
1 1 1 1  18 17 o 55.19000 0.7435000 55.78000 1.055000  54.60000 1.048000  1.184000       1.487000  
1 1 1 1  18 18 f 30.10000 0.7208000 29.88000 1.010000  30.33000 1.028000  -0.4443000     1.442000  
1 1 1 1  18 19 o 65.25000 0.8488000 64.29000 1.185000  66.22000 1.215000  -1.929000      1.698000  
1 1 1 1  18 20 o 100.4000 1.212000  100.3000 1.710000  100.6000 1.717000  -0.2753000     2.423000  
1 1 1 1  18 21 o 96.18000 1.653000  95.30000 2.315000  97.06000 2.359000  -1.753000      3.305000  
1 1 1 1  18 22 o 183.4000 2.164000  182.8000 3.050000  184.0000 3.071000  -1.247000      4.328000  
1 1 1 1  18 23 o 56.07000 1.068000  55.49000 1.492000  56.65000 1.527000  -1.165000      2.135000  
1 1 1 1  18 24 f 52.84000 1.031000  52.34000 1.440000  53.35000 1.475000  -1.009000      2.061000  
1 1 1 1  18 25 o 144.6000 1.713000  143.9000 2.412000  145.2000 2.434000  -1.318000      3.426000  
1 1 1 1  18 26 o 46.37000 0.7084000 46.42000 0.9985000 46.32000 1.005000  0.1013000      1.417000  
1 1 1 1  18 27 o 28.87000 0.7822000 27.92000 1.105000  29.83000 1.107000  -1.908000      1.564000  
1 1 1 1  18 28 o 77.65000 0.9793000 76.90000 1.371000  78.39000 1.399000  -1.487000      1.959000  
1 1 1 1  18 29 o 49.34000 0.7389000 50.29000 1.042000  48.40000 1.047000  1.881000       1.478000  
1 1 1 1  18 30 o 33.59000 0.7034000 33.61000 0.9809000 33.58000 1.008000  0.2913000E-01  1.407000  
1 1 1 1  18 31 o 70.24000 0.8889000 70.34000 1.255000  70.15000 1.259000  0.1891000      1.778000  
1 1 1 1  18 32 o 36.09000 0.6632000 36.01000 0.9221000 36.18000 0.9534000 -0.1618000     1.326000  
1 1 1 1  18 33 o 60.27000 0.7936000 59.57000 1.107000  60.98000 1.137000  -1.416000      1.587000  
1 1 1 1  18 34 o 54.91000 0.7537000 54.89000 1.061000  54.92000 1.071000  -0.2554000E-01 1.507000  
1 1 1 1  18 35 o 25.22000 0.7533000 25.12000 1.056000  25.32000 1.075000  -0.1928000     1.507000  
1 1 1 1  18 36 o 31.89000 0.6819000 31.82000 0.9522000 31.96000 0.9763000 -0.1333000     1.364000  
1 1 1 1  18 37 o 80.10000 1.154000  79.46000 1.124000  80.73000 2.016000  -1.274000      2.308000  
1 1 1 1  18 38 o 27.07000 0.4708000 26.54000 0.6906000 27.60000 0.6401000 -1.060000      0.9416000 
1 1 1 1  18 39 o 41.83000 0.5239000 41.30000 0.7470000 42.35000 0.7348000 -1.052000      1.048000  
1 1 1 1  18 40 o 48.00000 0.4922000 47.50000 0.6940000 48.50000 0.6982000 -0.9975000     0.9845000 
1 1 1 1  18 41 o 45.43000 0.4887000 45.71000 0.6947000 45.15000 0.6875000 0.5622000      0.9774000 
1 1 1 1  18 42 o 23.32000 0.5583000 23.98000 0.7921000 22.65000 0.7869000 1.335000       1.117000  
1 1 1 1  18 43 o 22.85000 0.8402000 22.41000 1.191000  23.28000 1.185000  -0.8613000     1.680000  
1 1 1 1  18 44 o 25.39000 0.8239000 25.26000 1.157000  25.52000 1.173000  -0.2568000     1.648000  
1 1 1 1  18 45 o 22.11000 0.9137000 22.19000 1.270000  22.03000 1.314000  0.1660000      1.827000  
1 1 1 1  18 46 o 27.57000 0.7892000 27.82000 1.099000  27.31000 1.133000  0.5046000      1.578000  
1 1 1 1  18 47 o 35.98000 0.7273000 36.75000 1.014000  35.21000 1.042000  1.536000       1.455000  
1 1 1 1  18 48 o 12.88000 1.559000  13.99000 1.975000  11.78000 2.413000  2.213000       3.118000  
1 1 1 1  18 49 o 29.18000 1.097000  29.22000 1.555000  29.14000 1.547000  0.8232000E-01  2.194000  
1 1 1 1  18 50 o 18.49000 1.566000  19.34000 2.081000  17.63000 2.340000  1.715000       3.132000  
1 1 1 1  19 0  o 102.6000 1.717000  102.6000 1.717000  102.6000 1.717000  -0.000000      0.000000  
1 1 1 1  19 1  o 145.3000 1.394000  144.9000 1.966000  145.7000 1.977000  -0.8446000     2.788000  
1 1 1 1  19 2  o 113.0000 0.9431000 112.9000 1.333000  113.1000 1.335000  -0.2209000     1.886000  
1 1 1 1  19 3  f 47.04000 0.5658000 45.36000 0.8573000 48.71000 0.7387000 -3.352000      1.132000  
1 1 1 1  19 4  o 273.2000 2.618000  271.9000 3.688000  274.4000 3.717000  -2.507000      5.237000  
1 1 1 1  19 5  o 69.94000 0.6228000 70.12000 0.9859000 69.77000 0.7614000 0.3506000      1.246000  
1 1 1 1  19 6  o 158.5000 1.360000  158.4000 2.150000  158.6000 1.665000  -0.1181000     2.719000  
1 1 1 1  19 7  o 126.9000 1.094000  126.7000 1.728000  127.2000 1.342000  -0.5277000     2.188000  
1 1 1 1  19 8  o 213.5000 1.834000  215.1000 2.916000  211.8000 2.223000  3.347000       3.667000  
1 1 1 1  19 9  o 202.1000 1.738000  203.2000 2.761000  201.0000 2.110000  2.214000       3.475000  
1 1 1 1  19 10 o 175.7000 1.579000  177.2000 2.406000  174.1000 2.047000  3.135000       3.159000  
1 1 1 1  19 11 o 151.4000 1.264000  152.1000 1.796000  150.6000 1.778000  1.505000       2.527000  
1 1 1 1  19 12 o 113.1000 1.345000  112.2000 1.886000  114.0000 1.918000  -1.851000      2.690000  
1 1 1 1  19 13 o 109.8000 1.309000  109.5000 1.844000  110.1000 1.858000  -0.6153000     2.618000  
1 1 1 1  19 14 o 167.3000 1.973000  167.6000 2.796000  166.9000 2.785000  0.7136000      3.946000  
1 1 1 1  19 15 o 119.5000 1.422000  119.4000 2.009000  119.6000 2.014000  -0.1566000     2.845000  
1 1 1 1  19 16 o 152.8000 1.805000  151.8000 2.536000  153.8000 2.571000  -2.043000      3.611000  
1 1 1 1  19 17 f 119.9000 1.428000  120.7000 2.031000  119.0000 2.007000  1.670000       2.855000  
1 1 1 1  19 18 o 48.28000 0.9982000 48.31000 1.409000  48.24000 1.414000  0.7274000E-01  1.996000  
1 1 1 1  19 19 o 47.69000 0.9914000 47.43000 1.394000  47.96000 1.410000  -0.5334000     1.983000  
1 1 1 1  19 20 o 54.39000 1.076000  54.49000 1.516000  54.28000 1.526000  0.2119000      2.151000  
1 1 1 1  19 21 o 154.9000 1.832000  154.4000 2.582000  155.3000 2.598000  -0.8790000     3.663000  
1 1 1 1  19 22 o 203.0000 3.405000  203.4000 4.824000  202.6000 4.806000  0.7716000      6.809000  
1 1 1 1  19 23 o 42.06000 0.9593000 41.25000 1.324000  42.88000 1.388000  -1.623000      1.919000  
1 1 1 1  19 24 o 87.73000 1.074000  87.51000 1.514000  87.95000 1.525000  -0.4451000     2.149000  
1 1 1 1  19 25 o 49.43000 0.7386000 49.61000 1.038000  49.25000 1.052000  0.3606000      1.477000  
1 1 1 1  19 26 o 145.3000 1.729000  145.5000 2.448000  145.0000 2.443000  0.4482000      3.459000  
1 1 1 1  19 27 o 79.56000 0.9961000 79.20000 1.400000  79.92000 1.417000  -0.7170000     1.992000  
1 1 1 1  19 28 o 67.63000 0.8776000 67.70000 1.237000  67.56000 1.245000  0.1388000      1.755000  
1 1 1 1  19 29 o 63.76000 0.8320000 64.52000 1.183000  62.99000 1.170000  1.530000       1.664000  
1 1 1 1  19 30 o 6.513000 1.768000  6.161000 2.435000  6.864000 2.563000  -0.7031000     3.535000  
1 1 1 1  19 31 o 36.40000 0.6663000 36.36000 0.9294000 36.45000 0.9549000 -0.8878000E-01 1.333000  
1 1 1 1  19 32 o 41.58000 0.6718000 40.71000 0.9345000 42.44000 0.9654000 -1.730000      1.344000  
1 1 1 1  19 33 o 57.01000 0.7719000 56.65000 1.082000  57.37000 1.101000  -0.7270000     1.544000  
1 1 1 1  19 34 o 90.95000 1.110000  91.01000 1.570000  90.89000 1.571000  0.1195000      2.221000  
1 1 1 1  19 35 o 32.41000 0.6889000 32.37000 0.9681000 32.44000 0.9804000 -0.6871000E-01 1.378000  
1 1 1 1  19 36 o 44.39000 0.9756000 44.17000 1.372000  44.62000 1.387000  -0.4463000     1.951000  
1 1 1 1  19 37 o 44.87000 0.7065000 44.87000 0.9961000 44.86000 1.002000  0.7587000E-02  1.413000  
1 1 1 1  19 38 o 7.069000 2.065000  6.318000 2.777000  7.821000 3.055000  -1.503000      4.129000  
1 1 1 1  19 39 o 35.79000 0.6967000 36.92000 0.9746000 34.65000 0.9959000 2.271000       1.393000  
1 1 1 1  19 40 o 22.68000 0.8511000 22.18000 1.222000  23.18000 1.185000  -1.001000      1.702000  
1 1 1 1  19 41 o 15.09000 1.206000  15.04000 1.684000  15.14000 1.726000  -0.1002000     2.412000  
1 1 1 1  19 42 o 33.59000 0.7059000 33.02000 0.9939000 34.16000 1.003000  -1.144000      1.412000  
1 1 1 1  19 43 o 23.71000 0.8618000 23.16000 1.228000  24.25000 1.210000  -1.092000      1.724000  
1 1 1 1  19 44 o 8.040000 1.863000  8.999000 2.607000  7.081000 2.662000  1.918000       3.726000  
1 1 1 1  19 45 o 40.08000 0.7095000 40.20000 0.9992000 39.97000 1.008000  0.2312000      1.419000  
1 1 1 1  19 46 o 5.357000 1.688000  5.122000 2.323000  5.592000 2.449000  -0.4692000     3.375000  
1 1 1 1  19 47 o 29.15000 0.7929000 29.27000 1.111000  29.04000 1.132000  0.2276000      1.586000  
1 1 1 1  19 48 o 26.24000 1.195000  27.19000 1.642000  25.28000 1.737000  1.913000       2.390000  
1 1 1 1  19 49 o 8.218000 2.235000  9.342000 3.280000  7.094000 3.037000  2.248000       4.471000  
1 1 1 1  20 0  o 232.5000 3.858000  232.5000 3.858000  232.5000 3.858000  0.000000       0.000000  
1 1 1 1  20 1  o 160.2000 1.537000  160.7000 2.181000  159.7000 2.166000  1.042000       3.074000  
1 1 1 1  20 2  o 99.98000 0.9686000 100.1000 1.372000  99.85000 1.368000  0.2610000      1.937000  
1 1 1 1  20 3  o 67.50000 0.6314000 67.37000 0.8255000 67.63000 0.9555000 -0.2539000     1.263000  
1 1 1 1  20 4  o 57.21000 0.5498000 56.79000 0.8255000 57.64000 0.7264000 -0.8461000     1.100000  
1 1 1 1  20 5  o 34.82000 0.4219000 34.77000 0.6336000 34.87000 0.5571000 -0.1028000     0.8437000 
1 1 1 1  20 6  o 66.16000 0.7014000 66.04000 1.143000  66.29000 0.8132000 -0.2535000     1.403000  
1 1 1 1  20 7  o 56.38000 0.5218000 56.67000 0.8272000 56.09000 0.6362000 0.5826000      1.044000  
1 1 1 1  20 8  o 41.23000 0.4265000 40.93000 0.6746000 41.53000 0.5220000 -0.5994000     0.8530000 
1 1 1 1  20 9  o 91.66000 0.8345000 89.83000 1.243000  93.49000 1.114000  -3.662000      1.669000  
1 1 1 1  20 10 o 73.70000 0.6875000 73.62000 1.040000  73.77000 0.8998000 -0.1457000     1.375000  
1 1 1 1  20 11 o 119.6000 1.003000  119.4000 1.416000  119.8000 1.420000  -0.3694000     2.005000  
1 1 1 1  20 12 o 189.5000 2.035000  187.5000 3.122000  191.5000 2.612000  -3.925000      4.070000  
1 1 1 1  20 13 o 9.887000 1.547000  13.78000 1.798000  5.993000 2.517000  7.789000       3.093000  
1 1 1 1  20 14 o 99.09000 1.191000  99.77000 1.693000  98.41000 1.675000  1.359000       2.382000  
1 1 1 1  20 15 o 115.1000 1.372000  115.0000 1.937000  115.2000 1.943000  -0.2344000     2.744000  
1 1 1 1  20 16 o 118.8000 1.414000  118.2000 1.988000  119.4000 2.010000  -1.217000      2.827000  
1 1 1 1  20 17 o 133.6000 1.585000  133.1000 2.233000  134.0000 2.250000  -0.9255000     3.170000  
1 1 1 1  20 18 o 63.63000 1.162000  63.42000 1.635000  63.85000 1.653000  -0.4225000     2.325000  
1 1 1 1  20 19 o 36.32000 0.9401000 37.27000 1.318000  35.38000 1.341000  1.885000       1.880000  
1 1 1 1  20 20 o 52.47000 0.7375000 52.69000 1.040000  52.24000 1.046000  0.4513000      1.475000  
1 1 1 1  20 22 o 63.07000 1.034000  63.18000 1.693000  62.95000 1.187000  0.2318000      2.067000  
1 1 1 1  20 23 o 75.41000 0.9480000 75.66000 1.340000  75.16000 1.341000  0.4976000      1.896000  
1 1 1 1  20 24 o 99.42000 1.208000  99.09000 1.702000  99.75000 1.716000  -0.6588000     2.417000  
1 1 1 1  20 25 o 117.0000 1.404000  117.0000 1.983000  117.0000 1.986000  -0.3258000E-01 2.807000  
1 1 1 1  20 26 o 95.83000 1.167000  95.82000 1.648000  95.84000 1.652000  -0.2063000E-01 2.334000  
1 1 1 1  20 27 o 54.87000 0.7600000 55.79000 1.079000  53.94000 1.071000  1.848000       1.520000  
1 1 1 1  20 28 f 36.50000 0.6605000 35.82000 0.9207000 37.17000 0.9474000 -1.347000      1.321000  
1 1 1 1  20 29 o 81.27000 1.004000  80.64000 1.408000  81.90000 1.432000  -1.265000      2.008000  
1 1 1 1  20 30 o 63.81000 0.8292000 64.06000 1.172000  63.55000 1.173000  0.5142000      1.658000  
1 1 1 1  20 31 o 66.63000 0.8566000 66.02000 1.200000  67.24000 1.223000  -1.223000      1.713000  
1 1 1 1  20 32 o 94.26000 1.149000  94.09000 1.621000  94.43000 1.630000  -0.3375000     2.299000  
1 1 1 1  20 33 o 17.74000 1.017000  18.46000 1.368000  17.03000 1.506000  1.429000       2.035000  
1 1 1 1  20 34 o 33.37000 0.6808000 32.54000 0.9619000 34.21000 0.9637000 -1.669000      1.362000  
1 1 1 1  20 35 o 62.35000 1.164000  63.24000 1.662000  61.45000 1.630000  1.791000       2.328000  
1 1 1 1  20 36 o 16.49000 1.099000  16.50000 1.537000  16.49000 1.571000  0.7423000E-02  2.198000  
1 1 1 1  20 37 o 19.77000 1.364000  19.06000 1.960000  20.48000 1.898000  -1.416000      2.728000  
1 1 1 1  20 38 f 50.49000 0.7366000 50.56000 1.039000  50.43000 1.045000  0.1323000      1.473000  
1 1 1 1  20 39 o 48.52000 0.7249000 48.52000 1.021000  48.51000 1.029000  0.1244000E-01  1.450000  
1 1 1 1  20 40 o 46.59000 0.7184000 46.53000 1.008000  46.65000 1.023000  -0.1173000     1.437000  
1 1 1 1  20 41 o 21.41000 0.9141000 20.04000 1.357000  22.77000 1.225000  -2.728000      1.828000  
1 1 1 1  20 42 o 44.93000 0.7208000 44.96000 1.013000  44.90000 1.025000  0.5613000E-01  1.442000  
1 1 1 1  20 43 o 24.83000 0.8325000 24.91000 1.165000  24.74000 1.190000  0.1778000      1.665000  
1 1 1 1  20 44 o 15.00000 1.274000  14.41000 1.851000  15.58000 1.751000  -1.167000      2.548000  
1 1 1 1  20 45 o 6.164000 1.807000  6.265000 2.563000  6.064000 2.549000  0.2008000      3.615000  
1 1 1 1  20 46 o 27.85000 0.8032000 27.69000 1.134000  28.01000 1.138000  -0.3193000     1.606000  
1 1 1 1  20 47 o 17.14000 1.672000  17.30000 2.324000  16.98000 2.406000  0.3267000      3.345000  
1 1 1 1  20 48 o 9.446000 2.312000  9.915000 3.295000  8.977000 3.245000  0.9379000      4.625000  
1 1 1 1  21 0  o 58.07000 0.7393000 58.07000 0.7393000 58.07000 0.7393000 -0.000000      0.000000  
1 1 1 1  21 1  o 109.8000 1.302000  109.7000 1.843000  109.8000 1.841000  -0.1627000     2.605000  
1 1 1 1  21 2  o 161.0000 1.546000  160.8000 2.183000  161.3000 2.189000  -0.5410000     3.091000  
1 1 1 1  21 3  o 42.01000 0.4425000 43.06000 0.6260000 40.95000 0.6255000 2.116000       0.8850000 
1 1 1 1  21 4  f 162.8000 1.463000  163.2000 2.216000  162.5000 1.910000  0.7287000      2.926000  
1 1 1 1  21 5  f 114.7000 0.9932000 115.0000 1.574000  114.3000 1.211000  0.7182000      1.986000  
1 1 1 1  21 6  o 54.00000 0.6420000 54.86000 0.8262000 53.13000 0.9829000 1.731000       1.284000  
1 1 1 1  21 7  o 216.1000 1.851000  215.5000 2.923000  216.6000 2.273000  -1.093000      3.703000  
1 1 1 1  21 8  o 87.59000 0.7718000 87.67000 1.223000  87.51000 0.9419000 0.1660000      1.544000  
1 1 1 1  21 9  o 107.1000 1.161000  107.1000 1.799000  107.2000 1.469000  -0.1052000     2.323000  
1 1 1 1  21 10 o 89.58000 0.9778000 86.01000 1.474000  93.15000 1.285000  -7.144000      1.956000  
1 1 1 1  21 11 o 78.49000 0.7295000 80.64000 1.123000  76.33000 0.9318000 4.306000       1.459000  
1 1 1 1  21 12 o 100.8000 1.105000  102.5000 1.735000  99.05000 1.370000  3.447000       2.210000  
1 1 1 1  21 13 f 141.8000 1.677000  142.1000 2.376000  141.5000 2.368000  0.6000000      3.355000  
1 1 1 1  21 14 o 200.2000 2.360000  200.3000 3.339000  200.2000 3.338000  0.9311000E-01  4.721000  
1 1 1 1  21 15 o 91.84000 1.112000  91.06000 1.558000  92.61000 1.587000  -1.551000      2.224000  
1 1 1 1  21 16 o 14.76000 1.173000  15.14000 1.564000  14.38000 1.750000  0.7595000      2.347000  
1 1 1 1  21 17 o 151.9000 2.552000  152.0000 3.610000  151.8000 3.607000  0.2933000      5.103000  
1 1 1 1  21 18 o 95.86000 1.640000  95.41000 2.307000  96.30000 2.331000  -0.8916000     3.280000  
1 1 1 1  21 19 o 143.2000 1.698000  143.3000 2.402000  143.1000 2.402000  0.1017000      3.397000  
1 1 1 1  21 20 o 200.5000 3.381000  201.7000 4.810000  199.3000 4.753000  2.421000       6.762000  
1 1 1 1  21 21 o 38.95000 0.7051000 40.07000 0.9839000 37.84000 1.010000  2.228000       1.410000  
1 1 1 1  21 22 o 34.10000 0.7178000 32.98000 1.003000  35.22000 1.027000  -2.235000      1.436000  
1 1 1 1  21 23 o 43.79000 0.7193000 44.99000 1.005000  42.58000 1.029000  2.412000       1.439000  
1 1 1 1  21 24 o 72.56000 1.306000  71.99000 1.832000  73.14000 1.862000  -1.156000      2.612000  
1 1 1 1  21 25 o 26.12000 1.078000  27.02000 1.456000  25.22000 1.591000  1.805000       2.157000  
1 1 1 1  21 26 o 37.68000 0.6572000 37.30000 0.9151000 38.06000 0.9436000 -0.7585000     1.314000  
1 1 1 1  21 27 o 56.46000 0.7586000 56.72000 1.072000  56.21000 1.074000  0.5059000      1.517000  
1 1 1 1  21 28 o 56.68000 0.7620000 57.05000 1.077000  56.31000 1.078000  0.7368000      1.524000  
1 1 1 1  21 29 o 33.93000 0.6601000 33.50000 0.9316000 34.35000 0.9355000 -0.8550000     1.320000  
1 1 1 1  21 30 o 66.51000 0.8566000 66.51000 1.209000  66.51000 1.214000  0.4066000E-02  1.713000  
1 1 1 1  21 31 o 19.21000 0.9537000 20.17000 1.279000  18.25000 1.415000  1.925000       1.907000  
1 1 1 1  21 32 o 83.67000 1.036000  84.18000 1.471000  83.16000 1.459000  1.017000       2.072000  
1 1 1 1  21 33 o 22.82000 0.8451000 22.14000 1.219000  23.50000 1.171000  -1.365000      1.690000  
1 1 1 1  21 34 o 12.19000 1.946000  13.48000 2.549000  10.91000 2.942000  2.579000       3.893000  
1 1 1 1  21 35 o 12.66000 1.429000  12.63000 2.007000  12.69000 2.034000  -0.5396000E-01 2.858000  
1 1 1 1  21 36 o 42.03000 0.9950000 42.51000 1.398000  41.55000 1.416000  0.9618000      1.990000  
1 1 1 1  21 37 o 44.19000 0.7057000 44.57000 0.9929000 43.82000 1.003000  0.7466000      1.411000  
1 1 1 1  21 38 o 58.73000 0.7984000 58.43000 1.124000  59.03000 1.134000  -0.5983000     1.597000  
1 1 1 1  21 39 o 27.94000 0.7606000 27.71000 1.075000  28.16000 1.076000  -0.4445000     1.521000  
1 1 1 1  21 40 o 31.41000 0.7360000 31.14000 1.034000  31.68000 1.047000  -0.5409000     1.472000  
1 1 1 1  21 41 o 18.07000 1.092000  18.13000 1.520000  18.00000 1.568000  0.1283000      2.184000  
1 1 1 1  21 42 o 31.40000 0.7554000 31.79000 1.057000  31.01000 1.080000  0.7861000      1.511000  
1 1 1 1  21 43 o 17.88000 1.085000  16.37000 1.645000  19.38000 1.417000  -3.014000      2.171000  
1 1 1 1  21 44 o 28.45000 0.7726000 28.51000 1.089000  28.40000 1.096000  0.1079000      1.545000  
1 1 1 1  21 45 o 18.58000 1.061000  18.94000 1.459000  18.21000 1.542000  0.7336000      2.123000  
1 1 1 1  21 46 o 24.58000 1.191000  23.38000 1.734000  25.79000 1.633000  -2.408000      2.382000  
1 1 1 1  21 47 f 19.78000 1.442000  19.14000 2.083000  20.42000 1.993000  -1.284000      2.883000  
1 1 1 1  22 0  o 149.6000 2.492000  149.6000 2.492000  149.6000 2.492000  -0.000000      0.000000  
1 1 1 1  22 1  o 102.4000 0.9315000 101.8000 1.213000  103.0000 1.414000  -1.144000      1.863000  
1 1 1 1  22 2  o 98.48000 0.9587000 98.47000 1.355000  98.49000 1.356000  -0.2091000E-01 1.917000  
1 1 1 1  22 3  o 128.8000 1.163000  129.4000 1.764000  128.3000 1.515000  1.075000       2.326000  
1 1 1 1  22 4  o 179.0000 1.608000  179.3000 2.435000  178.8000 2.101000  0.5020000      3.216000  
1 1 1 1  22 5  o 91.24000 0.8010000 92.38000 1.277000  90.09000 0.9676000 2.289000       1.602000  
1 1 1 1  22 6  o 193.6000 1.661000  193.4000 2.626000  193.8000 2.035000  -0.4196000     3.322000  
1 1 1 1  22 7  o 153.8000 1.325000  155.0000 2.107000  152.7000 1.608000  2.260000       2.651000  
1 1 1 1  22 8  o 62.92000 0.6047000 63.45000 0.9226000 62.40000 0.7820000 1.058000       1.209000  
1 1 1 1  22 9  o 21.64000 0.5355000 21.61000 0.7674000 21.68000 0.7472000 -0.7598000E-01 1.071000  
1 1 1 1  22 10 o 94.20000 0.7975000 94.48000 1.132000  93.92000 1.124000  0.5631000      1.595000  
1 1 1 1  22 11 o 145.6000 1.215000  145.8000 1.721000  145.3000 1.716000  0.5550000      2.430000  
1 1 1 1  22 12 o 80.94000 1.137000  79.79000 1.965000  82.08000 1.145000  -2.293000      2.275000  
1 1 1 1  22 13 o 69.70000 1.082000  69.81000 1.245000  69.60000 1.769000  0.2106000      2.164000  
1 1 1 1  22 14 o 50.93000 0.7204000 50.87000 1.012000  51.00000 1.025000  -0.1376000     1.441000  
1 1 1 1  22 15 o 12.27000 1.420000  13.29000 1.784000  11.24000 2.211000  2.046000       2.841000  
1 1 1 1  22 16 o 81.71000 1.421000  81.58000 2.004000  81.83000 2.015000  -0.2553000     2.842000  
1 1 1 1  22 17 o 43.00000 0.9594000 42.77000 1.351000  43.24000 1.363000  -0.4753000     1.919000  
1 1 1 1  22 18 o 82.11000 1.016000  83.58000 1.457000  80.63000 1.415000  2.950000       2.031000  
1 1 1 1  22 19 o 78.24000 1.390000  77.89000 1.954000  78.58000 1.979000  -0.6846000     2.781000  
1 1 1 1  22 20 o 9.221000 1.878000  9.489000 2.587000  8.952000 2.722000  0.5370000      3.756000  
1 1 1 1  22 21 o 47.50000 0.7091000 47.86000 0.9999000 47.14000 1.006000  0.7248000      1.418000  
1 1 1 1  22 22 o 50.74000 0.7192000 50.92000 1.013000  50.56000 1.021000  0.3619000      1.438000  
1 1 1 1  22 23 o 58.16000 0.7733000 57.81000 1.086000  58.52000 1.101000  -0.7098000     1.547000  
1 1 1 1  22 24 o 20.79000 0.8387000 19.77000 1.216000  21.81000 1.156000  -2.035000      1.677000  
1 1 1 1  22 25 o 35.98000 0.6583000 35.55000 0.9227000 36.42000 0.9393000 -0.8721000     1.317000  
1 1 1 1  22 26 o 64.83000 0.8355000 65.41000 1.187000  64.25000 1.176000  1.164000       1.671000  
1 1 1 1  22 27 o 55.93000 0.9367000 55.68000 1.079000  56.18000 1.531000  -0.5031000     1.873000  
1 1 1 1  22 28 o 39.99000 0.9499000 38.77000 1.337000  41.21000 1.350000  -2.440000      1.900000  
1 1 1 1  22 29 o 45.03000 0.6898000 45.71000 0.9763000 44.35000 0.9748000 1.356000       1.380000  
1 1 1 1  22 30 o 44.67000 0.6932000 45.28000 0.9842000 44.06000 0.9764000 1.219000       1.386000  
1 1 1 1  22 31 o 24.24000 0.7795000 24.07000 1.104000  24.42000 1.101000  -0.3492000     1.559000  
1 1 1 1  22 32 o 44.06000 0.7148000 44.88000 1.004000  43.25000 1.017000  1.636000       1.430000  
1 1 1 1  22 33 o 103.0000 1.786000  102.4000 2.510000  103.5000 2.541000  -1.124000      3.571000  
1 1 1 1  22 34 o 59.09000 0.8042000 59.10000 1.136000  59.09000 1.139000  0.1320000E-01  1.608000  
1 1 1 1  22 35 o 66.66000 1.233000  66.53000 1.737000  66.80000 1.749000  -0.2627000     2.465000  
1 1 1 1  22 36 o 34.80000 0.7042000 34.77000 0.9909000 34.83000 1.001000  -0.6242000E-01 1.408000  
1 1 1 1  22 37 f 15.04000 1.226000  15.27000 1.697000  14.80000 1.769000  0.4698000      2.452000  
1 1 1 1  22 38 o 10.50000 1.707000  10.63000 2.391000  10.37000 2.437000  0.2612000      3.414000  
1 1 1 1  22 39 o 28.76000 0.7670000 28.55000 1.081000  28.97000 1.089000  -0.4213000     1.534000  
1 1 1 1  22 40 o 22.31000 0.9213000 22.53000 1.286000  22.09000 1.320000  0.4407000      1.843000  
1 1 1 1  22 41 o 22.18000 0.9177000 22.71000 1.264000  21.64000 1.330000  1.070000       1.835000  
1 1 1 1  22 42 o 48.15000 0.7422000 47.94000 1.045000  48.35000 1.054000  -0.4185000     1.484000  
1 1 1 1  22 43 o 18.83000 1.058000  18.83000 1.495000  18.82000 1.498000  0.1614000E-01  2.117000  
1 1 1 1  22 44 o 10.82000 1.767000  10.39000 2.554000  11.25000 2.443000  -0.8535000     3.534000  
1 1 1 1  22 45 o 15.26000 1.788000  15.14000 2.542000  15.38000 2.515000  -0.2411000     3.575000  
1 1 1 1  23 0  o 134.4000 2.244000  134.4000 2.244000  134.4000 2.244000  -0.000000      0.000000  
1 1 1 1  23 1  f 83.54000 0.8235000 83.86000 1.168000  83.21000 1.161000  0.6491000      1.647000  
1 1 1 1  23 2  o 84.22000 0.7757000 83.94000 1.012000  84.51000 1.176000  -0.5686000     1.551000  
1 1 1 1  23 3  o 110.8000 1.074000  111.1000 1.522000  110.6000 1.515000  0.5197000      2.147000  
1 1 1 1  23 4  o 65.51000 0.5939000 64.59000 0.9284000 66.43000 0.7407000 -1.839000      1.188000  
1 1 1 1  23 5  o 126.6000 1.093000  127.0000 1.734000  126.2000 1.333000  0.8309000      2.187000  
1 1 1 1  23 6  o 80.80000 0.7149000 80.95000 1.131000  80.64000 0.8743000 0.3167000      1.430000  
1 1 1 1  23 7  o 71.50000 0.6725000 70.69000 1.007000  72.30000 0.8922000 -1.612000      1.345000  
1 1 1 1  23 8  o 136.9000 1.179000  136.5000 1.860000  137.3000 1.448000  -0.8473000     2.357000  
1 1 1 1  23 9  f 43.58000 0.4783000 43.46000 0.7198000 43.70000 0.6302000 -0.2364000     0.9566000 
1 1 1 1  23 10 o 131.9000 1.102000  132.2000 1.563000  131.6000 1.556000  0.6000000      2.205000  
1 1 1 1  23 11 o 107.9000 1.049000  104.4000 1.436000  111.3000 1.531000  -6.937000      2.099000  
1 1 1 1  23 12 o 143.9000 1.476000  144.1000 2.414000  143.7000 1.699000  0.4133000      2.952000  
1 1 1 1  23 13 o 93.20000 1.130000  93.24000 1.596000  93.16000 1.599000  0.7892000E-01  2.260000  
1 1 1 1  23 14 o 59.36000 0.7897000 59.97000 1.121000  58.74000 1.113000  1.239000       1.579000  
1 1 1 1  23 17 o 70.90000 1.286000  71.29000 1.822000  70.51000 1.814000  0.7727000      2.571000  
1 1 1 1  23 18 o 48.16000 1.018000  49.23000 1.443000  47.09000 1.436000  2.144000       2.036000  
1 1 1 1  23 19 o 52.02000 0.7206000 51.88000 1.014000  52.15000 1.024000  -0.2741000     1.441000  
1 1 1 1  23 20 o 53.15000 0.7278000 52.80000 1.021000  53.51000 1.038000  -0.7104000     1.456000  
1 1 1 1  23 21 o 43.31000 0.6596000 43.75000 0.9313000 42.88000 0.9344000 0.8777000      1.319000  
1 1 1 1  23 22 o 19.93000 0.8019000 19.38000 1.143000  20.48000 1.125000  -1.109000      1.604000  
1 1 1 1  23 23 o 72.65000 0.9097000 73.16000 1.292000  72.13000 1.281000  1.033000       1.819000  
1 1 1 1  23 24 o 61.55000 0.8012000 61.50000 1.129000  61.60000 1.137000  -0.9879000E-01 1.602000  
1 1 1 1  23 25 o 67.46000 0.8586000 67.27000 1.209000  67.65000 1.219000  -0.3770000     1.717000  
1 1 1 1  23 26 o 59.45000 0.7890000 58.91000 1.107000  60.00000 1.125000  -1.094000      1.578000  
1 1 1 1  23 27 o 39.07000 0.6635000 39.77000 0.9375000 38.36000 0.9393000 1.406000       1.327000  
1 1 1 1  23 28 o 15.18000 1.618000  15.69000 2.237000  14.66000 2.339000  1.033000       3.236000  
1 1 1 1  23 29 o 34.14000 0.6812000 34.92000 0.9541000 33.35000 0.9724000 1.569000       1.362000  
1 1 1 1  23 30 o 15.64000 1.177000  16.92000 1.505000  14.36000 1.811000  2.561000       2.355000  
1 1 1 1  23 31 o 57.74000 1.118000  58.04000 1.583000  57.45000 1.579000  0.5931000      2.236000  
1 1 1 1  23 32 o 46.55000 1.006000  47.24000 1.426000  45.86000 1.420000  1.377000       2.013000  
1 1 1 1  23 33 o 75.07000 1.362000  75.17000 1.926000  74.96000 1.927000  0.2177000      2.725000  
1 1 1 1  23 34 o 43.95000 1.023000  43.54000 1.434000  44.35000 1.461000  -0.8146000     2.047000  
1 1 1 1  23 35 o 33.89000 0.7166000 33.95000 1.010000  33.83000 1.017000  0.1182000      1.433000  
1 1 1 1  23 36 o 49.92000 0.7409000 49.61000 1.044000  50.24000 1.052000  -0.6233000     1.482000  
1 1 1 1  23 37 o 14.54000 1.312000  13.77000 1.927000  15.31000 1.782000  -1.535000      2.625000  
1 1 1 1  23 38 o 41.77000 0.7176000 41.94000 1.009000  41.61000 1.020000  0.3238000      1.435000  
1 1 1 1  23 39 o 10.86000 1.742000  10.77000 2.466000  10.94000 2.461000  -0.1658000     3.483000  
1 1 1 1  23 40 o 23.23000 0.8814000 23.71000 1.217000  22.75000 1.275000  0.9631000      1.763000  
1 1 1 1  23 41 o 7.203000 1.838000  5.773000 2.476000  8.632000 2.716000  -2.859000      3.675000  
1 1 1 1  23 42 o 30.45000 0.7632000 30.16000 1.080000  30.74000 1.079000  -0.5831000     1.526000  
1 1 1 1  23 43 o 9.869000 1.875000  9.216000 2.718000  10.52000 2.583000  -1.305000      3.750000  
1 1 1 1  23 44 o 15.42000 1.791000  16.86000 2.320000  13.97000 2.730000  2.899000       3.583000  
1 1 1 1  24 0  o 17.85000 0.8288000 17.85000 0.8288000 17.85000 0.8288000 0.000000       0.000000  
1 1 1 1  24 1  o 101.4000 0.9885000 101.5000 1.399000  101.3000 1.397000  0.1884000      1.977000  
1 1 1 1  24 2  o 97.90000 0.9563000 98.32000 1.359000  97.49000 1.346000  0.8284000      1.913000  
1 1 1 1  24 3  o 51.29000 0.5592000 51.42000 0.7911000 51.17000 0.7906000 0.2467000      1.118000  
1 1 1 1  24 4  o 22.98000 0.5269000 23.09000 0.7317000 22.88000 0.7584000 0.2072000      1.054000  
1 1 1 1  24 5  o 57.30000 0.5402000 57.02000 0.8501000 57.57000 0.6668000 -0.5461000     1.080000  
1 1 1 1  24 6  o 81.21000 0.7205000 81.57000 1.142000  80.86000 0.8791000 0.7095000      1.441000  
1 1 1 1  24 7  o 11.07000 0.8897000 12.07000 1.300000  10.07000 1.214000  2.000000       1.779000  
1 1 1 1  24 8  o 111.6000 1.014000  111.9000 1.536000  111.3000 1.324000  0.6036000      2.028000  
1 1 1 1  24 9  o 90.10000 0.8302000 90.63000 1.261000  89.58000 1.081000  1.046000       1.660000  
1 1 1 1  24 10 o 50.54000 0.6109000 51.22000 0.9478000 49.85000 0.7711000 1.363000       1.222000  
1 1 1 1  24 11 o 88.32000 0.7550000 89.19000 1.077000  87.45000 1.058000  1.742000       1.510000  
1 1 1 1  24 12 o 57.41000 0.5281000 57.71000 0.7502000 57.10000 0.7435000 0.6185000      1.056000  
1 1 1 1  24 13 o 55.38000 0.7682000 55.77000 1.082000  54.98000 1.091000  0.7947000      1.536000  
1 1 1 1  24 14 o 111.5000 1.898000  111.3000 2.678000  111.7000 2.691000  -0.3970000     3.797000  
1 1 1 1  24 15 o 49.98000 0.8756000 49.28000 1.411000  50.68000 1.037000  -1.398000      1.751000  
1 1 1 1  24 16 o 99.61000 1.707000  99.75000 2.414000  99.47000 2.414000  0.2792000      3.414000  
1 1 1 1  24 17 o 11.32000 2.005000  9.812000 2.962000  12.82000 2.702000  -3.009000      4.009000  
1 1 1 1  24 18 o 20.29000 0.8141000 19.72000 1.161000  20.87000 1.142000  -1.146000      1.628000  
1 1 1 1  24 19 o 61.62000 1.135000  62.18000 1.609000  61.07000 1.601000  1.114000       2.270000  
1 1 1 1  24 20 o 58.97000 0.7754000 59.32000 1.097000  58.62000 1.096000  0.6997000      1.551000  
1 1 1 1  24 21 o 15.98000 0.9779000 15.59000 1.393000  16.36000 1.373000  -0.7674000     1.956000  
1 1 1 1  24 22 o 50.92000 0.7116000 50.82000 1.001000  51.02000 1.012000  -0.2002000     1.423000  
1 1 1 1  24 23 o 58.99000 0.7810000 59.81000 1.111000  58.16000 1.098000  1.655000       1.562000  
1 1 1 1  24 24 o 49.27000 0.7065000 49.67000 0.9982000 48.87000 1.000000  0.7954000      1.413000  
1 1 1 1  24 25 o 72.91000 0.9176000 72.63000 1.293000  73.18000 1.303000  -0.5490000     1.835000  
1 1 1 1  24 26 o 57.40000 0.7685000 57.44000 1.084000  57.35000 1.089000  0.8790000E-01  1.537000  
1 1 1 1  24 27 o 13.45000 1.251000  13.93000 1.687000  12.96000 1.847000  0.9777000      2.501000  
1 1 1 1  24 28 o 58.35000 0.7852000 57.61000 1.099000  59.09000 1.122000  -1.474000      1.570000  
1 1 1 1  24 29 o 60.22000 0.8070000 59.81000 1.133000  60.63000 1.149000  -0.8219000     1.614000  
1 1 1 1  24 30 o 40.32000 0.9791000 40.71000 1.378000  39.94000 1.392000  0.7675000      1.958000  
1 1 1 1  24 31 o 40.15000 0.9603000 40.15000 1.356000  40.16000 1.360000  -0.1152000E-01 1.921000  
1 1 1 1  24 32 o 30.28000 1.066000  30.43000 1.487000  30.13000 1.528000  0.3003000      2.132000  
1 1 1 1  24 33 o 9.488000 2.214000  10.89000 3.112000  8.088000 3.151000  2.800000       4.429000  
1 1 1 1  24 34 o 23.63000 1.179000  24.80000 1.593000  22.46000 1.738000  2.339000       2.358000  
1 1 1 1  24 35 o 19.66000 1.349000  20.44000 1.853000  18.87000 1.963000  1.565000       2.699000  
1 1 1 1  24 36 o 22.76000 0.9201000 22.42000 1.309000  23.10000 1.293000  -0.6850000     1.840000  
1 1 1 1  24 37 o 13.46000 1.474000  13.81000 2.015000  13.11000 2.152000  0.7006000      2.948000  
1 1 1 1  24 38 o 20.36000 0.9740000 20.10000 1.378000  20.61000 1.377000  -0.5119000     1.948000  
1 1 1 1  24 39 o 20.79000 0.9828000 21.43000 1.354000  20.15000 1.425000  1.279000       1.966000  
1 1 1 1  24 40 o 18.42000 1.108000  18.97000 1.524000  17.86000 1.608000  1.113000       2.216000  
1 1 1 1  24 41 o 7.587000 1.939000  7.050000 2.713000  8.124000 2.772000  -1.074000      3.879000  
1 1 1 1  24 42 o 16.52000 1.681000  17.64000 2.210000  15.40000 2.535000  2.237000       3.363000  
1 1 1 1  24 43 o 8.839000 2.287000  9.119000 3.237000  8.559000 3.233000  0.5599000      4.575000  
1 1 1 1  25 0  o 90.76000 1.096000  90.76000 1.096000  90.76000 1.096000  0.000000       0.000000  
1 1 1 1  25 1  o 88.73000 0.7586000 88.57000 1.071000  88.89000 1.075000  -0.3263000     1.517000  
1 1 1 1  25 2  o 83.21000 0.9256000 82.63000 1.427000  83.79000 1.180000  -1.162000      1.851000  
1 1 1 1  25 3  o 65.77000 0.7674000 63.07000 0.9290000 68.46000 1.222000  -5.388000      1.535000  
1 1 1 1  25 4  o 37.07000 0.5472000 37.94000 0.7104000 36.21000 0.8326000 1.739000       1.094000  
1 1 1 1  25 5  o 26.40000 0.4966000 25.75000 0.7589000 27.05000 0.6408000 -1.296000      0.9933000 
1 1 1 1  25 6  o 51.81000 0.5165000 51.99000 0.8153000 51.63000 0.6342000 0.3619000      1.033000  
1 1 1 1  25 7  o 17.93000 0.6906000 20.52000 0.8819000 15.34000 1.063000  5.180000       1.381000  
1 1 1 1  25 8  o 22.91000 0.5259000 22.05000 0.8037000 23.76000 0.6785000 -1.703000      1.052000  
1 1 1 1  25 9  o 42.00000 0.4461000 41.89000 0.6299000 42.11000 0.6318000 -0.2183000     0.8922000 
1 1 1 1  25 10 o 66.55000 0.5869000 66.68000 0.8313000 66.41000 0.8287000 0.2705000      1.174000  
1 1 1 1  25 11 o 20.22000 0.4628000 20.16000 0.6666000 20.27000 0.6422000 -0.1058000     0.9256000 
1 1 1 1  25 12 o 50.53000 0.5173000 50.44000 0.7858000 50.63000 0.6730000 -0.1890000     1.035000  
1 1 1 1  25 13 o 46.98000 0.9513000 46.23000 1.333000  47.73000 1.358000  -1.495000      1.903000  
1 1 1 1  25 14 o 60.66000 0.7923000 60.44000 1.116000  60.88000 1.125000  -0.4358000     1.585000  
1 1 1 1  25 15 o 85.42000 1.483000  85.45000 2.094000  85.39000 2.100000  0.5373000E-01  2.965000  
1 1 1 1  25 16 o 57.10000 1.084000  57.41000 1.530000  56.78000 1.536000  0.6380000      2.167000  
1 1 1 1  25 17 o 57.50000 0.7641000 57.00000 1.069000  58.00000 1.092000  -0.9981000     1.528000  
1 1 1 1  25 18 o 18.36000 0.8809000 16.84000 1.301000  19.87000 1.188000  -3.032000      1.762000  
1 1 1 1  25 19 o 56.57000 0.7550000 56.16000 1.059000  56.97000 1.076000  -0.8070000     1.510000  
1 1 1 1  25 20 o 45.37000 0.6744000 45.93000 0.9522000 44.81000 0.9554000 1.119000       1.349000  
1 1 1 1  25 21 o 65.15000 0.8391000 65.69000 1.191000  64.62000 1.183000  1.067000       1.678000  
1 1 1 1  25 22 o 32.64000 0.9561000 32.65000 1.334000  32.62000 1.370000  0.3535000E-01  1.912000  
1 1 1 1  25 23 o 70.75000 1.278000  70.23000 1.793000  71.26000 1.820000  -1.031000      2.555000  
1 1 1 1  25 24 o 31.97000 0.6700000 32.46000 0.9292000 31.49000 0.9657000 0.9700000      1.340000  
1 1 1 1  25 25 o 56.50000 0.7637000 56.83000 1.080000  56.16000 1.080000  0.6730000      1.527000  
1 1 1 1  25 26 o 46.30000 0.6932000 46.28000 0.9745000 46.31000 0.9860000 -0.2533000E-01 1.386000  
1 1 1 1  25 27 o 21.62000 0.8224000 21.67000 1.147000  21.57000 1.179000  0.1028000      1.645000  
1 1 1 1  25 28 o 36.90000 0.6756000 37.25000 0.9463000 36.54000 0.9645000 0.7147000      1.351000  
1 1 1 1  25 29 o 66.75000 1.230000  66.32000 1.726000  67.17000 1.754000  -0.8516000     2.460000  
1 1 1 1  25 30 o 36.18000 0.7045000 35.76000 0.9917000 36.61000 1.001000  -0.8519000     1.409000  
1 1 1 1  25 31 o 31.36000 1.043000  32.19000 1.446000  30.53000 1.503000  1.661000       2.086000  
1 1 1 1  25 32 o 15.37000 1.250000  16.36000 1.621000  14.38000 1.904000  1.976000       2.501000  
1 1 1 1  25 33 o 10.78000 1.711000  10.96000 2.376000  10.60000 2.464000  0.3560000      3.423000  
1 1 1 1  25 34 o 29.45000 0.7569000 29.93000 1.054000  28.96000 1.086000  0.9719000      1.514000  
1 1 1 1  25 35 o 16.77000 1.155000  17.23000 1.557000  16.30000 1.706000  0.9307000      2.310000  
1 1 1 1  25 36 o 6.154000 1.805000  6.712000 2.645000  5.595000 2.456000  1.117000       3.610000  
1 1 1 1  25 37 o 8.061000 1.914000  9.127000 2.711000  6.994000 2.703000  2.134000       3.828000  
1 1 1 1  25 38 o 28.77000 1.066000  29.14000 1.502000  28.41000 1.511000  0.7277000      2.131000  
1 1 1 1  25 39 o 24.55000 0.8689000 24.78000 1.222000  24.32000 1.235000  0.4638000      1.738000  
1 1 1 1  25 40 o 7.693000 1.919000  6.271000 2.627000  9.116000 2.799000  -2.845000      3.839000  
1 1 1 1  25 41 o 27.85000 1.141000  28.78000 1.586000  26.92000 1.640000  1.860000       2.281000  
1 1 1 1  25 42 o 9.746000 2.291000  10.72000 3.252000  8.773000 3.227000  1.946000       4.582000  
1 1 1 1  26 0  o 34.10000 0.5988000 34.10000 0.5988000 34.10000 0.5988000 0.000000       0.000000  
1 1 1 1  26 1  o 70.60000 0.6179000 71.75000 0.8859000 69.46000 0.8618000 2.291000       1.236000  
1 1 1 1  26 2  o 29.99000 0.4583000 30.57000 0.6875000 29.41000 0.6062000 1.159000       0.9166000 
1 1 1 1  26 3  o 76.27000 0.8546000 76.67000 1.328000  75.88000 1.076000  0.7843000      1.709000  
1 1 1 1  26 4  o 23.55000 0.4816000 23.37000 0.7170000 23.72000 0.6432000 -0.3493000     0.9632000 
1 1 1 1  26 5  o 58.58000 0.6118000 58.80000 0.8670000 58.35000 0.8633000 0.4485000      1.224000  
1 1 1 1  26 6  f 28.94000 0.4315000 29.56000 0.6739000 28.31000 0.5392000 1.251000       0.8630000 
1 1 1 1  26 7  o 10.53000 0.9087000 10.04000 1.413000  11.02000 1.143000  -0.9782000     1.817000  
1 1 1 1  26 8  o 103.3000 0.9436000 103.5000 1.429000  103.2000 1.233000  0.3256000      1.887000  
1 1 1 1  26 9  o 72.83000 0.6326000 72.45000 0.8901000 73.21000 0.8990000 -0.7606000     1.265000  
1 1 1 1  26 10 o 60.46000 0.5407000 60.53000 0.7660000 60.40000 0.7635000 0.1259000      1.081000  
1 1 1 1  26 11 o 18.90000 0.4719000 18.14000 0.6932000 19.66000 0.6406000 -1.526000      0.9439000 
1 1 1 1  26 12 o 78.96000 0.8732000 78.58000 1.349000  79.35000 1.109000  -0.7636000     1.746000  
1 1 1 1  26 13 o 35.51000 0.6395000 35.53000 0.8946000 35.49000 0.9142000 0.4506000E-01  1.279000  
1 1 1 1  26 14 o 32.70000 0.9387000 33.75000 1.297000  31.64000 1.357000  2.111000       1.877000  
1 1 1 1  26 15 o 59.08000 1.105000  59.04000 1.555000  59.13000 1.570000  -0.8175000E-01 2.210000  
1 1 1 1  26 16 o 35.96000 0.6378000 36.24000 0.8920000 35.69000 0.9119000 0.5533000      1.276000  
1 1 1 1  26 17 o 39.07000 0.6478000 39.44000 0.9079000 38.71000 0.9242000 0.7352000      1.296000  
1 1 1 1  26 18 o 38.73000 0.6437000 38.30000 0.9018000 39.16000 0.9188000 -0.8564000     1.287000  
1 1 1 1  26 19 o 44.57000 0.6675000 44.74000 0.9391000 44.40000 0.9489000 0.3407000      1.335000  
1 1 1 1  26 20 o 20.61000 0.8069000 21.20000 1.099000  20.01000 1.182000  1.187000       1.614000  
1 1 1 1  26 21 o 11.07000 1.437000  12.13000 1.806000  10.01000 2.236000  2.120000       2.874000  
1 1 1 1  26 22 o 55.60000 0.7552000 55.94000 1.066000  55.25000 1.070000  0.6910000      1.510000  
1 1 1 1  26 23 o 42.95000 0.6757000 43.10000 0.9511000 42.81000 0.9601000 0.2884000      1.351000  
1 1 1 1  26 24 o 62.91000 0.8213000 63.45000 1.165000  62.37000 1.158000  1.081000       1.643000  
1 1 1 1  26 25 o 20.32000 0.8620000 20.63000 1.184000  20.01000 1.253000  0.6212000      1.724000  
1 1 1 1  26 26 o 17.00000 1.539000  17.01000 2.126000  16.99000 2.226000  0.2515000E-01  3.078000  
1 1 1 1  26 27 o 25.26000 1.022000  26.55000 1.077000  23.98000 1.737000  2.579000       2.044000  
1 1 1 1  26 28 o 27.55000 1.016000  28.65000 1.394000  26.46000 1.477000  2.189000       2.031000  
1 1 1 1  26 29 o 39.69000 0.6966000 39.93000 0.9751000 39.44000 0.9952000 0.4871000      1.393000  
1 1 1 1  26 30 o 11.25000 2.159000  11.52000 2.943000  10.98000 3.159000  0.5349000      4.317000  
1 1 1 1  26 31 o 19.68000 0.9602000 19.31000 1.353000  20.05000 1.363000  -0.7399000     1.920000  
1 1 1 1  26 32 f 24.70000 0.8325000 23.73000 1.202000  25.68000 1.153000  -1.955000      1.665000  
1 1 1 1  26 33 o 31.84000 0.7464000 31.93000 1.043000  31.75000 1.069000  0.1790000      1.493000  
1 1 1 1  26 34 o 5.761000 1.752000  6.276000 2.583000  5.246000 2.367000  1.030000       3.504000  
1 1 1 1  26 35 o 29.78000 0.7731000 30.06000 1.084000  29.49000 1.103000  0.5688000      1.546000  
1 1 1 1  26 36 o 17.85000 1.136000  17.75000 1.595000  17.96000 1.619000  -0.2094000     2.273000  
1 1 1 1  26 37 f 35.34000 0.7500000 35.35000 1.054000  35.34000 1.067000  0.1008000E-01  1.500000  
1 1 1 1  26 38 o 7.404000 1.924000  6.578000 2.662000  8.230000 2.780000  -1.652000      3.849000  
1 1 1 1  26 39 o 7.258000 1.918000  7.616000 2.730000  6.899000 2.696000  0.7168000      3.836000  
1 1 1 1  26 40 o 18.70000 1.506000  17.83000 2.239000  19.56000 2.013000  -1.733000      3.011000  
1 1 1 1  26 41 o 19.30000 1.533000  20.58000 2.028000  18.01000 2.299000  2.574000       3.065000  
1 1 1 1  27 0  o 11.62000 1.102000  11.62000 1.102000  11.62000 1.102000  0.000000       0.000000  
1 1 1 1  27 1  o 67.70000 0.6410000 67.88000 0.9704000 67.53000 0.8376000 0.3446000      1.282000  
1 1 1 1  27 2  o 54.41000 0.5200000 54.15000 0.8151000 54.67000 0.6458000 -0.5143000     1.040000  
1 1 1 1  27 3  o 29.61000 0.5041000 30.05000 0.8482000 29.16000 0.5451000 0.8894000      1.008000  
1 1 1 1  27 4  f 75.61000 0.8032000 75.59000 1.311000  75.63000 0.9285000 -0.4385000E-01 1.606000  
1 1 1 1  27 5  o 11.28000 0.9256000 9.346000 1.513000  13.21000 1.066000  -3.860000      1.851000  
1 1 1 1  27 6  o 61.88000 0.5963000 61.63000 0.9005000 62.13000 0.7820000 -0.4968000     1.193000  
1 1 1 1  27 7  o 26.10000 0.4656000 25.70000 0.7073000 26.50000 0.6056000 -0.8010000     0.9312000 
1 1 1 1  27 8  o 115.3000 0.9719000 117.4000 1.398000  113.2000 1.350000  4.188000       1.944000  
1 1 1 1  27 9  o 37.06000 0.4514000 37.52000 0.6838000 36.60000 0.5894000 0.9181000      0.9028000 
1 1 1 1  27 10 o 99.51000 0.9127000 101.2000 1.399000  97.84000 1.173000  3.358000       1.825000  
1 1 1 1  27 11 o 19.16000 0.5004000 18.12000 0.7475000 20.20000 0.6655000 -2.074000      1.001000  
1 1 1 1  27 12 o 62.74000 0.6462000 62.56000 0.9111000 62.92000 0.9167000 -0.3620000     1.292000  
1 1 1 1  27 13 f 52.60000 1.033000  52.67000 1.457000  52.53000 1.464000  0.1434000      2.066000  
1 1 1 1  27 14 o 57.50000 0.7641000 57.32000 1.074000  57.67000 1.087000  -0.3569000     1.528000  
1 1 1 1  27 15 o 17.94000 0.8781000 17.82000 1.221000  18.06000 1.263000  -0.2411000     1.756000  
1 1 1 1  27 16 o 62.42000 0.8076000 62.51000 1.140000  62.33000 1.144000  0.1807000      1.615000  
1 1 1 1  27 17 o 32.60000 0.6562000 33.16000 0.9184000 32.04000 0.9376000 1.113000       1.312000  
1 1 1 1  27 18 f 34.58000 0.6475000 34.42000 0.9074000 34.74000 0.9240000 -0.3136000     1.295000  
1 1 1 1  27 19 o 59.72000 0.7871000 59.54000 1.107000  59.90000 1.119000  -0.3635000     1.574000  
1 1 1 1  27 20 o 33.30000 0.6552000 32.94000 0.9171000 33.66000 0.9361000 -0.7212000     1.310000  
1 1 1 1  27 21 o 55.62000 0.7546000 55.94000 1.066000  55.29000 1.068000  0.6488000      1.509000  
1 1 1 1  27 22 o 29.66000 0.6814000 30.03000 0.9548000 29.29000 0.9725000 0.7359000      1.363000  
1 1 1 1  27 23 o 22.45000 0.7957000 22.05000 1.115000  22.85000 1.136000  -0.8022000     1.591000  
1 1 1 1  27 24 o 20.52000 0.8553000 20.63000 1.184000  20.40000 1.235000  0.2268000      1.711000  
1 1 1 1  27 25 o 40.13000 0.6826000 40.35000 0.9582000 39.92000 0.9725000 0.4301000      1.365000  
1 1 1 1  27 26 o 46.88000 0.7137000 46.66000 1.000000  47.09000 1.019000  -0.4385000     1.427000  
1 1 1 1  27 27 o 58.33000 1.110000  58.88000 1.574000  57.79000 1.566000  1.092000       2.220000  
1 1 1 1  27 28 o 19.10000 0.9656000 19.63000 1.319000  18.56000 1.411000  1.075000       1.931000  
1 1 1 1  27 29 o 16.20000 1.738000  15.00000 2.632000  17.40000 2.271000  -2.395000      3.477000  
1 1 1 1  27 30 o 34.88000 1.051000  34.37000 1.486000  35.38000 1.486000  -1.007000      2.101000  
1 1 1 1  27 31 o 9.527000 1.863000  10.96000 2.492000  8.090000 2.769000  2.874000       3.725000  
1 1 1 1  27 32 o 22.11000 0.9199000 21.81000 1.309000  22.41000 1.292000  -0.6066000     1.840000  
1 1 1 1  27 33 o 6.083000 1.792000  6.529000 2.607000  5.637000 2.459000  0.8924000      3.584000  
1 1 1 1  27 34 o 22.27000 0.9369000 22.77000 1.303000  21.77000 1.347000  0.9951000      1.874000  
1 1 1 1  27 35 o 38.16000 0.7378000 38.39000 1.041000  37.94000 1.046000  0.4459000      1.476000  
1 1 1 1  27 36 o 8.837000 1.943000  9.962000 2.702000  7.712000 2.793000  2.249000       3.886000  
1 1 1 1  27 37 o 14.92000 1.339000  15.04000 1.882000  14.80000 1.905000  0.2400000      2.678000  
1 1 1 1  27 38 o 16.88000 1.258000  16.60000 1.789000  17.16000 1.768000  -0.5597000     2.516000  
1 1 1 1  27 39 o 26.71000 1.181000  26.95000 1.661000  26.48000 1.679000  0.4635000      2.361000  
1 1 1 1  27 40 o 8.678000 2.249000  10.33000 3.326000  7.025000 3.027000  3.306000       4.498000  
1 1 1 1  28 0  o 60.94000 0.8953000 60.94000 0.8953000 60.94000 0.8953000 0.000000       0.000000  
1 1 1 1  28 1  o 93.77000 0.8608000 94.04000 1.304000  93.50000 1.124000  0.5392000      1.722000  
1 1 1 1  28 2  o 36.81000 0.4398000 36.45000 0.6859000 37.17000 0.5507000 -0.7188000     0.8796000 
1 1 1 1  28 3  o 83.89000 0.7421000 83.60000 1.169000  84.18000 0.9139000 -0.5760000     1.484000  
1 1 1 1  28 4  o 17.18000 0.7355000 16.72000 1.208000  17.64000 0.8394000 -0.9296000     1.471000  
1 1 1 1  28 5  o 38.64000 0.5039000 39.27000 0.6882000 38.01000 0.7361000 1.259000       1.008000  
1 1 1 1  28 6  o 74.70000 0.7482000 74.48000 1.055000  74.92000 1.061000  -0.4404000     1.496000  
1 1 1 1  28 7  o 65.36000 0.6688000 64.63000 0.9378000 66.09000 0.9539000 -1.459000      1.338000  
1 1 1 1  28 8  o 92.96000 0.8561000 92.53000 1.116000  93.39000 1.298000  -0.8630000     1.712000  
1 1 1 1  28 9  o 13.87000 0.6256000 13.71000 0.9188000 14.03000 0.8492000 -0.3264000     1.251000  
1 1 1 1  28 10 o 37.84000 0.5619000 38.18000 0.8053000 37.50000 0.7839000 0.6702000      1.124000  
1 1 1 1  28 11 o 16.84000 0.7890000 16.76000 1.272000  16.93000 0.9338000 -0.1707000     1.578000  
1 1 1 1  28 12 o 13.16000 1.792000  13.61000 2.430000  12.71000 2.634000  0.9003000      3.583000  
1 1 1 1  28 13 f 36.37000 0.6385000 36.16000 0.8952000 36.57000 0.9107000 -0.4064000     1.277000  
1 1 1 1  28 14 o 29.54000 0.6577000 29.84000 0.9182000 29.23000 0.9420000 0.6056000      1.315000  
1 1 1 1  28 15 o 16.65000 0.9621000 17.82000 1.265000  15.47000 1.450000  2.349000       1.924000  
1 1 1 1  28 16 f 64.18000 0.8306000 64.13000 1.171000  64.23000 1.179000  -0.9769000E-01 1.661000  
1 1 1 1  28 17 o 48.93000 0.7051000 48.84000 0.9915000 49.03000 1.003000  -0.1918000     1.410000  
1 1 1 1  28 18 o 32.60000 0.6647000 32.72000 0.9327000 32.47000 0.9473000 0.2471000      1.329000  
1 1 1 1  28 19 o 55.15000 0.7516000 55.20000 1.060000  55.09000 1.066000  0.1096000      1.503000  
1 1 1 1  28 20 o 47.31000 0.7022000 47.08000 0.9865000 47.53000 0.9996000 -0.4486000     1.404000  
1 1 1 1  28 21 o 74.26000 0.9366000 74.94000 1.332000  73.57000 1.317000  1.368000       1.873000  
1 1 1 1  28 22 o 26.55000 0.7354000 25.83000 1.043000  27.27000 1.037000  -1.439000      1.471000  
1 1 1 1  28 23 o 22.19000 0.8181000 22.19000 1.148000  22.19000 1.166000  -0.1837000E-02 1.636000  
1 1 1 1  28 24 o 48.36000 0.7197000 48.56000 1.016000  48.15000 1.020000  0.4087000      1.439000  
1 1 1 1  28 25 o 47.53000 0.9912000 47.91000 1.400000  47.15000 1.404000  0.7634000      1.982000  
1 1 1 1  28 26 o 8.074000 2.118000  8.271000 3.001000  7.877000 2.989000  0.3934000      4.235000  
1 1 1 1  28 27 o 15.21000 1.857000  15.54000 2.569000  14.87000 2.681000  0.6656000      3.713000  
1 1 1 1  28 28 o 43.95000 1.040000  44.49000 1.469000  43.40000 1.472000  1.093000       2.079000  
1 1 1 1  28 29 o 6.295000 1.800000  6.580000 2.576000  6.010000 2.515000  0.5702000      3.600000  
1 1 1 1  28 30 o 19.73000 0.9650000 19.96000 1.319000  19.51000 1.409000  0.4477000      1.930000  
1 1 1 1  28 31 o 15.29000 1.215000  15.58000 1.674000  15.01000 1.761000  0.5740000      2.430000  
1 1 1 1  28 32 o 31.10000 0.7423000 31.54000 1.042000  30.66000 1.057000  0.8838000      1.485000  
1 1 1 1  28 33 o 7.812000 1.882000  6.614000 2.625000  9.010000 2.698000  -2.396000      3.764000  
1 1 1 1  28 34 o 12.79000 2.245000  12.90000 3.115000  12.68000 3.233000  0.2198000      4.490000  
1 1 1 1  28 35 o 12.21000 2.066000  10.46000 2.683000  13.97000 3.142000  -3.502000      4.132000  
1 1 1 1  28 36 o 30.18000 0.8152000 29.68000 1.149000  30.67000 1.157000  -0.9913000     1.630000  
1 1 1 1  28 37 o 30.55000 0.8040000 30.74000 1.121000  30.36000 1.153000  0.3792000      1.608000  
1 1 1 1  28 38 o 7.561000 2.225000  7.761000 3.172000  7.362000 3.122000  0.3983000      4.451000  
1 1 1 1  29 0  f 21.70000 0.7797000 21.70000 0.7797000 21.70000 0.7797000 0.000000       0.000000  
1 1 1 1  29 1  o 39.33000 0.4501000 39.18000 0.7029000 39.48000 0.5625000 -0.2966000     0.9003000 
1 1 1 1  29 2  o 36.01000 0.4406000 36.15000 0.6871000 35.87000 0.5517000 0.2782000      0.8812000 
1 1 1 1  29 3  o 63.86000 0.5882000 63.37000 0.9233000 64.35000 0.7290000 -0.9814000     1.176000  
1 1 1 1  29 4  o 24.34000 0.4498000 24.78000 0.6942000 23.90000 0.5723000 0.8783000      0.8997000 
1 1 1 1  29 5  o 52.96000 0.6565000 54.48000 1.023000  51.44000 0.8233000 3.036000       1.313000  
1 1 1 1  29 6  o 23.19000 0.5053000 23.23000 0.7244000 23.15000 0.7048000 0.7835000E-01  1.011000  
1 1 1 1  29 7  o 30.55000 0.4720000 30.29000 0.6788000 30.81000 0.6561000 -0.5205000     0.9440000 
1 1 1 1  29 8  o 23.00000 0.4758000 22.38000 0.6541000 23.61000 0.6912000 -1.230000      0.9516000 
1 1 1 1  29 9  o 48.25000 0.6418000 48.06000 0.9096000 48.44000 0.9056000 -0.3849000     1.284000  
1 1 1 1  29 10 o 50.09000 0.5546000 50.05000 0.7873000 50.12000 0.7814000 -0.7061000E-01 1.109000  
1 1 1 1  29 11 o 19.52000 0.6313000 19.49000 1.029000  19.56000 0.7323000 -0.7226000E-01 1.263000  
1 1 1 1  29 12 o 50.96000 0.6061000 51.18000 1.005000  50.73000 0.6772000 0.4471000      1.212000  
1 1 1 1  29 13 o 39.33000 0.6559000 39.57000 0.9270000 39.10000 0.9283000 0.4663000      1.312000  
1 1 1 1  29 14 o 39.54000 0.6615000 39.67000 0.9321000 39.41000 0.9390000 0.2684000      1.323000  
1 1 1 1  29 15 o 48.90000 0.7040000 48.88000 0.9913000 48.93000 0.9997000 -0.5281000E-01 1.408000  
1 1 1 1  29 16 o 20.29000 0.8276000 20.90000 1.137000  19.69000 1.203000  1.204000       1.655000  
1 1 1 1  29 17 o 15.34000 1.056000  15.89000 1.427000  14.80000 1.556000  1.086000       2.111000  
1 1 1 1  29 18 o 42.86000 0.6760000 42.51000 0.9490000 43.20000 0.9630000 -0.6837000     1.352000  
1 1 1 1  29 19 o 17.43000 1.000000  16.59000 1.460000  18.28000 1.368000  -1.682000      2.001000  
1 1 1 1  29 20 o 5.720000 1.695000  5.599000 2.368000  5.840000 2.426000  -0.2410000     3.391000  
1 1 1 1  29 21 o 42.26000 0.6937000 42.40000 0.9783000 42.13000 0.9838000 0.2778000      1.387000  
1 1 1 1  29 22 o 42.35000 0.6955000 42.70000 0.9801000 42.00000 0.9871000 0.7046000      1.391000  
1 1 1 1  29 23 o 60.13000 0.8125000 59.94000 1.145000  60.32000 1.154000  -0.3832000     1.625000  
1 1 1 1  29 24 o 24.11000 1.076000  23.66000 1.514000  24.56000 1.529000  -0.9015000     2.152000  
1 1 1 1  29 25 o 18.81000 1.327000  18.71000 1.846000  18.92000 1.905000  -0.2099000     2.653000  
1 1 1 1  29 26 o 12.62000 2.195000  12.42000 3.098000  12.82000 3.109000  -0.3959000     4.390000  
1 1 1 1  29 27 o 34.72000 0.9189000 35.82000 1.019000  33.62000 1.530000  2.200000       1.838000  
1 1 1 1  29 28 o 37.13000 0.7199000 37.50000 1.011000  36.76000 1.025000  0.7393000      1.440000  
1 1 1 1  29 29 o 18.88000 1.030000  17.82000 1.511000  19.94000 1.401000  -2.119000      2.060000  
1 1 1 1  29 30 o 27.94000 0.7766000 27.57000 1.096000  28.30000 1.101000  -0.7356000     1.553000  
1 1 1 1  29 31 o 7.012000 1.858000  6.648000 2.596000  7.376000 2.658000  -0.7282000     3.715000  
1 1 1 1  29 32 o 18.47000 1.048000  19.00000 1.424000  17.94000 1.539000  1.063000       2.097000  
1 1 1 1  29 33 o 25.62000 0.8422000 26.39000 1.148000  24.86000 1.233000  1.540000       1.684000  
1 1 1 1  29 34 o 12.55000 1.630000  10.67000 2.601000  14.42000 1.964000  -3.750000      3.259000  
1 1 1 1  29 35 o 19.82000 1.094000  20.16000 1.502000  19.47000 1.591000  0.6875000      2.188000  
1 1 1 1  29 36 o 11.15000 2.231000  13.74000 3.003000  8.556000 3.300000  5.189000       4.462000  
1 1 1 1  29 37 o 19.76000 1.617000  17.44000 2.517000  22.07000 2.032000  -4.632000      3.235000  
1 1 1 1  30 0  o 22.46000 0.7205000 22.46000 0.7205000 22.46000 0.7205000 0.000000       0.000000  
1 1 1 1  30 1  o 62.13000 0.6060000 62.00000 0.9106000 62.26000 0.8000000 -0.2605000     1.212000  
1 1 1 1  30 2  o 21.65000 0.5130000 21.88000 0.7888000 21.43000 0.6561000 0.4487000      1.026000  
1 1 1 1  30 3  o 38.60000 0.4464000 38.80000 0.6968000 38.41000 0.5583000 0.3871000      0.8929000 
1 1 1 1  30 4  f 17.84000 0.5586000 18.24000 0.8571000 17.45000 0.7165000 0.7932000      1.117000  
1 1 1 1  30 5  o 11.76000 1.130000  11.63000 1.740000  11.89000 1.442000  -0.2621000     2.260000  
1 1 1 1  30 6  o 26.86000 0.5312000 26.38000 0.7066000 27.34000 0.7933000 -0.9626000     1.062000  
1 1 1 1  30 7  o 59.56000 0.6268000 60.06000 0.8921000 59.06000 0.8807000 0.9981000      1.254000  
1 1 1 1  30 8  o 25.74000 0.5657000 26.23000 0.8127000 25.25000 0.7872000 0.9747000      1.131000  
1 1 1 1  30 9  o 27.04000 0.4992000 27.10000 0.7200000 26.98000 0.6917000 0.1282000      0.9984000 
1 1 1 1  30 10 o 50.56000 0.6861000 50.88000 0.9803000 50.25000 0.9602000 0.6272000      1.372000  
1 1 1 1  30 11 o 40.36000 0.5880000 40.38000 0.7169000 40.34000 0.9323000 0.3773000E-01  1.176000  
1 1 1 1  30 12 o 23.46000 0.4988000 23.57000 0.7121000 23.36000 0.6987000 0.2066000      0.9976000 
1 1 1 1  30 13 o 40.09000 0.6636000 40.59000 0.9387000 39.60000 0.9384000 0.9953000      1.327000  
1 1 1 1  30 14 o 29.40000 0.6865000 29.67000 0.9630000 29.12000 0.9785000 0.5553000      1.373000  
1 1 1 1  30 15 o 9.178000 1.675000  9.166000 2.357000  9.190000 2.380000  -0.2441000E-01 3.350000  
1 1 1 1  30 16 o 18.86000 0.8814000 18.52000 1.259000  19.20000 1.234000  -0.6771000     1.763000  
1 1 1 1  30 17 o 6.935000 1.735000  6.035000 2.405000  7.835000 2.500000  -1.800000      3.470000  
1 1 1 1  30 18 o 15.14000 1.135000  15.85000 1.533000  14.44000 1.674000  1.410000       2.270000  
1 1 1 1  30 19 o 25.34000 0.7652000 25.59000 1.080000  25.09000 1.084000  0.4959000      1.530000  
1 1 1 1  30 20 o 47.10000 0.7176000 46.73000 1.007000  47.48000 1.023000  -0.7449000     1.435000  
1 1 1 1  30 21 o 21.65000 0.8828000 22.78000 1.195000  20.53000 1.300000  2.249000       1.766000  
1 1 1 1  30 22 o 10.34000 1.746000  10.47000 2.448000  10.20000 2.489000  0.2783000      3.491000  
1 1 1 1  30 23 o 28.59000 1.010000  28.91000 1.409000  28.26000 1.447000  0.6450000      2.020000  
1 1 1 1  30 24 o 14.31000 1.332000  15.46000 1.709000  13.17000 2.044000  2.290000       2.664000  
1 1 1 1  30 25 o 33.62000 1.067000  33.46000 1.502000  33.78000 1.515000  -0.3186000     2.134000  
1 1 1 1  30 26 o 12.04000 1.552000  12.46000 2.113000  11.62000 2.274000  0.8395000      3.104000  
1 1 1 1  30 27 o 17.76000 1.082000  18.22000 1.479000  17.31000 1.580000  0.9088000      2.164000  
1 1 1 1  30 28 f 21.51000 0.9299000 21.52000 1.305000  21.49000 1.325000  0.3393000E-01  1.860000  
1 1 1 1  30 29 o 34.26000 0.7215000 33.89000 1.017000  34.62000 1.024000  -0.7226000     1.443000  
1 1 1 1  30 30 o 27.78000 0.7864000 28.02000 1.089000  27.54000 1.134000  0.4766000      1.573000  
1 1 1 1  30 31 o 29.79000 0.7723000 29.53000 1.090000  30.06000 1.094000  -0.5301000     1.545000  
1 1 1 1  30 32 o 11.32000 1.725000  11.51000 2.382000  11.13000 2.497000  0.3814000      3.451000  
1 1 1 1  30 33 o 27.77000 0.8312000 28.12000 1.163000  27.41000 1.188000  0.7094000      1.662000  
1 1 1 1  30 34 o 45.39000 0.7657000 45.60000 1.082000  45.17000 1.084000  0.4373000      1.531000  
1 1 1 1  30 35 o 32.83000 1.086000  33.63000 1.526000  32.04000 1.545000  1.595000       2.172000  
1 1 1 1  30 36 o 10.77000 2.117000  14.52000 2.946000  7.018000 3.042000  7.504000       4.235000  
1 1 1 1  31 0  o 31.34000 0.6334000 31.34000 0.6334000 31.34000 0.6334000 0.000000       0.000000  
1 1 1 1  31 1  o 58.77000 0.5473000 58.67000 0.7758000 58.86000 0.7722000 -0.1950000     1.095000  
1 1 1 1  31 2  o 35.48000 0.4641000 35.57000 0.6920000 35.40000 0.6186000 0.1691000      0.9282000 
1 1 1 1  31 3  o 23.51000 0.4812000 23.85000 0.7428000 23.17000 0.6120000 0.6790000      0.9625000 
1 1 1 1  31 4  f 37.15000 0.4964000 37.46000 0.7084000 36.83000 0.6956000 0.6290000      0.9928000 
1 1 1 1  31 5  o 37.13000 0.4934000 37.27000 0.7056000 36.99000 0.6897000 0.2811000      0.9867000 
1 1 1 1  31 6  o 10.73000 1.162000  11.73000 1.541000  9.727000 1.741000  1.999000       2.325000  
1 1 1 1  31 7  o 37.58000 0.5809000 37.52000 0.8306000 37.65000 0.8122000 -0.1334000     1.162000  
1 1 1 1  31 8  o 59.81000 0.6320000 60.08000 0.9008000 59.54000 0.8867000 0.5379000      1.264000  
1 1 1 1  31 9  o 51.29000 0.6930000 51.00000 0.9814000 51.57000 0.9787000 -0.5720000     1.386000  
1 1 1 1  31 10 o 27.41000 0.5943000 28.43000 0.9615000 26.39000 0.6987000 2.043000       1.189000  
1 1 1 1  31 11 o 21.21000 0.7991000 20.95000 1.144000  21.46000 1.116000  -0.5041000     1.598000  
1 1 1 1  31 12 f 32.36000 0.6708000 32.64000 0.9502000 32.08000 0.9471000 0.5652000      1.342000  
1 1 1 1  31 13 o 44.43000 0.6852000 45.06000 0.9730000 43.80000 0.9650000 1.267000       1.370000  
1 1 1 1  31 14 o 51.09000 0.7268000 51.00000 1.026000  51.18000 1.030000  -0.1774000     1.454000  
1 1 1 1  31 15 o 20.14000 0.8790000 21.49000 1.168000  18.80000 1.314000  2.692000       1.758000  
1 1 1 1  31 16 o 13.77000 1.285000  12.02000 2.022000  15.52000 1.588000  -3.499000      2.570000  
1 1 1 1  31 17 o 33.79000 0.7060000 33.24000 0.9948000 34.34000 1.002000  -1.105000      1.412000  
1 1 1 1  31 18 o 21.67000 0.8904000 21.89000 1.247000  21.45000 1.272000  0.4391000      1.781000  
1 1 1 1  31 19 o 32.69000 0.7159000 32.33000 1.011000  33.05000 1.014000  -0.7175000     1.432000  
1 1 1 1  31 20 o 21.55000 0.8930000 22.57000 1.210000  20.53000 1.314000  2.042000       1.786000  
1 1 1 1  31 21 f 7.105000 1.814000  8.298000 2.645000  5.912000 2.484000  2.386000       3.628000  
1 1 1 1  31 22 o 24.06000 1.121000  25.32000 1.519000  22.80000 1.649000  2.521000       2.242000  
1 1 1 1  31 23 o 62.70000 0.8495000 62.34000 1.196000  63.06000 1.207000  -0.7208000     1.699000  
1 1 1 1  31 24 o 9.474000 2.409000  9.506000 3.399000  9.441000 3.414000  0.6571000E-01  4.817000  
1 1 1 1  31 25 o 10.39000 1.769000  10.97000 2.395000  9.811000 2.604000  1.163000       3.538000  
1 1 1 1  31 26 o 18.91000 1.041000  18.11000 1.510000  19.71000 1.432000  -1.603000      2.081000  
1 1 1 1  31 27 o 26.16000 0.8274000 26.77000 1.135000  25.55000 1.204000  1.222000       1.655000  
1 1 1 1  31 28 o 7.778000 1.912000  8.288000 2.705000  7.268000 2.702000  1.020000       3.823000  
1 1 1 1  31 29 o 34.28000 0.7453000 34.03000 1.041000  34.52000 1.067000  -0.4894000     1.491000  
1 1 1 1  31 30 o 13.59000 1.480000  13.75000 2.029000  13.43000 2.154000  0.3195000      2.959000  
1 1 1 1  31 31 f 26.56000 0.8675000 25.92000 1.244000  27.20000 1.209000  -1.284000      1.735000  
1 1 1 1  31 32 o 6.047000 1.792000  4.698000 2.230000  7.396000 2.806000  -2.698000      3.584000  
1 1 1 1  31 33 o 37.09000 0.7748000 37.43000 1.092000  36.75000 1.100000  0.6773000      1.550000  
1 1 1 1  31 34 o 25.59000 1.228000  25.86000 1.728000  25.32000 1.747000  0.5448000      2.457000  
1 1 1 1  31 35 o 23.04000 1.307000  23.34000 1.798000  22.75000 1.898000  0.5831000      2.614000  
1 1 1 1  32 0  o 65.01000 0.8384000 65.01000 0.8384000 65.01000 0.8384000 0.000000       0.000000  
1 1 1 1  32 1  o 36.46000 0.4579000 36.63000 0.6502000 36.29000 0.6449000 0.3409000      0.9158000 
1 1 1 1  32 2  o 19.78000 0.5926000 20.10000 0.8304000 19.46000 0.8456000 0.6402000      1.185000  
1 1 1 1  32 3  o 17.24000 0.6733000 17.58000 0.9273000 16.90000 0.9765000 0.6822000      1.347000  
1 1 1 1  32 4  f 32.12000 0.4925000 31.96000 0.7039000 32.27000 0.6889000 -0.3139000     0.9849000 
1 1 1 1  32 5  o 27.69000 0.4938000 27.80000 0.6866000 27.58000 0.7099000 0.2283000      0.9876000 
1 1 1 1  32 6  o 22.38000 0.9699000 22.74000 1.357000  22.01000 1.386000  0.7235000      1.940000  
1 1 1 1  32 7  o 11.48000 1.406000  12.05000 1.927000  10.92000 2.049000  1.135000       2.813000  
1 1 1 1  32 8  o 25.05000 1.627000  ?        ?         25.05000 1.627000  ?              ?         
1 1 1 1  32 9  o 16.65000 1.014000  17.46000 1.388000  15.83000 1.479000  1.634000       2.029000  
1 1 1 1  32 10 o 25.04000 0.7549000 24.45000 1.090000  25.63000 1.045000  -1.188000      1.510000  
1 1 1 1  32 11 o 27.49000 0.7305000 28.16000 1.030000  26.83000 1.036000  1.328000       1.461000  
1 1 1 1  32 12 o 35.79000 0.6921000 35.83000 0.9815000 35.76000 0.9759000 0.6471000E-01  1.384000  
1 1 1 1  32 13 o 49.39000 0.7336000 49.54000 1.039000  49.24000 1.036000  0.2931000      1.467000  
1 1 1 1  32 14 o 39.83000 0.6955000 39.21000 0.9823000 40.44000 0.9849000 -1.229000      1.391000  
1 1 1 1  32 15 o 24.03000 0.8056000 24.31000 1.133000  23.75000 1.145000  0.5678000      1.611000  
1 1 1 1  32 16 o 16.30000 1.101000  16.38000 1.548000  16.22000 1.566000  0.1644000      2.202000  
1 1 1 1  32 17 o 36.93000 0.7049000 37.88000 0.9961000 35.98000 0.9976000 1.902000       1.410000  
1 1 1 1  32 18 o 43.89000 0.7221000 44.03000 1.021000  43.76000 1.021000  0.2720000      1.444000  
1 1 1 1  32 19 o 24.56000 0.8288000 25.08000 1.156000  24.04000 1.188000  1.043000       1.658000  
1 1 1 1  32 20 o 30.28000 0.7580000 29.75000 1.070000  30.80000 1.074000  -1.045000      1.516000  
1 1 1 1  32 21 o 20.28000 1.264000  20.39000 1.769000  20.16000 1.806000  0.2346000      2.528000  
1 1 1 1  32 22 o 45.96000 1.119000  45.60000 1.577000  46.31000 1.588000  -0.7113000     2.238000  
1 1 1 1  32 23 o 13.52000 2.314000  13.57000 3.278000  13.47000 3.266000  0.9847000E-01  4.628000  
1 1 1 1  32 24 o 54.29000 0.7934000 54.27000 1.118000  54.31000 1.126000  -0.4144000E-01 1.587000  
1 1 1 1  32 25 o 31.26000 0.7783000 31.00000 1.097000  31.53000 1.104000  -0.5257000     1.557000  
1 1 1 1  32 26 o 5.296000 1.686000  5.122000 2.333000  5.470000 2.436000  -0.3479000     3.373000  
1 1 1 1  32 27 o 18.72000 1.093000  18.26000 1.567000  19.19000 1.524000  -0.9299000     2.186000  
1 1 1 1  32 28 o 15.25000 1.323000  14.82000 1.902000  15.67000 1.840000  -0.8502000     2.647000  
1 1 1 1  32 29 o 8.810000 1.907000  7.115000 2.733000  10.50000 2.660000  -3.389000      3.814000  
1 1 1 1  32 30 o 21.04000 1.054000  20.71000 1.505000  21.37000 1.474000  -0.6571000     2.107000  
1 1 1 1  32 31 o 13.04000 1.712000  12.72000 2.474000  13.36000 2.366000  -0.6395000     3.423000  
1 1 1 1  32 32 o 46.28000 0.7897000 46.04000 1.112000  46.52000 1.122000  -0.4748000     1.579000  
1 1 1 1  32 33 o 11.68000 2.109000  8.689000 3.210000  14.67000 2.737000  -5.981000      4.219000  
1 1 1 1  33 0  o 13.49000 1.200000  13.49000 1.200000  13.49000 1.200000  0.000000       0.000000  
1 1 1 1  33 1  o 8.906000 1.310000  8.282000 1.920000  9.530000 1.783000  -1.249000      2.621000  
1 1 1 1  33 2  o 13.60000 0.8950000 13.24000 1.212000  13.96000 1.317000  -0.7221000     1.790000  
1 1 1 1  33 3  o 9.505000 1.486000  9.846000 2.273000  9.164000 1.915000  0.6822000      2.972000  
1 1 1 1  33 4  o 43.96000 0.8149000 43.72000 0.9737000 44.20000 1.307000  -0.4757000     1.630000  
1 1 1 1  33 5  o 32.30000 0.9028000 32.80000 1.262000  31.79000 1.291000  1.005000       1.806000  
1 1 1 1  33 6  o 22.65000 0.8212000 23.81000 1.144000  21.48000 1.178000  2.330000       1.642000  
1 1 1 1  33 7  o 29.75000 1.134000  30.02000 1.625000  29.48000 1.583000  0.5437000      2.269000  
1 1 1 1  33 8  o 33.32000 0.7014000 33.27000 0.9972000 33.36000 0.9867000 -0.8844000E-01 1.403000  
1 1 1 1  33 9  o 27.42000 0.7428000 28.00000 1.053000  26.85000 1.048000  1.157000       1.486000  
1 1 1 1  33 10 o 35.84000 0.6857000 35.44000 0.9774000 36.24000 0.9620000 -0.8078000     1.371000  
1 1 1 1  33 11 o 15.20000 1.147000  15.78000 1.591000  14.63000 1.651000  1.148000       2.293000  
1 1 1 1  33 12 o 30.46000 0.7215000 30.39000 1.027000  30.53000 1.014000  -0.1353000     1.443000  
1 1 1 1  33 13 o 39.10000 0.6982000 40.05000 0.9870000 38.14000 0.9879000 1.907000       1.396000  
1 1 1 1  33 14 o 8.576000 1.830000  9.201000 2.561000  7.950000 2.614000  1.251000       3.660000  
1 1 1 1  33 15 o 35.10000 0.7138000 34.90000 1.010000  35.31000 1.009000  -0.4087000     1.428000  
1 1 1 1  33 16 o 12.20000 1.516000  12.27000 2.155000  12.14000 2.134000  0.1312000      3.033000  
1 1 1 1  33 17 o 9.259000 1.846000  8.868000 2.642000  9.650000 2.577000  -0.7816000     3.691000  
1 1 1 1  33 18 o 19.58000 0.9973000 20.57000 1.345000  18.58000 1.473000  1.989000       1.995000  
1 1 1 1  33 19 o 9.995000 2.036000  11.34000 2.793000  8.654000 2.963000  2.682000       4.072000  
1 1 1 1  33 20 o 31.08000 0.9928000 31.52000 1.386000  30.63000 1.422000  0.8866000      1.986000  
1 1 1 1  33 21 o 12.18000 2.450000  11.95000 3.504000  12.42000 3.426000  -0.4692000     4.900000  
1 1 1 1  33 22 o 12.13000 2.087000  13.62000 2.124000  10.64000 3.593000  2.980000       4.174000  
1 1 1 1  33 23 o 7.262000 1.926000  7.068000 2.693000  7.456000 2.754000  -0.3881000     3.852000  
1 1 1 1  33 24 o 47.67000 0.7559000 47.81000 1.064000  47.53000 1.074000  0.2822000      1.512000  
1 1 1 1  33 25 o 23.37000 0.9410000 22.61000 1.359000  24.14000 1.301000  -1.537000      1.882000  
1 1 1 1  33 26 f 25.10000 0.9096000 25.19000 1.282000  25.01000 1.291000  0.1742000      1.819000  
1 1 1 1  33 27 o 15.33000 1.369000  15.23000 1.946000  15.42000 1.925000  -0.1891000     2.737000  
1 1 1 1  33 28 o 41.83000 0.7722000 41.60000 1.089000  42.05000 1.096000  -0.4510000     1.544000  
1 1 1 1  33 29 o 24.99000 0.9333000 25.21000 1.303000  24.76000 1.337000  0.4559000      1.867000  
1 1 1 1  33 30 o 32.29000 0.8119000 33.00000 1.131000  31.57000 1.165000  1.436000       1.624000  
1 1 1 1  33 31 o 7.863000 2.210000  7.461000 3.052000  8.265000 3.199000  -0.8042000     4.421000  
1 1 1 1  33 32 o 32.66000 1.103000  33.12000 1.532000  32.19000 1.588000  0.9283000      2.206000  
1 1 1 1  34 0  o 23.46000 0.9462000 23.46000 0.9462000 23.46000 0.9462000 0.000000       0.000000  
1 1 1 1  34 1  o 21.99000 0.7119000 22.32000 0.9980000 21.65000 1.015000  0.6712000      1.424000  
1 1 1 1  34 2  o 27.19000 0.5666000 27.18000 0.7304000 27.19000 0.8664000 -0.1011000E-01 1.133000  
1 1 1 1  34 3  o 26.37000 0.6364000 26.69000 0.9301000 26.04000 0.8690000 0.6553000      1.273000  
1 1 1 1  34 4  o 18.97000 1.192000  18.32000 1.728000  19.63000 1.644000  -1.312000      2.385000  
1 1 1 1  34 5  o 21.21000 1.103000  21.30000 1.521000  21.11000 1.597000  0.1864000      2.205000  
1 1 1 1  34 6  o 27.21000 1.210000  25.62000 1.780000  28.79000 1.640000  -3.165000      2.420000  
1 1 1 1  34 7  o 15.04000 1.148000  15.16000 1.612000  14.92000 1.635000  0.2401000      2.296000  
1 1 1 1  34 8  o 51.40000 0.7432000 51.56000 1.054000  51.24000 1.048000  0.3173000      1.486000  
1 1 1 1  34 9  o 22.95000 0.8171000 23.32000 1.162000  22.57000 1.149000  0.7527000      1.634000  
1 1 1 1  34 10 o 19.05000 0.9378000 18.30000 1.386000  19.81000 1.263000  -1.509000      1.876000  
1 1 1 1  34 11 o 30.10000 0.7306000 30.53000 1.033000  29.67000 1.033000  0.8609000      1.461000  
1 1 1 1  34 12 o 23.09000 0.8623000 23.06000 1.229000  23.11000 1.210000  -0.5285000E-01 1.725000  
1 1 1 1  34 13 o 7.014000 1.844000  7.652000 2.671000  6.375000 2.541000  1.277000       3.687000  
1 1 1 1  34 14 o 7.411000 1.860000  6.754000 2.620000  8.067000 2.641000  -1.313000      3.720000  
1 1 1 1  34 15 f 14.72000 1.296000  14.28000 1.916000  15.16000 1.747000  -0.8848000     2.593000  
1 1 1 1  34 16 o 17.52000 1.096000  17.86000 1.534000  17.18000 1.566000  0.6819000      2.192000  
1 1 1 1  34 17 o 44.59000 0.7462000 45.48000 1.061000  43.70000 1.050000  1.782000       1.492000  
1 1 1 1  34 18 o 25.58000 1.107000  27.53000 1.497000  23.64000 1.631000  3.892000       2.213000  
1 1 1 1  34 19 o 36.67000 0.8955000 36.64000 1.419000  36.71000 1.092000  -0.7097000E-01 1.791000  
1 1 1 1  34 20 o 30.20000 1.277000  30.70000 1.794000  29.70000 1.817000  0.9991000      2.553000  
1 1 1 1  34 21 o 11.92000 1.687000  12.44000 2.289000  11.41000 2.478000  1.030000       3.374000  
1 1 1 1  34 22 o 20.92000 1.028000  21.52000 1.407000  20.32000 1.499000  1.196000       2.056000  
1 1 1 1  34 23 o 17.70000 1.205000  17.45000 1.708000  17.95000 1.701000  -0.4960000     2.411000  
1 1 1 1  34 24 o 26.32000 0.8707000 26.29000 1.234000  26.34000 1.229000  -0.5526000E-01 1.741000  
1 1 1 1  34 25 o 7.116000 1.943000  6.774000 2.718000  7.457000 2.777000  -0.6830000     3.885000  
1 1 1 1  34 26 o 23.65000 0.9489000 23.63000 1.339000  23.68000 1.345000  -0.4522000E-01 1.898000  
1 1 1 1  34 27 o 35.29000 0.7943000 35.56000 1.116000  35.02000 1.130000  0.5455000      1.589000  
1 1 1 1  34 28 o 14.55000 1.521000  15.72000 1.957000  13.39000 2.330000  2.322000       3.043000  
1 1 1 1  34 29 o 6.882000 1.971000  6.667000 2.756000  7.097000 2.819000  -0.4302000     3.943000  
1 1 1 1  34 30 o 36.31000 1.046000  35.81000 1.478000  36.82000 1.482000  -1.015000      2.093000  
1 1 1 1  34 31 o 13.59000 2.058000  15.48000 2.588000  11.71000 3.202000  3.771000       4.117000  
1 1 1 1  35 2  o 9.002000 2.034000  7.726000 2.846000  10.28000 2.906000  -2.553000      4.068000  
1 1 1 1  35 3  o 16.59000 1.364000  16.13000 1.953000  17.05000 1.905000  -0.9143000     2.728000  
1 1 1 1  35 4  o 24.70000 1.029000  24.21000 1.459000  25.20000 1.452000  -0.9973000     2.058000  
1 1 1 1  35 5  o 7.088000 3.231000  7.088000 3.231000  ?        ?         ?              ?         
1 1 1 1  35 6  o 15.49000 1.478000  14.48000 2.218000  16.50000 1.953000  -2.013000      2.955000  
1 1 1 1  35 7  o 20.87000 1.032000  21.10000 1.263000  20.64000 1.632000  0.4595000      2.064000  
1 1 1 1  35 8  o 9.538000 1.737000  10.83000 2.316000  8.250000 2.589000  2.575000       3.474000  
1 1 1 1  35 9  o 28.44000 0.7537000 28.57000 1.058000  28.32000 1.074000  0.2509000      1.507000  
1 1 1 1  35 10 o 23.15000 0.8586000 23.97000 1.181000  22.32000 1.247000  1.645000       1.717000  
1 1 1 1  35 11 o 14.97000 1.239000  15.14000 1.750000  14.79000 1.755000  0.3585000      2.478000  
1 1 1 1  35 12 o 38.28000 0.7188000 38.28000 1.017000  38.29000 1.016000  -0.6756000E-02 1.438000  
1 1 1 1  35 13 o 19.30000 1.011000  19.18000 1.436000  19.41000 1.424000  -0.2265000     2.022000  
1 1 1 1  35 14 o 31.44000 0.7613000 31.97000 1.073000  30.92000 1.080000  1.048000       1.523000  
1 1 1 1  35 15 o 12.39000 1.589000  13.09000 2.132000  11.69000 2.356000  1.405000       3.177000  
1 1 1 1  35 16 o 27.74000 0.8217000 28.56000 1.150000  26.92000 1.174000  1.634000       1.643000  
1 1 1 1  35 17 o 23.87000 1.143000  22.93000 1.674000  24.81000 1.556000  -1.876000      2.285000  
1 1 1 1  35 18 o 15.94000 1.337000  14.48000 2.044000  17.39000 1.724000  -2.909000      2.674000  
1 1 1 1  35 19 o 6.560000 2.135000  6.336000 2.953000  6.785000 3.083000  -0.4489000     4.269000  
1 1 1 1  35 20 o 24.81000 0.9029000 24.10000 1.299000  25.52000 1.255000  -1.421000      1.806000  
1 1 1 1  35 21 o 24.52000 0.9347000 25.23000 1.295000  23.81000 1.348000  1.425000       1.869000  
1 1 1 1  35 22 o 8.350000 2.003000  8.918000 2.855000  7.782000 2.811000  1.136000       4.007000  
1 1 1 1  35 23 o 7.321000 1.984000  7.479000 2.838000  7.162000 2.773000  0.3169000      3.968000  
1 1 1 1  35 24 o 5.662000 1.777000  5.690000 2.525000  5.634000 2.500000  0.5614000E-01  3.554000  
1 1 1 1  35 25 o 20.28000 1.087000  20.52000 1.536000  20.04000 1.539000  0.4816000      2.174000  
1 1 1 1  35 26 f 18.98000 1.158000  18.94000 1.640000  19.01000 1.636000  -0.6915000E-01 2.317000  
1 1 1 1  35 27 o 7.686000 1.986000  8.789000 2.884000  6.584000 2.732000  2.204000       3.972000  
1 1 1 1  35 28 o 9.686000 2.045000  10.15000 2.847000  9.223000 2.937000  0.9269000      4.090000  
1 1 1 1  35 29 o 24.91000 1.236000  23.73000 1.781000  26.08000 1.716000  -2.344000      2.473000  
1 1 1 1  36 5  o 9.116000 2.876000  9.116000 2.876000  ?        ?         ?              ?         
1 1 1 1  36 6  o 16.60000 1.446000  15.16000 2.175000  18.04000 1.906000  -2.879000      2.892000  
1 1 1 1  36 7  o 30.51000 0.9901000 30.03000 1.396000  31.00000 1.404000  -0.9625000     1.980000  
1 1 1 1  36 8  o 21.41000 1.215000  20.82000 1.739000  22.00000 1.697000  -1.174000      2.430000  
1 1 1 1  36 9  o 7.139000 1.988000  8.374000 2.979000  5.904000 2.633000  2.469000       3.976000  
1 1 1 1  36 10 o 13.13000 1.826000  15.42000 2.185000  10.84000 2.926000  4.577000       3.652000  
1 1 1 1  36 11 o 33.95000 0.7751000 33.56000 1.092000  34.34000 1.100000  -0.7856000     1.550000  
1 1 1 1  36 12 o 18.39000 1.167000  16.53000 1.792000  20.26000 1.495000  -3.738000      2.333000  
1 1 1 1  36 13 o 24.90000 0.9104000 24.98000 1.284000  24.82000 1.291000  0.1595000      1.821000  
1 1 1 1  36 14 o 21.89000 0.9749000 21.93000 1.374000  21.84000 1.383000  0.8162000E-01  1.950000  
1 1 1 1  36 15 o 9.349000 1.780000  6.533000 2.663000  12.16000 2.363000  -5.631000      3.561000  
1 1 1 1  36 16 o 6.902000 2.039000  6.078000 2.730000  7.725000 3.029000  -1.646000      4.078000  
1 1 1 1  36 17 o 23.09000 1.464000  20.99000 2.605000  25.18000 1.336000  -4.194000      2.927000  
1 1 1 1  36 18 o 24.55000 1.543000  25.49000 2.158000  23.60000 2.206000  1.894000       3.086000  
1 1 1 1  36 19 o 32.15000 0.8094000 32.17000 1.157000  32.13000 1.132000  0.4197000E-01  1.619000  
1 1 1 1  36 20 o 11.06000 1.842000  10.02000 2.762000  12.10000 2.437000  -2.077000      3.683000  
1 1 1 1  36 21 o 10.58000 1.928000  10.50000 2.745000  10.67000 2.706000  -0.1683000     3.855000  
1 1 1 1  36 22 o 17.53000 1.256000  16.35000 1.894000  18.71000 1.650000  -2.362000      2.511000  
1 1 1 1  36 23 o 18.80000 1.183000  19.73000 1.593000  17.88000 1.750000  1.848000       2.366000  
1 1 1 1  36 24 o 8.718000 1.933000  6.497000 2.721000  10.94000 2.748000  -4.444000      3.867000  
1 1 1 1  36 25 o 17.94000 1.265000  17.63000 1.798000  18.26000 1.779000  -0.6272000     2.530000  
1 1 1 1  36 26 o 13.59000 1.691000  11.51000 2.675000  15.66000 2.070000  -4.151000      3.382000  
1 1 1 1  36 27 o 7.666000 2.167000  8.615000 3.185000  6.718000 2.940000  1.898000       4.334000  
1 1 1 1  36 28 o 15.82000 1.845000  17.13000 2.336000  14.51000 2.857000  2.613000       3.691000  
1 1 1 1  37 5  o 22.81000 1.237000  23.35000 1.709000  22.26000 1.790000  1.094000       2.475000  
1 1 1 1  37 6  o 18.36000 1.450000  16.58000 2.190000  20.14000 1.900000  -3.556000      2.899000  
1 1 1 1  37 7  o 20.05000 1.221000  20.31000 1.558000  19.79000 1.880000  0.5232000      2.442000  
1 1 1 1  37 8  o 9.793000 1.949000  12.10000 2.522000  7.487000 2.973000  4.612000       3.898000  
1 1 1 1  37 9  o 22.04000 1.183000  20.77000 1.730000  23.31000 1.613000  -2.539000      2.365000  
1 1 1 1  37 10 o 17.12000 1.462000  16.77000 2.109000  17.47000 2.027000  -0.6976000     2.925000  
1 1 1 1  37 11 f 26.58000 1.067000  27.05000 1.496000  26.12000 1.523000  0.9281000      2.134000  
1 1 1 1  37 12 o 15.67000 1.691000  15.95000 2.328000  15.39000 2.454000  0.5585000      3.383000  
1 1 1 1  37 13 o 22.64000 1.258000  22.98000 1.755000  22.31000 1.802000  0.6673000      2.515000  
1 1 1 1  37 14 o 27.11000 1.152000  26.87000 1.629000  27.35000 1.631000  -0.4821000     2.305000  
1 1 1 1  37 15 o 20.90000 1.370000  20.50000 1.985000  21.31000 1.890000  -0.8025000     2.741000  
1 1 1 1  37 16 o 5.901000 2.810000  ?        ?         5.901000 2.810000  ?              ?         
1 1 1 1  37 17 o 7.405000 2.345000  7.782000 3.425000  7.029000 3.205000  0.7524000      4.691000  
1 1 1 1  37 18 o 9.398000 1.921000  11.53000 2.611000  7.271000 2.818000  4.254000       3.841000  
1 1 1 1  37 19 o 6.831000 1.944000  7.659000 2.871000  6.002000 2.622000  1.657000       3.889000  
1 1 1 1  37 20 o 17.83000 1.242000  17.22000 1.794000  18.43000 1.718000  -1.213000      2.484000  
1 1 1 1  37 21 o 11.70000 1.879000  12.28000 2.570000  11.13000 2.742000  1.147000       3.758000  
1 1 1 1  37 22 o 10.48000 1.988000  10.58000 2.784000  10.38000 2.838000  0.1982000      3.975000  
1 1 1 1  37 23 f 16.74000 1.390000  18.18000 1.784000  15.29000 2.133000  2.890000       2.781000  
1 1 1 1  37 24 o 6.905000 1.974000  7.547000 2.877000  6.263000 2.704000  1.284000       3.948000  
1 1 1 1  37 25 o 8.997000 2.064000  8.037000 2.914000  9.957000 2.923000  -1.920000      4.127000  
1 1 1 1  37 26 o 14.35000 1.997000  15.62000 2.555000  13.08000 3.069000  2.540000       3.993000  
1 1 1 1  37 27 o 19.57000 2.125000  ?        ?         19.57000 2.125000  ?              ?         
1 1 1 1  38 8  o 6.335000 1.940000  5.623000 2.530000  7.048000 2.942000  -1.424000      3.880000  
1 1 1 1  38 9  o 6.635000 1.947000  7.572000 2.878000  5.697000 2.621000  1.875000       3.893000  
1 1 1 1  38 10 o 7.607000 2.123000  8.185000 3.070000  7.029000 2.934000  1.156000       4.246000  
1 1 1 1  38 11 o 22.11000 1.241000  22.16000 1.737000  22.06000 1.774000  0.1010000      2.483000  
1 1 1 1  38 12 o 25.20000 1.155000  24.98000 1.637000  25.43000 1.630000  -0.4525000     2.310000  
1 1 1 1  38 13 o 11.55000 2.174000  11.36000 3.095000  11.73000 3.053000  -0.3756000     4.347000  
1 1 1 1  38 14 o 22.70000 1.321000  24.07000 1.780000  21.34000 1.952000  2.732000       2.642000  
1 1 1 1  38 16 o 19.35000 1.568000  19.16000 2.183000  19.54000 2.251000  -0.3776000     3.135000  
1 1 1 1  38 17 o 10.29000 2.336000  10.52000 3.291000  10.06000 3.316000  0.4603000      4.672000  
1 1 1 1  38 18 o 35.85000 1.092000  36.43000 1.513000  35.27000 1.575000  1.159000       2.184000  
1 1 1 1  38 19 o 8.667000 2.283000  9.612000 3.287000  7.722000 3.169000  1.890000       4.566000  
1 1 1 1  38 20 o 28.27000 1.181000  27.93000 1.659000  28.61000 1.682000  -0.6795000     2.362000  
1 1 1 1  38 21 o 8.434000 2.283000  8.618000 3.242000  8.250000 3.217000  0.3686000      4.567000  
1 1 1 1  38 22 o 34.80000 1.084000  34.23000 1.517000  35.37000 1.550000  -1.136000      2.169000  
1 1 1 1  38 23 o 33.60000 1.122000  32.96000 1.579000  34.24000 1.595000  -1.278000      2.244000  
1 1 1 1  38 24 o 16.84000 1.828000  15.43000 2.773000  18.24000 2.383000  -2.811000      3.656000  
1 1 1 1  38 25 o 16.79000 1.840000  16.08000 2.748000  17.49000 2.447000  -1.412000      3.680000  
1 1 1 1  39 13 o 6.775000 2.986000  6.775000 2.986000  ?        ?         ?              ?         
1 1 1 1  39 15 o 19.75000 1.562000  19.94000 2.208000  19.55000 2.209000  0.3968000      3.123000  
1 1 1 1  39 16 o 31.69000 1.149000  31.55000 1.632000  31.84000 1.619000  -0.2977000     2.299000  
1 1 1 1  39 17 o 6.660000 2.078000  6.158000 2.817000  7.163000 3.054000  -1.005000      4.155000  
1 1 1 1  39 18 o 10.36000 2.353000  10.17000 3.335000  10.56000 3.320000  -0.3903000     4.705000  
1 1 1 1  39 19 o 14.39000 2.054000  15.41000 2.741000  13.36000 3.060000  2.052000       4.108000  
1 1 1 1  39 20 o 35.61000 1.111000  36.21000 1.562000  35.00000 1.578000  1.215000       2.221000  
1 1 1 1  39 21 f 19.76000 1.510000  19.65000 2.154000  19.88000 2.118000  -0.2335000     3.021000  
1 1 1 1  39 22 o 18.01000 1.798000  17.10000 2.698000  18.92000 2.376000  -1.821000      3.595000  
1 1 1 1  39 23 o 7.826000 2.279000  7.924000 3.236000  7.729000 3.210000  0.1945000      4.558000  
1 1 1 1  39 24 o 8.416000 2.289000  7.482000 3.139000  9.351000 3.332000  -1.869000      4.578000  
1 1 1 2  0  0  o 162.5000 2.692000  162.5000 2.692000  162.5000 2.692000  0.000000       0.000000  
1 1 1 2  0  1  o 221.8000 2.593000  221.8000 2.593000  221.8000 2.593000  0.000000       0.000000  
1 1 1 2  0  2  o 27.46000 0.4264000 27.46000 0.4264000 27.46000 0.4264000 0.000000       0.000000  
1 1 1 2  0  3  o 493.8000 8.178000  493.8000 8.178000  493.8000 8.178000  0.000000       0.000000  
1 1 1 2  0  4  o 266.8000 3.118000  266.8000 3.118000  266.8000 3.118000  0.000000       0.000000  
1 1 1 2  0  5  o 24.48000 0.5187000 24.48000 0.5187000 24.48000 0.5187000 0.000000       0.000000  
1 1 1 2  0  6  o 134.2000 1.574000  134.2000 1.574000  134.2000 1.574000  0.000000       0.000000  
1 1 1 2  0  7  o 154.3000 1.809000  154.3000 1.809000  154.3000 1.809000  0.000000       0.000000  
1 1 1 2  0  8  o 71.28000 0.8457000 71.28000 0.8457000 71.28000 0.8457000 0.000000       0.000000  
1 1 1 2  0  9  o 238.7000 2.800000  238.7000 2.800000  238.7000 2.800000  0.000000       0.000000  
1 1 1 2  0  10 o 87.34000 1.458000  87.34000 1.458000  87.34000 1.458000  0.000000       0.000000  
1 1 1 2  0  11 o 209.5000 2.456000  209.5000 2.456000  209.5000 2.456000  0.000000       0.000000  
1 1 1 2  0  12 o 124.2000 1.458000  124.2000 1.458000  124.2000 1.458000  0.000000       0.000000  
1 1 1 2  0  13 o 348.2000 4.079000  348.2000 4.079000  348.2000 4.079000  0.000000       0.000000  
1 1 1 2  0  14 o 23.62000 0.6455000 23.62000 0.6455000 23.62000 0.6455000 0.000000       0.000000  
1 1 1 2  0  15 o 111.4000 1.314000  111.4000 1.314000  111.4000 1.314000  0.000000       0.000000  
1 1 1 2  0  16 o 313.3000 3.663000  313.3000 3.663000  313.3000 3.663000  0.000000       0.000000  
1 1 1 2  0  17 o 529.0000 6.195000  529.0000 6.195000  529.0000 6.195000  0.000000       0.000000  
1 1 1 2  0  18 o 84.30000 1.426000  84.30000 1.426000  84.30000 1.426000  0.000000       0.000000  
1 1 1 2  0  19 o 402.7000 6.666000  402.7000 6.666000  402.7000 6.666000  0.000000       0.000000  
1 1 1 2  0  21 o 453.1000 5.301000  453.1000 5.301000  453.1000 5.301000  -0.000000      0.000000  
1 1 1 2  0  22 o 325.6000 5.391000  325.6000 5.391000  325.6000 5.391000  0.000000       0.000000  
1 1 1 2  0  23 o 41.37000 0.8841000 41.37000 0.8841000 41.37000 0.8841000 -0.000000      0.000000  
1 1 1 2  0  24 o 96.34000 1.151000  96.34000 1.151000  96.34000 1.151000  0.000000       0.000000  
1 1 1 2  0  25 f 190.1000 2.231000  190.1000 2.231000  190.1000 2.231000  -0.000000      0.000000  
1 1 1 2  0  26 o 132.6000 1.565000  132.6000 1.565000  132.6000 1.565000  -0.000000      0.000000  
1 1 1 2  0  27 o 111.6000 1.325000  111.6000 1.325000  111.6000 1.325000  -0.000000      0.000000  
1 1 1 2  0  28 o 105.1000 1.253000  105.1000 1.253000  105.1000 1.253000  -0.000000      0.000000  
1 1 1 2  0  29 o 24.16000 0.7020000 24.16000 0.7020000 24.16000 0.7020000 -0.000000      0.000000  
1 1 1 2  0  30 o 241.9000 4.018000  241.9000 4.018000  241.9000 4.018000  0.000000       0.000000  
1 1 1 2  0  31 o 153.3000 1.806000  153.3000 1.806000  153.3000 1.806000  0.000000       0.000000  
1 1 1 2  0  32 o 108.7000 1.296000  108.7000 1.296000  108.7000 1.296000  -0.000000      0.000000  
1 1 1 2  0  33 o 15.67000 1.094000  15.67000 1.094000  15.67000 1.094000  0.000000       0.000000  
1 1 1 2  0  34 o 28.38000 1.093000  28.38000 1.093000  28.38000 1.093000  -0.000000      0.000000  
1 1 1 2  0  35 o 94.35000 1.142000  94.35000 1.142000  94.35000 1.142000  -0.000000      0.000000  
1 1 1 2  0  36 o 118.9000 1.418000  118.9000 1.418000  118.9000 1.418000  -0.000000      0.000000  
1 1 1 2  0  37 o 27.31000 0.7724000 27.31000 0.7724000 27.31000 0.7724000 0.000000       0.000000  
1 1 1 2  0  38 o 15.56000 1.210000  15.56000 1.210000  15.56000 1.210000  -0.000000      0.000000  
1 1 1 2  0  39 o 96.14000 1.655000  96.14000 1.655000  96.14000 1.655000  0.000000       0.000000  
1 1 1 2  0  40 o 16.80000 1.467000  16.80000 1.467000  16.80000 1.467000  -0.000000      0.000000  
1 1 1 2  0  42 o 14.05000 1.843000  14.05000 1.843000  14.05000 1.843000  0.000000       0.000000  
1 1 1 2  0  43 o 48.63000 0.7077000 48.63000 0.7077000 48.63000 0.7077000 -0.000000      0.000000  
1 1 1 2  0  44 o 31.55000 0.6914000 31.55000 0.6914000 31.55000 0.6914000 0.000000       0.000000  
1 1 1 2  0  45 o 4.308000 2.449000  4.308000 2.449000  4.308000 2.449000  0.000000       0.000000  
1 1 1 2  0  46 o 54.95000 0.7587000 54.95000 0.7587000 54.95000 0.7587000 -0.000000      0.000000  
1 1 1 2  0  47 o 10.08000 1.864000  10.08000 1.864000  10.08000 1.864000  -0.000000      0.000000  
1 1 1 2  0  48 o 38.42000 0.7965000 38.42000 0.7965000 38.42000 0.7965000 -0.000000      0.000000  
1 1 1 2  0  49 o 13.93000 1.302000  13.93000 1.302000  13.93000 1.302000  -0.000000      0.000000  
1 1 1 2  0  50 o 25.33000 0.7985000 25.33000 0.7985000 25.33000 0.7985000 -0.000000      0.000000  
1 1 1 2  0  51 o 16.22000 1.145000  16.22000 1.145000  16.22000 1.145000  -0.000000      0.000000  
1 1 1 2  0  52 o 5.191000 2.709000  5.191000 2.709000  5.191000 2.709000  -0.000000      0.000000  
1 1 1 2  0  53 o 74.35000 0.9527000 74.35000 0.9527000 74.35000 0.9527000 -0.000000      0.000000  
1 1 1 2  0  54 o 7.313000 3.411000  7.313000 3.411000  7.313000 3.411000  0.000000       0.000000  
1 1 1 2  0  55 o 2.644000 1.861000  2.644000 1.861000  2.644000 1.861000  0.000000       0.000000  
1 1 1 2  0  56 f 15.65000 1.776000  15.65000 1.776000  15.65000 1.776000  -0.000000      0.000000  
1 1 1 2  0  57 o 3.784000 2.404000  3.784000 2.404000  3.784000 2.404000  0.000000       0.000000  
1 1 1 2  0  58 o 5.048000 2.759000  5.048000 2.759000  5.048000 2.759000  0.000000       0.000000  
1 1 1 2  0  59 o 4.937000 2.777000  4.937000 2.777000  4.937000 2.777000  0.000000       0.000000  
1 1 1 2  0  60 o 19.42000 1.202000  19.42000 1.202000  19.42000 1.202000  -0.000000      0.000000  
1 1 1 2  0  61 o 4.197000 2.597000  4.197000 2.597000  4.197000 2.597000  -0.000000      0.000000  
1 1 1 2  0  62 o 20.67000 1.179000  20.67000 1.179000  20.67000 1.179000  -0.000000      0.000000  
1 1 1 2  0  63 f 18.92000 1.341000  18.92000 1.341000  18.92000 1.341000  0.000000       0.000000  
1 1 1 2  0  64 o 9.649000 3.393000  9.649000 3.393000  9.649000 3.393000  -0.000000      0.000000  
1 1 1 2  0  65 o 3.686000 2.515000  3.686000 2.515000  3.686000 2.515000  -0.000000      0.000000  
1 1 1 2  1  0  o 102.9000 1.207000  102.9000 1.207000  102.9000 1.207000  -0.000000      0.000000  
1 1 1 2  1  1  o 669.1000 6.417000  675.7000 9.161000  662.5000 8.988000  13.15000       12.83000  
1 1 1 2  1  2  o 134.8000 1.115000  133.5000 1.563000  136.0000 1.591000  -2.495000      2.231000  
1 1 1 2  1  3  o 363.8000 3.009000  363.7000 4.253000  364.0000 4.258000  -0.3018000     6.018000  
1 1 1 2  1  4  o 279.7000 2.311000  278.5000 3.254000  280.9000 3.283000  -2.449000      4.623000  
1 1 1 2  1  5  o 67.26000 0.5829000 66.91000 0.7089000 67.61000 0.9254000 -0.6958000     1.166000  
1 1 1 2  1  6  o 161.3000 1.441000  162.7000 1.905000  159.9000 2.161000  2.737000       2.881000  
1 1 1 2  1  7  o 64.60000 0.6649000 64.16000 1.080000  65.04000 0.7753000 -0.8760000     1.330000  
1 1 1 2  1  8  o 195.6000 1.673000  195.7000 2.644000  195.6000 2.049000  0.1220000      3.345000  
1 1 1 2  1  9  o 168.3000 1.395000  169.8000 1.989000  166.8000 1.956000  3.090000       2.789000  
1 1 1 2  1  10 o 186.2000 1.665000  183.1000 2.482000  189.3000 2.221000  -6.146000      3.330000  
1 1 1 2  1  11 o 308.9000 2.558000  311.8000 3.650000  306.0000 3.585000  5.730000       5.116000  
1 1 1 2  1  12 o 223.2000 1.850000  223.8000 2.624000  222.6000 2.610000  1.243000       3.701000  
1 1 1 2  1  13 o 292.5000 2.420000  293.0000 3.428000  292.0000 3.416000  0.9622000      4.840000  
1 1 1 2  1  14 o 262.7000 2.175000  264.2000 3.092000  261.3000 3.061000  2.910000       4.351000  
1 1 1 2  1  15 o 116.8000 0.9715000 116.8000 1.374000  116.8000 1.373000  0.5943000E-02  1.943000  
1 1 1 2  1  16 o 514.6000 4.257000  514.4000 6.017000  514.8000 6.022000  -0.3905000     8.513000  
1 1 1 2  1  17 o 165.4000 1.373000  166.9000 1.957000  164.0000 1.925000  2.955000       2.745000  
1 1 1 2  1  18 o 115.4000 1.111000  116.2000 1.582000  114.7000 1.561000  1.484000       2.223000  
1 1 1 2  1  19 o 390.2000 3.730000  393.6000 5.321000  386.7000 5.228000  6.883000       7.459000  
1 1 1 2  1  20 o 193.9000 1.856000  193.7000 2.622000  194.1000 2.628000  -0.3881000     3.712000  
1 1 1 2  1  21 o 316.1000 3.704000  310.9000 5.154000  321.3000 5.322000  -10.37000      7.408000  
1 1 1 2  1  22 o 109.7000 1.062000  111.1000 1.522000  108.2000 1.481000  2.908000       2.123000  
1 1 1 2  1  23 o 228.2000 2.183000  225.9000 3.055000  230.6000 3.120000  -4.736000      4.367000  
1 1 1 2  1  24 f 53.49000 0.5795000 54.55000 0.8279000 52.43000 0.8110000 2.128000       1.159000  
1 1 1 2  1  25 o 121.7000 1.018000  122.2000 1.445000  121.3000 1.433000  0.9799000      2.035000  
1 1 1 2  1  26 o 62.88000 0.6458000 62.92000 0.9145000 62.85000 0.9121000 0.6152000E-01  1.292000  
1 1 1 2  1  27 o 169.2000 1.407000  170.1000 1.998000  168.3000 1.980000  1.773000       2.813000  
1 1 1 2  1  28 o 119.9000 1.161000  122.1000 1.667000  117.7000 1.617000  4.328000       2.322000  
1 1 1 2  1  29 o 119.9000 1.003000  120.2000 1.423000  119.5000 1.415000  0.7538000      2.007000  
1 1 1 2  1  30 o 66.29000 0.5873000 65.54000 0.8233000 67.04000 0.8377000 -1.504000      1.175000  
1 1 1 2  1  31 o 11.69000 0.9347000 11.16000 1.383000  12.23000 1.258000  -1.066000      1.869000  
1 1 1 2  1  32 o 131.7000 1.271000  131.8000 1.801000  131.5000 1.795000  0.2444000      2.542000  
1 1 1 2  1  33 o 28.07000 0.5017000 28.01000 0.7081000 28.13000 0.7110000 -0.1254000     1.003000  
1 1 1 2  1  34 o 109.1000 0.9243000 108.0000 1.296000  110.1000 1.318000  -2.119000      1.849000  
1 1 1 2  1  35 o 74.19000 0.6581000 74.35000 0.9333000 74.03000 0.9282000 0.3258000      1.316000  
1 1 1 2  1  36 o 133.0000 1.115000  133.0000 1.577000  133.1000 1.578000  -0.1302000     2.231000  
1 1 1 2  1  37 o 122.7000 1.033000  121.9000 1.452000  123.6000 1.471000  -1.740000      2.066000  
1 1 1 2  1  38 o 102.9000 1.012000  102.0000 1.420000  103.8000 1.443000  -1.753000      2.024000  
1 1 1 2  1  39 o 42.31000 0.5880000 42.25000 0.8246000 42.37000 0.8385000 -0.1236000     1.176000  
1 1 1 2  1  40 o 39.20000 0.7470000 39.90000 1.058000  38.49000 1.055000  1.418000       1.494000  
1 1 1 2  1  41 o 90.54000 0.9037000 90.81000 1.284000  90.27000 1.272000  0.5379000      1.807000  
1 1 1 2  1  42 o 32.40000 0.6239000 31.56000 0.8042000 33.24000 0.9540000 -1.683000      1.248000  
1 1 1 2  1  43 o 21.04000 0.8379000 20.94000 1.197000  21.14000 1.172000  -0.2023000     1.676000  
1 1 1 2  1  44 o 44.86000 0.4871000 44.58000 0.6872000 45.13000 0.6906000 -0.5480000     0.9742000 
1 1 1 2  1  45 o 54.13000 0.5309000 54.31000 0.7522000 53.95000 0.7493000 0.3615000      1.062000  
1 1 1 2  1  46 o 45.57000 0.4961000 45.82000 0.7044000 45.31000 0.6988000 0.5055000      0.9922000 
1 1 1 2  1  47 o 22.84000 0.5884000 23.03000 0.8361000 22.65000 0.8280000 0.3809000      1.177000  
1 1 1 2  1  48 o 81.51000 0.7156000 81.46000 1.012000  81.56000 1.012000  -0.9535000E-01 1.431000  
1 1 1 2  1  49 o 17.38000 0.7436000 16.93000 1.078000  17.82000 1.024000  -0.8927000     1.487000  
1 1 1 2  1  50 o 45.35000 0.5013000 45.48000 0.7096000 45.23000 0.7082000 0.2523000      1.003000  
1 1 1 2  1  51 o 23.83000 0.6002000 24.19000 0.8392000 23.47000 0.8584000 0.7223000      1.200000  
1 1 1 2  1  52 o 7.048000 1.604000  6.745000 2.270000  7.352000 2.267000  -0.6073000     3.209000  
1 1 1 2  1  53 o 6.520000 1.750000  6.357000 2.461000  6.683000 2.488000  -0.3258000     3.500000  
1 1 1 2  1  54 o 40.94000 0.5161000 40.68000 0.7280000 41.21000 0.7318000 -0.5354000     1.032000  
1 1 1 2  1  55 o 9.604000 1.866000  11.19000 2.474000  8.020000 2.793000  3.168000       3.732000  
1 1 1 2  1  56 o 20.72000 0.7141000 20.45000 1.030000  20.99000 0.9894000 -0.5384000     1.428000  
1 1 1 2  1  57 o 15.23000 1.080000  14.59000 1.585000  15.87000 1.469000  -1.284000      2.161000  
1 1 1 2  1  58 o 26.00000 0.6223000 26.22000 0.8744000 25.78000 0.8857000 0.4490000      1.245000  
1 1 1 2  1  59 o 4.376000 1.424000  4.579000 2.075000  4.172000 1.952000  0.4072000      2.849000  
1 1 1 2  1  60 o 23.86000 0.7107000 23.61000 1.014000  24.12000 0.9963000 -0.5083000     1.421000  
1 1 1 2  1  61 o 15.19000 1.068000  15.17000 1.503000  15.22000 1.519000  -0.4872000E-01 2.136000  
1 1 1 2  1  62 f 6.502000 1.710000  5.465000 2.310000  7.540000 2.521000  -2.075000      3.419000  
1 1 1 2  1  63 o 11.37000 1.484000  11.44000 2.073000  11.29000 2.126000  0.1593000      2.969000  
1 1 1 2  1  64 o 15.61000 1.233000  16.10000 1.678000  15.12000 1.809000  0.9824000      2.467000  
1 1 1 2  1  65 o 9.579000 2.388000  10.93000 3.427000  8.225000 3.327000  2.706000       4.777000  
1 1 1 2  2  0  o 117.2000 1.373000  117.2000 1.373000  117.2000 1.373000  -0.000000      0.000000  
1 1 1 2  2  1  o 218.9000 1.810000  215.7000 2.524000  222.1000 2.596000  -6.408000      3.621000  
1 1 1 2  2  2  o 428.2000 4.091000  426.3000 5.760000  430.1000 5.810000  -3.745000      8.181000  
1 1 1 2  2  3  o 437.4000 3.620000  437.7000 5.124000  437.1000 5.116000  0.5938000      7.240000  
1 1 1 2  2  4  o 389.7000 3.334000  388.0000 4.056000  391.4000 5.291000  -3.408000      6.667000  
1 1 1 2  2  5  o 168.3000 1.504000  168.2000 1.968000  168.3000 2.274000  -0.1090000     3.007000  
1 1 1 2  2  6  o 126.0000 1.045000  126.8000 1.488000  125.2000 1.469000  1.631000       2.090000  
1 1 1 2  2  7  o 96.54000 0.8032000 96.25000 1.132000  96.82000 1.140000  -0.5625000     1.606000  
1 1 1 2  2  8  o 334.0000 2.861000  337.1000 4.557000  330.9000 3.462000  6.228000       5.723000  
1 1 1 2  2  9  o 144.8000 1.243000  146.4000 1.980000  143.2000 1.502000  3.205000       2.485000  
1 1 1 2  2  10 o 64.23000 0.6964000 67.08000 0.9268000 61.38000 1.040000  5.698000       1.393000  
1 1 1 2  2  11 o 62.10000 0.5276000 62.15000 0.7473000 62.05000 0.7451000 0.1001000      1.055000  
1 1 1 2  2  12 o 181.6000 1.505000  182.9000 2.143000  180.3000 2.113000  2.522000       3.010000  
1 1 1 2  2  13 o 94.44000 0.7881000 93.54000 1.104000  95.34000 1.125000  -1.797000      1.576000  
1 1 1 2  2  14 o 87.52000 0.7342000 88.05000 1.045000  86.99000 1.032000  1.061000       1.468000  
1 1 1 2  2  15 o 221.8000 1.837000  220.4000 2.584000  223.2000 2.613000  -2.821000      3.675000  
1 1 1 2  2  16 o 229.5000 1.898000  229.5000 2.684000  229.5000 2.686000  -0.7533000E-01 3.797000  
1 1 1 2  2  17 o 217.4000 2.080000  218.1000 2.952000  216.8000 2.932000  1.218000       4.160000  
1 1 1 2  2  18 o 236.3000 2.260000  240.3000 3.249000  232.4000 3.141000  7.970000       4.519000  
1 1 1 2  2  19 o 236.5000 1.957000  239.3000 2.801000  233.6000 2.735000  5.688000       3.914000  
1 1 1 2  2  20 o 142.7000 1.374000  142.2000 1.938000  143.2000 1.949000  -0.9765000     2.749000  
1 1 1 2  2  21 o 355.5000 4.165000  358.1000 5.934000  352.9000 5.847000  5.157000       8.330000  
1 1 1 2  2  22 o 403.5000 3.856000  402.0000 5.434000  404.9000 5.474000  -2.939000      7.713000  
1 1 1 2  2  23 o 332.9000 2.755000  330.3000 3.865000  335.6000 3.927000  -5.296000      5.510000  
1 1 1 2  2  24 o 175.7000 1.684000  175.3000 2.376000  176.1000 2.386000  -0.7761000     3.367000  
1 1 1 2  2  25 o 319.7000 3.059000  321.4000 4.350000  318.0000 4.303000  3.375000       6.119000  
1 1 1 2  2  26 o 94.10000 0.9206000 93.39000 1.292000  94.80000 1.311000  -1.409000      1.841000  
1 1 1 2  2  27 o 90.66000 0.7696000 90.57000 1.087000  90.75000 1.090000  -0.1851000     1.539000  
1 1 1 2  2  28 o 22.62000 0.4795000 22.49000 0.6726000 22.76000 0.6836000 -0.2723000     0.9590000 
1 1 1 2  2  29 o 87.58000 0.7468000 86.48000 1.045000  88.69000 1.067000  -2.207000      1.494000  
1 1 1 2  2  30 o 64.73000 0.5762000 64.51000 0.8130000 64.95000 0.8167000 -0.4403000     1.152000  
1 1 1 2  2  31 o 102.8000 0.8678000 101.9000 1.217000  103.7000 1.237000  -1.745000      1.736000  
1 1 1 2  2  32 o 56.03000 0.5275000 55.74000 0.7447000 56.31000 0.7474000 -0.5704000     1.055000  
1 1 1 2  2  33 o 45.74000 0.5228000 45.43000 0.7886000 46.04000 0.6865000 -0.6049000     1.046000  
1 1 1 2  2  34 o 70.16000 0.7312000 70.22000 1.039000  70.10000 1.029000  0.1113000      1.462000  
1 1 1 2  2  35 o 6.688000 1.597000  5.717000 2.241000  7.659000 2.277000  -1.943000      3.195000  
1 1 1 2  2  36 o 75.83000 0.6711000 74.80000 0.9393000 76.87000 0.9588000 -2.069000      1.342000  
1 1 1 2  2  37 o 47.78000 0.7321000 47.04000 1.023000  48.53000 1.047000  -1.492000      1.464000  
1 1 1 2  2  38 o 84.27000 0.7350000 85.33000 1.049000  83.22000 1.029000  2.111000       1.470000  
1 1 1 2  2  39 o 40.42000 0.6364000 40.49000 0.9851000 40.35000 0.8058000 0.1485000      1.273000  
1 1 1 2  2  40 o 56.17000 0.7264000 57.63000 1.135000  54.71000 0.9073000 2.922000       1.453000  
1 1 1 2  2  41 o 50.86000 0.6120000 50.90000 0.8655000 50.82000 0.8654000 0.7263000E-01  1.224000  
1 1 1 2  2  42 o 54.57000 0.5331000 54.12000 0.7526000 55.02000 0.7552000 -0.8991000     1.066000  
1 1 1 2  2  43 o 32.04000 0.5570000 31.92000 0.7906000 32.16000 0.7848000 -0.2383000     1.114000  
1 1 1 2  2  44 o 38.33000 0.5472000 38.91000 0.7707000 37.76000 0.7772000 1.143000       1.094000  
1 1 1 2  2  45 o 73.58000 0.7583000 73.50000 1.073000  73.65000 1.072000  -0.1549000     1.517000  
1 1 1 2  2  46 o 80.27000 0.7053000 80.33000 0.9988000 80.20000 0.9961000 0.1244000      1.411000  
1 1 1 2  2  47 o 40.17000 0.4871000 39.93000 0.6876000 40.41000 0.6900000 -0.4755000     0.9742000 
1 1 1 2  2  48 o 7.306000 1.539000  6.913000 2.202000  7.698000 2.150000  -0.7853000     3.078000  
1 1 1 2  2  49 o 20.14000 0.6529000 19.95000 0.9316000 20.34000 0.9149000 -0.3969000     1.306000  
1 1 1 2  2  50 o 27.17000 0.5394000 27.53000 0.7582000 26.81000 0.7675000 0.7224000      1.079000  
1 1 1 2  2  51 o 40.55000 0.4982000 40.73000 0.7070000 40.38000 0.7021000 0.3500000      0.9963000 
1 1 1 2  2  52 o 40.54000 0.5804000 40.46000 0.8218000 40.62000 0.8200000 -0.1631000     1.161000  
1 1 1 2  2  53 o 14.21000 0.9972000 14.33000 1.396000  14.09000 1.424000  0.2399000      1.994000  
1 1 1 2  2  54 o 21.13000 0.7705000 20.74000 1.106000  21.52000 1.073000  -0.7758000     1.541000  
1 1 1 2  2  55 o 20.37000 0.7318000 20.66000 1.019000  20.07000 1.050000  0.5869000      1.464000  
1 1 1 2  2  56 o 24.06000 0.7435000 24.21000 1.048000  23.92000 1.055000  0.2885000      1.487000  
1 1 1 2  2  57 o 26.80000 0.6069000 26.56000 0.8695000 27.05000 0.8470000 -0.4836000     1.214000  
1 1 1 2  2  58 o 11.59000 1.470000  11.80000 2.017000  11.37000 2.140000  0.4332000      2.940000  
1 1 1 2  2  59 o 24.00000 0.6770000 24.28000 0.9377000 23.73000 0.9766000 0.5537000      1.354000  
1 1 1 2  2  60 o 17.10000 0.9379000 17.80000 1.258000  16.41000 1.392000  1.389000       1.876000  
1 1 1 2  2  61 o 22.97000 0.7330000 22.81000 1.025000  23.12000 1.048000  -0.3062000     1.466000  
1 1 1 2  2  62 o 8.057000 1.769000  8.107000 2.499000  8.008000 2.505000  0.9909000E-01  3.538000  
1 1 1 2  2  63 o 17.58000 1.101000  18.19000 1.515000  16.96000 1.598000  1.233000       2.202000  
1 1 1 2  2  64 o 8.380000 1.932000  7.998000 2.745000  8.763000 2.720000  -0.7655000     3.864000  
1 1 1 2  2  65 o 20.42000 1.240000  20.38000 1.749000  20.46000 1.759000  -0.8159000E-01 2.480000  
1 1 1 2  3  0  o 291.5000 3.410000  291.5000 3.410000  291.5000 3.410000  -0.000000      0.000000  
1 1 1 2  3  1  o 376.6000 3.117000  375.4000 4.399000  377.7000 4.417000  -2.225000      6.234000  
1 1 1 2  3  2  o 149.5000 1.238000  147.8000 1.729000  151.3000 1.773000  -3.495000      2.476000  
1 1 1 2  3  3  o 379.8000 3.258000  374.6000 3.922000  385.0000 5.203000  -10.40000      6.516000  
1 1 1 2  3  4  f 257.3000 2.302000  255.5000 2.990000  259.1000 3.501000  -3.690000      4.604000  
1 1 1 2  3  5  o 110.6000 0.9173000 110.3000 1.294000  110.8000 1.300000  -0.4962000     1.835000  
1 1 1 2  3  6  o 103.7000 0.8619000 105.4000 1.239000  101.9000 1.199000  3.490000       1.724000  
1 1 1 2  3  7  o 188.1000 1.557000  190.5000 2.230000  185.8000 2.174000  4.728000       3.114000  
1 1 1 2  3  8  o 127.6000 1.144000  128.4000 1.738000  126.7000 1.487000  1.677000       2.288000  
1 1 1 2  3  9  o 122.7000 1.053000  123.5000 1.673000  122.0000 1.279000  1.512000       2.106000  
1 1 1 2  3  10 o 226.4000 1.940000  228.3000 3.087000  224.6000 2.349000  3.722000       3.879000  
1 1 1 2  3  11 o 238.0000 2.039000  240.4000 3.248000  235.6000 2.466000  4.815000       4.078000  
1 1 1 2  3  12 o 34.35000 0.3342000 33.78000 0.4703000 34.91000 0.4748000 -1.130000      0.6683000 
1 1 1 2  3  13 o 186.4000 1.543000  187.9000 2.199000  184.9000 2.164000  2.981000       3.086000  
1 1 1 2  3  14 o 359.1000 2.970000  358.5000 4.194000  359.6000 4.207000  -1.146000      5.941000  
1 1 1 2  3  15 o 218.0000 1.805000  219.4000 2.569000  216.7000 2.537000  2.755000       3.611000  
1 1 1 2  3  16 o 33.41000 0.4552000 33.15000 0.7079000 33.66000 0.5724000 -0.5130000     0.9104000 
1 1 1 2  3  17 o 144.8000 1.388000  145.4000 1.972000  144.2000 1.953000  1.264000       2.775000  
1 1 1 2  3  18 o 482.3000 3.990000  485.3000 5.677000  479.3000 5.610000  5.967000       7.981000  
1 1 1 2  3  19 o 240.3000 2.299000  237.9000 3.220000  242.6000 3.281000  -4.621000      4.598000  
1 1 1 2  3  20 o 219.6000 2.102000  219.9000 2.978000  219.3000 2.967000  0.6101000      4.204000  
1 1 1 2  3  21 o 49.47000 0.4801000 49.69000 0.6835000 49.26000 0.6743000 0.4340000      0.9601000 
1 1 1 2  3  22 o 189.7000 1.818000  193.0000 2.617000  186.3000 2.524000  6.761000       3.636000  
1 1 1 2  3  23 o 153.7000 1.653000  153.4000 2.085000  154.0000 2.564000  -0.5851000     3.305000  
1 1 1 2  3  24 o 111.7000 1.012000  111.5000 1.526000  112.0000 1.329000  -0.5274000     2.024000  
1 1 1 2  3  25 f 329.3000 3.152000  329.2000 4.456000  329.4000 4.459000  -0.2216000     6.304000  
1 1 1 2  3  26 o 177.9000 1.706000  179.6000 2.435000  176.3000 2.390000  3.334000       3.412000  
1 1 1 2  3  27 o 183.3000 1.521000  182.0000 2.135000  184.7000 2.167000  -2.697000      3.042000  
1 1 1 2  3  28 o 94.58000 0.8002000 94.09000 1.127000  95.08000 1.137000  -0.9843000     1.600000  
1 1 1 2  3  29 o 106.8000 0.9709000 107.2000 1.472000  106.4000 1.266000  0.8055000      1.942000  
1 1 1 2  3  30 o 110.3000 0.9278000 110.4000 1.313000  110.3000 1.311000  0.1226000      1.856000  
1 1 1 2  3  31 o 164.4000 1.370000  163.7000 1.930000  165.2000 1.945000  -1.538000      2.740000  
1 1 1 2  3  32 o 207.6000 1.724000  206.7000 2.428000  208.4000 2.448000  -1.716000      3.448000  
1 1 1 2  3  33 o 4.172000 1.329000  4.075000 1.852000  4.269000 1.906000  -0.1941000     2.657000  
1 1 1 2  3  34 o 104.9000 0.8914000 104.2000 1.253000  105.7000 1.268000  -1.473000      1.783000  
1 1 1 2  3  35 o 135.8000 1.315000  135.0000 1.849000  136.5000 1.869000  -1.509000      2.629000  
1 1 1 2  3  36 o 109.5000 1.311000  109.3000 1.854000  109.7000 1.855000  -0.3619000     2.622000  
1 1 1 2  3  37 o 42.62000 0.5334000 42.15000 0.6919000 43.10000 0.8119000 -0.9470000     1.067000  
1 1 1 2  3  38 o 131.4000 1.274000  131.3000 1.802000  131.5000 1.801000  -0.2176000     2.547000  
1 1 1 2  3  39 o 59.01000 0.6542000 58.57000 0.9265000 59.45000 0.9239000 -0.8740000     1.308000  
1 1 1 2  3  40 o 86.89000 0.7610000 85.94000 1.068000  87.83000 1.085000  -1.884000      1.522000  
1 1 1 2  3  41 o 63.04000 0.5914000 62.70000 0.8330000 63.38000 0.8398000 -0.6814000     1.183000  
1 1 1 2  3  42 o 55.41000 0.6260000 55.33000 0.8835000 55.49000 0.8871000 -0.1527000     1.252000  
1 1 1 2  3  43 o 50.42000 0.5116000 50.05000 0.7235000 50.80000 0.7234000 -0.7458000     1.023000  
1 1 1 2  3  44 o 33.15000 0.5496000 32.73000 0.7816000 33.56000 0.7729000 -0.8233000     1.099000  
1 1 1 2  3  45 o 39.55000 0.5492000 38.99000 0.7738000 40.11000 0.7797000 -1.127000      1.098000  
1 1 1 2  3  46 o 41.41000 0.5207000 42.06000 0.6868000 40.76000 0.7827000 1.299000       1.041000  
1 1 1 2  3  47 o 20.13000 0.7026000 19.58000 1.093000  20.67000 0.8833000 -1.087000      1.405000  
1 1 1 2  3  48 o 23.70000 0.5747000 24.01000 0.8113000 23.40000 0.8140000 0.6177000      1.149000  
1 1 1 2  3  49 o 61.91000 0.5798000 61.86000 0.8201000 61.96000 0.8198000 -0.1061000     1.160000  
1 1 1 2  3  50 o 24.59000 0.5715000 23.60000 0.8277000 25.57000 0.7882000 -1.971000      1.143000  
1 1 1 2  3  51 o 13.37000 1.100000  13.18000 1.592000  13.56000 1.519000  -0.3749000     2.200000  
1 1 1 2  3  52 o 18.52000 0.8019000 18.78000 1.050000  18.25000 1.212000  0.5275000      1.604000  
1 1 1 2  3  53 o 16.63000 0.9397000 16.71000 1.324000  16.54000 1.333000  0.1670000      1.879000  
1 1 1 2  3  54 f 19.68000 0.8103000 19.74000 1.144000  19.62000 1.147000  0.1214000      1.621000  
1 1 1 2  3  55 o 14.73000 0.9660000 13.90000 1.456000  15.55000 1.270000  -1.651000      1.932000  
1 1 1 2  3  56 o 24.76000 0.6966000 24.74000 0.9094000 24.77000 1.055000  -0.3049000E-01 1.393000  
1 1 1 2  3  57 o 14.62000 1.183000  14.67000 1.656000  14.57000 1.690000  0.1010000      2.367000  
1 1 1 2  3  58 o 53.17000 0.5630000 53.70000 0.7991000 52.65000 0.7932000 1.044000       1.126000  
1 1 1 2  3  59 o 5.294000 1.638000  4.834000 2.208000  5.754000 2.421000  -0.9205000     3.277000  
1 1 1 2  3  60 o 3.777000 1.290000  3.938000 1.879000  3.617000 1.767000  0.3208000      2.579000  
1 1 1 2  3  61 o 10.29000 1.537000  9.702000 2.248000  10.88000 2.097000  -1.178000      3.074000  
1 1 1 2  3  62 o 11.46000 1.647000  11.14000 2.373000  11.78000 2.283000  -0.6435000     3.293000  
1 1 1 2  3  63 o 19.74000 1.009000  20.09000 1.396000  19.39000 1.458000  0.7061000      2.018000  
1 1 1 2  3  64 o 16.03000 1.574000  15.38000 2.340000  16.68000 2.106000  -1.299000      3.148000  
1 1 1 2  3  65 f 7.887000 2.478000  7.791000 3.514000  7.984000 3.495000  -0.1938000     4.956000  
1 1 1 2  3  66 o 18.88000 2.511000  17.62000 3.764000  20.14000 3.326000  -2.522000      5.022000  
1 1 1 2  4  0  o 234.1000 2.741000  234.1000 2.741000  234.1000 2.741000  0.000000       0.000000  
1 1 1 2  4  1  o 159.3000 1.320000  160.4000 1.878000  158.2000 1.855000  2.180000       2.640000  
1 1 1 2  4  2  o 88.96000 0.7669000 88.21000 0.9289000 89.70000 1.220000  -1.488000      1.534000  
1 1 1 2  4  3  o 108.6000 1.041000  106.3000 1.440000  111.0000 1.503000  -4.713000      2.082000  
1 1 1 2  4  4  o 495.1000 4.426000  487.4000 6.607000  502.8000 5.892000  -15.38000      8.852000  
1 1 1 2  4  5  o 165.9000 1.374000  165.9000 1.943000  165.9000 1.943000  0.6514000E-01  2.748000  
1 1 1 2  4  6  o 292.2000 2.419000  294.5000 3.450000  289.9000 3.393000  4.575000       4.839000  
1 1 1 2  4  7  o 178.5000 1.477000  179.2000 2.097000  177.8000 2.081000  1.388000       2.954000  
1 1 1 2  4  8  o 99.33000 0.8262000 100.2000 1.179000  98.46000 1.158000  1.752000       1.652000  
1 1 1 2  4  9  o 212.3000 1.818000  213.4000 2.885000  211.2000 2.213000  2.217000       3.636000  
1 1 1 2  4  10 o 206.5000 1.770000  208.5000 2.820000  204.4000 2.140000  4.047000       3.540000  
1 1 1 2  4  11 o 321.5000 2.754000  324.2000 4.383000  318.7000 3.336000  5.473000       5.508000  
1 1 1 2  4  12 o 188.5000 1.618000  191.4000 2.587000  185.7000 1.945000  5.719000       3.237000  
1 1 1 2  4  13 o 253.4000 2.265000  253.9000 3.430000  252.8000 2.957000  1.055000       4.529000  
1 1 1 2  4  14 o 41.81000 0.4182000 41.38000 0.6312000 42.25000 0.5488000 -0.8651000     0.8364000 
1 1 1 2  4  15 o 231.9000 2.217000  232.6000 3.144000  231.3000 3.127000  1.295000       4.434000  
1 1 1 2  4  16 o 324.9000 3.103000  325.0000 4.388000  324.9000 4.387000  0.9097000E-01  6.205000  
1 1 1 2  4  17 o 364.9000 3.018000  366.3000 4.284000  363.6000 4.251000  2.657000       6.035000  
1 1 1 2  4  18 o 132.3000 1.271000  133.1000 1.810000  131.5000 1.785000  1.663000       2.542000  
1 1 1 2  4  19 o 149.2000 1.432000  149.8000 2.036000  148.6000 2.015000  1.236000       2.865000  
1 1 1 2  4  20 o 218.3000 1.808000  220.1000 2.578000  216.4000 2.534000  3.694000       3.615000  
1 1 1 2  4  21 o 415.2000 3.969000  418.4000 5.655000  412.0000 5.570000  6.397000       7.938000  
1 1 1 2  4  22 o 120.1000 1.084000  120.2000 1.640000  119.9000 1.417000  0.3349000      2.168000  
1 1 1 2  4  23 o 256.4000 2.452000  254.1000 3.438000  258.7000 3.498000  -4.590000      4.905000  
1 1 1 2  4  24 o 53.29000 0.5742000 53.27000 0.8134000 53.32000 0.8105000 -0.4255000E-01 1.148000  
1 1 1 2  4  25 o 39.69000 0.4281000 39.76000 0.6077000 39.61000 0.6033000 0.1488000      0.8563000 
1 1 1 2  4  26 o 71.84000 0.7230000 71.87000 1.020000  71.80000 1.025000  0.6895000E-01  1.446000  
1 1 1 2  4  27 o 88.33000 0.8664000 88.62000 1.228000  88.05000 1.223000  0.5708000      1.733000  
1 1 1 2  4  28 o 73.94000 0.6407000 74.08000 0.9081000 73.80000 0.9040000 0.2814000      1.281000  
1 1 1 2  4  29 o 31.55000 0.4349000 31.40000 0.6177000 31.70000 0.6125000 -0.3008000     0.8699000 
1 1 1 2  4  30 o 148.1000 1.234000  146.6000 1.729000  149.6000 1.762000  -2.944000      2.469000  
1 1 1 2  4  31 o 216.3000 1.796000  215.3000 2.529000  217.4000 2.552000  -2.099000      3.593000  
1 1 1 2  4  32 o 83.47000 0.7202000 83.65000 1.021000  83.30000 1.016000  0.3487000      1.440000  
1 1 1 2  4  33 o 179.6000 1.727000  179.9000 2.446000  179.4000 2.438000  0.5641000      3.454000  
1 1 1 2  4  34 o 85.29000 0.7408000 85.12000 1.047000  85.46000 1.048000  -0.3421000     1.482000  
1 1 1 2  4  35 o 58.03000 0.7124000 59.57000 1.117000  56.49000 0.8851000 3.082000       1.425000  
1 1 1 2  4  36 o 61.27000 0.6159000 60.19000 0.7978000 62.36000 0.9384000 -2.169000      1.232000  
1 1 1 2  4  37 o 115.7000 1.126000  114.5000 1.577000  117.0000 1.606000  -2.453000      2.251000  
1 1 1 2  4  38 o 70.43000 0.7274000 70.79000 1.036000  70.08000 1.021000  0.7086000      1.455000  
1 1 1 2  4  39 o 83.96000 0.8455000 83.37000 1.188000  84.56000 1.204000  -1.190000      1.691000  
1 1 1 2  4  40 o 89.09000 0.7759000 89.00000 1.097000  89.18000 1.097000  -0.1833000     1.552000  
1 1 1 2  4  41 o 113.7000 0.9638000 113.5000 1.362000  113.9000 1.365000  -0.4223000     1.928000  
1 1 1 2  4  42 o 66.46000 0.6557000 66.28000 0.8534000 66.65000 0.9958000 -0.3708000     1.311000  
1 1 1 2  4  43 o 43.73000 0.5670000 43.50000 0.7995000 43.96000 0.8041000 -0.4647000     1.134000  
1 1 1 2  4  44 o 90.43000 0.7793000 90.02000 1.098000  90.84000 1.106000  -0.8247000     1.559000  
1 1 1 2  4  45 o 38.11000 0.5429000 37.68000 0.7679000 38.55000 0.7676000 -0.8698000     1.086000  
1 1 1 2  4  46 o 49.53000 0.5824000 49.46000 0.8231000 49.60000 0.8242000 -0.1393000     1.165000  
1 1 1 2  4  47 o 22.49000 0.5853000 22.19000 0.8383000 22.78000 0.8170000 -0.5911000     1.171000  
1 1 1 2  4  48 o 23.09000 0.6734000 22.66000 0.9768000 23.52000 0.9272000 -0.8591000     1.347000  
1 1 1 2  4  49 o 48.78000 0.5129000 48.27000 0.7229000 49.30000 0.7277000 -1.031000      1.026000  
1 1 1 2  4  50 o 40.29000 0.5660000 40.83000 0.8055000 39.76000 0.7954000 1.068000       1.132000  
1 1 1 2  4  51 o 18.69000 0.8101000 18.73000 1.156000  18.66000 1.135000  0.7059000E-01  1.620000  
1 1 1 2  4  52 o 21.29000 0.7010000 21.98000 0.9231000 20.60000 1.055000  1.378000       1.402000  
1 1 1 2  4  53 o 9.245000 1.590000  10.71000 2.055000  7.778000 2.428000  2.934000       3.181000  
1 1 1 2  4  54 o 29.54000 0.5942000 29.78000 0.9047000 29.30000 0.7707000 0.4717000      1.188000  
1 1 1 2  4  55 o 43.90000 0.5153000 44.12000 0.7296000 43.69000 0.7278000 0.4358000      1.031000  
1 1 1 2  4  56 o 20.53000 0.7250000 19.99000 1.051000  21.08000 0.9989000 -1.083000      1.450000  
1 1 1 2  4  57 o 8.084000 1.810000  7.833000 2.545000  8.336000 2.574000  -0.5031000     3.620000  
1 1 1 2  4  58 o 14.41000 1.223000  14.22000 1.739000  14.60000 1.721000  -0.3868000     2.447000  
1 1 1 2  4  59 o 13.34000 1.184000  13.10000 1.708000  13.58000 1.640000  -0.4825000     2.368000  
1 1 1 2  4  60 o 21.27000 0.8841000 20.66000 1.275000  21.88000 1.225000  -1.221000      1.768000  
1 1 1 2  4  61 o 14.89000 1.201000  15.56000 1.622000  14.21000 1.772000  1.343000       2.403000  
1 1 1 2  4  62 f 8.490000 1.875000  8.920000 2.640000  8.060000 2.664000  0.8603000      3.750000  
1 1 1 2  4  63 o 15.46000 1.603000  14.31000 2.475000  16.62000 2.039000  -2.308000      3.207000  
1 1 1 2  4  64 o 13.33000 2.689000  11.76000 4.027000  14.90000 3.565000  -3.135000      5.378000  
1 1 1 2  4  65 o 8.482000 2.600000  10.42000 4.138000  6.544000 3.151000  3.877000       5.201000  
1 1 1 2  4  66 o 22.66000 2.203000  22.85000 3.066000  22.46000 3.164000  0.3930000      4.406000  
1 1 1 2  5  0  o 143.5000 1.946000  143.5000 1.946000  143.5000 1.946000  -0.000000      0.000000  
1 1 1 2  5  1  o 160.6000 1.378000  159.4000 1.672000  161.9000 2.192000  -2.595000      2.756000  
1 1 1 2  5  2  o 188.2000 1.872000  181.7000 1.903000  194.7000 3.224000  -12.98000      3.744000  
1 1 1 2  5  3  o 186.8000 1.546000  185.0000 2.164000  188.6000 2.209000  -3.600000      3.093000  
1 1 1 2  5  4  o 61.23000 0.5166000 62.69000 0.7465000 59.77000 0.7143000 2.921000       1.033000  
1 1 1 2  5  5  o 82.42000 0.6881000 82.24000 0.9717000 82.60000 0.9745000 -0.3659000     1.376000  
1 1 1 2  5  6  o 50.46000 0.4331000 49.23000 0.5988000 51.70000 0.6259000 -2.475000      0.8662000 
1 1 1 2  5  7  o 170.5000 1.412000  172.0000 2.017000  168.9000 1.978000  3.170000       2.824000  
1 1 1 2  5  8  o 163.3000 1.354000  164.0000 1.926000  162.5000 1.904000  1.519000       2.708000  
1 1 1 2  5  9  o 156.4000 1.399000  158.7000 1.862000  154.1000 2.089000  4.539000       2.798000  
1 1 1 2  5  10 f 47.63000 0.5921000 47.84000 0.8473000 47.42000 0.8272000 0.4232000      1.184000  
1 1 1 2  5  11 o 201.2000 1.725000  203.6000 2.752000  198.9000 2.082000  4.657000       3.451000  
1 1 1 2  5  12 o 116.0000 0.9988000 117.0000 1.590000  115.1000 1.209000  1.882000       1.998000  
1 1 1 2  5  13 o 140.2000 1.208000  142.7000 1.937000  137.7000 1.445000  5.050000       2.416000  
1 1 1 2  5  14 o 292.5000 2.972000  294.5000 4.877000  290.5000 3.398000  3.966000       5.944000  
1 1 1 2  5  15 o 144.2000 1.545000  144.4000 2.398000  143.9000 1.950000  0.4915000      3.090000  
1 1 1 2  5  16 o 220.4000 1.824000  221.8000 2.596000  219.0000 2.563000  2.769000       3.648000  
1 1 1 2  5  17 f 402.6000 3.846000  405.6000 5.480000  399.6000 5.398000  5.976000       7.692000  
1 1 1 2  5  18 o 430.2000 4.112000  436.1000 5.895000  424.3000 5.735000  11.89000       8.224000  
1 1 1 2  5  19 o 114.3000 1.106000  115.7000 1.583000  112.9000 1.546000  2.792000       2.213000  
1 1 1 2  5  20 o 63.18000 0.5619000 63.08000 0.7969000 63.28000 0.7923000 -0.2039000     1.124000  
1 1 1 2  5  21 o 305.2000 2.525000  306.6000 3.588000  303.7000 3.553000  2.921000       5.050000  
1 1 1 2  5  22 o 101.4000 0.8532000 99.72000 1.188000  103.1000 1.225000  -3.342000      1.706000  
1 1 1 2  5  23 o 223.3000 1.850000  221.4000 2.597000  225.1000 2.636000  -3.694000      3.700000  
1 1 1 2  5  24 o 192.1000 1.842000  188.5000 2.558000  195.8000 2.652000  -7.328000      3.685000  
1 1 1 2  5  25 f 18.09000 0.6510000 17.57000 0.9322000 18.61000 0.9089000 -1.042000      1.302000  
1 1 1 2  5  26 o 216.2000 1.794000  213.8000 2.509000  218.7000 2.564000  -4.928000      3.588000  
1 1 1 2  5  27 o 78.86000 0.7832000 77.42000 1.088000  80.30000 1.127000  -2.880000      1.566000  
1 1 1 2  5  28 o 34.30000 0.5997000 33.34000 0.8426000 35.26000 0.8535000 -1.916000      1.199000  
1 1 1 2  5  29 o 185.5000 1.664000  185.4000 2.516000  185.5000 2.179000  -0.6944000E-01 3.328000  
1 1 1 2  5  30 o 97.06000 0.8902000 97.98000 1.356000  96.13000 1.154000  1.854000       1.780000  
1 1 1 2  5  31 o 92.44000 0.9108000 92.33000 1.288000  92.54000 1.289000  -0.2145000     1.822000  
1 1 1 2  5  32 o 230.6000 1.915000  230.2000 2.704000  231.1000 2.713000  -0.9322000     3.830000  
1 1 1 2  5  33 o 118.5000 0.9976000 117.9000 1.405000  119.0000 1.417000  -1.124000      1.995000  
1 1 1 2  5  34 o 79.35000 0.8005000 78.61000 1.125000  80.08000 1.139000  -1.475000      1.601000  
1 1 1 2  5  35 o 101.5000 0.9343000 99.79000 1.203000  103.3000 1.430000  -3.464000      1.869000  
1 1 1 2  5  36 o 58.83000 0.6371000 58.12000 0.8975000 59.53000 0.9045000 -1.415000      1.274000  
1 1 1 2  5  37 o 49.07000 0.5767000 48.61000 0.8173000 49.53000 0.8137000 -0.9170000     1.153000  
1 1 1 2  5  38 o 31.45000 0.5073000 32.11000 0.7106000 30.80000 0.7242000 1.307000       1.015000  
1 1 1 2  5  39 o 111.6000 0.9469000 111.1000 1.334000  112.0000 1.344000  -0.8668000     1.894000  
1 1 1 2  5  40 o 56.93000 0.6370000 56.82000 0.9052000 57.03000 0.8966000 -0.2048000     1.274000  
1 1 1 2  5  41 o 30.06000 0.5722000 29.74000 0.8244000 30.37000 0.7937000 -0.6234000     1.144000  
1 1 1 2  5  42 o 24.85000 0.5271000 25.03000 0.7465000 24.68000 0.7443000 0.3484000      1.054000  
1 1 1 2  5  43 o 30.10000 0.5323000 29.30000 0.6936000 30.89000 0.8076000 -1.584000      1.065000  
1 1 1 2  5  44 o 40.19000 0.5493000 40.43000 0.7734000 39.95000 0.7803000 0.4862000      1.099000  
1 1 1 2  5  45 o 35.78000 0.4727000 35.58000 0.6696000 35.98000 0.6674000 -0.3953000     0.9454000 
1 1 1 2  5  46 o 14.90000 0.9189000 15.39000 1.242000  14.41000 1.354000  0.9807000      1.838000  
1 1 1 2  5  47 o 45.45000 0.5652000 45.29000 0.7946000 45.60000 0.8039000 -0.3036000     1.130000  
1 1 1 2  5  48 o 30.16000 0.5007000 30.32000 0.7089000 30.01000 0.7072000 0.3154000      1.001000  
1 1 1 2  5  49 o 15.44000 0.8912000 15.67000 1.321000  15.22000 1.197000  0.4467000      1.782000  
1 1 1 2  5  50 o 33.60000 0.5757000 33.99000 0.8144000 33.21000 0.8139000 0.7795000      1.151000  
1 1 1 2  5  51 o 50.74000 0.5254000 50.56000 0.7420000 50.92000 0.7440000 -0.3591000     1.051000  
1 1 1 2  5  52 o 15.85000 0.9593000 16.06000 1.349000  15.65000 1.365000  0.4140000      1.919000  
1 1 1 2  5  53 o 18.44000 0.7529000 18.33000 1.066000  18.55000 1.063000  -0.2211000     1.506000  
1 1 1 2  5  54 o 22.28000 0.6476000 22.29000 0.9178000 22.27000 0.9138000 0.2731000E-01  1.295000  
1 1 1 2  5  55 o 6.935000 1.569000  8.269000 2.209000  5.600000 2.229000  2.669000       3.138000  
1 1 1 2  5  56 f 23.88000 0.6422000 23.24000 0.9263000 24.51000 0.8896000 -1.268000      1.284000  
1 1 1 2  5  57 o 9.837000 1.445000  10.11000 1.981000  9.560000 2.105000  0.5543000      2.890000  
1 1 1 2  5  58 o 15.61000 1.087000  15.90000 1.469000  15.32000 1.602000  0.5730000      2.174000  
1 1 1 2  5  59 o 16.52000 1.063000  16.61000 1.483000  16.42000 1.524000  0.1891000      2.126000  
1 1 1 2  5  60 o 10.39000 1.886000  9.629000 2.974000  11.14000 2.322000  -1.515000      3.773000  
1 1 1 2  5  61 o 17.77000 1.305000  17.32000 1.923000  18.23000 1.766000  -0.9110000     2.611000  
1 1 1 2  5  62 o 13.27000 1.783000  11.99000 2.775000  14.56000 2.241000  -2.569000      3.567000  
1 1 1 2  5  63 o 7.857000 2.451000  7.934000 3.510000  7.780000 3.422000  0.1540000      4.902000  
1 1 1 2  5  64 o 15.79000 2.660000  18.45000 3.511000  13.13000 3.996000  5.312000       5.319000  
1 1 1 2  5  65 o 11.09000 2.830000  13.22000 4.204000  8.962000 3.792000  4.263000       5.661000  
1 1 1 2  5  66 o 8.602000 2.717000  7.393000 3.503000  9.812000 4.153000  -2.419000      5.433000  
1 1 1 2  6  0  o 65.79000 0.9059000 65.79000 0.9059000 65.79000 0.9059000 -0.000000      0.000000  
1 1 1 2  6  1  o 186.0000 1.779000  186.6000 2.526000  185.3000 2.505000  1.293000       3.558000  
1 1 1 2  6  2  o 245.6000 2.035000  240.9000 2.824000  250.3000 2.930000  -9.445000      4.070000  
1 1 1 2  6  3  o 81.23000 0.6793000 80.24000 0.9490000 82.23000 0.9722000 -1.987000      1.359000  
1 1 1 2  6  4  o 88.89000 0.8029000 86.88000 1.024000  90.89000 1.237000  -4.019000      1.606000  
1 1 1 2  6  5  o 64.13000 0.5416000 64.71000 0.7716000 63.55000 0.7602000 1.162000       1.083000  
1 1 1 2  6  6  o 257.2000 2.129000  255.4000 2.990000  259.0000 3.032000  -3.616000      4.259000  
1 1 1 2  6  7  o 148.4000 1.230000  147.9000 1.734000  148.9000 1.744000  -0.9904000     2.459000  
1 1 1 2  6  8  f 295.3000 2.446000  297.2000 3.482000  293.5000 3.437000  3.689000       4.892000  
1 1 1 2  6  9  f 205.2000 1.699000  206.0000 2.413000  204.4000 2.392000  1.606000       3.398000  
1 1 1 2  6  10 o 244.6000 2.101000  249.1000 3.366000  240.1000 2.516000  8.984000       4.202000  
1 1 1 2  6  11 o 147.2000 1.267000  149.5000 2.025000  144.9000 1.522000  4.597000       2.533000  
1 1 1 2  6  12 o 140.0000 1.204000  141.4000 1.920000  138.6000 1.455000  2.818000       2.409000  
1 1 1 2  6  13 f 149.3000 1.513000  148.1000 2.458000  150.4000 1.763000  -2.307000      3.025000  
1 1 1 2  6  14 o 202.8000 2.062000  203.8000 3.378000  201.7000 2.366000  2.041000       4.124000  
1 1 1 2  6  15 o 169.4000 1.453000  170.2000 2.304000  168.7000 1.772000  1.419000       2.906000  
1 1 1 2  6  16 o 342.1000 4.008000  341.4000 5.658000  342.9000 5.678000  -1.539000      8.016000  
1 1 1 2  6  17 o 194.1000 3.223000  ?        ?         194.1000 3.223000  ?              ?         
1 1 1 2  6  18 o 55.03000 0.5548000 54.71000 0.8425000 55.35000 0.7220000 -0.6333000     1.110000  
1 1 1 2  6  19 o 66.18000 0.6743000 66.71000 0.9647000 65.65000 0.9425000 1.062000       1.349000  
1 1 1 2  6  20 o 478.7000 3.964000  480.9000 5.634000  476.5000 5.577000  4.389000       7.928000  
1 1 1 2  6  21 o 205.2000 1.700000  204.3000 2.394000  206.1000 2.415000  -1.785000      3.401000  
1 1 1 2  6  22 o 106.6000 0.8929000 106.0000 1.257000  107.1000 1.268000  -1.105000      1.786000  
1 1 1 2  6  23 o 151.1000 1.257000  149.2000 1.755000  153.1000 1.799000  -3.894000      2.513000  
1 1 1 2  6  24 o 147.8000 1.229000  146.8000 1.727000  148.8000 1.750000  -2.068000      2.459000  
1 1 1 2  6  25 o 100.9000 0.9181000 100.2000 1.192000  101.6000 1.396000  -1.440000      1.836000  
1 1 1 2  6  26 o 304.6000 2.920000  299.8000 4.065000  309.4000 4.194000  -9.664000      5.840000  
1 1 1 2  6  27 o 146.9000 1.320000  145.5000 1.980000  148.4000 1.747000  -2.903000      2.640000  
1 1 1 2  6  28 o 27.22000 0.4847000 28.06000 0.7301000 26.38000 0.6378000 1.686000       0.9694000 
1 1 1 2  6  29 o 90.36000 1.092000  90.14000 1.538000  90.57000 1.550000  -0.4294000     2.183000  
1 1 1 2  6  30 o 109.0000 0.9175000 107.8000 1.284000  110.2000 1.311000  -2.431000      1.835000  
1 1 1 2  6  31 o 60.41000 0.5521000 60.29000 0.7817000 60.53000 0.7799000 -0.2383000     1.104000  
1 1 1 2  6  32 o 167.1000 1.391000  166.9000 1.966000  167.2000 1.969000  -0.3268000     2.783000  
1 1 1 2  6  33 o 103.9000 1.019000  103.5000 1.437000  104.3000 1.444000  -0.7761000     2.037000  
1 1 1 2  6  34 o 50.40000 0.5883000 51.06000 0.8414000 49.74000 0.8225000 1.316000       1.177000  
1 1 1 2  6  35 o 124.2000 1.204000  123.8000 1.699000  124.6000 1.708000  -0.8877000     2.409000  
1 1 1 2  6  36 o 40.31000 0.5497000 40.44000 0.7833000 40.18000 0.7713000 0.2678000      1.099000  
1 1 1 2  6  37 o 35.04000 0.4843000 35.39000 0.6833000 34.70000 0.6865000 0.6918000      0.9686000 
1 1 1 2  6  38 o 60.67000 0.5722000 60.64000 0.8089000 60.71000 0.8096000 -0.7085000E-01 1.144000  
1 1 1 2  6  39 o 50.01000 0.5304000 50.35000 0.7539000 49.67000 0.7463000 0.6805000      1.061000  
1 1 1 2  6  40 o 20.11000 0.6593000 19.95000 0.9449000 20.28000 0.9197000 -0.3301000     1.319000  
1 1 1 2  6  41 o 60.50000 0.6474000 61.08000 0.9244000 59.91000 0.9068000 1.168000       1.295000  
1 1 1 2  6  42 o 69.48000 0.7167000 69.60000 1.018000  69.36000 1.009000  0.2386000      1.433000  
1 1 1 2  6  43 o 86.82000 0.7518000 87.11000 1.066000  86.53000 1.060000  0.5793000      1.504000  
1 1 1 2  6  44 o 37.34000 0.5172000 37.25000 0.6690000 37.43000 0.7888000 -0.1811000     1.034000  
1 1 1 2  6  45 o 42.02000 0.5612000 42.44000 0.7906000 41.60000 0.7967000 0.8481000      1.122000  
1 1 1 2  6  46 o 52.75000 0.5230000 52.30000 0.7364000 53.21000 0.7428000 -0.9088000     1.046000  
1 1 1 2  6  47 f 14.88000 0.9218000 14.85000 1.305000  14.91000 1.302000  -0.6504000E-01 1.844000  
1 1 1 2  6  48 o 27.91000 0.5817000 28.06000 0.8278000 27.76000 0.8174000 0.3039000      1.163000  
1 1 1 2  6  49 o 9.274000 1.512000  8.157000 2.309000  10.39000 1.953000  -2.234000      3.024000  
1 1 1 2  6  50 o 10.96000 1.129000  10.62000 1.646000  11.29000 1.547000  -0.6676000     2.258000  
1 1 1 2  6  51 o 10.06000 1.431000  10.01000 1.999000  10.11000 2.049000  -0.1018000     2.863000  
1 1 1 2  6  52 o 15.65000 0.9652000 15.27000 1.487000  16.03000 1.231000  -0.7605000     1.930000  
1 1 1 2  6  53 f 42.51000 0.5104000 42.05000 0.7221000 42.97000 0.7214000 -0.9221000     1.021000  
1 1 1 2  6  54 o 11.62000 1.229000  9.632000 2.007000  13.61000 1.418000  -3.973000      2.457000  
1 1 1 2  6  55 o 32.94000 0.5306000 32.59000 0.7564000 33.30000 0.7443000 -0.7184000     1.061000  
1 1 1 2  6  56 o 6.968000 1.620000  6.081000 2.288000  7.854000 2.295000  -1.773000      3.241000  
1 1 1 2  6  57 o 24.68000 0.6292000 24.64000 0.8937000 24.72000 0.8859000 -0.8171000E-01 1.258000  
1 1 1 2  6  58 o 19.97000 0.7636000 19.52000 1.110000  20.42000 1.049000  -0.8926000     1.527000  
1 1 1 2  6  59 o 28.28000 0.7140000 28.47000 0.9933000 28.10000 1.026000  0.3660000      1.428000  
1 1 1 2  6  60 o 10.08000 1.882000  9.609000 2.845000  10.55000 2.463000  -0.9377000     3.763000  
1 1 1 2  6  61 o 19.61000 1.595000  20.01000 2.698000  19.21000 1.701000  0.7999000      3.189000  
1 1 1 2  6  62 o 25.73000 1.680000  25.26000 2.468000  26.20000 2.280000  -0.9380000     3.360000  
1 1 1 2  6  63 o 6.688000 2.220000  6.059000 2.941000  7.316000 3.328000  -1.257000      4.441000  
1 1 1 2  6  64 o 14.07000 2.873000  15.62000 4.063000  12.52000 4.064000  3.100000       5.746000  
1 1 1 2  6  65 o 22.63000 2.200000  20.46000 3.459000  24.80000 2.720000  -4.339000      4.401000  
1 1 1 2  7  0  o 197.3000 2.314000  197.3000 2.314000  197.3000 2.314000  0.000000       0.000000  
1 1 1 2  7  1  o 210.4000 2.154000  215.5000 3.576000  205.3000 2.404000  10.25000       4.308000  
1 1 1 2  7  2  o 284.3000 2.817000  290.7000 4.823000  277.8000 2.910000  12.88000       5.633000  
1 1 1 2  7  3  o 106.0000 0.8817000 106.3000 1.250000  105.7000 1.243000  0.6175000      1.763000  
1 1 1 2  7  4  o 97.50000 0.8770000 97.83000 1.153000  97.17000 1.322000  0.6621000      1.754000  
1 1 1 2  7  5  o 139.4000 1.157000  139.7000 1.637000  139.2000 1.635000  0.4218000      2.314000  
1 1 1 2  7  6  o 181.2000 1.501000  177.3000 2.078000  185.0000 2.167000  -7.703000      3.003000  
1 1 1 2  7  7  o 240.6000 1.993000  238.0000 2.786000  243.2000 2.850000  -5.249000      3.985000  
1 1 1 2  7  8  o 236.0000 1.952000  235.5000 2.757000  236.4000 2.765000  -0.8139000     3.905000  
1 1 1 2  7  9  o 265.6000 2.197000  266.2000 3.116000  264.9000 3.099000  1.279000       4.395000  
1 1 1 2  7  10 o 391.8000 3.242000  395.1000 4.627000  388.5000 4.544000  6.590000       6.485000  
1 1 1 2  7  11 o 351.4000 3.016000  357.8000 4.833000  344.9000 3.610000  12.85000       6.032000  
1 1 1 2  7  12 o 187.1000 2.192000  ?        ?         187.1000 2.192000  ?              ?         
1 1 1 2  7  13 o 82.40000 0.8504000 82.97000 1.397000  81.82000 0.9702000 1.144000       1.701000  
1 1 1 2  7  14 o 274.7000 2.937000  275.5000 4.563000  273.8000 3.699000  1.629000       5.874000  
1 1 1 2  7  15 o 180.9000 2.467000  183.1000 4.301000  178.7000 2.418000  4.380000       4.934000  
1 1 1 2  7  16 f 570.5000 5.840000  582.0000 9.671000  559.0000 6.549000  23.00000       11.68000  
1 1 1 2  7  17 o 63.15000 0.6095000 63.59000 0.9310000 62.71000 0.7869000 0.8759000      1.219000  
1 1 1 2  7  18 o 291.9000 2.609000  291.6000 3.943000  292.1000 3.418000  -0.5225000     5.218000  
1 1 1 2  7  19 o 184.6000 1.811000  184.3000 3.059000  184.9000 1.938000  -0.5886000     3.621000  
1 1 1 2  7  20 o 176.4000 1.464000  174.6000 2.051000  178.2000 2.089000  -3.556000      2.928000  
1 1 1 2  7  21 o 96.34000 0.8115000 94.32000 1.126000  98.36000 1.168000  -4.036000      1.623000  
1 1 1 2  7  22 o 105.4000 0.9539000 104.3000 1.431000  106.5000 1.262000  -2.125000      1.908000  
1 1 1 2  7  23 o 125.9000 1.050000  124.6000 1.470000  127.2000 1.499000  -2.555000      2.100000  
1 1 1 2  7  24 f 139.8000 1.164000  138.3000 1.628000  141.3000 1.663000  -3.073000      2.328000  
1 1 1 2  7  25 o 270.0000 2.238000  266.4000 3.121000  273.7000 3.208000  -7.318000      4.476000  
1 1 1 2  7  26 o 89.57000 0.8242000 88.36000 1.062000  90.78000 1.261000  -2.414000      1.648000  
1 1 1 2  7  27 o 91.84000 0.9008000 90.26000 1.253000  93.43000 1.295000  -3.162000      1.802000  
1 1 1 2  7  28 o 81.67000 0.7554000 80.48000 1.130000  82.87000 1.003000  -2.392000      1.511000  
1 1 1 2  7  29 o 75.79000 0.7084000 75.49000 1.068000  76.09000 0.9306000 -0.6026000     1.417000  
1 1 1 2  7  30 o 118.9000 1.151000  118.5000 1.622000  119.3000 1.634000  -0.8205000     2.303000  
1 1 1 2  7  31 o 69.05000 0.6611000 69.47000 0.8694000 68.64000 0.9963000 0.8216000      1.322000  
1 1 1 2  7  32 o 60.60000 0.6547000 61.14000 0.9366000 60.05000 0.9151000 1.092000       1.309000  
1 1 1 2  7  33 o 36.63000 0.5518000 37.30000 0.7902000 35.95000 0.7706000 1.354000       1.104000  
1 1 1 2  7  34 o 90.56000 0.8947000 90.00000 1.261000  91.13000 1.270000  -1.128000      1.789000  
1 1 1 2  7  35 o 23.26000 0.6512000 23.40000 0.9299000 23.13000 0.9118000 0.2673000      1.302000  
1 1 1 2  7  36 o 106.0000 0.8979000 105.4000 1.263000  106.6000 1.276000  -1.249000      1.796000  
1 1 1 2  7  37 o 95.93000 0.8206000 96.03000 1.162000  95.83000 1.159000  0.2014000      1.641000  
1 1 1 2  7  38 o 97.97000 0.8395000 98.62000 1.195000  97.32000 1.180000  1.301000       1.679000  
1 1 1 2  7  39 o 56.39000 0.5549000 56.09000 0.7833000 56.69000 0.7862000 -0.5988000     1.110000  
1 1 1 2  7  40 o 47.89000 0.5016000 47.84000 0.7120000 47.93000 0.7069000 -0.9257000E-01 1.003000  
1 1 1 2  7  41 o 43.58000 0.4759000 43.97000 0.6755000 43.19000 0.6704000 0.7891000      0.9517000 
1 1 1 2  7  42 o 54.37000 0.5256000 54.54000 0.7457000 54.21000 0.7411000 0.3307000      1.051000  
1 1 1 2  7  43 o 64.68000 0.5901000 64.85000 0.8362000 64.51000 0.8328000 0.3474000      1.180000  
1 1 1 2  7  44 o 54.36000 0.6067000 54.42000 0.8606000 54.29000 0.8553000 0.1299000      1.213000  
1 1 1 2  7  45 o 39.85000 0.4797000 40.28000 0.6716000 39.42000 0.6852000 0.8585000      0.9595000 
1 1 1 2  7  46 o 8.541000 1.585000  8.888000 2.135000  8.194000 2.342000  0.6940000      3.169000  
1 1 1 2  7  47 o 40.28000 0.4779000 40.18000 0.6742000 40.38000 0.6776000 -0.1980000     0.9559000 
1 1 1 2  7  48 o 14.35000 1.180000  14.14000 1.729000  14.56000 1.605000  -0.4180000     2.359000  
1 1 1 2  7  49 o 10.89000 1.282000  10.73000 1.843000  11.05000 1.783000  -0.3179000     2.564000  
1 1 1 2  7  50 o 31.58000 0.5557000 31.79000 0.7874000 31.37000 0.7844000 0.4117000      1.111000  
1 1 1 2  7  51 o 27.45000 0.5325000 27.54000 0.7540000 27.37000 0.7522000 0.1719000      1.065000  
1 1 1 2  7  52 o 35.26000 0.5063000 34.92000 0.7157000 35.61000 0.7164000 -0.6945000     1.013000  
1 1 1 2  7  53 o 19.55000 0.7696000 19.83000 0.9899000 19.26000 1.179000  0.5652000      1.539000  
1 1 1 2  7  54 o 19.82000 0.6934000 19.91000 0.9792000 19.73000 0.9819000 0.1869000      1.387000  
1 1 1 2  7  55 o 7.376000 1.557000  8.598000 2.142000  6.155000 2.261000  2.443000       3.115000  
1 1 1 2  7  56 o 14.60000 0.9492000 14.84000 1.328000  14.36000 1.357000  0.4853000      1.898000  
1 1 1 2  7  57 o 27.74000 0.5969000 26.99000 0.8619000 28.48000 0.8261000 -1.494000      1.194000  
1 1 1 2  7  58 o 5.273000 1.568000  5.971000 2.352000  4.575000 2.074000  1.396000       3.135000  
1 1 1 2  7  59 o 21.29000 0.8749000 21.11000 1.250000  21.47000 1.225000  -0.3648000     1.750000  
1 1 1 2  7  60 o 8.302000 2.326000  7.466000 3.164000  9.139000 3.410000  -1.673000      4.652000  
1 1 1 2  7  61 o 11.89000 3.891000  ?        ?         11.89000 3.891000  ?              ?         
1 1 1 2  7  62 o 9.830000 2.661000  11.73000 4.007000  7.926000 3.501000  3.808000       5.321000  
1 1 1 2  7  63 o 16.64000 2.566000  15.70000 3.851000  17.57000 3.392000  -1.875000      5.132000  
1 1 1 2  7  64 o 7.474000 2.445000  8.996000 3.916000  5.952000 2.927000  3.044000       4.889000  
1 1 1 2  8  0  o 216.3000 2.534000  216.3000 2.534000  216.3000 2.534000  0.000000       0.000000  
1 1 1 2  8  1  o 304.8000 2.613000  306.4000 4.151000  303.3000 3.174000  3.092000       5.225000  
1 1 1 2  8  2  o 139.6000 1.413000  137.3000 2.282000  141.9000 1.666000  -4.539000      2.825000  
1 1 1 2  8  3  o 189.8000 1.629000  191.7000 2.596000  187.8000 1.967000  3.871000       3.257000  
1 1 1 2  8  4  o 164.2000 1.471000  165.0000 2.234000  163.3000 1.913000  1.754000       2.941000  
1 1 1 2  8  5  f 287.8000 2.383000  287.8000 3.369000  287.8000 3.373000  0.5954000E-01  4.767000  
1 1 1 2  8  6  o 110.3000 1.170000  103.3000 1.716000  117.3000 1.591000  -14.00000      2.340000  
1 1 1 2  8  7  o 284.2000 2.544000  282.7000 3.309000  285.8000 3.866000  -3.125000      5.088000  
1 1 1 2  8  8  o 345.4000 2.861000  340.2000 3.985000  350.7000 4.107000  -10.53000      5.723000  
1 1 1 2  8  9  o 49.45000 0.4363000 48.64000 0.6084000 50.27000 0.6255000 -1.632000      0.8726000 
1 1 1 2  8  10 o 647.5000 5.365000  646.6000 7.575000  648.4000 7.598000  -1.813000      10.73000  
1 1 1 2  8  11 o 464.5000 4.718000  465.5000 7.719000  463.4000 5.427000  2.021000       9.436000  
1 1 1 2  8  12 o 99.12000 1.428000  97.28000 2.306000  101.0000 1.685000  -3.699000      2.856000  
1 1 1 2  8  13 o 112.9000 0.9729000 112.5000 1.535000  113.2000 1.195000  -0.7280000     1.946000  
1 1 1 2  8  14 f 336.6000 3.427000  338.7000 5.621000  334.6000 3.924000  4.158000       6.855000  
1 1 1 2  8  15 o 203.2000 2.072000  205.2000 3.405000  201.3000 2.361000  3.884000       4.144000  
1 1 1 2  8  16 o 360.2000 3.080000  361.1000 4.881000  359.3000 3.759000  1.822000       6.160000  
1 1 1 2  8  17 o 181.8000 1.559000  182.6000 2.473000  180.9000 1.897000  1.659000       3.117000  
1 1 1 2  8  18 o 240.1000 2.056000  240.4000 3.255000  239.8000 2.512000  0.5929000      4.111000  
1 1 1 2  8  19 o 234.0000 2.001000  233.4000 3.161000  234.5000 2.456000  -1.068000      4.003000  
1 1 1 2  8  20 o 125.6000 1.079000  124.5000 1.696000  126.7000 1.335000  -2.253000      2.158000  
1 1 1 2  8  21 o 139.8000 1.200000  138.3000 1.885000  141.3000 1.487000  -3.005000      2.400000  
1 1 1 2  8  22 o 104.3000 0.9045000 104.0000 1.429000  104.6000 1.109000  -0.6265000     1.809000  
1 1 1 2  8  23 o 173.4000 1.555000  172.4000 2.341000  174.4000 2.047000  -1.987000      3.110000  
1 1 1 2  8  24 o 144.9000 1.302000  144.0000 1.958000  145.9000 1.717000  -1.936000      2.604000  
1 1 1 2  8  25 o 237.8000 2.279000  235.7000 3.193000  239.9000 3.253000  -4.221000      4.558000  
1 1 1 2  8  26 o 16.59000 0.5835000 17.05000 0.8097000 16.12000 0.8405000 0.9262000      1.167000  
1 1 1 2  8  27 o 98.55000 0.8993000 98.41000 1.174000  98.70000 1.362000  -0.2920000     1.799000  
1 1 1 2  8  28 o 74.99000 0.7515000 74.61000 1.058000  75.37000 1.068000  -0.7571000     1.503000  
1 1 1 2  8  29 o 115.3000 1.044000  114.3000 1.568000  116.3000 1.380000  -2.060000      2.088000  
1 1 1 2  8  30 o 173.4000 1.443000  170.6000 2.008000  176.1000 2.072000  -5.517000      2.886000  
1 1 1 2  8  31 o 83.90000 1.025000  84.28000 1.454000  83.52000 1.444000  0.7527000      2.049000  
1 1 1 2  8  32 o 248.4000 2.675000  246.9000 3.355000  249.9000 4.169000  -2.996000      5.351000  
1 1 1 2  8  33 o 127.1000 1.230000  125.9000 1.724000  128.3000 1.754000  -2.409000      2.459000  
1 1 1 2  8  34 o 14.84000 0.9390000 14.62000 1.362000  15.07000 1.293000  -0.4553000     1.878000  
1 1 1 2  8  35 o 99.32000 0.8452000 99.00000 1.193000  99.64000 1.198000  -0.6389000     1.690000  
1 1 1 2  8  36 o 53.38000 0.5257000 53.21000 0.7414000 53.55000 0.7455000 -0.3421000     1.051000  
1 1 1 2  8  37 o 43.97000 0.4950000 43.71000 0.6986000 44.23000 0.7015000 -0.5232000     0.9900000 
1 1 1 2  8  38 f 121.8000 1.028000  121.5000 1.451000  122.2000 1.458000  -0.6932000     2.057000  
1 1 1 2  8  39 o 106.7000 0.9078000 106.8000 1.286000  106.5000 1.282000  0.2508000      1.816000  
1 1 1 2  8  40 o 8.873000 1.345000  9.286000 1.838000  8.460000 1.963000  0.8258000      2.689000  
1 1 1 2  8  41 o 89.67000 0.7715000 89.33000 1.088000  90.01000 1.094000  -0.6779000     1.543000  
1 1 1 2  8  42 o 10.15000 1.151000  10.59000 1.536000  9.716000 1.715000  0.8756000      2.302000  
1 1 1 2  8  43 o 72.89000 0.6454000 73.15000 0.9152000 72.64000 0.9103000 0.5086000      1.291000  
1 1 1 2  8  44 o 35.11000 0.4685000 34.60000 0.6606000 35.61000 0.6646000 -1.009000      0.9371000 
1 1 1 2  8  45 o 62.48000 0.5783000 61.85000 0.8123000 63.11000 0.8234000 -1.263000      1.157000  
1 1 1 2  8  46 o 27.98000 0.5841000 28.28000 0.8120000 27.69000 0.8400000 0.5887000      1.168000  
1 1 1 2  8  47 o 25.29000 0.7867000 25.26000 1.097000  25.32000 1.128000  -0.6298000E-01 1.573000  
1 1 1 2  8  48 o 30.85000 0.5300000 30.60000 0.8021000 31.10000 0.6930000 -0.4979000     1.060000  
1 1 1 2  8  49 o 27.64000 0.7137000 28.63000 0.9994000 26.66000 1.019000  1.971000       1.427000  
1 1 1 2  8  50 o 26.26000 0.6240000 26.55000 0.8792000 25.98000 0.8858000 0.5700000      1.248000  
1 1 1 2  8  51 o 7.246000 1.580000  7.555000 2.221000  6.937000 2.249000  0.6183000      3.161000  
1 1 1 2  8  52 o 20.01000 0.6920000 19.96000 0.9735000 20.07000 0.9838000 -0.1156000     1.384000  
1 1 1 2  8  53 o 8.192000 1.538000  8.077000 2.178000  8.307000 2.171000  -0.2292000     3.076000  
1 1 1 2  8  54 o 42.89000 0.5087000 43.09000 0.7208000 42.69000 0.7178000 0.3974000      1.017000  
1 1 1 2  8  55 o 34.58000 0.6013000 34.42000 0.8587000 34.74000 0.8419000 -0.3240000     1.203000  
1 1 1 2  8  56 o 12.23000 1.183000  10.73000 1.872000  13.74000 1.447000  -3.010000      2.366000  
1 1 1 2  8  57 o 6.567000 1.672000  6.430000 2.364000  6.705000 2.364000  -0.2749000     3.343000  
1 1 1 2  8  58 o 18.73000 0.9825000 19.12000 1.387000  18.35000 1.392000  0.7612000      1.965000  
1 1 1 2  8  59 o 11.80000 1.886000  12.24000 2.621000  11.37000 2.712000  0.8645000      3.772000  
1 1 1 2  8  60 o 9.066000 2.594000  8.027000 3.518000  10.10000 3.812000  -2.078000      5.187000  
1 1 1 2  8  62 o 15.81000 3.678000  ?        ?         15.81000 3.678000  ?              ?         
1 1 1 2  8  63 o 26.75000 2.395000  ?        ?         26.75000 2.395000  ?              ?         
1 1 1 2  9  0  o 208.0000 2.816000  208.0000 2.816000  208.0000 2.816000  0.000000       0.000000  
1 1 1 2  9  1  o 42.30000 0.4082000 41.94000 0.6141000 42.67000 0.5379000 -0.7256000     0.8164000 
1 1 1 2  9  2  o 243.0000 2.086000  246.0000 3.332000  240.0000 2.511000  6.050000       4.173000  
1 1 1 2  9  3  o 153.3000 1.500000  152.4000 2.527000  154.3000 1.619000  -1.886000      3.001000  
1 1 1 2  9  4  o 160.5000 1.376000  161.8000 2.190000  159.2000 1.668000  2.649000       2.753000  
1 1 1 2  9  5  o 338.4000 3.301000  334.9000 5.547000  341.9000 3.580000  -7.050000      6.602000  
1 1 1 2  9  6  o 232.3000 2.077000  231.8000 3.133000  232.8000 2.728000  -1.024000      4.154000  
1 1 1 2  9  7  o 240.0000 1.989000  237.5000 2.780000  242.6000 2.844000  -5.116000      3.977000  
1 1 1 2  9  8  o 169.3000 1.813000  170.0000 2.818000  168.5000 2.280000  1.527000       3.625000  
1 1 1 2  9  9  o 171.9000 1.645000  171.0000 2.314000  172.8000 2.339000  -1.841000      3.291000  
1 1 1 2  9  10 o 161.9000 1.740000  163.6000 2.718000  160.3000 2.175000  3.390000       3.481000  
1 1 1 2  9  11 o 249.9000 2.675000  250.0000 4.145000  249.8000 3.381000  0.1705000      5.349000  
1 1 1 2  9  12 o 125.7000 1.247000  127.5000 2.125000  123.8000 1.306000  3.642000       2.494000  
1 1 1 2  9  13 f 263.9000 2.682000  264.9000 4.392000  262.9000 3.080000  2.000000       5.364000  
1 1 1 2  9  14 o 160.0000 1.633000  161.1000 2.681000  158.8000 1.864000  2.283000       3.266000  
1 1 1 2  9  15 o 367.4000 3.141000  366.8000 4.960000  368.1000 3.856000  -1.323000      6.282000  
1 1 1 2  9  16 o 41.30000 0.4501000 41.36000 0.7281000 41.25000 0.5294000 0.1063000      0.9002000 
1 1 1 2  9  17 o 310.9000 2.655000  310.0000 4.189000  311.9000 3.263000  -1.933000      5.310000  
1 1 1 2  9  18 o 169.3000 1.450000  168.4000 2.284000  170.2000 1.785000  -1.759000      2.899000  
1 1 1 2  9  19 o 202.2000 1.730000  201.7000 2.733000  202.6000 2.123000  -0.8759000     3.460000  
1 1 1 2  9  20 o 167.2000 1.432000  166.4000 2.258000  167.9000 1.762000  -1.473000      2.864000  
1 1 1 2  9  21 o 82.09000 0.7216000 81.86000 1.141000  82.32000 0.8842000 -0.4654000     1.443000  
1 1 1 2  9  22 o 77.61000 0.6847000 76.56000 1.074000  78.66000 0.8498000 -2.101000      1.369000  
1 1 1 2  9  23 o 237.9000 2.129000  236.2000 3.200000  239.5000 2.808000  -3.227000      4.258000  
1 1 1 2  9  24 o 227.3000 1.941000  223.9000 3.034000  230.7000 2.421000  -6.818000      3.882000  
1 1 1 2  9  25 o 112.5000 0.9709000 110.4000 1.516000  114.6000 1.213000  -4.219000      1.942000  
1 1 1 2  9  26 o 128.1000 1.153000  126.1000 1.722000  130.1000 1.534000  -4.006000      2.306000  
1 1 1 2  9  27 f 150.1000 1.250000  147.9000 1.745000  152.3000 1.792000  -4.418000      2.501000  
1 1 1 2  9  28 o 187.5000 1.558000  185.6000 2.181000  189.3000 2.225000  -3.689000      3.116000  
1 1 1 2  9  29 o 36.40000 0.5811000 35.95000 0.9015000 36.86000 0.7334000 -0.9105000     1.162000  
1 1 1 2  9  30 o 42.90000 0.9335000 ?        ?         42.90000 0.9335000 ?              ?         
1 1 1 2  9  31 o 60.67000 0.7361000 59.89000 1.141000  61.45000 0.9308000 -1.557000      1.472000  
1 1 1 2  9  32 o 187.9000 2.215000  186.8000 3.113000  189.1000 3.151000  -2.290000      4.429000  
1 1 1 2  9  33 o 39.06000 0.6663000 39.81000 0.9472000 38.30000 0.9375000 1.509000       1.333000  
1 1 1 2  9  34 o 154.0000 1.285000  153.4000 1.811000  154.6000 1.825000  -1.243000      2.571000  
1 1 1 2  9  35 o 144.6000 1.209000  144.3000 1.707000  144.9000 1.712000  -0.5398000     2.417000  
1 1 1 2  9  36 o 92.71000 0.7966000 92.64000 1.126000  92.78000 1.127000  -0.1415000     1.593000  
1 1 1 2  9  37 f 80.69000 0.7090000 80.25000 0.9986000 81.13000 1.007000  -0.8806000     1.418000  
1 1 1 2  9  38 o 89.84000 0.7766000 89.80000 1.098000  89.88000 1.098000  -0.7649000E-01 1.553000  
1 1 1 2  9  39 o 59.66000 0.5616000 59.94000 0.7968000 59.38000 0.7917000 0.5636000      1.123000  
1 1 1 2  9  40 o 73.78000 0.6512000 73.69000 0.9204000 73.87000 0.9216000 -0.1760000     1.302000  
1 1 1 2  9  41 o 61.66000 0.5668000 62.21000 0.8070000 61.12000 0.7961000 1.089000       1.134000  
1 1 1 2  9  42 o 47.84000 0.4894000 47.14000 0.6868000 48.55000 0.6972000 -1.407000      0.9787000 
1 1 1 2  9  43 o 58.90000 0.5509000 58.95000 0.7791000 58.84000 0.7791000 0.1088000      1.102000  
1 1 1 2  9  44 o 20.19000 0.6032000 21.22000 0.8142000 19.17000 0.8903000 2.054000       1.206000  
1 1 1 2  9  45 f 16.06000 0.7425000 17.13000 0.9752000 15.00000 1.120000  2.126000       1.485000  
1 1 1 2  9  46 o 20.54000 0.7088000 20.89000 0.9975000 20.19000 1.007000  0.6983000      1.418000  
1 1 1 2  9  47 o 30.15000 0.5008000 29.97000 0.7069000 30.32000 0.7095000 -0.3468000     1.002000  
1 1 1 2  9  48 o 16.06000 1.596000  ?        ?         16.06000 1.596000  ?              ?         
1 1 1 2  9  49 o 13.68000 0.9879000 14.23000 1.426000  13.12000 1.367000  1.108000       1.976000  
1 1 1 2  9  50 o 19.27000 0.7413000 19.45000 1.115000  19.09000 0.9770000 0.3680000      1.483000  
1 1 1 2  9  51 o 11.98000 1.300000  11.35000 1.950000  12.61000 1.721000  -1.261000      2.601000  
1 1 1 2  9  52 o 34.86000 0.5099000 35.18000 0.7175000 34.55000 0.7247000 0.6390000      1.020000  
1 1 1 2  9  53 o 22.30000 0.6453000 22.23000 0.9084000 22.37000 0.9167000 -0.1412000     1.291000  
1 1 1 2  9  54 o 38.09000 0.5162000 37.23000 0.7316000 38.95000 0.7285000 -1.716000      1.032000  
1 1 1 2  9  55 o 7.184000 1.615000  7.954000 2.269000  6.414000 2.297000  1.540000       3.229000  
1 1 1 2  9  56 o 32.55000 0.5486000 32.31000 0.7739000 32.80000 0.7777000 -0.4948000     1.097000  
1 1 1 2  9  57 o 6.134000 1.801000  5.736000 2.411000  6.533000 2.676000  -0.7968000     3.602000  
1 1 1 2  9  58 o 23.78000 1.005000  23.91000 1.457000  23.66000 1.386000  0.2530000      2.011000  
1 1 1 2  9  59 o 18.16000 2.977000  ?        ?         18.16000 2.977000  ?              ?         
1 1 1 2  9  60 o 13.05000 3.889000  ?        ?         13.05000 3.889000  ?              ?         
1 1 1 2  9  61 o 8.419000 3.602000  ?        ?         8.419000 3.602000  ?              ?         
1 1 1 2  10 0  o 277.2000 3.746000  277.2000 3.746000  277.2000 3.746000  -0.000000      0.000000  
1 1 1 2  10 1  o 217.7000 2.124000  215.2000 3.565000  220.2000 2.308000  -4.970000      4.247000  
1 1 1 2  10 2  o 107.1000 1.088000  106.2000 1.766000  108.0000 1.271000  -1.798000      2.176000  
1 1 1 2  10 3  f 231.2000 2.262000  230.6000 3.817000  231.9000 2.428000  -1.268000      4.523000  
1 1 1 2  10 4  o 393.5000 3.856000  393.6000 6.522000  393.5000 4.116000  0.1315000      7.712000  
1 1 1 2  10 5  o 214.0000 1.839000  217.8000 2.944000  210.3000 2.204000  7.497000       3.678000  
1 1 1 2  10 6  o 94.22000 0.8158000 95.18000 1.300000  93.25000 0.9853000 1.936000       1.632000  
1 1 1 2  10 7  o 33.11000 0.4640000 31.28000 0.7302000 34.93000 0.5728000 -3.648000      0.9281000 
1 1 1 2  10 8  o 392.1000 3.508000  387.6000 5.253000  396.5000 4.651000  -8.894000      7.016000  
1 1 1 2  10 9  o 149.7000 1.436000  145.5000 1.973000  153.8000 2.087000  -8.295000      2.872000  
1 1 1 2  10 10 o 219.6000 2.103000  215.6000 2.918000  223.6000 3.030000  -7.940000      4.206000  
1 1 1 2  10 11 o 120.6000 1.007000  121.3000 1.432000  119.9000 1.416000  1.433000       2.014000  
1 1 1 2  10 12 o 248.1000 2.523000  249.5000 4.135000  246.7000 2.894000  2.772000       5.047000  
1 1 1 2  10 13 o 169.6000 1.730000  170.9000 2.838000  168.4000 1.978000  2.421000       3.459000  
1 1 1 2  10 14 o 372.0000 3.184000  372.1000 5.037000  371.9000 3.897000  0.1389000      6.368000  
1 1 1 2  10 15 o 168.7000 1.713000  167.4000 2.783000  170.0000 1.998000  -2.594000      3.426000  
1 1 1 2  10 16 o 191.8000 1.948000  191.6000 3.180000  192.0000 2.251000  -0.3563000     3.896000  
1 1 1 2  10 17 o 44.54000 0.5736000 45.07000 0.9288000 44.02000 0.6734000 1.057000       1.147000  
1 1 1 2  10 18 o 174.1000 1.489000  172.6000 2.341000  175.5000 1.842000  -2.831000      2.979000  
1 1 1 2  10 19 o 130.4000 1.123000  130.4000 1.776000  130.4000 1.373000  -0.1956000E-01 2.245000  
1 1 1 2  10 20 o 135.1000 1.218000  135.9000 1.853000  134.3000 1.582000  1.572000       2.436000  
1 1 1 2  10 21 o 70.46000 0.6268000 69.36000 0.9828000 71.55000 0.7783000 -2.198000      1.254000  
1 1 1 2  10 22 o 107.7000 0.9305000 106.7000 1.463000  108.6000 1.150000  -1.886000      1.861000  
1 1 1 2  10 23 f 89.93000 0.7847000 88.87000 1.232000  90.99000 0.9719000 -2.120000      1.569000  
1 1 1 2  10 24 o 32.97000 0.5014000 33.02000 0.8648000 32.92000 0.5076000 0.9648000E-01  1.003000  
1 1 1 2  10 25 o 92.90000 0.9336000 93.24000 1.582000  92.56000 0.9914000 0.6794000      1.867000  
1 1 1 2  10 26 o 245.5000 2.098000  242.7000 3.289000  248.3000 2.605000  -5.629000      4.195000  
1 1 1 2  10 27 o 25.02000 0.5692000 25.58000 0.9692000 24.46000 0.5970000 1.126000       1.138000  
1 1 1 2  10 28 o 199.6000 1.709000  197.9000 2.687000  201.3000 2.113000  -3.339000      3.418000  
1 1 1 2  10 29 o 37.45000 0.5749000 37.80000 0.9072000 37.09000 0.7063000 0.7079000      1.150000  
1 1 1 2  10 30 o 129.2000 1.535000  128.1000 2.154000  130.3000 2.188000  -2.172000      3.070000  
1 1 1 2  10 31 o 200.7000 2.364000  201.4000 3.356000  200.0000 3.330000  1.388000       4.728000  
1 1 1 2  10 32 o 152.1000 1.465000  151.5000 2.065000  152.8000 2.080000  -1.320000      2.931000  
1 1 1 2  10 33 o 194.5000 1.869000  194.2000 2.640000  194.7000 2.648000  -0.4767000     3.739000  
1 1 1 2  10 34 o 35.06000 0.6094000 34.04000 0.7812000 36.08000 0.9356000 -2.039000      1.219000  
1 1 1 2  10 35 o 61.99000 0.5716000 60.36000 0.7932000 63.61000 0.8234000 -3.256000      1.143000  
1 1 1 2  10 36 o 76.11000 0.6716000 76.04000 0.9501000 76.18000 0.9495000 -0.1361000     1.343000  
1 1 1 2  10 37 o 71.28000 0.6415000 71.27000 0.9079000 71.29000 0.9066000 -0.1626000E-01 1.283000  
1 1 1 2  10 38 o 35.68000 0.4791000 35.29000 0.6763000 36.07000 0.6787000 -0.7792000     0.9581000 
1 1 1 2  10 39 o 9.865000 1.185000  8.738000 1.857000  10.99000 1.473000  -2.253000      2.370000  
1 1 1 2  10 40 o 43.54000 0.4749000 43.12000 0.6669000 43.96000 0.6762000 -0.8425000     0.9498000 
1 1 1 2  10 41 o 67.12000 0.6030000 68.21000 0.8639000 66.03000 0.8414000 2.179000       1.206000  
1 1 1 2  10 42 o 58.37000 0.5455000 58.12000 0.7703000 58.63000 0.7728000 -0.5158000     1.091000  
1 1 1 2  10 43 o 23.85000 0.5746000 23.85000 0.8685000 23.85000 0.7525000 0.5898000E-02  1.149000  
1 1 1 2  10 44 o 18.23000 0.6561000 18.72000 0.9013000 17.73000 0.9538000 0.9901000      1.312000  
1 1 1 2  10 45 o 46.01000 0.5644000 45.99000 0.7989000 46.03000 0.7976000 -0.3196000E-01 1.129000  
1 1 1 2  10 46 o 71.30000 0.6398000 71.59000 0.9079000 71.00000 0.9016000 0.5942000      1.280000  
1 1 1 2  10 47 o 51.11000 0.5909000 51.00000 0.8353000 51.22000 0.8359000 -0.2193000     1.182000  
1 1 1 2  10 48 o 32.53000 0.4918000 32.74000 0.6894000 32.31000 0.7015000 0.4361000      0.9836000 
1 1 1 2  10 49 o 23.43000 0.6819000 23.29000 0.9483000 23.56000 0.9801000 -0.2654000     1.364000  
1 1 1 2  10 50 o 22.75000 0.8620000 22.11000 1.228000  23.40000 1.210000  -1.290000      1.724000  
1 1 1 2  10 51 o 7.630000 1.505000  9.361000 2.008000  5.898000 2.244000  3.463000       3.011000  
1 1 1 2  10 52 o 21.98000 0.7371000 22.22000 1.027000  21.74000 1.058000  0.4814000      1.474000  
1 1 1 2  10 53 o 23.41000 0.6252000 24.05000 0.8719000 22.77000 0.8964000 1.276000       1.250000  
1 1 1 2  10 54 o 20.32000 0.7853000 18.92000 1.238000  21.73000 0.9667000 -2.810000      1.571000  
1 1 1 2  10 55 o 19.73000 0.8182000 19.47000 1.244000  19.99000 1.064000  -0.5176000     1.636000  
1 1 1 2  10 56 o 5.907000 1.828000  5.160000 2.487000  6.654000 2.679000  -1.494000      3.656000  
1 1 1 2  10 57 o 8.112000 2.196000  8.286000 3.318000  7.938000 2.876000  0.3477000      4.391000  
1 1 1 2  10 58 o 33.28000 1.728000  ?        ?         33.28000 1.728000  ?              ?         
1 1 1 2  10 59 o 12.36000 3.947000  ?        ?         12.36000 3.947000  ?              ?         
1 1 1 2  10 60 o 18.57000 3.188000  ?        ?         18.57000 3.188000  ?              ?         
1 1 1 2  11 0  o 177.5000 2.081000  177.5000 2.081000  177.5000 2.081000  0.000000       0.000000  
1 1 1 2  11 1  f 309.9000 2.771000  311.1000 4.205000  308.8000 3.610000  2.258000       5.542000  
1 1 1 2  11 2  o 343.6000 2.947000  347.6000 4.702000  339.6000 3.552000  8.012000       5.893000  
1 1 1 2  11 3  o 336.9000 2.886000  339.0000 4.588000  334.8000 3.503000  4.247000       5.773000  
1 1 1 2  11 4  o 73.15000 0.6715000 72.78000 1.012000  73.52000 0.8830000 -0.7400000     1.343000  
1 1 1 2  11 5  o 93.33000 0.8097000 94.46000 1.292000  92.20000 0.9764000 2.257000       1.619000  
1 1 1 2  11 6  o 167.5000 1.437000  168.4000 2.280000  166.6000 1.750000  1.836000       2.874000  
1 1 1 2  11 7  o 99.62000 1.022000  99.47000 1.669000  99.77000 1.179000  -0.2995000     2.044000  
1 1 1 2  11 8  o 312.6000 3.154000  307.1000 5.088000  318.0000 3.727000  -10.94000      6.307000  
1 1 1 2  11 9  o 115.5000 1.574000  ?        ?         115.5000 1.574000  ?              ?         
1 1 1 2  11 10 o 217.8000 1.949000  215.9000 2.926000  219.8000 2.576000  -3.880000      3.899000  
1 1 1 2  11 11 o 135.2000 1.302000  137.6000 1.876000  132.7000 1.808000  4.857000       2.605000  
1 1 1 2  11 12 o 218.4000 1.963000  220.6000 2.989000  216.1000 2.544000  4.577000       3.925000  
1 1 1 2  11 13 o 145.5000 1.251000  146.2000 1.985000  144.7000 1.524000  1.413000       2.503000  
1 1 1 2  11 14 o 238.8000 2.043000  236.4000 3.205000  241.2000 2.534000  -4.819000      4.086000  
1 1 1 2  11 15 o 109.2000 0.9442000 109.4000 1.496000  109.0000 1.152000  0.4249000      1.888000  
1 1 1 2  11 16 o 254.6000 2.180000  254.6000 3.447000  254.6000 2.670000  0.4684000E-02  4.360000  
1 1 1 2  11 17 o 121.8000 1.049000  121.5000 1.657000  122.0000 1.286000  -0.5029000     2.097000  
1 1 1 2  11 18 f 231.2000 2.072000  232.2000 3.144000  230.2000 2.700000  1.968000       4.144000  
1 1 1 2  11 19 o 103.0000 1.058000  102.3000 1.724000  103.7000 1.229000  -1.382000      2.117000  
1 1 1 2  11 20 o 248.2000 2.122000  246.4000 3.338000  250.0000 2.622000  -3.672000      4.244000  
1 1 1 2  11 21 o 129.7000 1.112000  127.3000 1.735000  132.1000 1.391000  -4.769000      2.224000  
1 1 1 2  11 22 o 135.7000 1.167000  134.1000 1.830000  137.2000 1.448000  -3.065000      2.333000  
1 1 1 2  11 23 f 141.9000 1.218000  140.5000 1.912000  143.2000 1.509000  -2.746000      2.436000  
1 1 1 2  11 24 o 154.5000 1.323000  152.2000 2.070000  156.7000 1.648000  -4.536000      2.646000  
1 1 1 2  11 25 o 147.6000 1.265000  145.1000 1.976000  150.2000 1.579000  -5.083000      2.529000  
1 1 1 2  11 26 o 119.9000 1.033000  118.2000 1.618000  121.6000 1.286000  -3.448000      2.066000  
1 1 1 2  11 27 o 80.18000 0.7131000 80.09000 1.128000  80.28000 0.8730000 -0.1960000     1.426000  
1 1 1 2  11 28 o 162.4000 1.655000  161.7000 2.697000  163.2000 1.920000  -1.464000      3.311000  
1 1 1 2  11 29 o 239.9000 2.441000  238.5000 3.976000  241.3000 2.833000  -2.726000      4.881000  
1 1 1 2  11 30 o 71.93000 1.027000  ?        ?         71.93000 1.027000  ?              ?         
1 1 1 2  11 31 o 112.5000 1.227000  113.7000 1.918000  111.2000 1.532000  2.448000       2.455000  
1 1 1 2  11 32 o 142.3000 1.375000  142.5000 1.947000  142.2000 1.943000  0.2394000      2.751000  
1 1 1 2  11 33 o 98.02000 0.9025000 98.89000 1.376000  97.15000 1.169000  1.747000       1.805000  
1 1 1 2  11 34 o 72.51000 0.7644000 72.92000 1.296000  72.09000 0.8103000 0.8294000      1.529000  
1 1 1 2  11 35 o 79.54000 0.8562000 79.47000 1.397000  79.61000 0.9898000 -0.1456000     1.712000  
1 1 1 2  11 36 o 30.74000 0.7374000 28.71000 1.092000  32.77000 0.9914000 -4.067000      1.475000  
1 1 1 2  11 37 o 3.381000 1.160000  4.017000 1.872000  2.745000 1.371000  1.272000       2.320000  
1 1 1 2  11 38 o 51.08000 0.5452000 51.39000 0.8289000 50.78000 0.7085000 0.6121000      1.090000  
1 1 1 2  11 39 o 79.57000 0.7511000 80.32000 1.145000  78.83000 0.9726000 1.491000       1.502000  
1 1 1 2  11 40 o 16.15000 0.7585000 16.58000 1.129000  15.72000 1.013000  0.8560000      1.517000  
1 1 1 2  11 41 o 38.84000 0.5001000 39.25000 0.7600000 38.42000 0.6502000 0.8269000      1.000000  
1 1 1 2  11 42 o 64.55000 0.6362000 64.32000 0.9618000 64.77000 0.8331000 -0.4438000     1.272000  
1 1 1 2  11 43 o 27.90000 0.5342000 27.47000 0.8102000 28.33000 0.6965000 -0.8556000     1.068000  
1 1 1 2  11 44 o 39.58000 0.6132000 39.52000 0.9565000 39.64000 0.7675000 -0.1155000     1.226000  
1 1 1 2  11 45 o 37.58000 0.5125000 37.80000 0.7720000 37.36000 0.6742000 0.4394000      1.025000  
1 1 1 2  11 46 o 40.98000 0.6126000 40.78000 0.9497000 41.18000 0.7742000 -0.4055000     1.225000  
1 1 1 2  11 47 o 22.60000 0.6353000 22.29000 0.9639000 22.92000 0.8277000 -0.6287000     1.271000  
1 1 1 2  11 48 o 46.17000 0.5273000 46.07000 0.8196000 46.27000 0.6637000 -0.1980000     1.055000  
1 1 1 2  11 49 o 6.114000 1.597000  6.193000 2.331000  6.036000 2.184000  0.1571000      3.194000  
1 1 1 2  11 50 o 32.71000 0.5813000 32.53000 0.8414000 32.89000 0.8024000 -0.3616000     1.163000  
1 1 1 2  11 51 o 45.39000 0.6016000 45.24000 0.8486000 45.55000 0.8530000 -0.3124000     1.203000  
1 1 1 2  11 52 o 28.81000 0.6950000 28.52000 1.096000  29.10000 0.8552000 -0.5808000     1.390000  
1 1 1 2  11 53 o 23.54000 0.7983000 23.73000 1.244000  23.35000 1.001000  0.3765000      1.597000  
1 1 1 2  11 54 o 4.056000 1.364000  4.499000 2.068000  3.613000 1.780000  0.8867000      2.728000  
1 1 1 2  11 55 o 42.18000 0.9376000 41.72000 1.533000  42.64000 1.080000  -0.9242000     1.875000  
1 1 1 2  11 56 o 22.53000 1.216000  22.82000 1.966000  22.24000 1.430000  0.5809000      2.431000  
1 1 1 2  11 57 o 29.44000 1.740000  ?        ?         29.44000 1.740000  ?              ?         
1 1 1 2  11 58 o 8.312000 3.423000  ?        ?         8.312000 3.423000  ?              ?         
1 1 1 2  11 59 o 9.604000 3.609000  ?        ?         9.604000 3.609000  ?              ?         
1 1 1 2  12 0  o 157.5000 1.849000  157.5000 1.849000  157.5000 1.849000  -0.000000      0.000000  
1 1 1 2  12 1  o 163.8000 1.568000  164.5000 2.227000  163.2000 2.209000  1.324000       3.137000  
1 1 1 2  12 2  o 87.12000 0.7948000 88.05000 1.210000  86.19000 1.030000  1.856000       1.590000  
1 1 1 2  12 3  o 165.2000 1.418000  166.2000 2.254000  164.1000 1.721000  2.098000       2.836000  
1 1 1 2  12 4  o 171.9000 1.479000  174.3000 2.362000  169.6000 1.779000  4.682000       2.957000  
1 1 1 2  12 5  o 327.8000 2.816000  332.0000 4.498000  323.7000 3.389000  8.269000       5.632000  
1 1 1 2  12 6  o 336.2000 3.289000  335.1000 5.551000  337.2000 3.530000  -2.112000      6.578000  
1 1 1 2  12 7  o 67.58000 0.9418000 ?        ?         67.58000 0.9418000 ?              ?         
1 1 1 2  12 8  o 158.0000 1.600000  155.8000 2.587000  160.3000 1.883000  -4.574000      3.200000  
1 1 1 2  12 9  o 159.7000 1.369000  158.9000 2.157000  160.4000 1.686000  -1.511000      2.738000  
1 1 1 2  12 10 o 242.1000 2.458000  241.5000 4.006000  242.7000 2.849000  -1.199000      4.915000  
1 1 1 2  12 11 o 212.0000 1.900000  209.4000 2.838000  214.7000 2.526000  -5.333000      3.800000  
1 1 1 2  12 12 o 170.0000 1.731000  169.9000 2.823000  170.2000 2.004000  -0.2453000     3.462000  
1 1 1 2  12 13 o 167.9000 1.509000  167.1000 2.268000  168.7000 1.991000  -1.602000      3.018000  
1 1 1 2  12 14 o 179.7000 1.620000  181.8000 2.464000  177.6000 2.102000  4.161000       3.239000  
1 1 1 2  12 15 o 210.3000 1.888000  210.4000 2.854000  210.1000 2.474000  0.3111000      3.776000  
1 1 1 2  12 16 o 262.9000 2.358000  262.7000 3.558000  263.1000 3.096000  -0.4248000     4.716000  
1 1 1 2  12 17 o 143.7000 1.234000  142.4000 1.937000  145.1000 1.528000  -2.763000      2.467000  
1 1 1 2  12 18 o 53.48000 0.5004000 54.17000 0.8040000 52.79000 0.5958000 1.379000       1.001000  
1 1 1 2  12 19 f 194.1000 1.662000  192.5000 2.612000  195.6000 2.056000  -3.134000      3.324000  
1 1 1 2  12 20 o 86.11000 0.7518000 85.25000 1.182000  86.96000 0.9288000 -1.715000      1.504000  
1 1 1 2  12 21 o 234.2000 2.005000  232.6000 3.153000  235.9000 2.476000  -3.285000      4.009000  
1 1 1 2  12 22 o 52.99000 0.6038000 52.95000 0.9966000 53.04000 0.6819000 -0.9039000E-01 1.208000  
1 1 1 2  12 23 o 117.9000 1.014000  115.3000 1.579000  120.4000 1.272000  -5.073000      2.028000  
1 1 1 2  12 24 f 56.12000 0.5268000 56.02000 0.8358000 56.22000 0.6415000 -0.1931000     1.054000  
1 1 1 2  12 25 o 110.8000 0.9599000 110.3000 1.513000  111.3000 1.181000  -1.072000      1.920000  
1 1 1 2  12 26 o 137.1000 1.179000  136.1000 1.857000  138.0000 1.455000  -1.921000      2.359000  
1 1 1 2  12 27 o 34.57000 0.7112000 ?        ?         34.57000 0.7112000 ?              ?         
1 1 1 2  12 28 o 163.0000 1.399000  160.5000 2.189000  165.5000 1.744000  -4.975000      2.799000  
1 1 1 2  12 29 o 214.5000 2.186000  214.6000 3.574000  214.5000 2.519000  0.8379000E-01  4.372000  
1 1 1 2  12 30 o 4.824000 1.483000  5.442000 2.310000  4.205000 1.860000  1.237000       2.966000  
1 1 1 2  12 31 o 154.4000 1.332000  155.1000 2.115000  153.7000 1.620000  1.401000       2.664000  
1 1 1 2  12 32 o 87.94000 0.8182000 87.79000 1.235000  88.10000 1.074000  -0.3091000     1.636000  
1 1 1 2  12 33 o 113.3000 1.105000  113.4000 1.565000  113.1000 1.561000  0.3193000      2.210000  
1 1 1 2  12 34 f 116.8000 1.140000  117.5000 1.621000  116.0000 1.602000  1.537000       2.279000  
1 1 1 2  12 35 o 69.49000 0.6508000 69.15000 1.028000  69.82000 0.7989000 -0.6677000     1.302000  
1 1 1 2  12 36 o 53.17000 0.6528000 53.30000 1.067000  53.04000 0.7527000 0.2602000      1.306000  
1 1 1 2  12 37 o 5.607000 1.595000  6.182000 2.441000  5.033000 2.054000  1.149000       3.190000  
1 1 1 2  12 38 o 58.42000 0.5624000 57.97000 0.8857000 58.86000 0.6932000 -0.8873000     1.125000  
1 1 1 2  12 39 o 26.56000 0.5033000 26.67000 0.7890000 26.46000 0.6251000 0.2052000      1.007000  
1 1 1 2  12 40 o 7.513000 1.442000  7.947000 2.132000  7.078000 1.942000  0.8686000      2.884000  
1 1 1 2  12 41 o 57.20000 0.5612000 57.04000 0.8842000 57.36000 0.6914000 -0.3204000     1.122000  
1 1 1 2  12 42 o 36.18000 0.4844000 36.23000 0.7561000 36.13000 0.6056000 0.9595000E-01  0.9687000 
1 1 1 2  12 43 o 55.15000 0.6581000 55.03000 1.074000  55.26000 0.7606000 -0.2271000     1.316000  
1 1 1 2  12 44 f 35.85000 0.4938000 35.78000 0.7717000 35.92000 0.6164000 -0.1354000     0.9877000 
1 1 1 2  12 45 o 7.245000 1.659000  7.564000 2.504000  6.926000 2.176000  0.6380000      3.317000  
1 1 1 2  12 46 o 42.04000 0.5055000 41.84000 0.7898000 42.23000 0.6311000 -0.3871000     1.011000  
1 1 1 2  12 47 o 7.267000 1.556000  6.980000 2.321000  7.554000 2.074000  -0.5740000     3.113000  
1 1 1 2  12 48 o 12.31000 1.081000  12.89000 1.605000  11.74000 1.447000  1.143000       2.161000  
1 1 1 2  12 49 o 36.48000 0.5329000 36.49000 0.8231000 36.47000 0.6769000 0.1833000E-01  1.066000  
1 1 1 2  12 50 o 26.64000 0.6095000 27.89000 0.9149000 25.39000 0.8055000 2.504000       1.219000  
1 1 1 2  12 51 o 12.75000 1.214000  11.52000 1.906000  13.98000 1.504000  -2.461000      2.428000  
1 1 1 2  12 52 o 5.903000 1.689000  5.818000 2.366000  5.988000 2.411000  -0.1698000     3.378000  
1 1 1 2  12 53 o 36.77000 0.8919000 36.97000 1.435000  36.56000 1.060000  0.4071000      1.784000  
1 1 1 2  12 54 o 27.55000 1.211000  26.90000 1.781000  28.20000 1.642000  -1.293000      2.422000  
1 1 1 2  12 55 o 23.95000 1.422000  24.45000 1.937000  23.45000 2.081000  1.005000       2.843000  
1 1 1 2  13 0  f 169.8000 1.994000  169.8000 1.994000  169.8000 1.994000  0.000000       0.000000  
1 1 1 2  13 1  o 360.3000 3.852000  360.1000 5.970000  360.4000 4.870000  -0.2610000     7.705000  
1 1 1 2  13 2  o 285.0000 2.438000  286.1000 3.866000  283.8000 2.972000  2.337000       4.876000  
1 1 1 2  13 3  o 372.8000 3.197000  375.5000 5.085000  370.1000 3.874000  5.440000       6.393000  
1 1 1 2  13 4  o 58.64000 0.5650000 58.26000 0.8472000 59.02000 0.7477000 -0.7661000     1.130000  
1 1 1 2  13 5  o 418.6000 4.236000  415.0000 6.881000  422.1000 4.943000  -7.166000      8.473000  
1 1 1 2  13 6  f 156.1000 1.592000  157.4000 2.614000  154.8000 1.818000  2.682000       3.184000  
1 1 1 2  13 7  o 240.9000 2.375000  242.9000 4.037000  239.0000 2.504000  3.842000       4.750000  
1 1 1 2  13 8  o 192.0000 1.896000  194.9000 3.232000  189.1000 1.985000  5.736000       3.793000  
1 1 1 2  13 9  o 129.8000 1.763000  ?        ?         129.8000 1.763000  ?              ?         
1 1 1 2  13 10 o 144.9000 1.244000  143.6000 1.953000  146.3000 1.541000  -2.714000      2.487000  
1 1 1 2  13 11 o 86.89000 0.7535000 84.86000 1.172000  88.92000 0.9470000 -4.058000      1.507000  
1 1 1 2  13 12 o 235.8000 2.402000  237.8000 3.944000  233.7000 2.743000  4.084000       4.804000  
1 1 1 2  13 13 o 105.4000 1.254000  105.7000 1.778000  105.0000 1.769000  0.6932000      2.508000  
1 1 1 2  13 14 f 161.0000 1.728000  160.3000 2.667000  161.6000 2.197000  -1.320000      3.455000  
1 1 1 2  13 15 o 411.9000 4.414000  406.7000 6.767000  417.1000 5.671000  -10.45000      8.829000  
1 1 1 2  13 16 o 47.05000 0.5604000 48.86000 0.7428000 45.24000 0.8393000 3.615000       1.121000  
1 1 1 2  13 17 o 242.1000 2.323000  239.8000 3.255000  244.4000 3.316000  -4.577000      4.647000  
1 1 1 2  13 18 o 160.0000 1.443000  159.9000 2.176000  160.1000 1.896000  -0.2174000     2.886000  
1 1 1 2  13 19 o 205.1000 1.759000  202.8000 2.754000  207.4000 2.189000  -4.661000      3.518000  
1 1 1 2  13 20 o 153.8000 1.320000  152.5000 2.074000  155.1000 1.634000  -2.581000      2.641000  
1 1 1 2  13 21 o 198.0000 1.693000  194.6000 2.641000  201.5000 2.118000  -6.849000      3.385000  
1 1 1 2  13 22 f 78.28000 0.6919000 77.83000 1.093000  78.73000 0.8483000 -0.9036000     1.384000  
1 1 1 2  13 23 o 113.8000 0.9827000 112.6000 1.543000  115.1000 1.217000  -2.417000      1.965000  
1 1 1 2  13 24 o 79.39000 0.8029000 77.96000 1.348000  80.81000 0.8724000 -2.842000      1.606000  
1 1 1 2  13 25 o 114.3000 0.9869000 112.4000 1.544000  116.1000 1.230000  -3.703000      1.974000  
1 1 1 2  13 26 o 57.99000 0.7369000 ?        ?         57.99000 0.7369000 ?              ?         
1 1 1 2  13 27 o 149.8000 1.286000  146.4000 2.000000  153.2000 1.617000  -6.807000      2.572000  
1 1 1 2  13 28 o 89.67000 0.9401000 90.41000 1.546000  88.92000 1.069000  1.488000       1.880000  
1 1 1 2  13 29 o 160.2000 1.640000  161.3000 2.693000  159.2000 1.873000  2.163000       3.280000  
1 1 1 2  13 30 o 103.8000 1.050000  105.7000 1.794000  101.9000 1.093000  3.767000       2.101000  
1 1 1 2  13 31 o 127.7000 1.104000  126.5000 1.735000  129.0000 1.365000  -2.407000      2.208000  
1 1 1 2  13 32 o 98.90000 0.8672000 98.29000 1.366000  99.51000 1.068000  -1.226000      1.734000  
1 1 1 2  13 33 o 138.8000 1.202000  138.7000 1.901000  139.0000 1.471000  -0.2094000     2.404000  
1 1 1 2  13 34 o 31.89000 0.5985000 31.66000 0.8368000 32.12000 0.8559000 -0.4610000     1.197000  
1 1 1 2  13 35 o 81.07000 0.8204000 81.25000 1.162000  80.88000 1.159000  0.3663000      1.641000  
1 1 1 2  13 36 o 47.40000 0.5236000 47.95000 0.8002000 46.85000 0.6754000 1.103000       1.047000  
1 1 1 2  13 37 o 31.14000 0.5477000 31.15000 0.9294000 31.13000 0.5796000 0.1542000E-01  1.095000  
1 1 1 2  13 38 o 62.98000 0.7059000 63.38000 1.155000  62.58000 0.8113000 0.7978000      1.412000  
1 1 1 2  13 39 o 8.917000 1.357000  8.492000 2.041000  9.341000 1.790000  -0.8484000     2.715000  
1 1 1 2  13 40 o 45.60000 0.5010000 45.91000 0.7900000 45.29000 0.6162000 0.6215000      1.002000  
1 1 1 2  13 41 o 25.91000 0.5281000 25.94000 0.8220000 25.87000 0.6632000 0.6775000E-01  1.056000  
1 1 1 2  13 42 o 53.45000 0.6490000 54.16000 1.060000  52.75000 0.7490000 1.402000       1.298000  
1 1 1 2  13 43 o 19.37000 0.6567000 20.24000 0.9863000 18.50000 0.8673000 1.745000       1.313000  
1 1 1 2  13 44 o 22.52000 0.6928000 21.84000 1.123000  23.21000 0.8114000 -1.373000      1.386000  
1 1 1 2  13 45 o 21.62000 0.6207000 21.92000 0.9487000 21.33000 0.8008000 0.5938000      1.241000  
1 1 1 2  13 46 o 6.865000 1.477000  5.748000 2.212000  7.982000 1.957000  -2.234000      2.953000  
1 1 1 2  13 47 f 20.58000 0.6578000 20.86000 0.9975000 20.30000 0.8579000 0.5609000      1.316000  
1 1 1 2  13 48 o 49.79000 0.5466000 49.78000 0.8551000 49.81000 0.6810000 -0.3467000E-01 1.093000  
1 1 1 2  13 49 o 13.68000 1.114000  11.60000 1.902000  15.76000 1.159000  -4.161000      2.227000  
1 1 1 2  13 50 o 14.34000 1.011000  13.23000 1.655000  15.45000 1.162000  -2.224000      2.022000  
1 1 1 2  13 51 o 12.48000 1.413000  13.43000 1.619000  11.53000 2.316000  1.901000       2.826000  
1 1 1 2  13 52 o 14.69000 1.330000  15.09000 1.762000  14.29000 1.992000  0.8068000      2.659000  
1 1 1 2  13 53 o 13.86000 1.430000  13.66000 2.020000  14.06000 2.025000  -0.3952000     2.860000  
1 1 1 2  13 54 f 15.79000 1.981000  17.69000 2.438000  13.89000 3.124000  3.798000       3.962000  
1 1 1 2  14 0  o 151.7000 1.782000  151.7000 1.782000  151.7000 1.782000  -0.000000      0.000000  
1 1 1 2  14 1  o 132.8000 1.194000  133.7000 1.814000  132.0000 1.552000  1.634000       2.387000  
1 1 1 2  14 2  o 225.4000 1.929000  225.5000 3.051000  225.3000 2.361000  0.1697000      3.858000  
1 1 1 2  14 3  o 186.9000 1.676000  187.4000 2.542000  186.3000 2.186000  1.170000       3.353000  
1 1 1 2  14 4  o 107.4000 1.103000  107.9000 1.809000  106.8000 1.262000  1.116000       2.205000  
1 1 1 2  14 5  o 203.0000 2.075000  205.8000 3.420000  200.3000 2.350000  5.444000       4.150000  
1 1 1 2  14 6  o 331.7000 3.282000  337.5000 5.605000  326.0000 3.415000  11.49000       6.564000  
1 1 1 2  14 7  o 249.5000 2.472000  255.3000 4.233000  243.8000 2.555000  11.54000       4.944000  
1 1 1 2  14 8  o 117.2000 1.593000  ?        ?         117.2000 1.593000  ?              ?         
1 1 1 2  14 9  o 226.0000 1.937000  226.6000 3.071000  225.4000 2.364000  1.222000       3.875000  
1 1 1 2  14 10 o 167.8000 1.660000  170.1000 2.827000  165.5000 1.741000  4.637000       3.320000  
1 1 1 2  14 11 o 93.98000 0.9151000 92.60000 1.276000  95.37000 1.312000  -2.762000      1.830000  
1 1 1 2  14 12 o 43.18000 0.5551000 43.59000 0.8801000 42.77000 0.6767000 0.8124000      1.110000  
1 1 1 2  14 13 o 102.1000 1.045000  99.80000 1.683000  104.3000 1.239000  -4.527000      2.090000  
1 1 1 2  14 14 o 238.6000 2.437000  239.9000 3.984000  237.4000 2.806000  2.513000       4.873000  
1 1 1 2  14 15 o 58.89000 1.066000  58.89000 1.066000  ?        ?         ?              ?         
1 1 1 2  14 16 o 133.5000 1.441000  133.3000 2.225000  133.6000 1.831000  -0.3289000     2.882000  
1 1 1 2  14 17 o 133.1000 1.434000  131.3000 2.194000  135.0000 1.848000  -3.662000      2.868000  
1 1 1 2  14 18 o 95.79000 1.043000  94.06000 1.594000  97.52000 1.345000  -3.461000      2.086000  
1 1 1 2  14 19 o 95.34000 1.043000  95.89000 1.625000  94.79000 1.309000  1.094000       2.086000  
1 1 1 2  14 20 o 49.56000 0.5338000 48.58000 0.7432000 50.55000 0.7665000 -1.975000      1.068000  
1 1 1 2  14 21 o 52.86000 0.6381000 52.36000 0.9930000 53.35000 0.8016000 -0.9919000     1.276000  
1 1 1 2  14 22 o 187.4000 1.612000  187.6000 2.550000  187.1000 1.973000  0.5032000      3.225000  
1 1 1 2  14 23 o 85.05000 0.7445000 83.07000 1.160000  87.03000 0.9332000 -3.964000      1.489000  
1 1 1 2  14 24 o 45.60000 0.5676000 45.22000 0.9454000 45.99000 0.6285000 -0.7711000     1.135000  
1 1 1 2  14 25 o 148.3000 1.513000  147.7000 2.467000  148.8000 1.754000  -1.051000      3.027000  
1 1 1 2  14 26 f 143.9000 1.245000  144.1000 1.973000  143.6000 1.517000  0.5685000      2.489000  
1 1 1 2  14 27 o 67.14000 0.7263000 66.17000 1.182000  68.11000 0.8443000 -1.942000      1.453000  
1 1 1 2  14 28 o 62.69000 0.6940000 62.50000 1.139000  62.88000 0.7929000 -0.3801000     1.388000  
1 1 1 2  14 29 o 92.58000 0.9765000 93.84000 1.610000  91.32000 1.106000  2.516000       1.953000  
1 1 1 2  14 30 o 56.52000 0.6382000 57.02000 1.090000  56.02000 0.6635000 1.004000       1.276000  
1 1 1 2  14 31 o 145.4000 1.254000  144.7000 1.978000  146.1000 1.542000  -1.353000      2.508000  
1 1 1 2  14 32 o 41.30000 0.6070000 40.36000 0.9945000 42.23000 0.6962000 -1.870000      1.214000  
1 1 1 2  14 33 o 23.95000 0.6180000 23.90000 0.9577000 24.00000 0.7815000 -0.1024000     1.236000  
1 1 1 2  14 34 o 56.73000 0.5606000 56.75000 0.8883000 56.70000 0.6841000 0.4404000E-01  1.121000  
1 1 1 2  14 35 o 55.39000 0.5465000 55.05000 0.8620000 55.73000 0.6719000 -0.6815000     1.093000  
1 1 1 2  14 36 o 55.60000 0.5683000 55.99000 0.8571000 55.21000 0.7465000 0.7758000      1.137000  
1 1 1 2  14 37 o 7.707000 1.451000  8.762000 1.913000  6.651000 2.182000  2.111000       2.902000  
1 1 1 2  14 38 o 10.83000 1.055000  10.47000 1.643000  11.19000 1.326000  -0.7224000     2.111000  
1 1 1 2  14 39 o 31.17000 0.5535000 30.83000 0.9355000 31.51000 0.5920000 -0.6806000     1.107000  
1 1 1 2  14 40 o 33.60000 0.5783000 33.23000 0.9396000 33.98000 0.6746000 -0.7427000     1.157000  
1 1 1 2  14 41 o 29.66000 0.5862000 30.37000 0.9379000 28.94000 0.7034000 1.430000       1.172000  
1 1 1 2  14 42 o 40.70000 0.4919000 40.25000 0.7700000 41.16000 0.6124000 -0.9075000     0.9839000 
1 1 1 2  14 43 f 40.54000 0.5856000 40.28000 0.9452000 40.79000 0.6917000 -0.5016000     1.171000  
1 1 1 2  14 44 o 21.31000 0.6208000 21.83000 0.9406000 20.79000 0.8105000 1.045000       1.242000  
1 1 1 2  14 45 o 44.82000 0.5098000 44.83000 0.7956000 44.80000 0.6375000 0.3300000E-01  1.020000  
1 1 1 2  14 46 o 26.56000 0.5592000 26.02000 0.8749000 27.10000 0.6966000 -1.074000      1.118000  
1 1 1 2  14 47 f 7.225000 1.589000  7.916000 2.319000  6.535000 2.174000  1.381000       3.178000  
1 1 1 2  14 48 o 8.346000 1.657000  8.156000 2.389000  8.535000 2.297000  -0.3785000     3.314000  
1 1 1 2  14 49 o 20.10000 0.7573000 20.79000 1.074000  19.41000 1.068000  1.381000       1.515000  
1 1 1 2  14 50 o 21.36000 0.9266000 21.46000 1.288000  21.26000 1.332000  0.2009000      1.853000  
1 1 1 2  14 51 o 16.38000 1.196000  14.89000 1.794000  17.86000 1.583000  -2.969000      2.393000  
1 1 1 2  14 52 o 37.70000 0.7364000 37.42000 1.036000  37.99000 1.047000  -0.5725000     1.473000  
1 1 1 2  14 53 o 6.969000 2.107000  7.523000 3.082000  6.414000 2.876000  1.109000       4.215000  
1 1 1 2  15 0  o 214.5000 2.511000  214.5000 2.511000  214.5000 2.511000  -0.000000      0.000000  
1 1 1 2  15 1  o 173.6000 1.440000  175.2000 2.054000  172.0000 2.018000  3.141000       2.879000  
1 1 1 2  15 2  o 89.47000 0.7769000 89.21000 1.225000  89.73000 0.9565000 -0.5217000     1.554000  
1 1 1 2  15 3  f 202.0000 1.810000  203.5000 2.753000  200.5000 2.350000  3.011000       3.620000  
1 1 1 2  15 4  o 46.78000 0.6197000 ?        ?         46.78000 0.6197000 ?              ?         
1 1 1 2  15 5  o 96.53000 0.9636000 97.79000 1.641000  95.26000 1.011000  2.537000       1.927000  
1 1 1 2  15 6  o 192.4000 2.631000  195.3000 4.593000  189.5000 2.569000  5.801000       5.263000  
1 1 1 2  15 7  o 251.3000 3.327000  254.4000 5.986000  248.2000 2.907000  6.242000       6.654000  
1 1 1 2  15 8  o 49.84000 0.6004000 49.82000 0.9342000 49.86000 0.7545000 -0.3496000E-01 1.201000  
1 1 1 2  15 9  o 122.9000 1.257000  123.3000 2.059000  122.4000 1.443000  0.9145000      2.514000  
1 1 1 2  15 10 o 249.5000 2.137000  249.6000 3.381000  249.4000 2.615000  0.2285000      4.274000  
1 1 1 2  15 11 o 104.1000 0.9041000 104.5000 1.435000  103.7000 1.100000  0.8620000      1.808000  
1 1 1 2  15 12 o 75.04000 0.8337000 75.46000 1.299000  74.62000 1.045000  0.8424000      1.667000  
1 1 1 2  15 13 o 69.13000 0.7325000 67.96000 1.190000  70.30000 0.8550000 -2.343000      1.465000  
1 1 1 2  15 14 o 125.3000 1.359000  126.3000 2.112000  124.2000 1.711000  2.103000       2.718000  
1 1 1 2  15 15 o 113.9000 1.352000  114.9000 1.927000  112.9000 1.896000  1.957000       2.703000  
1 1 1 2  15 16 o 95.74000 1.146000  95.55000 1.617000  95.93000 1.626000  -0.3815000     2.293000  
1 1 1 2  15 17 o 115.7000 1.373000  115.0000 1.930000  116.3000 1.955000  -1.366000      2.747000  
1 1 1 2  15 18 o 28.34000 0.6347000 28.45000 0.8742000 28.22000 0.9203000 0.2263000      1.269000  
1 1 1 2  15 19 f 40.18000 0.8762000 40.18000 0.8762000 ?        ?         ?              ?         
1 1 1 2  15 20 o 111.5000 1.328000  110.2000 1.856000  112.8000 1.901000  -2.628000      2.657000  
1 1 1 2  15 21 o 89.45000 0.9864000 88.75000 1.518000  90.16000 1.260000  -1.414000      1.973000  
1 1 1 2  15 22 o 105.4000 1.149000  105.2000 1.778000  105.7000 1.456000  -0.4801000     2.298000  
1 1 1 2  15 23 f 175.7000 1.694000  175.0000 2.389000  176.4000 2.403000  -1.345000      3.388000  
1 1 1 2  15 24 o 171.4000 2.025000  172.7000 2.890000  170.0000 2.838000  2.696000       4.051000  
1 1 1 2  15 25 o 38.69000 0.5801000 40.08000 0.9781000 37.30000 0.6239000 2.785000       1.160000  
1 1 1 2  15 26 o 139.1000 1.423000  138.3000 2.316000  139.9000 1.652000  -1.536000      2.845000  
1 1 1 2  15 27 o 79.31000 0.8347000 78.28000 1.358000  80.34000 0.9712000 -2.058000      1.669000  
1 1 1 2  15 28 f 172.5000 1.485000  172.4000 2.347000  172.6000 1.819000  -0.2222000     2.969000  
1 1 1 2  15 29 o 81.34000 0.7265000 81.37000 1.153000  81.31000 0.8847000 0.6200000E-01  1.453000  
1 1 1 2  15 30 f 76.81000 0.6910000 76.75000 1.096000  76.87000 0.8423000 -0.1216000     1.382000  
1 1 1 2  15 31 o 133.8000 1.158000  133.0000 1.824000  134.5000 1.426000  -1.528000      2.315000  
1 1 1 2  15 32 o 114.9000 1.001000  113.6000 1.571000  116.2000 1.240000  -2.607000      2.001000  
1 1 1 2  15 33 o 62.76000 0.5950000 62.55000 0.9416000 62.97000 0.7277000 -0.4215000     1.190000  
1 1 1 2  15 34 o 86.82000 0.7721000 87.14000 1.226000  86.49000 0.9391000 0.6490000      1.544000  
1 1 1 2  15 35 o 7.441000 1.349000  8.477000 1.981000  6.404000 1.831000  2.073000       2.698000  
1 1 1 2  15 36 o 78.60000 0.7060000 78.48000 1.117000  78.73000 0.8642000 -0.2526000     1.412000  
1 1 1 2  15 37 o 66.79000 0.6489000 66.82000 0.9796000 66.76000 0.8512000 0.5964000E-01  1.298000  
1 1 1 2  15 38 o 32.20000 0.5023000 32.26000 0.7412000 32.13000 0.6781000 0.1361000      1.005000  
1 1 1 2  15 39 o 21.59000 0.6375000 21.57000 0.9045000 21.62000 0.8986000 -0.5451000E-01 1.275000  
1 1 1 2  15 40 o 41.07000 0.5966000 41.56000 0.9404000 40.58000 0.7343000 0.9804000      1.193000  
1 1 1 2  15 41 o 19.73000 0.7395000 19.54000 1.255000  19.91000 0.7821000 -0.3712000     1.479000  
1 1 1 2  15 42 o 35.27000 0.7707000 35.88000 1.319000  34.67000 0.7977000 1.207000       1.541000  
1 1 1 2  15 43 o 37.30000 0.4906000 37.93000 0.7709000 36.67000 0.6068000 1.257000       0.9811000 
1 1 1 2  15 44 o 32.31000 0.5048000 32.86000 0.7774000 31.76000 0.6441000 1.095000       1.010000  
1 1 1 2  15 45 o 22.18000 0.6125000 22.45000 0.9334000 21.91000 0.7932000 0.5444000      1.225000  
1 1 1 2  15 46 o 11.63000 1.176000  11.31000 1.745000  11.94000 1.578000  -0.6292000     2.353000  
1 1 1 2  15 47 o 14.64000 0.9939000 14.53000 1.453000  14.75000 1.357000  -0.2219000     1.988000  
1 1 1 2  15 48 o 27.23000 0.7960000 26.88000 1.114000  27.58000 1.137000  -0.7063000     1.592000  
1 1 1 2  15 49 o 7.667000 1.747000  9.949000 2.537000  5.386000 2.402000  4.563000       3.494000  
1 1 1 2  15 50 o 10.75000 1.762000  10.89000 2.450000  10.61000 2.532000  0.2764000      3.523000  
1 1 1 2  15 51 o 7.913000 1.881000  6.523000 2.606000  9.304000 2.713000  -2.781000      3.762000  
1 1 1 2  15 52 o 9.030000 2.292000  8.170000 3.151000  9.890000 3.329000  -1.720000      4.584000  
1 1 1 2  15 53 o 28.49000 1.127000  28.12000 1.603000  28.85000 1.586000  -0.7261000     2.255000  
1 1 1 2  16 0  o 14.17000 0.7594000 14.17000 0.7594000 14.17000 0.7594000 -0.000000      0.000000  
1 1 1 2  16 1  o 129.1000 1.074000  130.9000 1.540000  127.3000 1.497000  3.597000       2.148000  
1 1 1 2  16 2  o 101.8000 0.9829000 101.1000 1.381000  102.5000 1.399000  -1.449000      1.966000  
1 1 1 2  16 3  o 153.0000 1.560000  153.3000 2.553000  152.7000 1.793000  0.5714000      3.119000  
1 1 1 2  16 4  o 77.51000 0.7842000 78.65000 1.336000  76.37000 0.8221000 2.272000       1.568000  
1 1 1 2  16 5  o 58.69000 0.8951000 58.63000 1.461000  58.76000 1.035000  -0.1256000     1.790000  
1 1 1 2  16 6  o 179.5000 2.107000  180.5000 2.998000  178.4000 2.962000  2.100000       4.214000  
1 1 1 2  16 7  o 26.19000 0.4840000 26.43000 0.8139000 25.95000 0.5239000 0.4737000      0.9679000 
1 1 1 2  16 8  o 204.4000 1.755000  206.2000 2.793000  202.6000 2.125000  3.557000       3.509000  
1 1 1 2  16 9  o 85.25000 0.8779000 84.35000 1.426000  86.15000 1.024000  -1.807000      1.756000  
1 1 1 2  16 10 o 241.4000 2.390000  244.1000 4.071000  238.6000 2.506000  5.501000       4.780000  
1 1 1 2  16 11 o 176.8000 1.518000  175.7000 2.389000  178.0000 1.873000  -2.336000      3.036000  
1 1 1 2  16 12 o 113.7000 1.170000  114.7000 1.923000  112.6000 1.332000  2.094000       2.339000  
1 1 1 2  16 13 o 110.9000 1.141000  111.3000 1.868000  110.5000 1.311000  0.8181000      2.282000  
1 1 1 2  16 14 o 154.9000 1.824000  155.1000 2.583000  154.6000 2.576000  0.5152000      3.649000  
1 1 1 2  16 15 o 127.7000 1.510000  127.3000 2.130000  128.0000 2.142000  -0.6862000     3.021000  
1 1 1 2  16 16 o 125.1000 1.481000  126.0000 2.108000  124.2000 2.082000  1.786000       2.963000  
1 1 1 2  16 17 o 82.51000 1.002000  81.69000 1.401000  83.33000 1.433000  -1.640000      2.004000  
1 1 1 2  16 18 o 191.6000 2.255000  191.5000 3.186000  191.7000 3.192000  -0.2615000     4.510000  
1 1 1 2  16 19 o 89.54000 1.083000  90.16000 1.540000  88.93000 1.524000  1.230000       2.167000  
1 1 1 2  16 20 o 120.9000 1.437000  121.7000 2.044000  120.0000 2.019000  1.728000       2.873000  
1 1 1 2  16 21 o 99.82000 1.200000  99.66000 1.693000  99.98000 1.701000  -0.3201000     2.399000  
1 1 1 2  16 22 o 104.2000 1.254000  104.8000 1.780000  103.6000 1.768000  1.192000       2.509000  
1 1 1 2  16 24 o 166.5000 1.966000  166.5000 2.779000  166.5000 2.782000  0.1646000E-01  3.932000  
1 1 1 2  16 25 o 25.55000 0.8679000 24.01000 1.562000  27.09000 0.7564000 -3.076000      1.736000  
1 1 1 2  16 26 f 63.49000 0.9953000 62.19000 1.626000  64.79000 1.148000  -2.596000      1.991000  
1 1 1 2  16 27 o 81.87000 0.9170000 81.78000 1.423000  81.95000 1.157000  -0.1707000     1.834000  
1 1 1 2  16 28 o 100.2000 0.9820000 100.8000 1.397000  99.63000 1.381000  1.221000       1.964000  
1 1 1 2  16 29 o 118.5000 1.030000  118.4000 1.629000  118.7000 1.261000  -0.2568000     2.060000  
1 1 1 2  16 30 o 169.9000 1.464000  168.7000 2.304000  171.1000 1.807000  -2.379000      2.928000  
1 1 1 2  16 31 o 45.03000 0.6485000 43.32000 1.015000  46.75000 0.8079000 -3.427000      1.297000  
1 1 1 2  16 32 o 52.39000 0.5451000 52.77000 0.8409000 52.02000 0.6938000 0.7505000      1.090000  
1 1 1 2  16 33 o 60.03000 0.5696000 60.49000 0.9099000 59.57000 0.6856000 0.9148000      1.139000  
1 1 1 2  16 34 o 91.56000 0.8059000 90.72000 1.268000  92.40000 0.9949000 -1.683000      1.612000  
1 1 1 2  16 35 o 24.96000 0.4851000 25.40000 0.7814000 24.53000 0.5752000 0.8696000      0.9703000 
1 1 1 2  16 36 o 29.49000 0.4621000 29.14000 0.7428000 29.83000 0.5500000 -0.6856000     0.9243000 
1 1 1 2  16 37 o 39.19000 0.5969000 39.57000 0.9346000 38.82000 0.7426000 0.7463000      1.194000  
1 1 1 2  16 38 o 79.28000 0.7152000 79.06000 1.131000  79.50000 0.8762000 -0.4364000     1.430000  
1 1 1 2  16 39 o 55.03000 0.6861000 55.23000 1.061000  54.83000 0.8704000 0.4008000      1.372000  
1 1 1 2  16 40 o 20.95000 0.6329000 20.58000 0.9554000 21.33000 0.8302000 -0.7420000     1.266000  
1 1 1 2  16 41 o 47.42000 0.6848000 47.90000 0.9805000 46.95000 0.9563000 0.9531000      1.370000  
1 1 1 2  16 42 o 38.20000 0.5042000 38.90000 0.7736000 37.49000 0.6468000 1.412000       1.008000  
1 1 1 2  16 43 o 16.13000 0.8700000 15.89000 1.480000  16.37000 0.9147000 -0.4786000     1.740000  
1 1 1 2  16 44 o 17.56000 0.8920000 16.87000 1.449000  18.25000 1.041000  -1.377000      1.784000  
1 1 1 2  16 45 o 26.58000 0.6560000 27.04000 0.8539000 26.11000 0.9960000 0.9358000      1.312000  
1 1 1 2  16 46 o 8.374000 1.671000  10.12000 2.064000  6.627000 2.627000  3.494000       3.341000  
1 1 1 2  16 47 o 22.78000 0.8834000 23.23000 1.213000  22.32000 1.285000  0.9090000      1.767000  
1 1 1 2  16 48 o 28.62000 0.7705000 28.15000 1.081000  29.10000 1.098000  -0.9518000     1.541000  
1 1 1 2  16 49 o 33.41000 0.7339000 32.99000 1.036000  33.83000 1.040000  -0.8383000     1.468000  
1 1 1 2  16 50 o 6.348000 1.809000  5.519000 2.414000  7.177000 2.696000  -1.658000      3.619000  
1 1 1 2  16 51 o 7.205000 2.140000  8.149000 3.196000  6.261000 2.846000  1.888000       4.279000  
1 1 1 2  16 52 o 13.94000 2.079000  15.35000 2.618000  12.54000 3.230000  2.802000       4.158000  
1 1 1 2  17 0  o 19.33000 0.6025000 19.33000 0.6025000 19.33000 0.6025000 0.000000       0.000000  
1 1 1 2  17 1  o 156.5000 1.403000  157.5000 1.851000  155.6000 2.108000  1.921000       2.806000  
1 1 1 2  17 2  o 113.7000 1.557000  114.6000 2.706000  112.9000 1.539000  1.702000       3.113000  
1 1 1 2  17 3  o 183.5000 2.490000  183.0000 4.309000  184.1000 2.496000  -1.055000      4.980000  
1 1 1 2  17 4  o 64.85000 0.7198000 63.21000 1.095000  66.48000 0.9340000 -3.266000      1.440000  
1 1 1 2  17 5  o 48.89000 0.7283000 ?        ?         48.89000 0.7283000 ?              ?         
1 1 1 2  17 6  o 67.79000 0.6052000 68.35000 0.9629000 67.23000 0.7335000 1.117000       1.210000  
1 1 1 2  17 7  o 50.06000 0.4918000 49.99000 0.7439000 50.13000 0.6434000 -0.1382000     0.9835000 
1 1 1 2  17 8  o 128.7000 1.158000  128.6000 1.749000  128.9000 1.520000  -0.3713000     2.317000  
1 1 1 2  17 9  o 99.78000 0.8627000 99.03000 1.357000  100.5000 1.065000  -1.515000      1.725000  
1 1 1 2  17 10 o 58.67000 0.5569000 57.36000 0.8325000 59.99000 0.7399000 -2.627000      1.114000  
1 1 1 2  17 11 o 75.89000 0.8014000 77.38000 1.328000  74.41000 0.8976000 2.963000       1.603000  
1 1 1 2  17 12 f 150.8000 1.628000  150.0000 2.520000  151.5000 2.063000  -1.473000      3.256000  
1 1 1 2  17 13 o 74.51000 1.058000  75.83000 1.848000  73.19000 1.030000  2.636000       2.116000  
1 1 1 2  17 14 o 56.11000 0.7302000 56.69000 1.032000  55.53000 1.033000  1.161000       1.460000  
1 1 1 2  17 15 o 63.24000 0.7991000 63.50000 1.127000  62.98000 1.133000  0.5204000      1.598000  
1 1 1 2  17 16 o 157.9000 1.861000  158.4000 2.640000  157.4000 2.625000  1.001000       3.723000  
1 1 1 2  17 17 o 139.7000 1.652000  140.2000 2.343000  139.2000 2.330000  0.9273000      3.304000  
1 1 1 2  17 18 o 233.2000 2.748000  232.6000 3.876000  233.8000 3.897000  -1.175000      5.496000  
1 1 1 2  17 19 o 72.38000 0.9069000 71.66000 1.267000  73.10000 1.298000  -1.438000      1.814000  
1 1 1 2  17 20 o 85.04000 1.045000  85.31000 1.478000  84.77000 1.477000  0.5374000      2.090000  
1 1 1 2  17 21 o 50.22000 1.059000  49.71000 1.479000  50.74000 1.516000  -1.032000      2.118000  
1 1 1 2  17 22 o 147.5000 2.480000  147.5000 3.504000  147.5000 3.510000  -0.3235000E-01 4.959000  
1 1 1 2  17 23 o 157.1000 1.858000  156.2000 2.611000  158.1000 2.645000  -1.860000      3.716000  
1 1 1 2  17 24 o 47.55000 0.9842000 47.97000 1.380000  47.12000 1.403000  0.8524000      1.968000  
1 1 1 2  17 25 o 106.1000 1.805000  106.1000 2.548000  106.2000 2.556000  -0.1865000     3.609000  
1 1 1 2  17 26 o 141.8000 1.681000  141.8000 2.377000  141.7000 2.379000  0.5331000E-01  3.363000  
1 1 1 2  17 27 o 63.85000 0.8404000 63.57000 1.176000  64.13000 1.201000  -0.5577000     1.681000  
1 1 1 2  17 28 o 5.235000 1.665000  4.494000 2.128000  5.976000 2.561000  -1.481000      3.329000  
1 1 1 2  17 29 o 22.06000 0.9891000 22.41000 1.348000  21.71000 1.448000  0.7009000      1.978000  
1 1 1 2  17 30 o 82.34000 1.025000  82.63000 1.451000  82.05000 1.449000  0.5784000      2.051000  
1 1 1 2  17 31 f 43.11000 0.5364000 42.91000 0.7575000 43.32000 0.7597000 -0.4086000     1.073000  
1 1 1 2  17 32 o 102.7000 0.8962000 101.4000 1.406000  103.9000 1.112000  -2.463000      1.792000  
1 1 1 2  17 33 o 73.47000 0.6636000 73.95000 1.058000  72.98000 0.8017000 0.9676000      1.327000  
1 1 1 2  17 34 o 76.35000 0.6861000 76.05000 1.086000  76.64000 0.8395000 -0.5945000     1.372000  
1 1 1 2  17 35 f 20.68000 0.6706000 19.73000 1.183000  21.64000 0.6318000 -1.909000      1.341000  
1 1 1 2  17 36 o 34.86000 0.5704000 37.51000 0.9168000 32.21000 0.6789000 5.298000       1.141000  
1 1 1 2  17 37 o 17.92000 0.6122000 17.34000 1.017000  18.50000 0.6823000 -1.168000      1.224000  
1 1 1 2  17 38 o 37.68000 0.5476000 37.72000 0.9031000 37.64000 0.6195000 0.8759000E-01  1.095000  
1 1 1 2  17 39 o 54.89000 0.5466000 55.34000 0.8706000 54.43000 0.6610000 0.9175000      1.093000  
1 1 1 2  17 40 o 101.7000 1.068000  101.9000 1.751000  101.4000 1.222000  0.5194000      2.135000  
1 1 1 2  17 41 o 35.30000 0.5650000 33.92000 0.9606000 36.69000 0.5951000 -2.773000      1.130000  
1 1 1 2  17 42 o 11.88000 1.065000  13.07000 1.467000  10.70000 1.545000  2.364000       2.130000  
1 1 1 2  17 43 o 31.72000 0.5562000 31.33000 0.8044000 32.11000 0.7683000 -0.7807000     1.112000  
1 1 1 2  17 44 o 41.46000 0.5612000 41.96000 0.8032000 40.96000 0.7838000 0.9986000      1.122000  
1 1 1 2  17 45 o 35.62000 0.7190000 35.55000 0.9981000 35.69000 1.035000  -0.1433000     1.438000  
1 1 1 2  17 46 o 34.79000 0.7222000 35.27000 1.000000  34.30000 1.042000  0.9684000      1.444000  
1 1 1 2  17 47 o 33.68000 0.7362000 33.94000 1.025000  33.42000 1.057000  0.5257000      1.472000  
1 1 1 2  17 48 o 41.98000 0.7267000 41.57000 1.017000  42.39000 1.038000  -0.8214000     1.453000  
1 1 1 2  17 49 o 25.38000 0.8624000 24.65000 1.223000  26.12000 1.216000  -1.475000      1.725000  
1 1 1 2  17 50 o 16.65000 1.718000  15.51000 2.541000  17.79000 2.313000  -2.274000      3.436000  
1 1 1 2  17 51 o 13.78000 2.076000  12.56000 3.105000  15.01000 2.757000  -2.444000      4.152000  
1 1 1 2  18 0  o 78.63000 1.889000  78.63000 1.889000  78.63000 1.889000  -0.000000      0.000000  
1 1 1 2  18 1  o 58.50000 0.7223000 59.69000 1.043000  57.30000 0.9993000 2.390000       1.445000  
1 1 1 2  18 2  o 95.02000 0.9419000 94.46000 1.587000  95.58000 1.015000  -1.120000      1.884000  
1 1 1 2  18 3  o 34.95000 0.4639000 35.03000 0.7497000 34.87000 0.5465000 0.1537000      0.9277000 
1 1 1 2  18 4  o 38.65000 0.4984000 37.32000 0.7600000 39.98000 0.6451000 -2.660000      0.9969000 
1 1 1 2  18 5  o 110.0000 0.9930000 110.1000 1.503000  109.9000 1.298000  0.2067000      1.986000  
1 1 1 2  18 6  o 171.9000 1.478000  173.2000 2.353000  170.5000 1.789000  2.696000       2.956000  
1 1 1 2  18 7  o 177.9000 1.528000  179.3000 2.431000  176.5000 1.853000  2.715000       3.057000  
1 1 1 2  18 8  o 112.0000 0.9681000 112.5000 1.535000  111.6000 1.180000  0.8839000      1.936000  
1 1 1 2  18 9  o 148.1000 1.274000  149.2000 2.027000  146.9000 1.545000  2.258000       2.549000  
1 1 1 2  18 10 o 68.30000 0.6090000 67.79000 0.9621000 68.81000 0.7469000 -1.022000      1.218000  
1 1 1 2  18 11 o 159.7000 1.372000  159.5000 2.168000  159.8000 1.682000  -0.3644000     2.744000  
1 1 1 2  18 12 o 105.5000 0.9577000 105.1000 1.447000  105.8000 1.255000  -0.6872000     1.915000  
1 1 1 2  18 13 o 132.4000 1.352000  130.9000 2.188000  133.9000 1.587000  -3.010000      2.703000  
1 1 1 2  18 14 o 128.5000 1.522000  128.9000 2.158000  128.1000 2.147000  0.8862000      3.044000  
1 1 1 2  18 15 o 85.24000 1.463000  85.15000 2.063000  85.33000 2.076000  -0.1803000     2.926000  
1 1 1 2  18 16 o 170.5000 2.466000  169.9000 4.020000  171.2000 2.856000  -1.269000      4.931000  
1 1 1 2  18 17 o 177.4000 2.092000  178.6000 2.978000  176.2000 2.938000  2.429000       4.183000  
1 1 1 2  18 18 o 72.08000 0.9112000 71.39000 1.274000  72.77000 1.303000  -1.377000      1.822000  
1 1 1 2  18 19 o 154.6000 1.828000  154.7000 2.585000  154.5000 2.584000  0.1572000      3.655000  
1 1 1 2  18 20 o 98.98000 1.693000  98.01000 2.369000  99.95000 2.419000  -1.945000      3.386000  
1 1 1 2  18 21 o 94.94000 1.631000  95.67000 2.317000  94.21000 2.296000  1.453000       3.262000  
1 1 1 2  18 22 o 31.98000 0.7101000 33.18000 0.9725000 30.77000 1.035000  2.411000       1.420000  
1 1 1 2  18 23 o 127.4000 2.146000  128.0000 3.046000  126.8000 3.023000  1.167000       4.291000  
1 1 1 2  18 24 o 71.25000 0.9062000 70.44000 1.261000  72.05000 1.302000  -1.618000      1.812000  
1 1 1 2  18 25 o 117.2000 1.401000  116.6000 1.969000  117.8000 1.992000  -1.176000      2.801000  
1 1 1 2  18 26 o 103.2000 1.245000  103.2000 1.759000  103.1000 1.763000  0.5997000E-01  2.490000  
1 1 1 2  18 27 o 79.92000 1.001000  79.69000 1.408000  80.16000 1.424000  -0.4662000     2.002000  
1 1 1 2  18 28 o 82.23000 1.026000  81.86000 1.441000  82.61000 1.461000  -0.7499000     2.052000  
1 1 1 2  18 29 o 29.47000 0.7622000 29.16000 1.062000  29.79000 1.094000  -0.6303000     1.524000  
1 1 1 2  18 30 o 119.6000 1.434000  121.0000 2.049000  118.3000 2.007000  2.693000       2.868000  
1 1 1 2  18 31 o 60.14000 0.7951000 60.77000 1.127000  59.50000 1.122000  1.272000       1.590000  
1 1 1 2  18 32 o 88.98000 1.086000  89.36000 1.540000  88.60000 1.532000  0.7591000      2.173000  
1 1 1 2  18 33 o 12.03000 1.380000  12.33000 1.831000  11.74000 2.065000  0.5857000      2.760000  
1 1 1 2  18 34 o 44.18000 0.6799000 43.74000 0.9493000 44.62000 0.9737000 -0.8815000     1.360000  
1 1 1 2  18 35 o 38.99000 0.5616000 38.67000 0.5997000 39.32000 0.9496000 -0.6504000     1.123000  
1 1 1 2  18 36 f 29.09000 0.6220000 29.09000 0.7311000 29.09000 1.006000  -0.2649000E-02 1.244000  
1 1 1 2  18 37 o 88.17000 0.8726000 88.04000 1.233000  88.30000 1.235000  -0.2633000     1.745000  
1 1 1 2  18 38 f 99.54000 0.8489000 99.46000 1.199000  99.61000 1.202000  -0.1543000     1.698000  
1 1 1 2  18 39 o 79.25000 0.7970000 78.48000 1.119000  80.02000 1.135000  -1.545000      1.594000  
1 1 1 2  18 40 o 60.77000 0.5650000 59.96000 0.7905000 61.58000 0.8074000 -1.621000      1.130000  
1 1 1 2  18 41 o 91.12000 0.7877000 90.83000 1.110000  91.40000 1.118000  -0.5750000     1.575000  
1 1 1 2  18 42 o 47.40000 0.5057000 47.57000 0.7166000 47.22000 0.7136000 0.3497000      1.011000  
1 1 1 2  18 43 o 50.67000 0.7408000 50.49000 1.038000  50.85000 1.057000  -0.3578000     1.482000  
1 1 1 2  18 44 o 25.35000 0.8408000 24.77000 1.189000  25.93000 1.189000  -1.161000      1.682000  
1 1 1 2  18 45 o 20.09000 0.9921000 20.77000 1.346000  19.42000 1.458000  1.348000       1.984000  
1 1 1 2  18 46 o 40.81000 0.7215000 40.46000 1.005000  41.16000 1.036000  -0.6921000     1.443000  
1 1 1 2  18 47 o 30.29000 0.7774000 30.57000 1.077000  30.01000 1.122000  0.5650000      1.555000  
1 1 1 2  18 48 o 6.929000 1.906000  7.380000 2.728000  6.478000 2.662000  0.9026000      3.812000  
1 1 1 2  18 49 o 37.03000 1.031000  36.25000 1.434000  37.81000 1.480000  -1.559000      2.061000  
1 1 1 2  18 50 o 31.25000 1.086000  31.42000 1.496000  31.09000 1.574000  0.3326000      2.172000  
1 1 1 2  19 0  o 17.59000 0.8840000 17.59000 0.8840000 17.59000 0.8840000 0.000000       0.000000  
1 1 1 2  19 1  o 121.8000 1.243000  121.8000 2.030000  121.8000 1.435000  0.2367000E-01  2.486000  
1 1 1 2  19 2  o 43.75000 0.5131000 43.73000 0.8343000 43.77000 0.5975000 -0.4237000E-01 1.026000  
1 1 1 2  19 3  o 18.04000 0.7428000 ?        ?         18.04000 0.7428000 ?              ?         
1 1 1 2  19 4  o 126.1000 1.085000  125.8000 1.712000  126.5000 1.334000  -0.7357000     2.170000  
1 1 1 2  19 5  o 95.80000 0.9523000 95.51000 1.607000  96.09000 1.022000  -0.5819000     1.905000  
1 1 1 2  19 6  o 177.2000 1.519000  177.3000 2.404000  177.1000 1.859000  0.2234000      3.039000  
1 1 1 2  19 7  o 75.03000 0.6912000 73.50000 1.029000  76.55000 0.9228000 -3.056000      1.382000  
1 1 1 2  19 8  o 70.15000 0.7419000 69.97000 1.213000  70.33000 0.8546000 -0.3617000     1.484000  
1 1 1 2  19 9  o 157.6000 1.356000  158.8000 2.157000  156.3000 1.645000  2.501000       2.713000  
1 1 1 2  19 10 o 166.2000 1.431000  168.1000 2.284000  164.2000 1.726000  3.961000       2.863000  
1 1 1 2  19 11 o 45.88000 0.5511000 46.75000 0.9215000 45.02000 0.6047000 1.724000       1.102000  
1 1 1 2  19 12 o 124.7000 1.125000  123.5000 1.690000  125.8000 1.487000  -2.300000      2.251000  
1 1 1 2  19 13 o 88.10000 0.9205000 88.36000 1.508000  87.84000 1.056000  0.5204000      1.841000  
1 1 1 2  19 14 o 148.8000 1.757000  148.1000 2.472000  149.4000 2.496000  -1.265000      3.514000  
1 1 1 2  19 15 o 114.7000 1.369000  113.7000 1.917000  115.7000 1.954000  -1.961000      2.737000  
1 1 1 2  19 16 o 70.22000 0.8900000 70.11000 1.250000  70.33000 1.268000  -0.2207000     1.780000  
1 1 1 2  19 17 o 37.62000 0.6751000 36.87000 0.9264000 38.36000 0.9822000 -1.498000      1.350000  
1 1 1 2  19 18 o 74.50000 1.317000  73.34000 1.833000  75.67000 1.893000  -2.334000      2.635000  
1 1 1 2  19 19 o 42.14000 0.9588000 42.34000 1.340000  41.93000 1.372000  0.4168000      1.918000  
1 1 1 2  19 20 o 132.1000 2.224000  131.5000 3.129000  132.7000 3.163000  -1.237000      4.449000  
1 1 1 2  19 21 o 166.9000 1.973000  165.9000 2.773000  167.8000 2.808000  -1.912000      3.947000  
1 1 1 2  19 22 o 95.37000 1.634000  96.22000 2.326000  94.53000 2.295000  1.685000       3.267000  
1 1 1 2  19 23 o 48.09000 0.7138000 47.91000 0.9965000 48.26000 1.022000  -0.3506000     1.428000  
1 1 1 2  19 24 o 97.03000 1.176000  97.35000 1.665000  96.72000 1.662000  0.6320000      2.353000  
1 1 1 2  19 25 o 121.5000 1.453000  121.3000 2.050000  121.7000 2.060000  -0.4002000     2.907000  
1 1 1 2  19 26 o 101.2000 1.227000  101.1000 1.731000  101.3000 1.739000  -0.2676000     2.454000  
1 1 1 2  19 27 o 41.82000 0.7076000 42.05000 0.9882000 41.59000 1.013000  0.4658000      1.415000  
1 1 1 2  19 28 o 82.89000 1.029000  83.97000 1.466000  81.81000 1.443000  2.158000       2.057000  
1 1 1 2  19 29 o 30.10000 0.7162000 30.67000 0.9993000 29.52000 1.026000  1.154000       1.432000  
1 1 1 2  19 30 o 68.21000 0.8696000 68.53000 1.231000  67.89000 1.229000  0.6428000      1.739000  
1 1 1 2  19 31 o 21.11000 0.8348000 20.91000 1.161000  21.31000 1.200000  -0.3919000     1.670000  
1 1 1 2  19 32 o 37.37000 0.6553000 37.11000 0.9127000 37.62000 0.9407000 -0.5108000     1.311000  
1 1 1 2  19 33 o 34.07000 0.6712000 34.89000 0.9369000 33.24000 0.9612000 1.647000       1.342000  
1 1 1 2  19 34 o 53.56000 0.7408000 53.63000 1.043000  53.50000 1.053000  0.1273000      1.482000  
1 1 1 2  19 35 o 12.08000 1.472000  13.88000 1.715000  10.28000 2.393000  3.605000       2.944000  
1 1 1 2  19 36 o 100.6000 1.748000  102.3000 2.507000  98.90000 2.436000  3.397000       3.496000  
1 1 1 2  19 37 o 23.87000 0.8200000 23.66000 1.144000  24.08000 1.175000  -0.4182000     1.640000  
1 1 1 2  19 38 o 74.65000 1.339000  74.37000 1.885000  74.93000 1.901000  -0.5579000     2.677000  
1 1 1 2  19 39 o 63.11000 0.8368000 63.39000 1.181000  62.84000 1.186000  0.5475000      1.674000  
1 1 1 2  19 40 o 90.10000 0.9007000 91.11000 1.287000  89.10000 1.261000  2.007000       1.801000  
1 1 1 2  19 41 o 27.92000 0.7704000 28.16000 1.065000  27.68000 1.113000  0.4824000      1.541000  
1 1 1 2  19 42 o 40.73000 0.7073000 40.79000 0.9895000 40.66000 1.011000  0.1297000      1.415000  
1 1 1 2  19 43 f 27.34000 0.7980000 27.55000 1.098000  27.13000 1.159000  0.4290000      1.596000  
1 1 1 2  19 44 o 32.78000 0.7374000 32.81000 1.034000  32.75000 1.052000  0.6374000E-01  1.475000  
1 1 1 2  19 45 o 32.04000 0.7401000 32.29000 1.024000  31.80000 1.069000  0.4942000      1.480000  
1 1 1 2  19 46 o 27.18000 0.7975000 26.73000 1.120000  27.63000 1.136000  -0.8993000     1.595000  
1 1 1 2  19 47 o 17.87000 1.109000  18.19000 1.515000  17.55000 1.621000  0.6371000      2.219000  
1 1 1 2  19 48 o 23.63000 1.272000  24.09000 1.741000  23.17000 1.854000  0.9168000      2.543000  
1 1 1 2  19 49 o 24.59000 1.270000  24.97000 1.739000  24.21000 1.853000  0.7645000      2.541000  
1 1 1 2  20 0  o 38.76000 0.6523000 38.76000 0.6523000 38.76000 0.6523000 -0.000000      0.000000  
1 1 1 2  20 1  o 101.9000 1.209000  103.4000 1.735000  100.3000 1.684000  3.131000       2.418000  
1 1 1 2  20 2  o 86.02000 0.9383000 85.65000 1.450000  86.38000 1.192000  -0.7299000     1.877000  
1 1 1 2  20 3  o 91.49000 0.7975000 91.46000 1.261000  91.51000 0.9763000 -0.4976000E-01 1.595000  
1 1 1 2  20 4  o 76.05000 0.6698000 75.13000 1.049000  76.96000 0.8325000 -1.826000      1.340000  
1 1 1 2  20 5  f 81.91000 0.7190000 81.74000 1.135000  82.09000 0.8830000 -0.3488000     1.438000  
1 1 1 2  20 6  o 147.1000 1.507000  148.6000 2.479000  145.6000 1.713000  2.958000       3.013000  
1 1 1 2  20 7  o 130.0000 1.122000  130.8000 1.782000  129.3000 1.363000  1.589000       2.244000  
1 1 1 2  20 8  o 92.32000 0.8057000 92.50000 1.276000  92.13000 0.9843000 0.3674000      1.611000  
1 1 1 2  20 9  f 77.09000 0.6831000 77.04000 1.083000  77.14000 0.8336000 -0.9932000E-01 1.366000  
1 1 1 2  20 10 o 45.83000 0.5680000 46.25000 0.9460000 45.42000 0.6291000 0.8264000      1.136000  
1 1 1 2  20 11 o 149.8000 1.289000  149.5000 2.036000  150.1000 1.580000  -0.5839000     2.577000  
1 1 1 2  20 12 o 53.14000 0.6478000 50.75000 0.9992000 55.53000 0.8249000 -4.785000      1.296000  
1 1 1 2  20 13 o 150.4000 1.539000  150.5000 2.513000  150.2000 1.776000  0.3284000      3.078000  
1 1 1 2  20 14 o 120.6000 1.434000  121.1000 2.034000  120.1000 2.023000  0.9890000      2.869000  
1 1 1 2  20 15 o 140.7000 1.666000  140.7000 2.355000  140.6000 2.356000  0.9761000E-01  3.332000  
1 1 1 2  20 16 o 90.06000 1.093000  90.33000 1.547000  89.78000 1.545000  0.5571000      2.187000  
1 1 1 2  20 17 o 76.57000 0.9514000 77.20000 1.350000  75.93000 1.341000  1.266000       1.903000  
1 1 1 2  20 18 o 182.2000 3.052000  182.3000 4.319000  182.1000 4.315000  0.2708000      6.105000  
1 1 1 2  20 19 o 119.6000 2.021000  120.4000 2.872000  118.9000 2.844000  1.577000       4.042000  
1 1 1 2  20 20 o 111.4000 1.335000  111.0000 1.882000  111.7000 1.893000  -0.6374000     2.669000  
1 1 1 2  20 22 o 43.14000 0.8661000 44.10000 1.405000  42.17000 1.013000  1.934000       1.732000  
1 1 1 2  20 23 o 110.3000 1.326000  110.3000 1.873000  110.4000 1.878000  -0.2414000E-01 2.653000  
1 1 1 2  20 24 o 68.99000 0.8927000 68.16000 1.245000  69.82000 1.280000  -1.660000      1.785000  
1 1 1 2  20 25 o 17.99000 1.067000  18.66000 1.419000  17.32000 1.595000  1.344000       2.134000  
1 1 1 2  20 26 o 59.93000 0.8035000 59.98000 1.132000  59.89000 1.141000  0.8712000E-01  1.607000  
1 1 1 2  20 27 o 47.82000 0.7056000 47.93000 0.9931000 47.71000 1.003000  0.2178000      1.411000  
1 1 1 2  20 28 o 72.75000 0.9144000 72.81000 1.290000  72.68000 1.296000  0.1346000      1.829000  
1 1 1 2  20 29 o 13.41000 1.298000  14.20000 1.670000  12.63000 1.987000  1.575000       2.596000  
1 1 1 2  20 30 o 61.35000 0.8045000 61.24000 1.133000  61.47000 1.143000  -0.2219000     1.609000  
1 1 1 2  20 31 o 27.91000 0.7137000 27.45000 0.9921000 28.37000 1.026000  -0.9205000     1.427000  
1 1 1 2  20 32 o 47.83000 0.7066000 48.23000 0.9943000 47.43000 1.004000  0.7945000      1.413000  
1 1 1 2  20 33 o 87.97000 1.078000  87.78000 1.520000  88.17000 1.531000  -0.3904000     2.157000  
1 1 1 2  20 34 o 48.16000 0.7151000 48.97000 1.007000  47.35000 1.015000  1.619000       1.430000  
1 1 1 2  20 35 o 59.86000 1.133000  60.20000 1.603000  59.52000 1.602000  0.6728000      2.266000  
1 1 1 2  20 36 o 43.11000 0.6983000 42.65000 0.9742000 43.57000 1.001000  -0.9112000     1.397000  
1 1 1 2  20 37 o 57.75000 1.119000  57.60000 1.572000  57.90000 1.594000  -0.3019000     2.239000  
1 1 1 2  20 38 o 21.03000 0.9062000 20.56000 1.274000  21.49000 1.289000  -0.9320000     1.812000  
1 1 1 2  20 39 o 48.26000 0.7278000 48.07000 1.018000  48.46000 1.041000  -0.3896000     1.456000  
1 1 1 2  20 40 o 33.98000 0.7147000 33.45000 1.002000  34.51000 1.019000  -1.062000      1.429000  
1 1 1 2  20 41 o 15.26000 1.254000  15.32000 1.742000  15.20000 1.805000  0.1224000      2.509000  
1 1 1 2  20 42 o 24.67000 0.8474000 24.59000 1.176000  24.74000 1.221000  -0.1517000     1.695000  
1 1 1 2  20 43 o 13.31000 1.435000  11.94000 2.203000  14.68000 1.838000  -2.737000      2.869000  
1 1 1 2  20 44 o 18.02000 1.075000  17.38000 1.541000  18.67000 1.500000  -1.296000      2.151000  
1 1 1 2  20 45 o 15.21000 1.265000  14.44000 1.854000  15.99000 1.720000  -1.550000      2.530000  
1 1 1 2  20 46 o 11.25000 1.719000  10.06000 2.581000  12.43000 2.271000  -2.373000      3.438000  
1 1 1 2  20 47 o 28.51000 1.140000  29.98000 1.527000  27.05000 1.694000  2.929000       2.281000  
1 1 1 2  21 0  o 116.7000 1.955000  116.7000 1.955000  116.7000 1.955000  0.000000       0.000000  
1 1 1 2  21 1  o 60.44000 1.086000  ?        ?         60.44000 1.086000  ?              ?         
1 1 1 2  21 2  o 47.33000 0.5359000 47.62000 0.7558000 47.03000 0.7598000 0.5926000      1.072000  
1 1 1 2  21 3  o 26.53000 0.5299000 25.57000 0.7548000 27.50000 0.7440000 -1.931000      1.060000  
1 1 1 2  21 4  o 139.5000 1.200000  139.0000 1.892000  140.0000 1.477000  -1.044000      2.401000  
1 1 1 2  21 5  o 80.09000 0.7954000 76.02000 1.071000  84.17000 1.176000  -8.143000      1.591000  
1 1 1 2  21 6  o 66.75000 0.6049000 65.60000 0.9460000 67.90000 0.7540000 -2.298000      1.210000  
1 1 1 2  21 7  o 69.84000 0.6318000 69.93000 1.001000  69.76000 0.7714000 0.1749000      1.264000  
1 1 1 2  21 8  o 186.0000 1.598000  187.0000 2.538000  185.1000 1.944000  1.879000       3.197000  
1 1 1 2  21 9  f 62.51000 0.6789000 62.95000 1.114000  62.06000 0.7756000 0.8935000      1.358000  
1 1 1 2  21 10 o 111.4000 1.009000  111.5000 1.529000  111.3000 1.318000  0.1938000      2.019000  
1 1 1 2  21 11 o 152.7000 1.314000  152.5000 2.076000  153.0000 1.612000  -0.4978000     2.629000  
1 1 1 2  21 12 o 47.75000 0.4980000 47.21000 0.7501000 48.29000 0.6554000 -1.077000      0.9961000 
1 1 1 2  21 13 o 68.96000 0.7451000 69.18000 1.226000  68.74000 0.8468000 0.4396000      1.490000  
1 1 1 2  21 14 o 70.56000 0.8882000 71.40000 1.262000  69.73000 1.251000  1.668000       1.776000  
1 1 1 2  21 15 o 89.91000 1.092000  89.33000 1.532000  90.50000 1.557000  -1.168000      2.184000  
1 1 1 2  21 16 o 53.27000 0.7373000 53.49000 1.034000  53.05000 1.051000  0.4417000      1.475000  
1 1 1 2  21 17 o 100.9000 1.719000  100.3000 2.413000  101.6000 2.450000  -1.328000      3.439000  
1 1 1 2  21 18 o 98.95000 1.690000  98.95000 2.387000  98.95000 2.394000  0.1205000E-02  3.380000  
1 1 1 2  21 19 o 83.96000 1.465000  83.37000 2.053000  84.56000 2.092000  -1.190000      2.931000  
1 1 1 2  21 20 o 65.90000 1.215000  66.07000 1.713000  65.74000 1.723000  0.3266000      2.430000  
1 1 1 2  21 21 f 66.61000 0.8685000 66.74000 1.223000  66.49000 1.233000  0.2520000      1.737000  
1 1 1 2  21 22 o 93.67000 1.143000  94.22000 1.622000  93.11000 1.611000  1.104000       2.286000  
1 1 1 2  21 23 o 16.65000 1.128000  16.28000 1.576000  17.02000 1.614000  -0.7428000     2.256000  
1 1 1 2  21 24 o 57.50000 1.107000  58.88000 1.575000  56.12000 1.555000  2.757000       2.213000  
1 1 1 2  21 25 o 53.73000 1.059000  54.00000 1.491000  53.45000 1.504000  0.5585000      2.118000  
1 1 1 2  21 26 o 48.82000 0.7030000 48.83000 0.9894000 48.81000 0.9988000 0.1608000E-01  1.406000  
1 1 1 2  21 27 o 31.82000 0.6605000 31.61000 0.9175000 32.04000 0.9503000 -0.4311000     1.321000  
1 1 1 2  21 28 o 74.47000 0.9317000 74.53000 1.315000  74.42000 1.320000  0.1140000      1.863000  
1 1 1 2  21 29 o 18.58000 0.8914000 17.59000 1.274000  19.56000 1.247000  -1.972000      1.783000  
1 1 1 2  21 30 o 37.86000 0.6713000 38.23000 0.9348000 37.50000 0.9638000 0.7252000      1.343000  
1 1 1 2  21 31 o 23.26000 0.8129000 23.00000 1.137000  23.51000 1.162000  -0.5194000     1.626000  
1 1 1 2  21 32 o 33.44000 0.6838000 33.42000 0.9539000 33.45000 0.9799000 -0.2949000E-01 1.368000  
1 1 1 2  21 33 o 43.71000 0.9705000 44.40000 1.371000  43.03000 1.374000  1.377000       1.941000  
1 1 1 2  21 34 o 55.62000 1.088000  55.58000 1.527000  55.66000 1.551000  -0.8212000E-01 2.177000  
1 1 1 2  21 35 o 43.76000 0.7028000 43.79000 0.9871000 43.74000 1.001000  0.5045000E-01  1.406000  
1 1 1 2  21 36 o 29.27000 1.059000  29.63000 1.447000  28.92000 1.546000  0.7044000      2.118000  
1 1 1 2  21 37 o 18.58000 1.019000  19.01000 1.376000  18.14000 1.504000  0.8674000      2.039000  
1 1 1 2  21 38 o 45.35000 0.7148000 45.63000 1.006000  45.06000 1.016000  0.5653000      1.430000  
1 1 1 2  21 39 o 50.70000 0.7448000 51.11000 1.048000  50.30000 1.059000  0.8087000      1.490000  
1 1 1 2  21 40 o 13.63000 1.440000  12.67000 2.147000  14.58000 1.920000  -1.909000      2.880000  
1 1 1 2  21 41 f 11.74000 1.675000  14.56000 1.902000  8.916000 2.759000  5.640000       3.351000  
1 1 1 2  21 42 o 22.88000 0.8837000 22.19000 1.258000  23.58000 1.242000  -1.389000      1.767000  
1 1 1 2  21 43 o 22.57000 0.8899000 22.10000 1.251000  23.03000 1.266000  -0.9263000     1.780000  
1 1 1 2  21 44 o 6.053000 1.749000  7.220000 2.674000  4.885000 2.255000  2.335000       3.497000  
1 1 1 2  21 45 o 32.07000 0.7472000 31.11000 1.063000  33.02000 1.051000  -1.906000      1.494000  
1 1 1 2  21 46 o 6.078000 1.937000  6.307000 2.792000  5.848000 2.685000  0.4594000      3.873000  
1 1 1 2  22 0  o 19.48000 1.493000  19.48000 1.493000  19.48000 1.493000  -0.000000      0.000000  
1 1 1 2  22 1  o 38.37000 0.4908000 39.66000 0.6927000 37.08000 0.6954000 2.587000       0.9815000 
1 1 1 2  22 2  o 64.71000 0.6589000 64.82000 0.9308000 64.59000 0.9327000 0.2318000      1.318000  
1 1 1 2  22 3  o 49.44000 0.6096000 50.51000 0.9477000 48.37000 0.7672000 2.146000       1.219000  
1 1 1 2  22 4  o 122.6000 1.059000  122.6000 1.674000  122.6000 1.297000  0.2034000E-01  2.118000  
1 1 1 2  22 5  o 107.4000 0.9328000 107.0000 1.471000  107.8000 1.147000  -0.8289000     1.866000  
1 1 1 2  22 6  o 131.3000 1.184000  131.2000 1.790000  131.4000 1.551000  -0.2877000     2.369000  
1 1 1 2  22 7  o 14.26000 0.7209000 15.40000 1.015000  13.12000 1.024000  2.281000       1.442000  
1 1 1 2  22 8  o 59.97000 0.5569000 60.11000 0.8813000 59.83000 0.6811000 0.2727000      1.114000  
1 1 1 2  22 9  o 200.3000 1.723000  201.0000 2.733000  199.6000 2.097000  1.404000       3.445000  
1 1 1 2  22 10 o 58.52000 0.6347000 58.17000 1.078000  58.86000 0.6703000 -0.6916000     1.269000  
1 1 1 2  22 11 o 82.56000 0.7296000 82.11000 1.150000  83.01000 0.8982000 -0.8942000     1.459000  
1 1 1 2  22 12 o 116.7000 1.599000  ?        ?         116.7000 1.599000  ?              ?         
1 1 1 2  22 13 o 60.44000 0.7080000 59.50000 1.108000  61.37000 0.8822000 -1.868000      1.416000  
1 1 1 2  22 14 f 106.8000 1.280000  106.0000 1.796000  107.5000 1.825000  -1.499000      2.561000  
1 1 1 2  22 15 o 115.3000 1.378000  116.6000 1.966000  114.1000 1.932000  2.405000       2.757000  
1 1 1 2  22 16 o 93.36000 1.604000  92.80000 2.252000  93.91000 2.285000  -1.111000      3.208000  
1 1 1 2  22 17 f 18.40000 1.210000  20.18000 1.771000  16.61000 1.650000  3.569000       2.421000  
1 1 1 2  22 18 o 130.5000 2.210000  131.4000 3.146000  129.5000 3.106000  1.925000       4.421000  
1 1 1 2  22 19 o 83.99000 1.474000  83.71000 2.072000  84.27000 2.096000  -0.5552000     2.948000  
1 1 1 2  22 21 o 73.25000 0.9232000 73.38000 1.303000  73.11000 1.308000  0.2733000      1.846000  
1 1 1 2  22 22 o 59.55000 0.7879000 59.81000 1.112000  59.29000 1.117000  0.5222000      1.576000  
1 1 1 2  22 23 o 16.04000 0.9920000 15.42000 1.407000  16.67000 1.399000  -1.253000      1.984000  
1 1 1 2  22 24 o 86.46000 1.058000  86.95000 1.500000  85.97000 1.493000  0.9775000      2.117000  
1 1 1 2  22 25 o 45.57000 0.6822000 44.92000 0.9483000 46.22000 0.9809000 -1.304000      1.364000  
1 1 1 2  22 26 o 72.00000 0.9058000 71.25000 1.265000  72.76000 1.297000  -1.502000      1.812000  
1 1 1 2  22 27 o 29.21000 0.8532000 28.64000 0.9790000 29.78000 1.397000  -1.143000      1.706000  
1 1 1 2  22 28 o 34.06000 0.9362000 32.89000 1.311000  35.22000 1.337000  -2.337000      1.872000  
1 1 1 2  22 29 o 10.45000 1.582000  11.24000 2.048000  9.667000 2.413000  1.575000       3.165000  
1 1 1 2  22 30 o 53.83000 0.7487000 54.37000 1.057000  53.29000 1.060000  1.079000       1.497000  
1 1 1 2  22 31 o 25.05000 0.7745000 26.26000 1.032000  23.85000 1.155000  2.407000       1.549000  
1 1 1 2  22 32 o 70.77000 1.283000  70.39000 1.800000  71.16000 1.828000  -0.7756000     2.565000  
1 1 1 2  22 33 o 52.49000 1.058000  52.84000 1.489000  52.14000 1.502000  0.7037000      2.115000  
1 1 1 2  22 34 o 76.18000 1.372000  75.83000 1.930000  76.54000 1.950000  -0.7188000     2.744000  
1 1 1 2  22 35 o 56.26000 1.109000  55.80000 1.553000  56.72000 1.583000  -0.9239000     2.217000  
1 1 1 2  22 36 o 18.76000 0.9945000 19.31000 1.335000  18.22000 1.474000  1.089000       1.989000  
1 1 1 2  22 37 o 24.21000 0.8354000 24.62000 1.146000  23.80000 1.216000  0.8194000      1.671000  
1 1 1 2  22 38 o 22.56000 0.8674000 22.38000 1.207000  22.74000 1.246000  -0.3531000     1.735000  
1 1 1 2  22 39 o 22.10000 0.9183000 21.87000 1.289000  22.33000 1.309000  -0.4518000     1.837000  
1 1 1 2  22 40 o 26.26000 0.8221000 25.81000 1.153000  26.71000 1.173000  -0.8998000     1.644000  
1 1 1 2  22 41 o 34.83000 0.7340000 34.04000 1.031000  35.61000 1.045000  -1.569000      1.468000  
1 1 1 2  22 42 o 37.60000 0.7207000 37.60000 1.007000  37.60000 1.031000  -0.1385000E-02 1.441000  
1 1 1 2  22 43 o 52.25000 0.7680000 52.21000 1.082000  52.28000 1.090000  -0.6210000E-01 1.536000  
1 1 1 2  22 44 o 9.584000 1.871000  10.31000 2.575000  8.861000 2.716000  1.446000       3.743000  
1 1 1 2  22 45 o 19.17000 1.433000  18.64000 2.034000  19.70000 2.020000  -1.066000      2.866000  
1 1 1 2  23 0  o 114.6000 1.568000  114.6000 1.568000  114.6000 1.568000  -0.000000      0.000000  
1 1 1 2  23 1  o 63.63000 0.6895000 62.56000 1.112000  64.70000 0.8159000 -2.139000      1.379000  
1 1 1 2  23 2  o 41.48000 0.5338000 42.17000 0.8615000 40.79000 0.6305000 1.376000       1.068000  
1 1 1 2  23 3  o 113.5000 1.099000  114.0000 1.560000  113.0000 1.548000  1.003000       2.198000  
1 1 1 2  23 4  o 93.42000 0.8538000 93.77000 1.295000  93.07000 1.113000  0.6980000      1.708000  
1 1 1 2  23 5  o 117.8000 1.018000  117.0000 1.603000  118.7000 1.257000  -1.725000      2.037000  
1 1 1 2  23 6  o 81.67000 0.7546000 81.12000 1.135000  82.22000 0.9948000 -1.100000      1.509000  
1 1 1 2  23 7  o 99.93000 0.8715000 100.4000 1.383000  99.42000 1.061000  1.025000       1.743000  
1 1 1 2  23 8  o 104.8000 0.9120000 105.1000 1.445000  104.5000 1.113000  0.6314000      1.824000  
1 1 1 2  23 9  o 119.4000 1.032000  119.0000 1.629000  119.9000 1.269000  -0.9116000     2.065000  
1 1 1 2  23 10 o 60.77000 0.6720000 62.57000 1.114000  58.96000 0.7521000 3.608000       1.344000  
1 1 1 2  23 11 o 14.13000 0.7238000 13.50000 1.172000  14.75000 0.8501000 -1.250000      1.448000  
1 1 1 2  23 12 o 86.69000 0.7397000 86.95000 1.049000  86.43000 1.043000  0.5239000      1.479000  
1 1 1 2  23 13 o 138.0000 1.415000  137.2000 2.302000  138.8000 1.646000  -1.561000      2.830000  
1 1 1 2  23 14 o 98.01000 1.187000  97.88000 1.671000  98.14000 1.685000  -0.2641000     2.373000  
1 1 1 2  23 15 o 151.3000 3.624000  ?        ?         151.3000 3.624000  ?              ?         
1 1 1 2  23 16 o 111.4000 1.902000  109.9000 2.655000  112.8000 2.725000  -2.935000      3.805000  
1 1 1 2  23 17 o 56.52000 1.101000  56.85000 1.541000  56.19000 1.571000  0.6564000      2.201000  
1 1 1 2  23 18 o 73.29000 1.308000  72.87000 1.835000  73.72000 1.865000  -0.8444000     2.616000  
1 1 1 2  23 19 o 49.22000 0.7009000 49.29000 0.9823000 49.15000 1.000000  0.1382000      1.402000  
1 1 1 2  23 20 o 21.26000 0.7843000 20.86000 1.087000  21.66000 1.131000  -0.8051000     1.569000  
1 1 1 2  23 21 o 24.54000 0.7150000 25.77000 0.9521000 23.30000 1.067000  2.465000       1.430000  
1 1 1 2  23 22 f 44.46000 0.6650000 44.96000 0.9308000 43.97000 0.9501000 0.9866000      1.330000  
1 1 1 2  23 23 o 31.05000 0.6521000 31.33000 0.8939000 30.77000 0.9497000 0.5650000      1.304000  
1 1 1 2  23 24 o 29.05000 0.6549000 28.06000 0.9105000 30.04000 0.9416000 -1.976000      1.310000  
1 1 1 2  23 25 o 33.00000 0.6489000 33.57000 0.8952000 32.44000 0.9396000 1.127000       1.298000  
1 1 1 2  23 26 o 65.08000 0.8396000 64.70000 1.178000  65.45000 1.197000  -0.7521000     1.679000  
1 1 1 2  23 27 o 16.37000 1.063000  18.31000 1.277000  14.42000 1.699000  3.889000       2.125000  
1 1 1 2  23 28 o 59.45000 0.7957000 60.52000 1.138000  58.38000 1.113000  2.140000       1.591000  
1 1 1 2  23 29 o 75.34000 0.9480000 74.61000 1.325000  76.07000 1.356000  -1.459000      1.896000  
1 1 1 2  23 30 o 26.71000 0.7602000 27.17000 1.045000  26.24000 1.104000  0.9277000      1.520000  
1 1 1 2  23 31 o 60.66000 1.152000  60.38000 1.615000  60.94000 1.643000  -0.5648000     2.304000  
1 1 1 2  23 32 o 24.68000 0.9847000 26.08000 1.510000  23.29000 1.264000  2.788000       1.969000  
1 1 1 2  23 33 o 54.76000 1.113000  54.83000 1.570000  54.69000 1.578000  0.1473000      2.226000  
1 1 1 2  23 34 o 26.42000 1.152000  25.48000 1.633000  27.36000 1.627000  -1.885000      2.305000  
1 1 1 2  23 35 o 45.07000 0.7161000 44.76000 0.9991000 45.37000 1.026000  -0.6151000     1.432000  
1 1 1 2  23 36 o 10.62000 1.743000  9.902000 2.546000  11.34000 2.381000  -1.440000      3.485000  
1 1 1 2  23 37 o 17.65000 1.122000  17.51000 1.573000  17.79000 1.600000  -0.2792000     2.244000  
1 1 1 2  23 38 o 20.57000 0.9817000 19.68000 1.418000  21.46000 1.358000  -1.775000      1.963000  
1 1 1 2  23 39 o 8.746000 1.884000  9.391000 2.596000  8.101000 2.731000  1.289000       3.768000  
1 1 1 2  23 40 o 18.12000 1.092000  18.64000 1.477000  17.60000 1.609000  1.041000       2.185000  
1 1 1 2  23 41 o 30.26000 0.7589000 29.92000 1.066000  30.60000 1.080000  -0.6787000     1.518000  
1 1 1 2  23 42 o 8.382000 1.928000  9.126000 2.703000  7.639000 2.750000  1.487000       3.856000  
1 1 1 2  23 43 o 20.29000 1.364000  19.50000 1.960000  21.09000 1.897000  -1.594000      2.727000  
1 1 1 2  23 44 f 21.27000 1.314000  21.58000 1.837000  20.96000 1.879000  0.6243000      2.628000  
1 1 1 2  24 0  o 7.226000 2.426000  7.226000 2.426000  7.226000 2.426000  -0.000000      0.000000  
1 1 1 2  24 1  o 84.20000 0.8472000 82.90000 1.418000  85.50000 0.9274000 -2.596000      1.694000  
1 1 1 2  24 2  o 33.70000 0.5362000 34.47000 0.8615000 32.93000 0.6384000 1.544000       1.072000  
1 1 1 2  24 3  o 81.37000 0.8063000 81.80000 1.144000  80.94000 1.136000  0.8685000      1.613000  
1 1 1 2  24 4  o 171.3000 1.648000  171.6000 2.335000  170.9000 2.326000  0.6744000      3.296000  
1 1 1 2  24 5  o 114.0000 1.034000  114.3000 1.568000  113.7000 1.349000  0.5877000      2.069000  
1 1 1 2  24 6  o 50.48000 0.5965000 49.89000 0.9738000 51.07000 0.6891000 -1.182000      1.193000  
1 1 1 2  24 7  o 13.97000 0.7220000 14.76000 1.070000  13.18000 0.9697000 1.576000       1.444000  
1 1 1 2  24 8  o 20.45000 0.5577000 19.14000 0.8770000 21.76000 0.6893000 -2.627000      1.115000  
1 1 1 2  24 9  o 29.10000 0.4776000 28.14000 0.7378000 30.05000 0.6066000 -1.910000      0.9552000 
1 1 1 2  24 10 o 98.07000 0.8610000 98.69000 1.369000  97.45000 1.045000  1.237000       1.722000  
1 1 1 2  24 11 o 77.98000 0.7320000 77.90000 1.106000  78.07000 0.9588000 -0.1650000     1.464000  
1 1 1 2  24 12 o 142.0000 1.190000  141.9000 1.681000  142.2000 1.684000  -0.3412000     2.379000  
1 1 1 2  24 13 o 30.99000 0.7248000 32.21000 0.9837000 29.76000 1.065000  2.454000       1.450000  
1 1 1 2  24 14 f 45.28000 0.9706000 45.61000 1.368000  44.94000 1.378000  0.6623000      1.941000  
1 1 1 2  24 15 o 70.77000 0.8933000 71.26000 1.266000  70.27000 1.261000  0.9902000      1.787000  
1 1 1 2  24 16 o 58.57000 1.102000  59.13000 1.557000  58.00000 1.559000  1.133000       2.204000  
1 1 1 2  24 17 o 63.50000 1.163000  64.01000 1.642000  62.98000 1.647000  1.029000       2.326000  
1 1 1 2  24 18 o 21.06000 0.7877000 21.15000 1.080000  20.96000 1.147000  0.1833000      1.575000  
1 1 1 2  24 19 o 23.84000 1.054000  24.28000 1.396000  23.41000 1.580000  0.8727000      2.108000  
1 1 1 2  24 20 o 73.62000 0.9229000 75.07000 1.316000  72.18000 1.294000  2.892000       1.846000  
1 1 1 2  24 21 o 22.22000 0.7604000 21.81000 1.047000  22.64000 1.103000  -0.8288000     1.521000  
1 1 1 2  24 22 o 6.337000 1.644000  7.441000 2.390000  5.233000 2.258000  2.207000       3.288000  
1 1 1 2  24 23 o 22.03000 0.7692000 21.63000 1.065000  22.43000 1.110000  -0.7972000     1.538000  
1 1 1 2  24 24 o 6.372000 1.708000  5.792000 2.329000  6.951000 2.499000  -1.159000      3.416000  
1 1 1 2  24 25 f 63.68000 0.8261000 64.43000 1.172000  62.92000 1.165000  1.508000       1.652000  
1 1 1 2  24 26 o 42.79000 0.6730000 43.25000 0.9410000 42.34000 0.9623000 0.9060000      1.346000  
1 1 1 2  24 27 o 77.17000 0.9662000 77.09000 1.361000  77.25000 1.372000  -0.1578000     1.932000  
1 1 1 2  24 28 o 7.301000 1.778000  6.139000 2.434000  8.463000 2.592000  -2.324000      3.556000  
1 1 1 2  24 29 o 18.71000 0.9549000 17.71000 1.367000  19.72000 1.334000  -2.016000      1.910000  
1 1 1 2  24 30 o 21.94000 1.218000  21.40000 1.717000  22.48000 1.727000  -1.083000      2.436000  
1 1 1 2  24 31 o 31.01000 0.7234000 30.54000 1.017000  31.49000 1.030000  -0.9505000     1.447000  
1 1 1 2  24 32 o 7.555000 2.127000  6.266000 2.799000  8.845000 3.202000  -2.579000      4.253000  
1 1 1 2  24 33 o 13.96000 1.360000  13.10000 2.017000  14.83000 1.826000  -1.732000      2.721000  
1 1 1 2  24 34 o 27.07000 0.9722000 28.33000 1.122000  25.81000 1.588000  2.519000       1.944000  
1 1 1 2  24 35 o 16.15000 1.660000  15.26000 2.466000  17.05000 2.222000  -1.786000      3.320000  
1 1 1 2  24 36 o 23.21000 0.9231000 22.96000 1.298000  23.45000 1.313000  -0.4880000     1.846000  
1 1 1 2  24 37 o 35.63000 0.7355000 35.83000 1.028000  35.42000 1.052000  0.4062000      1.471000  
1 1 1 2  24 38 o 12.46000 1.554000  12.22000 2.194000  12.70000 2.200000  -0.4808000     3.107000  
1 1 1 2  24 39 o 24.53000 0.8553000 23.89000 1.223000  25.17000 1.196000  -1.278000      1.711000  
1 1 1 2  24 40 o 17.75000 1.133000  17.15000 1.647000  18.35000 1.556000  -1.205000      2.266000  
1 1 1 2  24 41 o 19.68000 1.060000  18.95000 1.539000  20.41000 1.458000  -1.458000      2.120000  
1 1 1 2  24 42 o 46.24000 1.050000  46.24000 1.474000  46.25000 1.497000  -0.7561000E-02 2.101000  
1 1 1 2  24 43 f 19.66000 1.459000  18.18000 2.158000  21.15000 1.964000  -2.964000      2.918000  
1 1 1 2  25 0  o 35.08000 0.7301000 35.08000 0.7301000 35.08000 0.7301000 0.000000       0.000000  
1 1 1 2  25 1  o 107.4000 0.9790000 107.1000 1.476000  107.6000 1.287000  -0.4851000     1.958000  
1 1 1 2  25 2  o 56.98000 0.6295000 57.04000 1.061000  56.93000 0.6769000 0.1105000      1.259000  
1 1 1 2  25 3  o 67.62000 0.7763000 67.46000 1.199000  67.78000 0.9867000 -0.3206000     1.553000  
1 1 1 2  25 4  o 53.35000 0.5505000 53.23000 0.8236000 53.48000 0.7306000 -0.2503000     1.101000  
1 1 1 2  25 5  o 72.87000 0.7370000 72.35000 1.035000  73.39000 1.050000  -1.042000      1.474000  
1 1 1 2  25 6  o 65.53000 0.6055000 65.63000 0.9570000 65.42000 0.7422000 0.2147000      1.211000  
1 1 1 2  25 7  o 61.85000 0.5775000 61.44000 0.9099000 62.27000 0.7116000 -0.8308000     1.155000  
1 1 1 2  25 8  o 83.49000 0.7414000 83.52000 1.173000  83.46000 0.9070000 0.5610000E-01  1.483000  
1 1 1 2  25 9  o 90.32000 0.7951000 90.30000 1.258000  90.34000 0.9722000 -0.3939000E-01 1.590000  
1 1 1 2  25 10 f 124.4000 1.128000  124.5000 1.707000  124.4000 1.476000  0.9832000E-01  2.256000  
1 1 1 2  25 11 f 99.27000 0.9083000 98.46000 1.366000  100.1000 1.198000  -1.622000      1.817000  
1 1 1 2  25 12 o 27.32000 0.4815000 26.08000 0.6350000 28.56000 0.7238000 -2.480000      0.9629000 
1 1 1 2  25 13 o 54.69000 0.8380000 56.46000 1.485000  52.92000 0.7776000 3.536000       1.676000  
1 1 1 2  25 14 o 34.05000 0.6412000 33.48000 0.8905000 34.61000 0.9228000 -1.129000      1.282000  
1 1 1 2  25 15 o 59.30000 1.105000  59.51000 1.552000  59.10000 1.572000  0.4065000      2.209000  
1 1 1 2  25 16 f 50.34000 0.7083000 49.91000 0.9801000 50.78000 1.023000  -0.8641000     1.417000  
1 1 1 2  25 17 o 39.20000 0.6449000 40.08000 0.9010000 38.31000 0.9231000 1.768000       1.290000  
1 1 1 2  25 18 o 91.41000 1.111000  92.14000 1.579000  90.67000 1.563000  1.466000       2.222000  
1 1 1 2  25 19 o 31.36000 0.6560000 31.69000 0.9023000 31.03000 0.9525000 0.6637000      1.312000  
1 1 1 2  25 20 o 66.59000 0.8501000 66.83000 1.199000  66.34000 1.205000  0.4881000      1.700000  
1 1 1 2  25 21 o 33.84000 0.6609000 35.20000 0.9109000 32.49000 0.9578000 2.707000       1.322000  
1 1 1 2  25 22 o 54.14000 0.9163000 54.47000 1.489000  53.82000 1.068000  0.6574000      1.833000  
1 1 1 2  25 23 o 13.33000 1.844000  13.69000 2.424000  12.97000 2.779000  0.7215000      3.688000  
1 1 1 2  25 24 o 13.89000 1.169000  14.14000 1.555000  13.63000 1.746000  0.5147000      2.338000  
1 1 1 2  25 25 o 26.00000 0.7257000 26.37000 0.9891000 25.64000 1.062000  0.7320000      1.451000  
1 1 1 2  25 26 o 8.534000 1.728000  9.533000 2.324000  7.536000 2.559000  1.997000       3.457000  
1 1 1 2  25 27 o 51.88000 0.7336000 51.59000 1.026000  52.16000 1.049000  -0.5651000     1.467000  
1 1 1 2  25 28 o 43.13000 0.7035000 43.75000 0.9928000 42.52000 0.9969000 1.237000       1.407000  
1 1 1 2  25 29 o 36.26000 0.9877000 35.43000 1.374000  37.09000 1.419000  -1.664000      1.975000  
1 1 1 2  25 30 o 48.39000 0.7341000 48.66000 1.032000  48.11000 1.044000  0.5488000      1.468000  
1 1 1 2  25 31 o 46.51000 1.030000  45.75000 1.440000  47.27000 1.472000  -1.518000      2.059000  
1 1 1 2  25 32 o 14.86000 1.260000  14.28000 1.834000  15.45000 1.729000  -1.163000      2.521000  
1 1 1 2  25 33 o 35.78000 0.7127000 35.56000 0.9975000 36.01000 1.018000  -0.4446000     1.425000  
1 1 1 2  25 34 o 45.18000 0.7274000 45.40000 1.023000  44.97000 1.034000  0.4246000      1.455000  
1 1 1 2  25 35 o 38.61000 0.7275000 39.04000 1.010000  38.17000 1.047000  0.8632000      1.455000  
1 1 1 2  25 36 o 20.37000 0.9903000 20.62000 1.355000  20.12000 1.444000  0.5062000      1.981000  
1 1 1 2  25 37 o 32.22000 0.7600000 33.13000 1.049000  31.31000 1.100000  1.822000       1.520000  
1 1 1 2  25 38 o 22.10000 1.231000  22.63000 1.726000  21.57000 1.756000  1.063000       2.462000  
1 1 1 2  25 39 o 15.63000 1.472000  16.61000 2.202000  14.65000 1.953000  1.963000       2.944000  
1 1 1 2  25 40 o 46.79000 0.7599000 46.84000 1.066000  46.74000 1.083000  0.9861000E-01  1.520000  
1 1 1 2  25 41 o 7.685000 2.176000  8.176000 3.155000  7.193000 2.998000  0.9834000      4.352000  
1 1 1 2  25 42 o 7.281000 2.141000  7.475000 3.063000  7.088000 2.991000  0.3872000      4.281000  
1 1 1 2  26 0  o 29.92000 0.6172000 29.92000 0.6172000 29.92000 0.6172000 0.000000       0.000000  
1 1 1 2  26 1  o 35.09000 0.4541000 35.30000 0.6767000 34.87000 0.6056000 0.4321000      0.9081000 
1 1 1 2  26 2  o 60.45000 0.5874000 60.85000 0.8889000 60.04000 0.7682000 0.8092000      1.175000  
1 1 1 2  26 3  o 52.58000 0.6075000 52.96000 0.9892000 52.20000 0.7056000 0.7578000      1.215000  
1 1 1 2  26 4  o 53.09000 0.5374000 53.69000 0.8120000 52.48000 0.7042000 1.212000       1.075000  
1 1 1 2  26 5  o 27.63000 0.5528000 28.69000 0.8665000 26.58000 0.6867000 2.105000       1.106000  
1 1 1 2  26 6  o 64.95000 0.6198000 64.78000 0.9367000 65.12000 0.8118000 -0.3337000     1.240000  
1 1 1 2  26 7  o 103.5000 0.9028000 103.5000 1.427000  103.6000 1.106000  -0.1849000     1.806000  
1 1 1 2  26 8  o 34.17000 0.4255000 34.00000 0.6744000 34.34000 0.5190000 -0.3405000     0.8510000 
1 1 1 2  26 9  o 59.91000 0.5548000 59.94000 0.8789000 59.88000 0.6773000 0.5582000E-01  1.110000  
1 1 1 2  26 10 o 40.23000 0.5390000 40.85000 0.8967000 39.60000 0.5982000 1.253000       1.078000  
1 1 1 2  26 11 o 55.37000 0.5456000 55.47000 0.7223000 55.27000 0.8178000 0.2029000      1.091000  
1 1 1 2  26 12 o 103.1000 1.126000  102.9000 1.745000  103.3000 1.424000  -0.3961000     2.252000  
1 1 1 2  26 13 o 31.13000 0.5560000 30.60000 0.9091000 31.65000 0.6404000 -1.048000      1.112000  
1 1 1 2  26 14 o 64.14000 1.176000  64.57000 1.661000  63.72000 1.665000  0.8546000      2.352000  
1 1 1 2  26 15 f 82.47000 1.013000  83.21000 1.441000  81.73000 1.425000  1.488000       2.027000  
1 1 1 2  26 16 o 70.32000 0.8863000 69.90000 1.243000  70.74000 1.264000  -0.8373000     1.773000  
1 1 1 2  26 17 o 34.68000 0.6422000 34.68000 0.8968000 34.69000 0.9196000 -0.1484000E-01 1.284000  
1 1 1 2  26 18 o 23.42000 0.7318000 23.56000 1.016000  23.28000 1.053000  0.2801000      1.464000  
1 1 1 2  26 19 o 33.52000 0.6433000 34.35000 0.8922000 32.69000 0.9271000 1.655000       1.287000  
1 1 1 2  26 20 o 36.32000 0.6489000 35.94000 0.9066000 36.69000 0.9287000 -0.7540000     1.298000  
1 1 1 2  26 21 o 29.30000 0.6770000 29.93000 0.9349000 28.68000 0.9795000 1.246000       1.354000  
1 1 1 2  26 22 o 16.43000 0.9851000 16.88000 1.316000  15.99000 1.466000  0.8921000      1.970000  
1 1 1 2  26 23 o 34.08000 0.7967000 34.17000 0.9357000 33.99000 1.290000  0.1762000      1.593000  
1 1 1 2  26 24 o 42.19000 0.6760000 42.55000 0.9478000 41.82000 0.9642000 0.7288000      1.352000  
1 1 1 2  26 25 f 46.32000 0.6992000 45.97000 0.9777000 46.66000 0.9997000 -0.6927000     1.398000  
1 1 1 2  26 26 o 28.78000 1.084000  29.88000 1.468000  27.68000 1.594000  2.199000       2.167000  
1 1 1 2  26 27 o 42.40000 0.8899000 43.37000 1.001000  41.42000 1.472000  1.959000       1.780000  
1 1 1 2  26 28 o 24.16000 1.112000  25.28000 1.497000  23.04000 1.645000  2.242000       2.224000  
1 1 1 2  26 29 o 61.58000 0.8276000 62.20000 1.172000  60.95000 1.169000  1.247000       1.655000  
1 1 1 2  26 30 o 30.21000 1.041000  29.54000 1.465000  30.87000 1.479000  -1.334000      2.082000  
1 1 1 2  26 31 f 13.96000 1.322000  14.08000 1.838000  13.84000 1.899000  0.2400000      2.643000  
1 1 1 2  26 32 o 23.50000 0.8726000 23.56000 1.224000  23.43000 1.244000  0.1288000      1.745000  
1 1 1 2  26 33 o 56.38000 0.7936000 56.59000 1.120000  56.17000 1.125000  0.4165000      1.587000  
1 1 1 2  26 34 f 39.17000 0.7177000 39.74000 1.008000  38.60000 1.022000  1.138000       1.435000  
1 1 1 2  26 35 o 32.54000 0.7474000 32.48000 1.045000  32.60000 1.069000  -0.1146000     1.495000  
1 1 1 2  26 36 o 6.902000 1.871000  6.182000 2.556000  7.623000 2.732000  -1.440000      3.741000  
1 1 1 2  26 37 o 5.860000 1.775000  5.267000 2.375000  6.452000 2.639000  -1.185000      3.550000  
1 1 1 2  26 38 o 10.24000 1.828000  8.886000 2.734000  11.60000 2.427000  -2.713000      3.656000  
1 1 1 2  26 39 o 15.89000 1.277000  14.99000 1.884000  16.78000 1.725000  -1.793000      2.554000  
1 1 1 2  26 40 o 12.21000 2.131000  11.21000 3.172000  13.22000 2.848000  -2.018000      4.263000  
1 1 1 2  26 41 o 21.87000 1.366000  22.95000 1.848000  20.79000 2.011000  2.158000       2.732000  
1 1 1 2  27 0  o 15.54000 0.8802000 15.54000 0.8802000 15.54000 0.8802000 0.000000       0.000000  
1 1 1 2  27 1  o 76.04000 0.6589000 76.21000 0.9338000 75.88000 0.9299000 0.3373000      1.318000  
1 1 1 2  27 2  o 43.90000 0.5127000 42.92000 0.7146000 44.88000 0.7353000 -1.956000      1.025000  
1 1 1 2  27 3  o 28.85000 0.4348000 28.97000 0.6743000 28.73000 0.5492000 0.2418000      0.8696000 
1 1 1 2  27 4  o 60.06000 0.6681000 61.08000 1.097000  59.04000 0.7634000 2.039000       1.336000  
1 1 1 2  27 5  o 74.27000 0.6962000 73.26000 1.041000  75.27000 0.9252000 -2.005000      1.392000  
1 1 1 2  27 6  o 49.61000 0.5463000 49.82000 0.7756000 49.40000 0.7697000 0.4221000      1.093000  
1 1 1 2  27 7  o 106.5000 0.9299000 106.7000 1.473000  106.3000 1.135000  0.4475000      1.860000  
1 1 1 2  27 8  o 59.15000 0.5515000 59.07000 0.8723000 59.23000 0.6751000 -0.1591000     1.103000  
1 1 1 2  27 9  o 42.55000 0.4698000 42.25000 0.7085000 42.85000 0.6171000 -0.6057000     0.9396000 
1 1 1 2  27 10 o 9.579000 1.061000  10.23000 1.633000  8.932000 1.357000  1.293000       2.123000  
1 1 1 2  27 11 o 47.86000 0.5839000 47.79000 0.9082000 47.92000 0.7341000 -0.1235000     1.168000  
1 1 1 2  27 12 o 32.03000 0.7961000 31.05000 1.315000  33.02000 0.8984000 -1.966000      1.592000  
1 1 1 2  27 13 o 21.52000 0.8989000 19.57000 1.659000  23.47000 0.6917000 -3.903000      1.798000  
1 1 1 2  27 14 o 82.28000 1.012000  82.74000 1.434000  81.82000 1.427000  0.9246000      2.023000  
1 1 1 2  27 15 o 12.99000 1.190000  12.72000 1.667000  13.26000 1.698000  -0.5430000     2.380000  
1 1 1 2  27 16 o 24.33000 0.7213000 24.55000 0.9868000 24.11000 1.052000  0.4382000      1.443000  
1 1 1 2  27 17 o 12.38000 1.264000  12.57000 1.700000  12.18000 1.870000  0.3851000      2.527000  
1 1 1 2  27 18 o 10.73000 1.453000  11.53000 1.869000  9.940000 2.226000  1.586000       2.906000  
1 1 1 2  27 19 o 30.53000 0.6600000 30.72000 0.9224000 30.33000 0.9442000 0.3903000      1.320000  
1 1 1 2  27 20 o 46.10000 0.6852000 45.86000 0.9594000 46.34000 0.9785000 -0.4832000     1.370000  
1 1 1 2  27 21 o 9.784000 1.618000  9.969000 2.205000  9.599000 2.368000  0.3697000      3.236000  
1 1 1 2  27 22 o 68.90000 0.8793000 68.70000 1.237000  69.09000 1.250000  -0.3890000     1.759000  
1 1 1 2  27 23 o 48.66000 0.7122000 48.83000 0.9992000 48.49000 1.015000  0.3371000      1.424000  
1 1 1 2  27 24 f 23.56000 0.7881000 24.07000 1.078000  23.05000 1.150000  1.018000       1.576000  
1 1 1 2  27 25 o 34.55000 0.6860000 34.24000 0.9537000 34.86000 0.9863000 -0.6174000     1.372000  
1 1 1 2  27 26 o 42.45000 0.9491000 42.75000 1.328000  42.16000 1.356000  0.5921000      1.898000  
1 1 1 2  27 27 o 21.95000 1.132000  21.83000 1.578000  22.07000 1.624000  -0.2382000     2.264000  
1 1 1 2  27 28 o 27.24000 0.9563000 25.69000 1.587000  28.80000 1.067000  -3.113000      1.913000  
1 1 1 2  27 29 o 17.60000 1.586000  17.65000 2.174000  17.55000 2.311000  0.9550000E-01  3.172000  
1 1 1 2  27 30 o 15.63000 1.799000  14.26000 2.672000  17.01000 2.409000  -2.749000      3.598000  
1 1 1 2  27 31 o 36.39000 0.9061000 36.81000 1.022000  35.97000 1.496000  0.8452000      1.812000  
1 1 1 2  27 32 o 41.32000 0.7180000 41.78000 1.004000  40.85000 1.027000  0.9331000      1.436000  
1 1 1 2  27 33 o 14.18000 1.384000  12.79000 2.131000  15.57000 1.767000  -2.780000      2.768000  
1 1 1 2  27 34 o 37.82000 0.7224000 38.16000 1.013000  37.48000 1.031000  0.6761000      1.445000  
1 1 1 2  27 35 o 20.60000 0.9994000 21.32000 1.362000  19.88000 1.463000  1.440000       1.999000  
1 1 1 2  27 36 o 34.14000 0.7527000 33.97000 1.058000  34.31000 1.071000  -0.3370000     1.505000  
1 1 1 2  27 37 o 27.53000 0.8163000 27.10000 1.152000  27.95000 1.157000  -0.8461000     1.633000  
1 1 1 2  27 38 o 9.601000 1.974000  9.371000 2.796000  9.831000 2.788000  -0.4605000     3.949000  
1 1 1 2  27 39 o 28.87000 1.127000  29.79000 1.558000  27.96000 1.628000  1.834000       2.254000  
1 1 1 2  27 40 o 12.84000 3.035000  ?        ?         12.84000 3.035000  ?              ?         
1 1 1 2  28 0  o 28.47000 0.7043000 28.47000 0.7043000 28.47000 0.7043000 0.000000       0.000000  
1 1 1 2  28 1  o 46.73000 0.4682000 46.30000 0.6591000 47.15000 0.6652000 -0.8589000     0.9365000 
1 1 1 2  28 2  o 37.63000 0.4604000 37.70000 0.6863000 37.57000 0.6138000 0.1267000      0.9207000 
1 1 1 2  28 3  o 46.14000 0.4954000 45.99000 0.7411000 46.29000 0.6577000 -0.3017000     0.9908000 
1 1 1 2  28 4  o 9.505000 1.149000  10.91000 1.794000  8.104000 1.438000  2.802000       2.299000  
1 1 1 2  28 5  o 89.98000 0.9437000 90.48000 1.545000  89.47000 1.083000  1.006000       1.887000  
1 1 1 2  28 6  o 27.75000 0.5581000 28.81000 0.8809000 26.70000 0.6855000 2.102000       1.116000  
1 1 1 2  28 7  o 29.75000 0.4431000 30.19000 0.6795000 29.31000 0.5689000 0.8730000      0.8862000 
1 1 1 2  28 8  o 31.14000 0.5245000 32.10000 0.8809000 30.19000 0.5696000 1.906000       1.049000  
1 1 1 2  28 9  o 111.3000 1.219000  113.5000 1.917000  109.1000 1.508000  4.354000       2.439000  
1 1 1 2  28 10 o 52.07000 0.6243000 50.29000 0.9572000 53.86000 0.8017000 -3.566000      1.249000  
1 1 1 2  28 11 o 52.22000 0.6908000 ?        ?         52.22000 0.6908000 ?              ?         
1 1 1 2  28 12 o 33.49000 0.7827000 31.92000 1.305000  35.06000 0.8647000 -3.139000      1.565000  
1 1 1 2  28 13 o 57.04000 0.7579000 57.16000 1.069000  56.92000 1.075000  0.2457000      1.516000  
1 1 1 2  28 14 o 16.53000 0.9414000 16.58000 1.316000  16.47000 1.346000  0.1120000      1.883000  
1 1 1 2  28 15 o 5.103000 1.541000  5.808000 2.320000  4.398000 2.030000  1.410000       3.083000  
1 1 1 2  28 16 o 31.18000 0.6639000 32.58000 0.9163000 29.77000 0.9611000 2.805000       1.328000  
1 1 1 2  28 17 o 54.82000 0.7450000 54.92000 1.048000  54.71000 1.059000  0.2075000      1.490000  
1 1 1 2  28 18 o 34.69000 0.6549000 33.88000 0.9102000 35.50000 0.9420000 -1.620000      1.310000  
1 1 1 2  28 19 o 25.80000 0.7181000 25.51000 1.001000  26.09000 1.030000  -0.5802000     1.436000  
1 1 1 2  28 20 o 60.18000 0.7983000 59.48000 1.112000  60.88000 1.145000  -1.400000      1.597000  
1 1 1 2  28 21 o 21.18000 0.8326000 21.83000 1.130000  20.52000 1.223000  1.311000       1.665000  
1 1 1 2  28 22 o 42.45000 0.6797000 42.74000 0.9536000 42.16000 0.9687000 0.5831000      1.359000  
1 1 1 2  28 23 o 17.18000 0.9934000 16.67000 1.410000  17.70000 1.400000  -1.031000      1.987000  
1 1 1 2  28 24 o 33.99000 0.6845000 33.99000 0.9502000 33.98000 0.9856000 0.4696000E-02  1.369000  
1 1 1 2  28 25 o 7.642000 2.022000  8.630000 2.941000  6.655000 2.777000  1.975000       4.045000  
1 1 1 2  28 26 o 15.04000 1.649000  16.40000 2.040000  13.69000 2.590000  2.706000       3.297000  
1 1 1 2  28 27 o 35.91000 1.032000  36.15000 1.436000  35.67000 1.482000  0.4816000      2.064000  
1 1 1 2  28 28 o 15.62000 1.823000  16.25000 2.407000  15.00000 2.739000  1.246000       3.646000  
1 1 1 2  28 29 o 39.87000 0.7083000 40.18000 0.9838000 39.55000 1.019000  0.6255000      1.417000  
1 1 1 2  28 30 o 55.51000 0.7868000 55.74000 1.101000  55.28000 1.125000  0.4658000      1.574000  
1 1 1 2  28 31 o 52.40000 0.7608000 52.10000 1.066000  52.70000 1.085000  -0.5949000     1.522000  
1 1 1 2  28 32 o 49.67000 0.7440000 50.10000 1.047000  49.25000 1.057000  0.8530000      1.488000  
1 1 1 2  28 33 o 11.23000 1.677000  10.73000 2.431000  11.73000 2.312000  -0.9906000     3.354000  
1 1 1 2  28 34 o 30.79000 1.125000  30.31000 1.564000  31.26000 1.616000  -0.9459000     2.249000  
1 1 1 2  28 35 o 28.60000 1.069000  29.52000 1.147000  27.67000 1.805000  1.850000       2.138000  
1 1 1 2  28 36 o 29.50000 0.8137000 29.72000 1.126000  29.27000 1.175000  0.4510000      1.627000  
1 1 1 2  28 37 o 30.46000 0.9601000 29.81000 1.136000  31.11000 1.548000  -1.297000      1.920000  
1 1 1 2  28 38 o 24.31000 1.309000  23.20000 1.922000  25.42000 1.779000  -2.216000      2.619000  
1 1 1 2  29 0  o 77.52000 0.9552000 77.52000 0.9552000 77.52000 0.9552000 0.000000       0.000000  
1 1 1 2  29 1  o 36.83000 0.4371000 37.10000 0.6196000 36.56000 0.6167000 0.5383000      0.8742000 
1 1 1 2  29 2  o 55.36000 0.5189000 55.53000 0.7359000 55.19000 0.7316000 0.3474000      1.038000  
1 1 1 2  29 3  o 21.92000 0.5133000 21.45000 0.7671000 22.38000 0.6823000 -0.9354000     1.027000  
1 1 1 2  29 4  o 40.56000 0.4676000 40.32000 0.7046000 40.80000 0.6149000 -0.4892000     0.9352000 
1 1 1 2  29 5  o 84.17000 0.9352000 83.74000 1.444000  84.60000 1.189000  -0.8610000     1.870000  
1 1 1 2  29 6  o 42.55000 0.5819000 42.37000 0.7206000 42.73000 0.9139000 -0.3643000     1.164000  
1 1 1 2  29 7  o 56.53000 0.5604000 56.39000 0.8485000 56.66000 0.7323000 -0.2735000     1.121000  
1 1 1 2  29 8  o 51.74000 0.6781000 51.19000 0.9563000 52.29000 0.9616000 -1.097000      1.356000  
1 1 1 2  29 9  o 80.14000 0.9748000 80.63000 1.390000  79.66000 1.368000  0.9766000      1.950000  
1 1 1 2  29 10 o 11.95000 0.7957000 12.39000 1.161000  11.52000 1.089000  0.8705000      1.591000  
1 1 1 2  29 11 f 28.93000 0.5529000 28.56000 0.8995000 29.30000 0.6432000 -0.7350000     1.106000  
1 1 1 2  29 12 o 19.58000 0.5966000 19.38000 0.8434000 19.77000 0.8441000 -0.3963000     1.193000  
1 1 1 2  29 13 o 42.39000 0.6642000 43.05000 0.9346000 41.72000 0.9439000 1.321000       1.328000  
1 1 1 2  29 14 o 10.25000 1.539000  11.42000 1.943000  9.083000 2.388000  2.333000       3.078000  
1 1 1 2  29 15 o 72.35000 0.9109000 72.13000 1.281000  72.56000 1.295000  -0.4258000     1.822000  
1 1 1 2  29 16 o 13.15000 1.204000  12.24000 1.789000  14.05000 1.613000  -1.813000      2.409000  
1 1 1 2  29 17 o 13.87000 1.119000  13.84000 1.560000  13.90000 1.604000  -0.6427000E-01 2.238000  
1 1 1 2  29 18 o 19.59000 0.8549000 19.88000 1.177000  19.30000 1.240000  0.5768000      1.710000  
1 1 1 2  29 19 o 31.23000 0.6916000 31.53000 0.9569000 30.94000 0.9988000 0.5902000      1.383000  
1 1 1 2  29 20 o 39.56000 0.6771000 39.27000 0.9467000 39.84000 0.9684000 -0.5704000     1.354000  
1 1 1 2  29 21 o 23.64000 0.7881000 24.10000 1.083000  23.18000 1.145000  0.9128000      1.576000  
1 1 1 2  29 22 o 8.764000 1.773000  8.070000 2.529000  9.459000 2.486000  -1.389000      3.546000  
1 1 1 2  29 23 o 32.16000 0.7129000 32.46000 0.9857000 31.86000 1.030000  0.5979000      1.426000  
1 1 1 2  29 24 o 33.97000 0.9560000 34.32000 1.327000  33.62000 1.376000  0.6985000      1.912000  
1 1 1 2  29 25 o 18.31000 1.052000  16.07000 1.618000  20.55000 1.346000  -4.480000      2.105000  
1 1 1 2  29 26 f 19.70000 1.486000  18.79000 2.117000  20.61000 2.085000  -1.821000      2.971000  
1 1 1 2  29 27 o 32.88000 1.008000  32.88000 1.008000  ?        ?         ?              ?         
1 1 1 2  29 28 o 82.18000 1.035000  82.50000 1.463000  81.86000 1.465000  0.6459000      2.070000  
1 1 1 2  29 29 o 23.33000 0.8732000 22.37000 1.249000  24.30000 1.220000  -1.930000      1.746000  
1 1 1 2  29 30 o 16.61000 1.122000  17.11000 1.511000  16.12000 1.661000  0.9951000      2.245000  
1 1 1 2  29 31 f 6.230000 1.780000  6.760000 2.575000  5.701000 2.459000  1.060000       3.560000  
1 1 1 2  29 32 o 11.68000 1.616000  10.80000 2.373000  12.57000 2.195000  -1.776000      3.232000  
1 1 1 2  29 33 o 26.25000 0.8317000 27.12000 1.120000  25.37000 1.230000  1.754000       1.663000  
1 1 1 2  29 34 o 28.29000 0.8160000 29.23000 1.139000  27.34000 1.169000  1.889000       1.632000  
1 1 1 2  29 35 o 28.50000 0.8523000 28.02000 1.206000  28.97000 1.204000  -0.9556000     1.705000  
1 1 1 2  29 36 o 16.77000 1.859000  17.53000 2.515000  16.02000 2.738000  1.506000       3.718000  
1 1 1 2  29 37 o 27.30000 1.260000  26.22000 1.819000  28.37000 1.744000  -2.151000      2.520000  
1 1 1 2  30 0  o 25.69000 0.6607000 25.69000 0.6607000 25.69000 0.6607000 -0.000000      0.000000  
1 1 1 2  30 1  o 13.60000 0.7343000 14.23000 0.9941000 12.97000 1.081000  1.262000       1.469000  
1 1 1 2  30 2  f 36.53000 0.4430000 37.33000 0.6309000 35.72000 0.6222000 1.614000       0.8861000 
1 1 1 2  30 3  o 42.52000 0.4551000 42.53000 0.6475000 42.51000 0.6399000 0.2401000E-01  0.9103000 
1 1 1 2  30 4  o 38.95000 0.4944000 38.29000 0.7048000 39.62000 0.6936000 -1.323000      0.9889000 
1 1 1 2  30 5  o 41.71000 0.5732000 41.84000 0.9073000 41.59000 0.7008000 0.2528000      1.146000  
1 1 1 2  30 6  f 72.25000 0.9030000 72.29000 1.274000  72.21000 1.280000  0.8438000E-01  1.806000  
1 1 1 2  30 7  o 43.82000 0.5772000 42.96000 0.7526000 44.68000 0.8754000 -1.719000      1.154000  
1 1 1 2  30 8  o 31.22000 0.5616000 30.88000 0.8155000 31.57000 0.7724000 -0.6845000     1.123000  
1 1 1 2  30 9  o 56.66000 0.7452000 56.93000 1.066000  56.40000 1.041000  0.5310000      1.490000  
1 1 1 2  30 10 o 43.89000 0.6342000 44.11000 0.9102000 43.66000 0.8833000 0.4520000      1.268000  
1 1 1 2  30 11 o 21.30000 0.5203000 21.33000 0.8178000 21.27000 0.6435000 0.6276000E-01  1.041000  
1 1 1 2  30 12 o 25.24000 0.4988000 26.04000 0.7080000 24.45000 0.7027000 1.589000       0.9975000 
1 1 1 2  30 13 o 37.32000 0.5723000 36.87000 0.9220000 37.77000 0.6781000 -0.8960000     1.145000  
1 1 1 2  30 14 o 68.58000 0.8755000 69.16000 1.244000  68.01000 1.232000  1.143000       1.751000  
1 1 1 2  30 15 o 17.32000 0.9538000 17.75000 1.316000  16.89000 1.381000  0.8608000      1.908000  
1 1 1 2  30 16 o 55.22000 0.7538000 55.00000 1.061000  55.44000 1.071000  -0.4420000     1.508000  
1 1 1 2  30 17 o 19.66000 0.8824000 19.26000 1.257000  20.05000 1.238000  -0.7930000     1.765000  
1 1 1 2  30 18 f 20.91000 0.8663000 21.43000 1.193000  20.39000 1.256000  1.043000       1.733000  
1 1 1 2  30 19 o 50.58000 0.7334000 50.80000 1.035000  50.36000 1.040000  0.4384000      1.467000  
1 1 1 2  30 20 o 9.505000 1.761000  10.45000 2.363000  8.557000 2.611000  1.896000       3.522000  
1 1 1 2  30 21 o 60.65000 0.8208000 60.89000 1.158000  60.42000 1.163000  0.4740000      1.642000  
1 1 1 2  30 22 o 34.80000 0.7238000 34.92000 1.009000  34.69000 1.039000  0.2380000      1.448000  
1 1 1 2  30 23 o 31.39000 0.9756000 31.07000 1.353000  31.71000 1.406000  -0.6367000     1.951000  
1 1 1 2  30 24 o 9.565000 1.818000  9.615000 2.527000  9.515000 2.615000  0.1002000      3.636000  
1 1 1 2  30 25 o 7.629000 2.194000  6.933000 2.971000  8.325000 3.230000  -1.392000      4.388000  
1 1 1 2  30 26 o 33.44000 0.7218000 32.76000 1.009000  34.11000 1.033000  -1.350000      1.444000  
1 1 1 2  30 27 o 6.355000 1.801000  6.845000 2.605000  5.865000 2.488000  0.9803000      3.603000  
1 1 1 2  30 28 o 10.66000 1.720000  8.986000 2.627000  12.33000 2.222000  -3.345000      3.440000  
1 1 1 2  30 29 o 22.63000 0.8747000 22.97000 1.203000  22.29000 1.270000  0.6876000      1.749000  
1 1 1 2  30 30 o 17.38000 1.106000  16.75000 1.592000  18.00000 1.536000  -1.250000      2.212000  
1 1 1 2  30 31 o 38.82000 0.7238000 38.49000 1.011000  39.15000 1.036000  -0.6566000     1.448000  
1 1 1 2  30 32 o 26.92000 0.8331000 27.39000 1.145000  26.45000 1.211000  0.9457000      1.666000  
1 1 1 2  30 33 o 5.850000 1.785000  5.323000 2.392000  6.377000 2.650000  -1.054000      3.570000  
1 1 1 2  30 34 o 8.496000 1.909000  10.37000 2.694000  6.620000 2.705000  3.752000       3.817000  
1 1 1 2  30 35 o 30.46000 1.116000  31.14000 1.547000  29.78000 1.609000  1.360000       2.232000  
1 1 1 2  30 36 o 17.70000 1.802000  16.40000 2.715000  18.99000 2.370000  -2.591000      3.604000  
1 1 1 2  31 0  o 55.00000 0.7388000 55.00000 0.7388000 55.00000 0.7388000 0.000000       0.000000  
1 1 1 2  31 1  o 37.43000 0.4455000 37.69000 0.6334000 37.17000 0.6266000 0.5142000      0.8910000 
1 1 1 2  31 2  f 26.32000 0.4643000 26.60000 0.6615000 26.04000 0.6516000 0.5588000      0.9285000 
1 1 1 2  31 3  o 25.55000 0.4695000 25.87000 0.6794000 25.23000 0.6481000 0.6440000      0.9389000 
1 1 1 2  31 4  o 7.039000 1.332000  7.606000 1.898000  6.472000 1.870000  1.133000       2.664000  
1 1 1 2  31 5  o 31.47000 0.4844000 31.88000 0.7043000 31.05000 0.6651000 0.8353000      0.9687000 
1 1 1 2  31 6  o 17.76000 0.8543000 16.43000 1.335000  19.09000 1.067000  -2.657000      1.709000  
1 1 1 2  31 7  o 17.22000 0.6907000 18.00000 1.044000  16.43000 0.9045000 1.567000       1.381000  
1 1 1 2  31 8  o 24.84000 0.5925000 22.84000 0.8530000 26.84000 0.8225000 -4.001000      1.185000  
1 1 1 2  31 9  o 40.51000 0.6130000 40.18000 0.8805000 40.85000 0.8531000 -0.6740000     1.226000  
1 1 1 2  31 10 o 17.21000 0.6123000 18.37000 0.9344000 16.05000 0.7916000 2.321000       1.225000  
1 1 1 2  31 11 f 60.11000 0.7221000 60.82000 1.130000  59.40000 0.8990000 1.415000       1.444000  
1 1 1 2  31 12 o 24.06000 0.7516000 23.74000 1.072000  24.39000 1.054000  -0.6571000     1.503000  
1 1 1 2  31 13 o 61.43000 0.8099000 61.22000 1.141000  61.64000 1.149000  -0.4166000     1.620000  
1 1 1 2  31 14 o 22.23000 0.8050000 22.75000 1.122000  21.71000 1.155000  1.040000       1.610000  
1 1 1 2  31 15 o 49.79000 0.7189000 50.27000 1.019000  49.31000 1.014000  0.9670000      1.438000  
1 1 1 2  31 16 o 32.77000 0.6949000 32.44000 0.9936000 33.10000 0.9718000 -0.6652000     1.390000  
1 1 1 2  31 17 o 9.932000 1.735000  10.04000 2.432000  9.823000 2.475000  0.2171000      3.470000  
1 1 1 2  31 18 o 30.44000 0.7336000 30.14000 1.036000  30.74000 1.039000  -0.6072000     1.467000  
1 1 1 2  31 19 o 49.85000 0.7397000 49.70000 1.041000  50.01000 1.052000  -0.3158000     1.479000  
1 1 1 2  31 20 o 19.51000 0.9599000 20.62000 1.272000  18.41000 1.438000  2.217000       1.920000  
1 1 1 2  31 21 o 10.36000 1.738000  11.22000 2.285000  9.504000 2.620000  1.713000       3.477000  
1 1 1 2  31 22 o 23.61000 1.117000  23.07000 1.586000  24.16000 1.573000  -1.096000      2.234000  
1 1 1 2  31 23 o 15.26000 1.662000  15.08000 2.832000  15.43000 1.738000  -0.3474000     3.323000  
1 1 1 2  31 24 f 17.71000 1.711000  19.15000 2.239000  16.28000 2.587000  2.877000       3.421000  
1 1 1 2  31 25 o 16.85000 1.135000  17.64000 1.512000  16.07000 1.693000  1.575000       2.270000  
1 1 1 2  31 26 o 18.53000 1.072000  19.40000 1.439000  17.67000 1.590000  1.734000       2.144000  
1 1 1 2  31 27 o 6.026000 1.777000  6.524000 2.599000  5.528000 2.425000  0.9958000      3.554000  
1 1 1 2  31 28 o 26.06000 0.8302000 25.82000 1.164000  26.30000 1.184000  -0.4775000     1.660000  
1 1 1 2  31 29 o 27.16000 0.8253000 27.43000 1.147000  26.88000 1.187000  0.5481000      1.651000  
1 1 1 2  31 30 o 32.33000 0.7731000 32.45000 1.077000  32.22000 1.110000  0.2308000      1.546000  
1 1 1 2  31 31 o 5.650000 1.760000  5.307000 2.400000  5.992000 2.575000  -0.6847000     3.520000  
1 1 1 2  31 32 o 16.46000 1.301000  17.48000 1.700000  15.43000 1.971000  2.052000       2.602000  
1 1 1 2  31 33 o 8.603000 1.978000  10.03000 2.793000  7.174000 2.802000  2.858000       3.956000  
1 1 1 2  31 34 o 23.07000 1.312000  23.39000 1.804000  22.76000 1.906000  0.6289000      2.624000  
1 1 1 2  32 0  o 4.699000 2.443000  4.699000 2.443000  4.699000 2.443000  0.000000       0.000000  
1 1 1 2  32 1  o 26.54000 0.4928000 26.47000 0.6999000 26.60000 0.6939000 -0.1299000     0.9856000 
1 1 1 2  32 2  o 73.86000 0.7022000 74.46000 0.9336000 73.26000 1.049000  1.197000       1.404000  
1 1 1 2  32 3  o 8.094000 1.298000  8.931000 1.716000  7.258000 1.949000  1.673000       2.596000  
1 1 1 2  32 4  o 31.52000 0.4777000 32.30000 0.6640000 30.74000 0.6868000 1.560000       0.9553000 
1 1 1 2  32 5  o 4.154000 1.299000  4.143000 1.861000  4.166000 1.813000  -0.2302000E-01 2.598000  
1 1 1 2  32 6  o 26.58000 0.9087000 27.72000 1.247000  25.43000 1.322000  2.292000       1.817000  
1 1 1 2  32 7  o 20.19000 2.016000  20.19000 2.016000  ?        ?         ?              ?         
1 1 1 2  32 8  o 6.351000 1.987000  5.934000 2.735000  6.768000 2.883000  -0.8342000     3.974000  
1 1 1 2  32 9  o 45.17000 0.6959000 45.11000 0.9836000 45.23000 0.9848000 -0.1221000     1.392000  
1 1 1 2  32 10 o 30.14000 0.6990000 30.77000 0.9896000 29.52000 0.9874000 1.252000       1.398000  
1 1 1 2  32 11 o 15.05000 1.153000  16.11000 1.527000  13.98000 1.727000  2.126000       2.305000  
1 1 1 2  32 12 o 29.75000 0.7159000 29.82000 1.013000  29.68000 1.012000  0.1414000      1.432000  
1 1 1 2  32 13 f 25.38000 0.7736000 24.93000 1.104000  25.84000 1.084000  -0.9148000     1.547000  
1 1 1 2  32 14 o 9.923000 1.669000  9.155000 2.491000  10.69000 2.223000  -1.536000      3.338000  
1 1 1 2  32 15 o 10.83000 1.573000  10.97000 2.208000  10.68000 2.241000  0.2816000      3.146000  
1 1 1 2  32 16 o 27.43000 0.7493000 27.40000 1.061000  27.46000 1.058000  -0.5796000E-01 1.499000  
1 1 1 2  32 17 o 20.32000 0.9343000 20.16000 1.323000  20.48000 1.319000  -0.3255000     1.869000  
1 1 1 2  32 18 o 36.92000 0.7139000 37.19000 1.005000  36.66000 1.014000  0.5220000      1.428000  
1 1 1 2  32 19 o 41.39000 0.7126000 41.20000 1.004000  41.58000 1.011000  -0.3792000     1.425000  
1 1 1 2  32 20 o 33.87000 0.9418000 35.20000 1.320000  32.54000 1.343000  2.665000       1.884000  
1 1 1 2  32 21 o 10.32000 2.040000  12.63000 2.747000  8.007000 3.018000  4.628000       4.081000  
1 1 1 2  32 22 o 24.18000 1.359000  24.45000 1.916000  23.91000 1.927000  0.5408000      2.718000  
1 1 1 2  32 23 o 19.27000 1.452000  20.23000 1.449000  18.32000 2.516000  1.909000       2.904000  
1 1 1 2  32 24 o 8.579000 1.921000  8.078000 2.713000  9.081000 2.721000  -1.003000      3.842000  
1 1 1 2  32 25 o 16.89000 1.183000  16.52000 1.677000  17.25000 1.668000  -0.7322000     2.365000  
1 1 1 2  32 26 o 7.373000 1.915000  6.597000 2.630000  8.149000 2.783000  -1.552000      3.829000  
1 1 1 2  32 27 o 22.81000 0.9319000 22.85000 1.306000  22.78000 1.330000  0.7458000E-01  1.864000  
1 1 1 2  32 28 o 11.53000 1.717000  12.62000 2.242000  10.44000 2.602000  2.176000       3.435000  
1 1 1 2  32 29 o 5.079000 1.655000  4.846000 2.270000  5.312000 2.411000  -0.4665000     3.311000  
1 1 1 2  32 30 o 30.31000 0.8232000 29.56000 1.177000  31.07000 1.151000  -1.511000      1.646000  
1 1 1 2  32 31 o 5.145000 1.680000  4.819000 2.276000  5.471000 2.473000  -0.6521000     3.361000  
1 1 1 2  32 32 o 15.57000 1.838000  15.50000 2.550000  15.64000 2.648000  -0.1434000     3.676000  
1 1 1 2  32 33 o 13.62000 2.020000  14.79000 2.600000  12.45000 3.092000  2.333000       4.040000  
1 1 1 2  33 0  o 10.99000 1.564000  10.99000 1.564000  10.99000 1.564000  0.000000       0.000000  
1 1 1 2  33 1  o 49.89000 0.5454000 49.37000 0.7236000 50.42000 0.8162000 -1.048000      1.091000  
1 1 1 2  33 2  o 21.70000 0.6057000 22.39000 0.8071000 21.00000 0.9032000 1.387000       1.211000  
1 1 1 2  33 3  o 19.80000 0.7383000 20.00000 1.099000  19.61000 0.9867000 0.3949000      1.477000  
1 1 1 2  33 4  o 21.18000 0.9551000 20.84000 1.236000  21.53000 1.457000  -0.6933000     1.910000  
1 1 1 2  33 5  o 32.17000 0.9111000 32.39000 1.276000  31.95000 1.301000  0.4378000      1.822000  
1 1 1 2  33 6  f 24.44000 1.001000  24.18000 1.386000  24.71000 1.445000  -0.5231000     2.003000  
1 1 1 2  33 7  o 9.705000 3.373000  9.705000 3.373000  ?        ?         ?              ?         
1 1 1 2  33 8  o 23.58000 0.9367000 22.80000 1.186000  24.35000 1.450000  -1.543000      1.873000  
1 1 1 2  33 9  o 13.19000 1.316000  12.49000 1.990000  13.89000 1.722000  -1.400000      2.632000  
1 1 1 2  33 10 o 27.94000 0.7273000 28.43000 1.027000  27.45000 1.030000  0.9750000      1.455000  
1 1 1 2  33 11 o 31.63000 0.6977000 31.75000 0.9856000 31.51000 0.9878000 0.2423000      1.395000  
1 1 1 2  33 12 o 10.17000 1.680000  10.58000 2.328000  9.764000 2.422000  0.8130000      3.360000  
1 1 1 2  33 13 o 29.32000 0.7300000 29.30000 1.035000  29.34000 1.030000  -0.4317000E-01 1.460000  
1 1 1 2  33 14 o 46.93000 0.7267000 46.48000 1.025000  47.37000 1.031000  -0.8859000     1.453000  
1 1 1 2  33 15 o 17.35000 1.052000  17.16000 1.521000  17.54000 1.453000  -0.3830000     2.104000  
1 1 1 2  33 16 o 20.86000 0.9208000 20.91000 1.306000  20.81000 1.298000  0.1014000      1.842000  
1 1 1 2  33 17 o 39.01000 0.7187000 38.99000 1.017000  39.02000 1.015000  -0.3040000E-01 1.437000  
1 1 1 2  33 18 o 16.43000 1.190000  18.06000 1.511000  14.81000 1.839000  3.247000       2.380000  
1 1 1 2  33 19 o 42.82000 0.9765000 42.38000 1.366000  43.25000 1.396000  -0.8631000     1.953000  
1 1 1 2  33 20 o 19.73000 1.144000  19.98000 1.780000  19.48000 1.439000  0.5004000      2.289000  
1 1 1 2  33 21 o 35.49000 1.144000  34.74000 1.613000  36.24000 1.621000  -1.500000      2.287000  
1 1 1 2  33 22 o 6.930000 1.870000  7.969000 2.741000  5.891000 2.544000  2.078000       3.739000  
1 1 1 2  33 23 o 9.918000 1.831000  11.14000 2.426000  8.693000 2.744000  2.449000       3.662000  
1 1 1 2  33 24 o 15.52000 1.254000  14.99000 1.819000  16.05000 1.726000  -1.058000      2.508000  
1 1 1 2  33 25 o 9.536000 1.905000  10.84000 2.594000  8.233000 2.791000  2.605000       3.810000  
1 1 1 2  33 26 o 18.63000 1.122000  19.14000 1.552000  18.12000 1.621000  1.020000       2.244000  
1 1 1 2  33 27 o 15.33000 1.347000  14.35000 2.026000  16.30000 1.776000  -1.957000      2.694000  
1 1 1 2  33 28 o 4.843000 1.604000  4.454000 2.139000  5.232000 2.391000  -0.7781000     3.208000  
1 1 1 2  33 29 o 27.42000 0.8637000 27.49000 1.225000  27.36000 1.218000  0.1317000      1.727000  
1 1 1 2  33 30 o 25.11000 0.9108000 26.00000 1.252000  24.23000 1.323000  1.771000       1.822000  
1 1 1 2  33 31 o 16.80000 1.688000  18.13000 2.191000  15.46000 2.570000  2.663000       3.377000  
1 1 1 2  33 32 o 6.806000 2.064000  7.729000 3.103000  5.883000 2.722000  1.846000       4.127000  
1 1 1 2  34 0  o 6.377000 2.839000  6.377000 2.839000  6.377000 2.839000  0.000000       0.000000  
1 1 1 2  34 1  o 22.03000 0.7260000 21.74000 1.030000  22.32000 1.023000  -0.5780000     1.452000  
1 1 1 2  34 2  o 26.36000 0.5943000 25.83000 0.7653000 26.89000 0.9095000 -1.064000      1.189000  
1 1 1 2  34 3  o 22.77000 0.6256000 22.80000 0.8272000 22.74000 0.9387000 0.5758000E-01  1.251000  
1 1 1 2  34 4  o 20.49000 1.121000  20.55000 1.601000  20.43000 1.570000  0.1180000      2.242000  
1 1 1 2  34 5  f 30.90000 1.176000  30.49000 1.955000  31.31000 1.307000  -0.8141000     2.351000  
1 1 1 2  34 6  o 15.75000 2.095000  15.75000 2.095000  ?        ?         ?              ?         
1 1 1 2  34 7  o 28.54000 0.8068000 27.92000 0.9293000 29.16000 1.319000  -1.235000      1.614000  
1 1 1 2  34 8  o 12.66000 1.537000  12.18000 2.028000  13.13000 2.311000  -0.9437000     3.075000  
1 1 1 2  34 9  o 16.65000 1.194000  16.66000 1.502000  16.63000 1.857000  0.2899000E-01  2.389000  
1 1 1 2  34 10 o 17.68000 1.147000  16.87000 1.497000  18.49000 1.739000  -1.620000      2.294000  
1 1 1 2  34 11 o 24.44000 0.8149000 25.15000 1.140000  23.72000 1.165000  1.435000       1.630000  
1 1 1 2  34 12 o 8.838000 1.849000  8.762000 2.626000  8.914000 2.603000  -0.1512000     3.697000  
1 1 1 2  34 13 o 35.10000 0.7199000 34.99000 1.016000  35.21000 1.020000  -0.2166000     1.440000  
1 1 1 2  34 14 f 14.51000 1.310000  13.44000 1.979000  15.57000 1.717000  -2.129000      2.620000  
1 1 1 2  34 15 o 16.62000 1.133000  16.31000 1.622000  16.92000 1.581000  -0.6074000     2.265000  
1 1 1 2  34 16 o 24.43000 0.8654000 23.13000 1.263000  25.74000 1.184000  -2.617000      1.731000  
1 1 1 2  34 17 o 23.49000 0.9020000 23.17000 1.278000  23.82000 1.274000  -0.6514000     1.804000  
1 1 1 2  34 18 o 6.966000 2.040000  7.182000 2.909000  6.751000 2.861000  0.4307000      4.080000  
1 1 1 2  34 19 o 19.06000 1.088000  18.56000 1.540000  19.57000 1.537000  -1.012000      2.176000  
1 1 1 2  34 20 o 32.47000 1.217000  31.27000 1.758000  33.67000 1.683000  -2.409000      2.434000  
1 1 1 2  34 21 f 17.98000 1.116000  17.52000 1.607000  18.44000 1.549000  -0.9171000     2.232000  
1 1 1 2  34 22 o 15.38000 1.362000  14.04000 2.083000  16.72000 1.756000  -2.676000      2.724000  
1 1 1 2  34 23 o 8.263000 1.949000  9.595000 2.783000  6.931000 2.730000  2.664000       3.899000  
1 1 1 2  34 24 o 6.730000 1.899000  7.006000 2.725000  6.453000 2.645000  0.5531000      3.798000  
1 1 1 2  34 25 f 7.714000 1.971000  7.350000 2.776000  8.078000 2.799000  -0.7277000     3.943000  
1 1 1 2  34 26 o 16.06000 1.292000  15.12000 1.944000  17.00000 1.703000  -1.871000      2.584000  
1 1 1 2  34 27 o 24.08000 0.9480000 23.63000 1.369000  24.53000 1.312000  -0.8983000     1.896000  
1 1 1 2  34 28 f 11.65000 1.818000  11.39000 2.628000  11.91000 2.513000  -0.5170000     3.636000  
1 1 1 2  34 29 o 23.00000 1.010000  23.92000 1.381000  22.08000 1.473000  1.835000       2.020000  
1 1 1 2  34 30 o 19.87000 1.459000  18.58000 2.138000  21.16000 1.987000  -2.582000      2.919000  
1 1 1 2  34 31 o 33.96000 1.520000  ?        ?         33.96000 1.520000  ?              ?         
1 1 1 2  35 2  o 32.14000 1.306000  32.14000 1.306000  ?        ?         ?              ?         
1 1 1 2  35 3  o 13.63000 1.649000  13.94000 2.298000  13.33000 2.366000  0.6078000      3.298000  
1 1 1 2  35 4  o 9.734000 1.948000  11.58000 2.611000  7.892000 2.891000  3.685000       3.895000  
1 1 1 2  35 5  o 7.613000 3.356000  7.613000 3.356000  ?        ?         ?              ?         
1 1 1 2  35 6  o 10.54000 1.902000  9.866000 2.587000  11.21000 2.788000  -1.345000      3.803000  
1 1 1 2  35 7  o 5.410000 1.683000  5.586000 2.339000  5.235000 2.420000  0.3511000      3.366000  
1 1 1 2  35 8  o 18.86000 1.082000  18.66000 1.269000  19.07000 1.752000  -0.4168000     2.164000  
1 1 1 2  35 9  o 27.14000 0.8528000 26.33000 0.9892000 27.96000 1.389000  -1.627000      1.706000  
1 1 1 2  35 10 o 20.68000 1.062000  19.02000 1.427000  22.34000 1.573000  -3.323000      2.124000  
1 1 1 2  35 11 o 22.34000 1.023000  22.01000 1.277000  22.67000 1.599000  -0.6649000     2.047000  
1 1 1 2  35 12 o 14.94000 1.262000  13.71000 1.925000  16.17000 1.633000  -2.461000      2.524000  
1 1 1 2  35 13 o 5.063000 1.611000  5.804000 2.468000  4.322000 2.070000  1.482000       3.221000  
1 1 1 2  35 14 o 14.08000 1.406000  12.63000 2.188000  15.54000 1.767000  -2.904000      2.813000  
1 1 1 2  35 15 o 19.00000 1.068000  19.50000 1.481000  18.51000 1.539000  0.9911000      2.136000  
1 1 1 2  35 16 o 14.36000 1.389000  14.44000 1.959000  14.27000 1.970000  0.1705000      2.779000  
1 1 1 2  35 17 o 24.73000 1.147000  24.08000 1.647000  25.37000 1.598000  -1.285000      2.295000  
1 1 1 2  35 18 o 13.85000 2.108000  12.70000 3.706000  15.00000 2.011000  -2.297000      4.217000  
1 1 1 2  35 19 o 32.31000 1.219000  31.43000 1.767000  33.19000 1.680000  -1.765000      2.438000  
1 1 1 2  35 20 o 10.22000 1.918000  11.00000 2.610000  9.432000 2.811000  1.568000       3.836000  
1 1 1 2  35 21 o 7.298000 1.970000  7.479000 2.813000  7.116000 2.757000  0.3632000      3.939000  
1 1 1 2  35 22 o 17.61000 1.204000  17.60000 1.706000  17.63000 1.699000  -0.2915000E-01 2.408000  
1 1 1 2  35 23 f 11.22000 1.832000  10.42000 2.716000  12.02000 2.461000  -1.593000      3.665000  
1 1 1 2  35 24 f 15.41000 1.370000  16.39000 1.826000  14.42000 2.042000  1.979000       2.739000  
1 1 1 2  35 25 o 12.54000 1.685000  13.29000 2.263000  11.79000 2.497000  1.508000       3.370000  
1 1 1 2  35 26 o 9.867000 1.972000  8.919000 2.860000  10.82000 2.717000  -1.897000      3.945000  
1 1 1 2  35 27 o 10.32000 1.955000  11.81000 2.588000  8.826000 2.932000  2.984000       3.911000  
1 1 1 2  35 28 o 30.46000 1.010000  31.53000 1.181000  29.38000 1.639000  2.150000       2.020000  
1 1 1 2  35 29 o 10.27000 2.077000  13.58000 2.863000  6.952000 3.010000  6.633000       4.155000  
1 1 1 2  36 5  o 33.71000 0.9632000 33.82000 1.362000  33.60000 1.362000  0.2194000      1.926000  
1 1 1 2  36 6  o 19.01000 1.273000  19.00000 1.789000  19.02000 1.811000  -0.2209000E-01 2.546000  
1 1 1 2  36 7  o 32.54000 0.8895000 32.16000 1.116000  32.92000 1.385000  -0.7593000     1.779000  
1 1 1 2  36 8  o 7.873000 2.015000  8.740000 2.793000  7.006000 2.905000  1.734000       4.030000  
1 1 1 2  36 9  o 9.461000 2.041000  9.789000 2.711000  9.134000 3.051000  0.6551000      4.081000  
1 1 1 2  36 10 o 20.33000 1.152000  20.29000 1.469000  20.37000 1.775000  -0.7535000E-01 2.304000  
1 1 1 2  36 11 o 5.807000 1.828000  5.739000 2.507000  5.875000 2.662000  -0.1363000     3.656000  
1 1 1 2  36 12 o 45.24000 0.9176000 44.69000 1.107000  45.80000 1.464000  -1.110000      1.835000  
1 1 1 2  36 13 o 13.34000 1.820000  14.74000 2.042000  11.94000 3.014000  2.793000       3.640000  
1 1 1 2  36 14 o 16.17000 1.255000  16.45000 1.753000  15.89000 1.796000  0.5543000      2.510000  
1 1 1 2  36 15 o 24.25000 0.9448000 23.30000 1.371000  25.19000 1.301000  -1.886000      1.890000  
1 1 1 2  36 16 o 20.94000 1.352000  19.49000 2.013000  22.39000 1.805000  -2.898000      2.704000  
1 1 1 2  36 17 o 9.137000 2.539000  10.25000 3.768000  8.024000 3.405000  2.227000       5.078000  
1 1 1 2  36 18 o 7.718000 2.219000  6.161000 2.650000  9.276000 3.559000  -3.115000      4.437000  
1 1 1 2  36 19 o 18.06000 1.195000  17.07000 1.768000  19.06000 1.609000  -1.987000      2.390000  
1 1 1 2  36 20 o 25.54000 0.9106000 24.94000 1.311000  26.15000 1.264000  -1.210000      1.821000  
1 1 1 2  36 21 o 6.462000 1.816000  4.720000 2.243000  8.203000 2.857000  -3.484000      3.633000  
1 1 1 2  36 22 o 6.637000 1.907000  7.263000 2.792000  6.012000 2.599000  1.251000       3.814000  
1 1 1 2  36 23 o 6.195000 1.847000  5.203000 2.397000  7.187000 2.810000  -1.983000      3.693000  
1 1 1 2  36 24 o 5.179000 1.696000  4.966000 2.327000  5.392000 2.468000  -0.4261000     3.392000  
1 1 1 2  36 25 o 18.15000 1.260000  17.15000 1.850000  19.16000 1.710000  -2.004000      2.520000  
1 1 1 2  36 26 o 28.84000 0.8975000 28.06000 1.276000  29.63000 1.263000  -1.567000      1.795000  
1 1 1 2  36 27 o 31.82000 1.093000  31.39000 1.510000  32.26000 1.580000  -0.8708000     2.185000  
1 1 1 2  36 28 o 30.47000 1.139000  30.99000 1.555000  29.95000 1.664000  1.039000       2.278000  
1 1 1 2  37 4  o 15.36000 2.247000  15.36000 2.247000  ?        ?         ?              ?         
1 1 1 2  37 5  o 7.909000 2.178000  7.349000 3.027000  8.468000 3.132000  -1.119000      4.355000  
1 1 1 2  37 6  o 20.85000 1.311000  20.24000 1.880000  21.46000 1.828000  -1.221000      2.622000  
1 1 1 2  37 7  o 28.64000 0.9800000 27.58000 1.272000  29.71000 1.491000  -2.130000      1.960000  
1 1 1 2  37 8  o 26.11000 1.014000  24.47000 1.366000  27.75000 1.498000  -3.278000      2.028000  
1 1 1 2  37 9  o 6.146000 1.883000  6.221000 2.643000  6.070000 2.681000  0.1515000      3.765000  
1 1 1 2  37 10 o 23.43000 1.079000  22.36000 1.452000  24.50000 1.598000  -2.142000      2.159000  
1 1 1 2  37 11 o 14.03000 1.687000  14.66000 2.131000  13.39000 2.617000  1.272000       3.375000  
1 1 1 2  37 12 o 13.36000 1.815000  13.71000 2.313000  13.02000 2.797000  0.6871000      3.630000  
1 1 1 2  37 13 o 7.912000 2.180000  8.410000 3.134000  7.413000 3.030000  0.9972000      4.359000  
1 1 1 2  37 14 o 18.11000 1.560000  16.59000 2.375000  19.63000 2.022000  -3.037000      3.120000  
1 1 1 2  37 15 o 40.12000 1.049000  40.58000 1.469000  39.66000 1.498000  0.9198000      2.098000  
1 1 1 2  37 16 o 18.89000 2.766000  ?        ?         18.89000 2.766000  ?              ?         
1 1 1 2  37 17 o 12.22000 1.827000  12.07000 2.597000  12.36000 2.571000  -0.2950000     3.655000  
1 1 1 2  37 18 o 17.40000 1.298000  16.74000 1.904000  18.06000 1.763000  -1.325000      2.595000  
1 1 1 2  37 19 o 20.95000 1.107000  20.65000 1.585000  21.24000 1.545000  -0.5931000     2.213000  
1 1 1 2  37 20 o 35.83000 0.8119000 36.26000 1.133000  35.40000 1.163000  0.8594000      1.624000  
1 1 1 2  37 21 o 14.74000 1.536000  15.38000 2.067000  14.10000 2.274000  1.281000       3.073000  
1 1 1 2  37 22 o 8.986000 2.083000  8.749000 2.938000  9.224000 2.954000  -0.4753000     4.166000  
1 1 1 2  37 23 o 6.704000 1.963000  6.811000 2.783000  6.596000 2.770000  0.2153000      3.926000  
1 1 1 2  37 24 o 32.88000 0.8582000 32.73000 1.202000  33.03000 1.225000  -0.3092000     1.716000  
1 1 1 2  37 25 o 13.36000 1.762000  13.21000 2.469000  13.50000 2.514000  -0.2943000     3.524000  
1 1 1 2  37 26 o 36.37000 1.076000  36.96000 1.483000  35.79000 1.559000  1.164000       2.152000  
1 1 1 2  38 8  o 9.038000 2.129000  9.126000 2.946000  8.949000 3.075000  0.1765000      4.259000  
1 1 1 2  38 9  o 22.21000 1.160000  21.83000 1.553000  22.58000 1.724000  -0.7547000     2.321000  
1 1 1 2  38 10 f 15.61000 1.583000  16.58000 1.982000  14.63000 2.468000  1.946000       3.166000  
1 1 1 2  38 11 o 7.745000 2.073000  6.645000 2.764000  8.844000 3.089000  -2.198000      4.145000  
1 1 1 2  38 12 o 12.74000 1.930000  13.49000 2.470000  11.99000 2.967000  1.502000       3.860000  
1 1 1 2  38 13 o 43.09000 1.035000  41.87000 1.445000  44.31000 1.483000  -2.438000      2.070000  
1 1 1 2  38 14 o 6.137000 1.966000  6.278000 2.813000  5.996000 2.748000  0.2821000      3.933000  
1 1 1 2  38 16 o 13.71000 2.120000  12.91000 3.082000  14.51000 2.912000  -1.596000      4.240000  
1 1 1 2  38 17 o 51.69000 1.132000  51.67000 1.580000  51.71000 1.623000  -0.4095000E-01 2.265000  
1 1 1 2  38 18 o 10.92000 2.329000  10.72000 3.257000  11.11000 3.331000  -0.3880000     4.658000  
1 1 1 2  38 19 o 15.91000 1.839000  15.45000 2.631000  16.36000 2.572000  -0.9098000     3.679000  
1 1 1 2  38 20 o 13.87000 2.067000  11.30000 3.238000  16.44000 2.571000  -5.146000      4.135000  
1 1 1 2  38 21 o 21.69000 1.382000  20.95000 1.951000  22.43000 1.957000  -1.486000      2.763000  
1 1 1 2  38 22 o 23.25000 1.328000  25.46000 1.686000  21.03000 2.052000  4.428000       2.655000  
1 1 1 2  38 23 o 24.14000 1.310000  23.85000 1.819000  24.43000 1.886000  -0.5831000     2.620000  
1 1 1 2  38 24 o 25.99000 1.274000  26.15000 1.773000  25.82000 1.828000  0.3280000      2.547000  
1 1 1 2  38 25 o 6.865000 2.131000  7.125000 3.073000  6.605000 2.952000  0.5197000      4.261000  
1 1 1 2  39 14 o 9.224000 3.860000  9.224000 3.860000  ?        ?         ?              ?         
1 1 1 2  39 15 o 26.57000 1.841000  ?        ?         26.57000 1.841000  ?              ?         
1 1 1 2  39 16 o 25.78000 1.185000  24.26000 1.566000  27.31000 1.779000  -3.058000      2.371000  
1 1 1 2  39 17 o 37.17000 1.097000  37.27000 1.520000  37.07000 1.582000  0.2001000      2.194000  
1 1 1 2  39 18 f 12.78000 2.189000  11.70000 3.219000  13.87000 2.966000  -2.167000      4.377000  
1 1 1 2  39 19 o 9.342000 2.327000  8.535000 3.247000  10.15000 3.335000  -1.613000      4.655000  
1 1 1 2  39 20 o 15.54000 1.923000  17.11000 2.431000  13.97000 2.979000  3.137000       3.845000  
1 1 1 2  39 21 o 14.94000 1.975000  14.10000 2.931000  15.78000 2.648000  -1.678000      3.950000  
1 1 1 2  39 22 o 25.44000 1.339000  25.28000 1.928000  25.60000 1.858000  -0.3235000     2.678000  
1 1 1 2  39 23 o 7.457000 2.217000  7.721000 3.183000  7.194000 3.087000  0.5273000      4.434000  
1 1 1 2  39 24 o 22.79000 1.374000  21.78000 1.971000  23.79000 1.916000  -2.010000      2.749000  
1 1 1 3  0  1  o 562.0000 7.605000  562.0000 7.605000  562.0000 7.605000  -0.000000      0.000000  
1 1 1 3  0  2  o 185.5000 2.171000  185.5000 2.171000  185.5000 2.171000  0.000000       0.000000  
1 1 1 3  0  3  o 228.8000 2.676000  228.8000 2.676000  228.8000 2.676000  0.000000       0.000000  
1 1 1 3  0  4  o 158.7000 1.860000  158.7000 1.860000  158.7000 1.860000  -0.000000      0.000000  
1 1 1 3  0  5  o 290.4000 3.398000  290.4000 3.398000  290.4000 3.398000  0.000000       0.000000  
1 1 1 3  0  6  o 47.96000 0.8405000 47.96000 0.8405000 47.96000 0.8405000 -0.000000      0.000000  
1 1 1 3  0  7  o 134.2000 1.573000  134.2000 1.573000  134.2000 1.573000  0.000000       0.000000  
1 1 1 3  0  8  o 300.9000 3.523000  300.9000 3.523000  300.9000 3.523000  0.000000       0.000000  
1 1 1 3  0  9  o 190.3000 2.230000  190.3000 2.230000  190.3000 2.230000  0.000000       0.000000  
1 1 1 3  0  10 o 39.15000 0.5154000 39.15000 0.5154000 39.15000 0.5154000 0.000000       0.000000  
1 1 1 3  0  11 o 132.4000 1.555000  132.4000 1.555000  132.4000 1.555000  0.000000       0.000000  
1 1 1 3  0  12 o 189.3000 2.218000  189.3000 2.218000  189.3000 2.218000  -0.000000      0.000000  
1 1 1 3  0  13 o 88.06000 1.479000  88.06000 1.479000  88.06000 1.479000  0.000000       0.000000  
1 1 1 3  0  14 o 227.1000 2.658000  227.1000 2.658000  227.1000 2.658000  0.000000       0.000000  
1 1 1 3  0  15 o 153.7000 1.805000  153.7000 1.805000  153.7000 1.805000  -0.000000      0.000000  
1 1 1 3  0  16 o 31.19000 0.7356000 31.19000 0.7356000 31.19000 0.7356000 -0.000000      0.000000  
1 1 1 3  0  17 o 454.0000 5.311000  454.0000 5.311000  454.0000 5.311000  -0.000000      0.000000  
1 1 1 3  0  18 o 85.05000 1.444000  85.05000 1.444000  85.05000 1.444000  -0.000000      0.000000  
1 1 1 3  0  19 o 185.2000 3.074000  185.2000 3.074000  185.2000 3.074000  0.000000       0.000000  
1 1 1 3  0  20 o 144.0000 1.963000  144.0000 1.963000  144.0000 1.963000  0.000000       0.000000  
1 1 1 3  0  21 o 117.5000 1.967000  117.5000 1.967000  117.5000 1.967000  -0.000000      0.000000  
1 1 1 3  0  23 o 105.5000 1.257000  105.5000 1.257000  105.5000 1.257000  0.000000       0.000000  
1 1 1 3  0  24 o 14.10000 1.613000  14.10000 1.613000  14.10000 1.613000  0.000000       0.000000  
1 1 1 3  0  25 o 220.0000 2.579000  220.0000 2.579000  220.0000 2.579000  -0.000000      0.000000  
1 1 1 3  0  26 o 281.3000 3.296000  281.3000 3.296000  281.3000 3.296000  -0.000000      0.000000  
1 1 1 3  0  27 o 41.48000 0.6342000 41.48000 0.6342000 41.48000 0.6342000 -0.000000      0.000000  
1 1 1 3  0  28 o 48.29000 0.6730000 48.29000 0.6730000 48.29000 0.6730000 0.000000       0.000000  
1 1 1 3  0  29 o 155.6000 1.833000  155.6000 1.833000  155.6000 1.833000  0.000000       0.000000  
1 1 1 3  0  30 o 11.51000 2.085000  11.51000 2.085000  11.51000 2.085000  -0.000000      0.000000  
1 1 1 3  0  31 o 38.26000 0.7312000 38.26000 0.7312000 38.26000 0.7312000 0.000000       0.000000  
1 1 1 3  0  32 o 43.91000 0.6702000 43.91000 0.6702000 43.91000 0.6702000 0.000000       0.000000  
1 1 1 3  0  33 o 103.6000 1.242000  103.6000 1.242000  103.6000 1.242000  0.000000       0.000000  
1 1 1 3  0  34 f 44.30000 0.7266000 44.30000 0.7266000 44.30000 0.7266000 -0.000000      0.000000  
1 1 1 3  0  35 o 109.1000 1.306000  109.1000 1.306000  109.1000 1.306000  0.000000       0.000000  
1 1 1 3  0  36 o 111.6000 1.336000  111.6000 1.336000  111.6000 1.336000  -0.000000      0.000000  
1 1 1 3  0  37 o 104.4000 1.254000  104.4000 1.254000  104.4000 1.254000  0.000000       0.000000  
1 1 1 3  0  38 f 93.43000 1.612000  93.43000 1.612000  93.43000 1.612000  0.000000       0.000000  
1 1 1 3  0  39 o 79.52000 1.409000  79.52000 1.409000  79.52000 1.409000  -0.000000      0.000000  
1 1 1 3  0  40 o 60.88000 0.8273000 60.88000 0.8273000 60.88000 0.8273000 -0.000000      0.000000  
1 1 1 3  0  42 o 10.24000 1.935000  10.24000 1.935000  10.24000 1.935000  0.000000       0.000000  
1 1 1 3  0  43 o 17.17000 1.033000  17.17000 1.033000  17.17000 1.033000  0.000000       0.000000  
1 1 1 3  0  44 o 26.56000 0.7611000 26.56000 0.7611000 26.56000 0.7611000 0.000000       0.000000  
1 1 1 3  0  45 o 41.50000 0.6861000 41.50000 0.6861000 41.50000 0.6861000 -0.000000      0.000000  
1 1 1 3  0  46 o 17.84000 0.9977000 17.84000 0.9977000 17.84000 0.9977000 -0.000000      0.000000  
1 1 1 3  0  47 o 37.36000 0.7799000 37.36000 0.7799000 37.36000 0.7799000 0.000000       0.000000  
1 1 1 3  0  48 o 36.07000 0.6798000 36.07000 0.6798000 36.07000 0.6798000 0.000000       0.000000  
1 1 1 3  0  49 o 35.94000 0.6867000 35.94000 0.6867000 35.94000 0.6867000 0.000000       0.000000  
1 1 1 3  0  50 o 21.62000 0.8772000 21.62000 0.8772000 21.62000 0.8772000 0.000000       0.000000  
1 1 1 3  0  51 o 3.147000 2.081000  3.147000 2.081000  3.147000 2.081000  -0.000000      0.000000  
1 1 1 3  0  52 o 3.439000 2.222000  3.439000 2.222000  3.439000 2.222000  0.000000       0.000000  
1 1 1 3  0  53 o 16.63000 1.453000  16.63000 1.453000  16.63000 1.453000  0.000000       0.000000  
1 1 1 3  0  54 o 4.699000 2.904000  4.699000 2.904000  4.699000 2.904000  0.000000       0.000000  
1 1 1 3  0  55 o 19.27000 1.094000  19.27000 1.094000  19.27000 1.094000  0.000000       0.000000  
1 1 1 3  0  56 o 8.560000 3.289000  8.560000 3.289000  8.560000 3.289000  -0.000000      0.000000  
1 1 1 3  0  57 o 14.75000 1.421000  14.75000 1.421000  14.75000 1.421000  0.000000       0.000000  
1 1 1 3  0  58 o 6.405000 2.891000  6.405000 2.891000  6.405000 2.891000  0.000000       0.000000  
1 1 1 3  0  59 o 28.02000 0.8732000 28.02000 0.8732000 28.02000 0.8732000 0.000000       0.000000  
1 1 1 3  0  60 o 3.590000 2.352000  3.590000 2.352000  3.590000 2.352000  0.000000       0.000000  
1 1 1 3  0  61 o 7.324000 2.937000  7.324000 2.937000  7.324000 2.937000  0.000000       0.000000  
1 1 1 3  0  62 o 3.444000 2.305000  3.444000 2.305000  3.444000 2.305000  0.000000       0.000000  
1 1 1 3  0  63 f 11.57000 2.230000  11.57000 2.230000  11.57000 2.230000  0.000000       0.000000  
1 1 1 3  0  64 o 6.633000 3.420000  6.633000 3.420000  6.633000 3.420000  -0.000000      0.000000  
1 1 1 3  0  65 o 17.13000 1.882000  17.13000 1.882000  17.13000 1.882000  0.000000       0.000000  
1 1 1 3  1  0  o 129.4000 1.516000  129.4000 1.516000  129.4000 1.516000  0.000000       0.000000  
1 1 1 3  1  1  o 130.2000 1.079000  131.1000 1.537000  129.3000 1.516000  1.791000       2.159000  
1 1 1 3  1  2  o 177.9000 1.471000  177.5000 2.076000  178.3000 2.085000  -0.7657000     2.943000  
1 1 1 3  1  3  o 231.8000 1.917000  230.2000 2.693000  233.4000 2.730000  -3.181000      3.835000  
1 1 1 3  1  4  o 333.8000 2.761000  333.2000 3.898000  334.5000 3.911000  -1.251000      5.522000  
1 1 1 3  1  5  o 177.2000 1.467000  177.2000 2.074000  177.2000 2.075000  -0.8925000E-01 2.934000  
1 1 1 3  1  6  o 91.52000 0.7635000 92.07000 1.086000  90.96000 1.073000  1.106000       1.527000  
1 1 1 3  1  7  o 127.3000 1.058000  127.6000 1.501000  127.1000 1.492000  0.5129000      2.117000  
1 1 1 3  1  8  o 110.4000 0.9483000 110.6000 1.163000  110.3000 1.498000  0.3375000      1.897000  
1 1 1 3  1  9  o 142.3000 1.182000  146.3000 1.716000  138.3000 1.626000  8.005000       2.364000  
1 1 1 3  1  10 o 81.46000 0.7906000 82.30000 1.130000  80.61000 1.106000  1.691000       1.581000  
1 1 1 3  1  11 o 346.5000 2.962000  346.8000 4.687000  346.2000 3.622000  0.6132000      5.923000  
1 1 1 3  1  12 o 44.81000 0.5193000 42.13000 0.7739000 47.49000 0.6926000 -5.366000      1.039000  
1 1 1 3  1  13 o 274.3000 2.453000  275.2000 3.717000  273.5000 3.203000  1.655000       4.907000  
1 1 1 3  1  14 o 236.2000 1.958000  236.6000 2.774000  235.8000 2.765000  0.7040000      3.916000  
1 1 1 3  1  15 o 431.7000 3.572000  431.9000 5.054000  431.5000 5.049000  0.3678000      7.144000  
1 1 1 3  1  16 o 115.2000 1.038000  115.9000 1.369000  114.5000 1.561000  1.408000       2.076000  
1 1 1 3  1  17 o 164.9000 1.580000  167.7000 2.272000  162.1000 2.197000  5.617000       3.160000  
1 1 1 3  1  18 o 131.1000 1.263000  129.9000 1.772000  132.4000 1.802000  -2.521000      2.527000  
1 1 1 3  1  19 o 307.5000 2.938000  309.0000 4.174000  306.1000 4.135000  2.898000       5.876000  
1 1 1 3  1  20 o 119.2000 1.411000  118.6000 1.988000  119.8000 2.003000  -1.191000      2.822000  
1 1 1 3  1  21 o 76.41000 0.9356000 71.45000 1.253000  81.37000 1.390000  -9.917000      1.871000  
1 1 1 3  1  22 f 346.8000 3.315000  344.2000 4.654000  349.4000 4.722000  -5.141000      6.630000  
1 1 1 3  1  23 f 296.3000 2.835000  296.1000 4.008000  296.6000 4.011000  -0.5106000     5.670000  
1 1 1 3  1  24 o 102.0000 0.8603000 102.1000 1.219000  101.9000 1.215000  0.2912000      1.721000  
1 1 1 3  1  25 o 68.13000 0.7766000 67.06000 1.191000  69.20000 0.9967000 -2.136000      1.553000  
1 1 1 3  1  26 o 140.0000 1.168000  139.3000 1.644000  140.7000 1.659000  -1.321000      2.336000  
1 1 1 3  1  27 o 62.62000 0.6084000 62.04000 0.7902000 63.21000 0.9254000 -1.174000      1.217000  
1 1 1 3  1  28 o 97.09000 0.9495000 98.18000 1.354000  96.00000 1.331000  2.185000       1.899000  
1 1 1 3  1  29 o 83.58000 0.7181000 83.92000 1.020000  83.25000 1.011000  0.6732000      1.436000  
1 1 1 3  1  30 f 46.80000 0.4733000 47.66000 0.6751000 45.94000 0.6634000 1.721000       0.9465000 
1 1 1 3  1  31 o 128.8000 1.080000  129.1000 1.531000  128.5000 1.523000  0.6502000      2.160000  
1 1 1 3  1  32 o 78.00000 0.7846000 77.16000 1.104000  78.84000 1.115000  -1.679000      1.569000  
1 1 1 3  1  33 o 225.1000 1.874000  225.2000 2.650000  225.1000 2.649000  0.5365000E-01  3.747000  
1 1 1 3  1  34 o 52.65000 0.5427000 52.61000 0.7668000 52.68000 0.7680000 -0.7391000E-01 1.085000  
1 1 1 3  1  35 o 146.5000 1.225000  146.3000 1.730000  146.7000 1.735000  -0.4191000     2.450000  
1 1 1 3  1  36 o 120.4000 1.014000  120.4000 1.435000  120.4000 1.435000  -0.1381000E-01 2.029000  
1 1 1 3  1  37 o 26.59000 0.6526000 25.89000 0.9517000 27.29000 0.8931000 -1.398000      1.305000  
1 1 1 3  1  38 o 73.84000 0.7609000 73.21000 1.070000  74.47000 1.082000  -1.261000      1.522000  
1 1 1 3  1  39 o 39.43000 0.5887000 40.12000 0.8244000 38.73000 0.8405000 1.389000       1.177000  
1 1 1 3  1  40 o 52.97000 0.7817000 53.91000 1.123000  52.04000 1.087000  1.875000       1.563000  
1 1 1 3  1  41 o 95.37000 0.8206000 95.97000 1.169000  94.78000 1.152000  1.181000       1.641000  
1 1 1 3  1  42 f 39.59000 0.5524000 39.17000 0.7757000 40.01000 0.7868000 -0.8430000     1.105000  
1 1 1 3  1  43 o 33.65000 0.5626000 33.83000 0.7998000 33.48000 0.7913000 0.3572000      1.125000  
1 1 1 3  1  44 o 72.77000 0.6508000 72.96000 0.9224000 72.59000 0.9184000 0.3631000      1.302000  
1 1 1 3  1  45 o 7.310000 1.541000  7.554000 2.163000  7.065000 2.194000  0.4896000      3.081000  
1 1 1 3  1  46 o 50.02000 0.5130000 49.96000 0.7247000 50.08000 0.7263000 -0.1270000     1.026000  
1 1 1 3  1  47 o 32.70000 0.5246000 33.78000 0.7840000 31.63000 0.6972000 2.157000       1.049000  
1 1 1 3  1  48 o 26.17000 0.5423000 26.45000 0.7654000 25.90000 0.7685000 0.5558000      1.085000  
1 1 1 3  1  49 o 21.94000 0.6049000 21.06000 0.8776000 22.82000 0.8328000 -1.762000      1.210000  
1 1 1 3  1  50 o 20.42000 0.6511000 19.62000 0.9504000 21.21000 0.8903000 -1.592000      1.302000  
1 1 1 3  1  51 o 14.57000 0.8865000 15.30000 1.193000  13.83000 1.311000  1.468000       1.773000  
1 1 1 3  1  52 o 17.10000 0.7900000 17.17000 1.125000  17.03000 1.109000  0.1403000      1.580000  
1 1 1 3  1  53 o 11.80000 1.359000  12.01000 1.935000  11.60000 1.910000  0.4098000      2.719000  
1 1 1 3  1  54 o 20.16000 0.7811000 20.18000 1.015000  20.14000 1.187000  0.4349000E-01  1.562000  
1 1 1 3  1  55 o 15.55000 1.310000  16.70000 1.676000  14.40000 2.014000  2.297000       2.621000  
1 1 1 3  1  56 o 13.39000 1.161000  12.89000 1.804000  13.88000 1.462000  -0.9905000     2.322000  
1 1 1 3  1  57 o 15.49000 1.098000  15.98000 1.498000  15.00000 1.605000  0.9776000      2.195000  
1 1 1 3  1  58 o 32.17000 0.5586000 32.43000 0.7869000 31.91000 0.7930000 0.5202000      1.117000  
1 1 1 3  1  59 o 16.34000 0.9350000 16.42000 1.311000  16.25000 1.334000  0.1722000      1.870000  
1 1 1 3  1  60 o 22.73000 0.7248000 22.25000 1.049000  23.20000 1.000000  -0.9498000     1.450000  
1 1 1 3  1  61 o 28.93000 0.6165000 28.96000 0.8723000 28.89000 0.8715000 0.6716000E-01  1.233000  
1 1 1 3  1  62 o 5.504000 1.636000  5.468000 2.303000  5.540000 2.325000  -0.7223000E-01 3.273000  
1 1 1 3  1  63 o 15.69000 1.201000  15.20000 1.771000  16.18000 1.623000  -0.9722000     2.402000  
1 1 1 3  1  64 o 15.01000 1.263000  15.42000 1.737000  14.60000 1.833000  0.8244000      2.525000  
1 1 1 3  1  65 o 15.59000 2.120000  13.82000 3.249000  17.36000 2.726000  -3.531000      4.241000  
1 1 1 3  2  0  o 192.6000 2.253000  192.6000 2.253000  192.6000 2.253000  0.000000       0.000000  
1 1 1 3  2  1  o 351.6000 2.908000  349.8000 4.089000  353.5000 4.135000  -3.697000      5.815000  
1 1 1 3  2  2  o 356.5000 2.949000  355.2000 4.156000  357.7000 4.184000  -2.499000      5.897000  
1 1 1 3  2  3  o 254.5000 2.104000  254.0000 2.970000  255.0000 2.981000  -0.9176000     4.208000  
1 1 1 3  2  4  o 146.7000 1.215000  146.7000 1.718000  146.7000 1.718000  -0.5702000E-01 2.430000  
1 1 1 3  2  5  o 175.3000 1.571000  177.3000 2.397000  173.3000 2.033000  3.966000       3.143000  
1 1 1 3  2  6  o 54.80000 0.4706000 53.60000 0.6525000 56.01000 0.6782000 -2.408000      0.9411000 
1 1 1 3  2  7  o 134.5000 1.151000  135.3000 1.420000  133.8000 1.812000  1.519000       2.302000  
1 1 1 3  2  8  o 207.0000 1.766000  208.5000 2.182000  205.5000 2.779000  2.948000       3.533000  
1 1 1 3  2  9  o 53.76000 0.5376000 54.36000 0.7679000 53.15000 0.7526000 1.213000       1.075000  
1 1 1 3  2  10 o 251.0000 2.148000  251.5000 3.399000  250.5000 2.626000  1.013000       4.296000  
1 1 1 3  2  11 o 92.65000 0.8347000 90.16000 1.233000  95.15000 1.125000  -4.994000      1.669000  
1 1 1 3  2  12 o 146.7000 1.254000  145.3000 1.969000  148.0000 1.553000  -2.706000      2.508000  
1 1 1 3  2  13 o 206.6000 1.768000  207.2000 2.802000  205.9000 2.158000  1.299000       3.536000  
1 1 1 3  2  14 o 286.7000 2.453000  288.4000 3.895000  285.0000 2.983000  3.425000       4.906000  
1 1 1 3  2  15 o 425.2000 3.517000  426.5000 4.987000  423.9000 4.960000  2.585000       7.033000  
1 1 1 3  2  16 o 85.09000 0.8297000 88.26000 1.215000  81.91000 1.130000  6.351000       1.659000  
1 1 1 3  2  17 o 228.2000 2.183000  229.9000 3.112000  226.5000 3.063000  3.442000       4.366000  
1 1 1 3  2  18 o 90.36000 0.7631000 88.63000 1.060000  92.08000 1.098000  -3.456000      1.526000  
1 1 1 3  2  19 o 176.9000 1.695000  176.4000 2.391000  177.3000 2.402000  -0.8849000     3.390000  
1 1 1 3  2  20 o 269.5000 3.156000  271.0000 4.490000  267.9000 4.436000  3.048000       6.312000  
1 1 1 3  2  21 o 238.1000 2.277000  238.5000 3.227000  237.7000 3.215000  0.8112000      4.555000  
1 1 1 3  2  22 o 218.8000 2.359000  212.0000 2.875000  225.6000 3.740000  -13.59000      4.717000  
1 1 1 3  2  23 o 253.0000 2.419000  252.7000 3.417000  253.2000 3.426000  -0.5567000     4.839000  
1 1 1 3  2  24 o 143.0000 1.379000  145.7000 1.986000  140.3000 1.915000  5.445000       2.758000  
1 1 1 3  2  25 o 117.8000 1.140000  118.5000 1.622000  117.0000 1.604000  1.565000       2.281000  
1 1 1 3  2  26 o 137.6000 1.326000  140.6000 1.913000  134.6000 1.837000  5.944000       2.653000  
1 1 1 3  2  27 o 49.21000 0.4759000 49.03000 0.6709000 49.39000 0.6751000 -0.3586000     0.9518000 
1 1 1 3  2  28 o 100.9000 0.8505000 99.89000 1.192000  101.9000 1.214000  -1.967000      1.701000  
1 1 1 3  2  29 o 45.27000 0.5276000 44.90000 0.7446000 45.64000 0.7477000 -0.7474000     1.055000  
1 1 1 3  2  30 f 144.0000 1.201000  142.9000 1.686000  145.1000 1.711000  -2.260000      2.402000  
1 1 1 3  2  31 o 96.20000 0.8169000 96.17000 1.155000  96.23000 1.156000  -0.5489000E-01 1.634000  
1 1 1 3  2  32 o 76.15000 0.6654000 75.47000 0.9331000 76.83000 0.9488000 -1.365000      1.331000  
1 1 1 3  2  33 o 91.84000 0.7881000 92.36000 1.121000  91.31000 1.108000  1.048000       1.576000  
1 1 1 3  2  34 o 99.69000 0.9846000 98.61000 1.382000  100.8000 1.403000  -2.168000      1.969000  
1 1 1 3  2  35 o 163.7000 1.366000  164.1000 1.936000  163.3000 1.929000  0.7760000      2.732000  
1 1 1 3  2  36 o 60.35000 0.6615000 60.65000 0.9404000 60.06000 0.9306000 0.5890000      1.323000  
1 1 1 3  2  37 o 51.91000 0.7527000 52.54000 1.070000  51.27000 1.059000  1.268000       1.505000  
1 1 1 3  2  38 o 87.30000 0.7562000 88.19000 1.079000  86.41000 1.059000  1.781000       1.512000  
1 1 1 3  2  39 o 11.75000 1.405000  11.39000 2.086000  12.11000 1.882000  -0.7197000     2.810000  
1 1 1 3  2  40 o 72.49000 0.8607000 73.69000 1.347000  71.30000 1.072000  2.392000       1.721000  
1 1 1 3  2  41 o 43.07000 0.5788000 43.13000 0.8131000 43.01000 0.8240000 0.1119000      1.158000  
1 1 1 3  2  42 o 52.30000 0.5229000 52.72000 0.7427000 51.88000 0.7363000 0.8460000      1.046000  
1 1 1 3  2  43 o 49.42000 0.5856000 49.29000 0.8247000 49.54000 0.8316000 -0.2462000     1.171000  
1 1 1 3  2  44 o 43.91000 0.5319000 44.31000 0.6973000 43.51000 0.8035000 0.7970000      1.064000  
1 1 1 3  2  45 o 23.82000 0.6219000 23.51000 0.9483000 24.13000 0.8048000 -0.6168000     1.244000  
1 1 1 3  2  46 o 66.71000 0.6089000 67.04000 0.8652000 66.38000 0.8569000 0.6552000      1.218000  
1 1 1 3  2  47 o 42.89000 0.4900000 42.61000 0.6926000 43.17000 0.6932000 -0.5643000     0.9799000 
1 1 1 3  2  48 o 4.020000 1.303000  3.619000 1.723000  4.421000 1.954000  -0.8017000     2.605000  
1 1 1 3  2  49 o 46.04000 0.5013000 46.09000 0.7093000 45.98000 0.7086000 0.1079000      1.003000  
1 1 1 3  2  50 o 43.74000 0.4974000 44.11000 0.7045000 43.36000 0.7022000 0.7555000      0.9947000 
1 1 1 3  2  51 o 15.83000 0.8211000 16.20000 1.140000  15.47000 1.182000  0.7335000      1.642000  
1 1 1 3  2  52 o 4.943000 1.535000  4.922000 2.165000  4.963000 2.177000  -0.4082000E-01 3.070000  
1 1 1 3  2  53 o 27.98000 0.5589000 28.15000 0.7860000 27.81000 0.7949000 0.3352000      1.118000  
1 1 1 3  2  54 o 16.48000 0.9505000 17.10000 1.288000  15.86000 1.398000  1.243000       1.901000  
1 1 1 3  2  55 o 18.93000 0.8879000 18.49000 1.258000  19.36000 1.254000  -0.8752000     1.776000  
1 1 1 3  2  56 o 32.06000 0.5909000 32.59000 0.8821000 31.52000 0.7865000 1.061000       1.182000  
1 1 1 3  2  57 o 20.29000 0.8068000 20.36000 1.214000  20.22000 1.063000  0.1318000      1.614000  
1 1 1 3  2  58 o 6.416000 1.759000  6.900000 2.546000  5.932000 2.429000  0.9680000      3.519000  
1 1 1 3  2  59 o 4.521000 1.457000  4.539000 2.064000  4.503000 2.058000  0.3638000E-01  2.914000  
1 1 1 3  2  60 f 4.220000 1.397000  4.019000 1.914000  4.422000 2.037000  -0.4036000     2.795000  
1 1 1 3  2  61 o 7.838000 1.741000  7.708000 2.463000  7.967000 2.462000  -0.2594000     3.482000  
1 1 1 3  2  62 o 19.84000 0.8326000 20.65000 1.139000  19.04000 1.215000  1.612000       1.665000  
1 1 1 3  2  63 o 23.58000 0.8465000 23.72000 1.199000  23.45000 1.196000  0.2668000      1.693000  
1 1 1 3  2  64 o 7.964000 2.132000  7.115000 2.947000  8.813000 3.083000  -1.697000      4.265000  
1 1 1 3  2  65 o 15.36000 1.711000  16.68000 2.229000  14.04000 2.597000  2.643000       3.423000  
1 1 1 3  3  0  f 251.3000 2.940000  251.3000 2.940000  251.3000 2.940000  0.000000       0.000000  
1 1 1 3  3  1  o 73.89000 0.6711000 74.54000 1.021000  73.25000 0.8708000 1.287000       1.342000  
1 1 1 3  3  2  o 204.3000 1.690000  202.1000 2.364000  206.5000 2.415000  -4.365000      3.379000  
1 1 1 3  3  3  f 245.4000 2.031000  242.5000 2.840000  248.3000 2.904000  -5.820000      4.061000  
1 1 1 3  3  4  o 220.7000 1.829000  219.7000 2.575000  221.8000 2.599000  -2.157000      3.658000  
1 1 1 3  3  5  o 73.24000 0.6156000 73.18000 0.8706000 73.29000 0.8707000 -0.1084000     1.231000  
1 1 1 3  3  6  o 206.8000 1.765000  207.7000 2.173000  205.8000 2.782000  1.899000       3.530000  
1 1 1 3  3  7  o 128.6000 1.103000  128.5000 1.349000  128.7000 1.745000  -0.2418000     2.205000  
1 1 1 3  3  8  o 275.8000 2.464000  276.6000 3.236000  275.0000 3.718000  1.604000       4.929000  
1 1 1 3  3  9  o 46.11000 0.4106000 47.12000 0.5913000 45.09000 0.5699000 2.037000       0.8213000 
1 1 1 3  3  10 o 295.9000 2.449000  298.5000 3.491000  293.4000 3.437000  5.039000       4.899000  
1 1 1 3  3  11 f 156.3000 1.338000  156.3000 2.116000  156.3000 1.639000  0.4333000E-01  2.676000  
1 1 1 3  3  12 o 117.0000 1.007000  117.9000 1.603000  116.0000 1.220000  1.962000       2.015000  
1 1 1 3  3  13 o 222.4000 1.901000  222.2000 3.004000  222.7000 2.329000  -0.5058000     3.801000  
1 1 1 3  3  14 o 427.8000 3.662000  431.0000 5.823000  424.7000 4.444000  6.310000       7.325000  
1 1 1 3  3  15 o 48.05000 0.5353000 48.51000 0.8804000 47.58000 0.6093000 0.9311000      1.071000  
1 1 1 3  3  16 o 218.1000 2.215000  219.2000 3.630000  217.0000 2.540000  2.157000       4.430000  
1 1 1 3  3  17 o 167.9000 1.393000  169.3000 1.987000  166.4000 1.952000  2.946000       2.786000  
1 1 1 3  3  18 o 201.5000 1.928000  201.3000 2.725000  201.6000 2.727000  -0.2709000     3.856000  
1 1 1 3  3  19 o 279.8000 2.677000  279.3000 3.777000  280.4000 3.795000  -1.071000      5.354000  
1 1 1 3  3  20 o 100.0000 0.9772000 98.77000 1.364000  101.3000 1.400000  -2.526000      1.954000  
1 1 1 3  3  21 o 269.1000 2.573000  267.9000 3.624000  270.2000 3.653000  -2.328000      5.146000  
1 1 1 3  3  22 o 128.7000 1.241000  128.5000 1.754000  128.8000 1.757000  -0.2920000     2.483000  
1 1 1 3  3  23 o 32.39000 0.6488000 37.72000 0.8727000 27.07000 0.9604000 10.65000       1.298000  
1 1 1 3  3  24 o 254.4000 2.435000  251.9000 3.409000  256.8000 3.478000  -4.923000      4.870000  
1 1 1 3  3  25 o 240.9000 2.306000  242.6000 3.284000  239.1000 3.239000  3.455000       4.612000  
1 1 1 3  3  26 o 114.7000 0.9613000 114.4000 1.356000  114.9000 1.363000  -0.5409000     1.923000  
1 1 1 3  3  27 o 223.3000 1.853000  221.3000 2.597000  225.3000 2.645000  -4.009000      3.707000  
1 1 1 3  3  28 o 92.87000 0.7892000 91.84000 1.105000  93.91000 1.127000  -2.078000      1.578000  
1 1 1 3  3  29 o 47.26000 0.4696000 46.65000 0.6596000 47.87000 0.6686000 -1.222000      0.9392000 
1 1 1 3  3  30 o 116.6000 1.131000  115.1000 1.582000  118.1000 1.617000  -3.017000      2.262000  
1 1 1 3  3  31 o 188.1000 1.565000  187.6000 2.207000  188.6000 2.219000  -1.021000      3.130000  
1 1 1 3  3  32 o 72.28000 0.6385000 71.94000 0.8990000 72.62000 0.9068000 -0.6745000     1.277000  
1 1 1 3  3  33 o 159.9000 1.334000  159.7000 1.884000  160.0000 1.888000  -0.3739000     2.668000  
1 1 1 3  3  34 o 86.31000 0.7488000 85.88000 1.054000  86.74000 1.063000  -0.8519000     1.498000  
1 1 1 3  3  35 o 143.4000 1.701000  143.3000 2.403000  143.5000 2.407000  -0.1689000     3.401000  
1 1 1 3  3  36 o 173.9000 2.053000  171.9000 2.873000  176.0000 2.935000  -4.080000      4.107000  
1 1 1 3  3  37 o 48.88000 0.5478000 49.29000 0.7229000 48.46000 0.8232000 0.8295000      1.096000  
1 1 1 3  3  38 f 30.18000 0.6073000 30.26000 0.8780000 30.10000 0.8392000 0.1612000      1.215000  
1 1 1 3  3  39 o 79.93000 0.7659000 80.09000 1.160000  79.77000 1.000000  0.3195000      1.532000  
1 1 1 3  3  40 o 6.048000 1.595000  4.904000 2.147000  7.191000 2.360000  -2.287000      3.191000  
1 1 1 3  3  41 o 67.06000 0.7110000 67.47000 1.009000  66.64000 1.002000  0.8263000      1.422000  
1 1 1 3  3  42 o 85.08000 0.8564000 85.30000 1.214000  84.86000 1.209000  0.4397000      1.713000  
1 1 1 3  3  43 o 143.0000 1.202000  143.2000 1.702000  142.9000 1.697000  0.2694000      2.403000  
1 1 1 3  3  44 o 13.23000 1.078000  13.50000 1.491000  12.96000 1.559000  0.5411000      2.157000  
1 1 1 3  3  45 o 71.90000 0.6444000 72.44000 0.9165000 71.36000 0.9062000 1.075000       1.289000  
1 1 1 3  3  46 o 41.84000 0.5226000 40.93000 0.6843000 42.75000 0.7899000 -1.816000      1.045000  
1 1 1 3  3  47 o 30.25000 0.5482000 29.91000 0.8350000 30.59000 0.7104000 -0.6790000     1.096000  
1 1 1 3  3  48 o 70.19000 0.6342000 69.75000 0.8935000 70.63000 0.9003000 -0.8750000     1.268000  
1 1 1 3  3  49 o 23.48000 0.5805000 23.15000 0.8256000 23.81000 0.8163000 -0.6596000     1.161000  
1 1 1 3  3  50 o 6.200000 1.541000  6.786000 2.200000  5.615000 2.160000  1.171000       3.083000  
1 1 1 3  3  51 o 31.84000 0.5817000 31.47000 0.8302000 32.22000 0.8150000 -0.7527000     1.163000  
1 1 1 3  3  52 o 34.03000 0.5184000 34.64000 0.7348000 33.41000 0.7313000 1.236000       1.037000  
1 1 1 3  3  53 o 4.610000 1.469000  4.865000 2.141000  4.355000 2.014000  0.5109000      2.939000  
1 1 1 3  3  54 o 24.41000 0.6112000 24.58000 0.8558000 24.24000 0.8728000 0.3420000      1.222000  
1 1 1 3  3  55 o 43.24000 0.5201000 42.62000 0.7324000 43.85000 0.7387000 -1.230000      1.040000  
1 1 1 3  3  56 o 26.62000 0.7133000 26.03000 1.008000  27.22000 1.009000  -1.189000      1.427000  
1 1 1 3  3  57 o 5.641000 1.619000  4.982000 2.219000  6.300000 2.359000  -1.318000      3.238000  
1 1 1 3  3  58 o 10.77000 1.588000  10.37000 2.321000  11.18000 2.169000  -0.8160000     3.177000  
1 1 1 3  3  59 o 32.00000 0.6430000 31.42000 0.8426000 32.58000 0.9716000 -1.160000      1.286000  
1 1 1 3  3  60 o 34.35000 0.5656000 34.35000 0.8005000 34.34000 0.7992000 0.7439000E-02  1.131000  
1 1 1 3  3  61 o 6.787000 1.658000  5.166000 2.238000  8.408000 2.447000  -3.243000      3.316000  
1 1 1 3  3  62 o 12.14000 1.578000  13.67000 1.966000  10.61000 2.469000  3.057000       3.156000  
1 1 1 3  3  63 o 9.124000 1.884000  8.383000 2.732000  9.866000 2.595000  -1.483000      3.768000  
1 1 1 3  3  64 o 7.599000 2.119000  8.124000 3.060000  7.075000 2.932000  1.050000       4.237000  
1 1 1 3  3  65 o 12.21000 2.848000  13.97000 4.148000  10.44000 3.902000  3.527000       5.695000  
1 1 1 3  3  66 o 23.26000 3.007000  23.26000 3.007000  ?        ?         ?              ?         
1 1 1 3  4  0  o 83.54000 0.9881000 83.54000 0.9881000 83.54000 0.9881000 0.000000       0.000000  
1 1 1 3  4  1  o 222.3000 1.840000  221.9000 2.596000  222.7000 2.607000  -0.8168000     3.679000  
1 1 1 3  4  2  o 132.9000 1.103000  131.5000 1.545000  134.2000 1.574000  -2.693000      2.206000  
1 1 1 3  4  3  o 89.65000 0.7489000 87.67000 1.036000  91.63000 1.082000  -3.969000      1.498000  
1 1 1 3  4  4  o 105.6000 0.8792000 104.7000 1.232000  106.6000 1.255000  -1.950000      1.758000  
1 1 1 3  4  5  o 119.8000 1.029000  119.4000 1.255000  120.2000 1.631000  -0.8022000     2.058000  
1 1 1 3  4  6  o 200.7000 1.717000  200.0000 2.095000  201.4000 2.722000  -1.386000      3.435000  
1 1 1 3  4  7  o 90.72000 0.8177000 91.17000 1.077000  90.28000 1.231000  0.8950000      1.635000  
1 1 1 3  4  8  o 234.2000 1.938000  234.4000 2.742000  234.1000 2.739000  0.2949000      3.876000  
1 1 1 3  4  9  o 179.5000 1.488000  179.9000 2.108000  179.1000 2.100000  0.7518000      2.975000  
1 1 1 3  4  10 o 98.23000 0.8870000 98.61000 1.345000  97.86000 1.156000  0.7480000      1.774000  
1 1 1 3  4  11 o 31.32000 0.3564000 31.11000 0.5388000 31.52000 0.4667000 -0.4076000     0.7128000 
1 1 1 3  4  12 o 236.2000 2.021000  237.3000 3.205000  235.2000 2.462000  2.044000       4.042000  
1 1 1 3  4  13 o 131.2000 1.129000  132.5000 1.799000  129.9000 1.365000  2.626000       2.258000  
1 1 1 3  4  14 o 80.61000 1.361000  ?        ?         80.61000 1.361000  ?              ?         
1 1 1 3  4  15 o 72.11000 0.8691000 ?        ?         72.11000 0.8691000 ?              ?         
1 1 1 3  4  16 o 386.6000 3.312000  390.6000 5.276000  382.7000 4.005000  7.929000       6.624000  
1 1 1 3  4  17 o 277.1000 2.824000  281.2000 4.658000  273.0000 3.195000  8.133000       5.648000  
1 1 1 3  4  18 o 160.3000 1.629000  159.1000 2.648000  161.4000 1.898000  -2.247000      3.258000  
1 1 1 3  4  19 f 123.7000 1.035000  123.6000 1.463000  123.9000 1.464000  -0.3288000     2.070000  
1 1 1 3  4  20 f 102.5000 0.8636000 103.4000 1.233000  101.6000 1.210000  1.825000       1.727000  
1 1 1 3  4  21 o 98.07000 0.9568000 97.08000 1.340000  99.06000 1.366000  -1.978000      1.914000  
1 1 1 3  4  22 o 243.0000 2.599000  242.6000 4.020000  243.5000 3.294000  -0.9121000     5.198000  
1 1 1 3  4  23 o 60.29000 0.6289000 59.55000 0.8809000 61.03000 0.8979000 -1.479000      1.258000  
1 1 1 3  4  24 o 38.38000 0.4687000 38.80000 0.7117000 37.97000 0.6100000 0.8317000      0.9373000 
1 1 1 3  4  25 o 130.9000 1.181000  130.5000 1.782000  131.3000 1.551000  -0.8232000     2.362000  
1 1 1 3  4  26 o 156.7000 1.506000  155.7000 2.116000  157.6000 2.144000  -1.882000      3.012000  
1 1 1 3  4  27 o 109.7000 0.9216000 108.8000 1.292000  110.7000 1.315000  -1.893000      1.843000  
1 1 1 3  4  28 f 102.3000 0.8646000 101.8000 1.217000  102.8000 1.229000  -1.042000      1.729000  
1 1 1 3  4  29 o 32.87000 0.4391000 33.23000 0.6189000 32.52000 0.6230000 0.7097000      0.8782000 
1 1 1 3  4  30 o 113.8000 0.9564000 112.9000 1.343000  114.6000 1.362000  -1.740000      1.913000  
1 1 1 3  4  31 o 106.9000 0.9020000 107.4000 1.283000  106.3000 1.269000  1.173000       1.804000  
1 1 1 3  4  32 o 78.76000 0.6858000 78.66000 0.9690000 78.86000 0.9707000 -0.1985000     1.372000  
1 1 1 3  4  33 o 48.58000 0.7359000 44.19000 1.014000  52.97000 1.067000  -8.779000      1.472000  
1 1 1 3  4  34 o 65.65000 0.6513000 66.24000 0.9880000 65.05000 0.8487000 1.198000       1.303000  
1 1 1 3  4  35 o 96.75000 0.9551000 96.35000 1.345000  97.15000 1.356000  -0.8014000     1.910000  
1 1 1 3  4  36 o 108.4000 0.9188000 108.7000 1.304000  108.0000 1.295000  0.6930000      1.838000  
1 1 1 3  4  37 o 110.8000 1.080000  109.8000 1.517000  111.8000 1.539000  -1.966000      2.161000  
1 1 1 3  4  38 o 101.8000 1.001000  100.9000 1.407000  102.6000 1.423000  -1.651000      2.001000  
1 1 1 3  4  39 o 122.0000 1.111000  123.1000 1.471000  120.9000 1.666000  2.151000       2.222000  
1 1 1 3  4  40 o 34.15000 0.5094000 33.79000 0.7221000 34.51000 0.7186000 -0.7223000     1.019000  
1 1 1 3  4  41 o 47.19000 0.5004000 46.91000 0.7061000 47.46000 0.7093000 -0.5453000     1.001000  
1 1 1 3  4  42 o 7.130000 1.613000  5.905000 2.254000  8.356000 2.309000  -2.452000      3.227000  
1 1 1 3  4  43 o 59.34000 0.6494000 60.51000 0.9286000 58.17000 0.9079000 2.332000       1.299000  
1 1 1 3  4  44 o 27.43000 0.5199000 28.29000 0.7312000 26.58000 0.7392000 1.714000       1.040000  
1 1 1 3  4  45 o 39.05000 0.5495000 38.53000 0.7761000 39.57000 0.7782000 -1.039000      1.099000  
1 1 1 3  4  46 f 61.78000 0.5769000 61.79000 0.8167000 61.77000 0.8151000 0.1868000E-01  1.154000  
1 1 1 3  4  47 o 67.41000 0.6141000 67.38000 0.8685000 67.44000 0.8686000 -0.5833000E-01 1.228000  
1 1 1 3  4  48 o 35.01000 0.5620000 34.49000 0.8005000 35.52000 0.7891000 -1.034000      1.124000  
1 1 1 3  4  49 o 5.684000 1.522000  5.217000 2.114000  6.151000 2.191000  -0.9342000     3.045000  
1 1 1 3  4  50 o 9.971000 1.434000  12.01000 1.709000  7.934000 2.303000  4.073000       2.868000  
1 1 1 3  4  51 o 18.86000 0.6997000 19.00000 0.9831000 18.73000 0.9960000 0.2711000      1.399000  
1 1 1 3  4  52 o 18.35000 0.8284000 18.40000 1.171000  18.30000 1.172000  0.1001000      1.657000  
1 1 1 3  4  53 o 12.92000 1.053000  13.70000 1.387000  12.14000 1.586000  1.563000       2.107000  
1 1 1 3  4  54 o 26.79000 0.5697000 27.48000 0.7834000 26.10000 0.8275000 1.373000       1.139000  
1 1 1 3  4  55 f 13.02000 1.058000  13.01000 1.494000  13.04000 1.498000  -0.2903000E-01 2.115000  
1 1 1 3  4  56 o 31.77000 0.5550000 31.48000 0.7873000 32.06000 0.7825000 -0.5865000     1.110000  
1 1 1 3  4  57 o 25.13000 0.7305000 25.54000 1.012000  24.72000 1.054000  0.8178000      1.461000  
1 1 1 3  4  58 f 31.68000 0.5791000 31.37000 0.8311000 31.99000 0.8066000 -0.6260000     1.158000  
1 1 1 3  4  59 o 14.09000 1.324000  12.08000 2.128000  16.10000 1.575000  -4.011000      2.647000  
1 1 1 3  4  60 o 5.504000 1.625000  4.126000 1.942000  6.882000 2.607000  -2.757000      3.251000  
1 1 1 3  4  61 o 8.568000 1.852000  8.730000 2.613000  8.406000 2.624000  0.3231000      3.704000  
1 1 1 3  4  62 o 19.61000 0.9842000 18.37000 1.456000  20.84000 1.324000  -2.462000      1.968000  
1 1 1 3  4  63 o 16.86000 1.460000  16.54000 2.058000  17.19000 2.070000  -0.6459000     2.919000  
1 1 1 3  4  64 o 18.59000 2.291000  19.38000 3.336000  17.81000 3.141000  1.563000       4.582000  
1 1 1 3  4  65 o 19.23000 2.543000  17.88000 3.935000  20.57000 3.222000  -2.689000      5.086000  
1 1 1 3  4  66 o 17.32000 3.961000  ?        ?         17.32000 3.961000  ?              ?         
1 1 1 3  5  0  o 93.39000 1.104000  93.39000 1.104000  93.39000 1.104000  -0.000000      0.000000  
1 1 1 3  5  1  o 354.2000 2.934000  353.5000 4.139000  354.9000 4.160000  -1.410000      5.868000  
1 1 1 3  5  2  o 34.01000 0.3290000 34.44000 0.4692000 33.58000 0.4614000 0.8590000      0.6581000 
1 1 1 3  5  3  o 428.0000 3.841000  424.4000 4.984000  431.6000 5.847000  -7.159000      7.682000  
1 1 1 3  5  4  o 258.9000 2.223000  254.6000 2.666000  263.1000 3.558000  -8.530000      4.446000  
1 1 1 3  5  5  o 135.2000 1.161000  134.3000 1.410000  136.1000 1.845000  -1.883000      2.322000  
1 1 1 3  5  6  o 103.6000 0.9321000 103.0000 1.213000  104.1000 1.415000  -1.050000      1.864000  
1 1 1 3  5  7  o 39.46000 0.3922000 40.01000 0.5222000 38.91000 0.5854000 1.097000       0.7845000 
1 1 1 3  5  8  o 366.5000 3.035000  367.9000 4.311000  365.1000 4.274000  2.739000       6.070000  
1 1 1 3  5  9  o 385.0000 3.189000  389.5000 4.563000  380.6000 4.458000  8.910000       6.379000  
1 1 1 3  5  10 o 276.3000 2.285000  278.4000 3.256000  274.3000 3.208000  4.079000       4.571000  
1 1 1 3  5  11 o 82.01000 0.7476000 83.28000 1.145000  80.73000 0.9615000 2.556000       1.495000  
1 1 1 3  5  12 f 59.83000 0.5362000 60.93000 0.8591000 58.73000 0.6420000 2.200000       1.072000  
1 1 1 3  5  13 o 270.1000 2.743000  271.8000 4.499000  268.3000 3.140000  3.508000       5.486000  
1 1 1 3  5  14 o 172.4000 2.022000  ?        ?         172.4000 2.022000  ?              ?         
1 1 1 3  5  15 o 328.0000 2.804000  329.0000 4.446000  327.1000 3.420000  1.981000       5.609000  
1 1 1 3  5  16 o 278.4000 2.830000  280.7000 4.649000  276.1000 3.230000  4.635000       5.661000  
1 1 1 3  5  17 o 282.3000 2.862000  281.2000 4.664000  283.3000 3.317000  -2.058000      5.724000  
1 1 1 3  5  18 o 166.2000 1.687000  164.2000 2.733000  168.1000 1.977000  -3.878000      3.373000  
1 1 1 3  5  19 o 154.3000 1.660000  156.0000 2.594000  152.6000 2.074000  3.338000       3.321000  
1 1 1 3  5  20 o 116.3000 1.006000  116.6000 1.595000  115.9000 1.227000  0.6429000      2.012000  
1 1 1 3  5  21 o 182.1000 1.632000  181.5000 2.459000  182.8000 2.145000  -1.362000      3.263000  
1 1 1 3  5  22 o 300.0000 2.483000  298.5000 3.495000  301.4000 3.528000  -2.901000      4.966000  
1 1 1 3  5  23 o 42.89000 0.5132000 40.84000 0.7118000 44.95000 0.7394000 -4.113000      1.026000  
1 1 1 3  5  24 o 194.9000 1.869000  193.1000 2.619000  196.6000 2.666000  -3.497000      3.737000  
1 1 1 3  5  25 o 299.2000 2.675000  295.6000 4.003000  302.9000 3.550000  -7.271000      5.350000  
1 1 1 3  5  26 o 199.1000 1.785000  198.1000 2.689000  200.1000 2.348000  -1.960000      3.570000  
1 1 1 3  5  27 o 100.1000 0.9769000 98.96000 1.365000  101.3000 1.398000  -2.306000      1.954000  
1 1 1 3  5  28 o 182.3000 1.639000  180.6000 2.124000  183.9000 2.496000  -3.298000      3.278000  
1 1 1 3  5  29 o 39.78000 0.5107000 40.00000 0.7297000 39.57000 0.7148000 0.4235000      1.021000  
1 1 1 3  5  30 o 174.1000 1.450000  172.4000 2.031000  175.7000 2.070000  -3.304000      2.900000  
1 1 1 3  5  31 o 109.9000 1.071000  111.6000 1.537000  108.3000 1.493000  3.289000       2.143000  
1 1 1 3  5  32 o 86.95000 0.7489000 87.46000 1.064000  86.45000 1.054000  1.016000       1.498000  
1 1 1 3  5  33 o 92.02000 0.9141000 92.19000 1.296000  91.84000 1.290000  0.3566000      1.828000  
1 1 1 3  5  34 o 72.49000 0.7441000 73.30000 1.063000  71.67000 1.042000  1.626000       1.488000  
1 1 1 3  5  35 o 118.6000 0.9990000 118.1000 1.407000  119.1000 1.419000  -0.9986000     1.998000  
1 1 1 3  5  36 o 68.53000 0.7093000 67.27000 0.9930000 69.78000 1.013000  -2.513000      1.419000  
1 1 1 3  5  37 o 94.55000 0.9331000 94.13000 1.317000  94.98000 1.322000  -0.8506000     1.866000  
1 1 1 3  5  38 o 61.10000 0.5759000 61.23000 0.8151000 60.98000 0.8136000 0.2441000      1.152000  
1 1 1 3  5  39 o 79.31000 0.7024000 78.98000 0.9907000 79.65000 0.9961000 -0.6681000     1.405000  
1 1 1 3  5  40 o 30.58000 0.5579000 30.40000 0.8366000 30.77000 0.7383000 -0.3675000     1.116000  
1 1 1 3  5  41 o 60.70000 0.6072000 61.74000 0.8103000 59.67000 0.9044000 2.069000       1.214000  
1 1 1 3  5  42 o 52.58000 0.5139000 52.69000 0.7275000 52.46000 0.7260000 0.2213000      1.028000  
1 1 1 3  5  43 o 5.242000 1.520000  4.867000 2.074000  5.617000 2.222000  -0.7496000     3.039000  
1 1 1 3  5  44 o 18.24000 0.7688000 18.77000 1.038000  17.71000 1.134000  1.065000       1.538000  
1 1 1 3  5  45 o 23.61000 0.5515000 24.29000 0.7713000 22.93000 0.7885000 1.364000       1.103000  
1 1 1 3  5  46 o 40.51000 0.5495000 40.93000 0.7775000 40.09000 0.7767000 0.8344000      1.099000  
1 1 1 3  5  47 o 29.25000 0.5030000 29.22000 0.7034000 29.27000 0.7191000 -0.4126000E-01 1.006000  
1 1 1 3  5  48 o 4.802000 1.407000  5.637000 2.142000  3.967000 1.824000  1.670000       2.814000  
1 1 1 3  5  49 o 73.61000 0.7628000 73.44000 1.079000  73.79000 1.078000  -0.3494000     1.526000  
1 1 1 3  5  50 o 15.77000 0.9374000 14.99000 1.402000  16.55000 1.245000  -1.558000      1.875000  
1 1 1 3  5  51 o 34.04000 0.5670000 34.71000 0.8032000 33.37000 0.8005000 1.344000       1.134000  
1 1 1 3  5  52 o 17.23000 0.8560000 16.46000 1.315000  18.01000 1.097000  -1.547000      1.712000  
1 1 1 3  5  53 o 9.384000 1.443000  8.783000 2.138000  9.985000 1.938000  -1.202000      2.886000  
1 1 1 3  5  54 o 21.12000 0.6787000 21.62000 0.9371000 20.62000 0.9821000 1.002000       1.357000  
1 1 1 3  5  55 o 38.51000 0.5173000 37.96000 0.7342000 39.06000 0.7289000 -1.102000      1.035000  
1 1 1 3  5  56 o 4.272000 1.387000  4.271000 1.963000  4.272000 1.959000  -0.6437000E-03 2.773000  
1 1 1 3  5  57 o 14.05000 1.016000  14.21000 1.422000  13.89000 1.450000  0.3211000      2.031000  
1 1 1 3  5  58 o 18.75000 0.9288000 18.17000 1.320000  19.32000 1.308000  -1.152000      1.858000  
1 1 1 3  5  59 o 13.92000 1.138000  14.61000 1.522000  13.22000 1.692000  1.385000       2.276000  
1 1 1 3  5  60 o 28.88000 0.8944000 29.29000 1.276000  28.48000 1.254000  0.8110000      1.789000  
1 1 1 3  5  61 o 11.97000 1.555000  12.40000 2.131000  11.54000 2.266000  0.8584000      3.111000  
1 1 1 3  5  62 o 10.43000 2.032000  8.676000 3.006000  12.19000 2.735000  -3.512000      4.064000  
1 1 1 3  5  63 o 17.00000 2.482000  15.48000 3.915000  18.52000 3.051000  -3.037000      4.964000  
1 1 1 3  5  64 o 8.236000 3.588000  ?        ?         8.236000 3.588000  ?              ?         
1 1 1 3  5  65 o 32.09000 2.147000  ?        ?         32.09000 2.147000  ?              ?         
1 1 1 3  6  0  o 71.68000 0.9914000 71.68000 0.9914000 71.68000 0.9914000 -0.000000      0.000000  
1 1 1 3  6  1  o 177.2000 1.589000  177.0000 2.078000  177.3000 2.403000  -0.2971000     3.177000  
1 1 1 3  6  2  o 149.9000 1.293000  146.7000 1.541000  153.2000 2.077000  -6.565000      2.586000  
1 1 1 3  6  3  o 167.5000 1.441000  164.4000 1.722000  170.7000 2.311000  -6.334000      2.882000  
1 1 1 3  6  4  o 164.1000 1.412000  160.9000 1.687000  167.3000 2.265000  -6.450000      2.824000  
1 1 1 3  6  5  o 257.9000 2.214000  253.7000 2.655000  262.2000 3.543000  -8.479000      4.428000  
1 1 1 3  6  6  o 222.8000 1.845000  220.2000 2.579000  225.4000 2.639000  -5.186000      3.690000  
1 1 1 3  6  7  o 203.8000 1.687000  203.6000 2.385000  203.9000 2.387000  -0.2421000     3.374000  
1 1 1 3  6  8  o 295.8000 2.448000  294.7000 3.449000  297.0000 3.475000  -2.293000      4.897000  
1 1 1 3  6  9  o 307.8000 2.547000  309.4000 3.620000  306.1000 3.585000  3.324000       5.095000  
1 1 1 3  6  10 o 219.2000 1.816000  219.8000 2.578000  218.7000 2.559000  1.140000       3.633000  
1 1 1 3  6  11 o 175.2000 1.453000  178.1000 2.090000  172.4000 2.019000  5.721000       2.906000  
1 1 1 3  6  12 o 385.7000 4.136000  391.8000 6.485000  379.7000 5.136000  12.15000       8.272000  
1 1 1 3  6  13 f 184.5000 1.871000  183.8000 3.048000  185.1000 2.169000  -1.214000      3.742000  
1 1 1 3  6  14 o 339.0000 2.905000  342.4000 4.628000  335.6000 3.511000  6.744000       5.809000  
1 1 1 3  6  15 o 253.0000 2.576000  256.3000 4.244000  249.6000 2.920000  6.703000       5.152000  
1 1 1 3  6  16 o 270.9000 3.175000  269.5000 4.470000  272.3000 4.509000  -2.806000      6.350000  
1 1 1 3  6  17 f 224.9000 2.288000  226.6000 3.755000  223.2000 2.615000  3.385000       4.576000  
1 1 1 3  6  18 o 134.1000 1.162000  135.7000 1.855000  132.5000 1.398000  3.223000       2.323000  
1 1 1 3  6  19 o 243.8000 2.083000  242.9000 3.286000  244.7000 2.562000  -1.808000      4.167000  
1 1 1 3  6  20 o 197.7000 1.697000  198.8000 2.694000  196.7000 2.062000  2.047000       3.393000  
1 1 1 3  6  21 o 315.4000 2.698000  315.7000 4.272000  315.0000 3.298000  0.6854000      5.397000  
1 1 1 3  6  22 f 100.1000 0.8706000 99.58000 1.374000  100.5000 1.070000  -0.9501000     1.741000  
1 1 1 3  6  23 o 63.41000 0.5776000 61.85000 0.8986000 64.97000 0.7260000 -3.115000      1.155000  
1 1 1 3  6  24 o 37.94000 0.4531000 36.91000 0.5761000 38.97000 0.6995000 -2.062000      0.9062000 
1 1 1 3  6  25 o 79.11000 0.7844000 77.72000 1.091000  80.51000 1.127000  -2.794000      1.569000  
1 1 1 3  6  26 o 120.1000 1.213000  113.5000 1.908000  126.6000 1.499000  -13.15000      2.426000  
1 1 1 3  6  27 o 22.08000 0.6210000 23.73000 0.9851000 20.43000 0.7563000 3.301000       1.242000  
1 1 1 3  6  28 o 91.56000 0.9014000 89.44000 1.245000  93.68000 1.304000  -4.239000      1.803000  
1 1 1 3  6  29 o 101.6000 1.115000  100.7000 1.393000  102.5000 1.741000  -1.881000      2.230000  
1 1 1 3  6  30 o 69.42000 0.6585000 70.96000 0.8846000 67.87000 0.9756000 3.083000       1.317000  
1 1 1 3  6  31 o 158.0000 1.317000  156.8000 1.848000  159.3000 1.876000  -2.480000      2.633000  
1 1 1 3  6  32 o 102.9000 0.9449000 102.1000 1.420000  103.7000 1.246000  -1.676000      1.890000  
1 1 1 3  6  33 o 66.01000 0.6961000 65.45000 0.9816000 66.56000 0.9872000 -1.112000      1.392000  
1 1 1 3  6  34 o 116.2000 0.9798000 116.7000 1.392000  115.7000 1.379000  1.006000       1.960000  
1 1 1 3  6  35 o 51.50000 0.5910000 51.00000 0.8378000 52.00000 0.8337000 -0.9961000     1.182000  
1 1 1 3  6  36 o 69.98000 0.7222000 69.07000 1.016000  70.89000 1.027000  -1.822000      1.444000  
1 1 1 3  6  37 o 11.06000 1.175000  11.80000 1.562000  10.33000 1.756000  1.472000       2.350000  
1 1 1 3  6  38 o 99.95000 0.8554000 100.1000 1.212000  99.85000 1.208000  0.2087000      1.711000  
1 1 1 3  6  39 o 60.89000 0.5818000 61.26000 0.8272000 60.52000 0.8183000 0.7395000      1.164000  
1 1 1 3  6  40 o 103.6000 0.8819000 103.6000 1.248000  103.6000 1.247000  0.3509000E-01  1.764000  
1 1 1 3  6  41 o 11.25000 1.024000  11.25000 1.444000  11.25000 1.451000  0.5743000E-02  2.047000  
1 1 1 3  6  42 o 20.72000 0.6661000 20.46000 0.9549000 20.98000 0.9289000 -0.5178000     1.332000  
1 1 1 3  6  43 o 13.34000 0.8670000 12.96000 1.252000  13.71000 1.199000  -0.7517000     1.734000  
1 1 1 3  6  44 o 22.87000 0.6505000 23.21000 0.8858000 22.53000 0.9529000 0.6793000      1.301000  
1 1 1 3  6  45 o 37.50000 0.5541000 37.72000 0.7771000 37.27000 0.7901000 0.4416000      1.108000  
1 1 1 3  6  46 o 32.27000 0.4835000 31.96000 0.6906000 32.57000 0.6769000 -0.6099000     0.9670000 
1 1 1 3  6  47 o 64.06000 0.6802000 63.92000 0.9607000 64.19000 0.9633000 -0.2712000     1.360000  
1 1 1 3  6  48 o 24.56000 0.6497000 23.99000 0.9438000 25.13000 0.8932000 -1.144000      1.299000  
1 1 1 3  6  49 o 34.15000 0.5287000 34.61000 0.6924000 33.70000 0.7990000 0.9177000      1.057000  
1 1 1 3  6  50 o 10.83000 1.303000  11.45000 1.714000  10.21000 1.964000  1.235000       2.606000  
1 1 1 3  6  51 o 6.074000 1.657000  4.413000 2.003000  7.735000 2.641000  -3.322000      3.315000  
1 1 1 3  6  52 o 39.80000 0.5555000 39.96000 0.8408000 39.64000 0.7263000 0.3247000      1.111000  
1 1 1 3  6  53 o 6.057000 1.585000  5.461000 2.192000  6.654000 2.289000  -1.193000      3.169000  
1 1 1 3  6  54 o 36.79000 0.5141000 36.50000 0.7271000 37.08000 0.7268000 -0.5760000     1.028000  
1 1 1 3  6  55 o 14.03000 0.9997000 13.27000 1.491000  14.79000 1.332000  -1.518000      1.999000  
1 1 1 3  6  56 o 30.06000 0.5573000 30.15000 0.7933000 29.96000 0.7831000 0.1872000      1.115000  
1 1 1 3  6  57 o 22.14000 0.6830000 21.71000 0.9803000 22.58000 0.9513000 -0.8664000     1.366000  
1 1 1 3  6  58 o 28.98000 0.5989000 29.74000 0.8355000 28.21000 0.8584000 1.537000       1.198000  
1 1 1 3  6  59 o 10.20000 1.970000  8.402000 2.908000  11.99000 2.660000  -3.587000      3.941000  
1 1 1 3  6  60 o 21.42000 0.9026000 21.59000 1.273000  21.24000 1.280000  0.3513000      1.805000  
1 1 1 3  6  61 o 21.30000 2.410000  ?        ?         21.30000 2.410000  ?              ?         
1 1 1 3  6  62 o 29.51000 2.041000  ?        ?         29.51000 2.041000  ?              ?         
1 1 1 3  6  63 o 7.294000 3.318000  ?        ?         7.294000 3.318000  ?              ?         
1 1 1 3  6  64 o 10.93000 3.978000  ?        ?         10.93000 3.978000  ?              ?         
1 1 1 3  6  65 o 8.216000 3.644000  ?        ?         8.216000 3.644000  ?              ?         
1 1 1 3  7  0  o 135.7000 1.593000  135.7000 1.593000  135.7000 1.593000  0.000000       0.000000  
1 1 1 3  7  1  o 220.6000 1.897000  216.7000 2.273000  224.4000 3.038000  -7.671000      3.794000  
1 1 1 3  7  2  o 123.6000 1.327000  122.5000 1.661000  124.6000 2.070000  -2.169000      2.654000  
1 1 1 3  7  3  o 107.5000 0.9272000 106.2000 1.119000  108.7000 1.479000  -2.544000      1.854000  
1 1 1 3  7  4  o 149.3000 1.288000  145.8000 1.530000  152.8000 2.072000  -7.043000      2.575000  
1 1 1 3  7  5  o 156.9000 1.409000  153.9000 1.804000  159.9000 2.164000  -6.077000      2.818000  
1 1 1 3  7  6  o 259.7000 2.150000  257.4000 3.014000  261.9000 3.067000  -4.558000      4.300000  
1 1 1 3  7  7  o 85.90000 0.7202000 85.23000 1.011000  86.57000 1.026000  -1.345000      1.440000  
1 1 1 3  7  8  o 265.9000 2.200000  264.9000 3.101000  266.8000 3.122000  -1.905000      4.400000  
1 1 1 3  7  9  o 305.0000 2.524000  305.4000 3.575000  304.7000 3.564000  0.7413000      5.048000  
1 1 1 3  7  10 f 259.1000 2.144000  261.7000 3.063000  256.5000 3.001000  5.201000       4.289000  
1 1 1 3  7  11 o 367.1000 3.508000  369.4000 4.993000  364.8000 4.930000  4.602000       7.017000  
1 1 1 3  7  12 o 125.7000 1.209000  126.5000 1.719000  125.0000 1.699000  1.514000       2.417000  
1 1 1 3  7  13 o 357.9000 3.071000  362.6000 4.905000  353.2000 3.695000  9.426000       6.141000  
1 1 1 3  7  14 o 251.9000 3.651000  258.8000 6.070000  244.9000 4.060000  13.95000       7.303000  
1 1 1 3  7  15 o 146.1000 1.939000  148.0000 3.488000  144.3000 1.696000  3.774000       3.879000  
1 1 1 3  7  16 o 252.9000 2.165000  253.7000 3.432000  252.1000 2.641000  1.615000       4.330000  
1 1 1 3  7  17 f 301.5000 2.580000  302.5000 4.090000  300.5000 3.146000  1.994000       5.160000  
1 1 1 3  7  18 o 330.0000 2.827000  332.9000 4.500000  327.1000 3.425000  5.773000       5.655000  
1 1 1 3  7  19 o 170.3000 1.667000  168.0000 2.795000  172.6000 1.816000  -4.571000      3.333000  
1 1 1 3  7  20 o 374.4000 3.196000  371.9000 5.029000  376.8000 3.944000  -4.906000      6.391000  
1 1 1 3  7  21 o 171.7000 1.470000  170.0000 2.308000  173.4000 1.820000  -3.402000      2.939000  
1 1 1 3  7  22 o 200.5000 1.713000  197.3000 2.678000  203.7000 2.135000  -6.421000      3.425000  
1 1 1 3  7  23 o 79.55000 0.8047000 79.30000 1.359000  79.79000 0.8631000 -0.4906000     1.609000  
1 1 1 3  7  24 o 218.4000 1.866000  215.7000 2.922000  221.2000 2.322000  -5.524000      3.732000  
1 1 1 3  7  25 o 112.1000 1.014000  109.5000 1.504000  114.7000 1.362000  -5.218000      2.029000  
1 1 1 3  7  26 f 63.35000 0.6537000 63.59000 0.9253000 63.12000 0.9237000 0.4681000      1.307000  
1 1 1 3  7  27 o 45.03000 0.6443000 45.59000 0.9233000 44.46000 0.8990000 1.136000       1.289000  
1 1 1 3  7  28 o 71.62000 0.6742000 70.31000 1.005000  72.94000 0.8989000 -2.628000      1.348000  
1 1 1 3  7  29 o 79.53000 0.7939000 78.48000 1.109000  80.59000 1.137000  -2.113000      1.588000  
1 1 1 3  7  30 o 93.86000 0.8643000 93.04000 1.120000  94.68000 1.317000  -1.644000      1.729000  
1 1 1 3  7  31 o 57.91000 0.6672000 58.67000 1.094000  57.14000 0.7637000 1.524000       1.334000  
1 1 1 3  7  32 o 103.5000 1.015000  103.4000 1.436000  103.6000 1.435000  -0.1190000     2.030000  
1 1 1 3  7  33 o 16.49000 0.7712000 16.47000 1.085000  16.52000 1.096000  -0.5552000E-01 1.542000  
1 1 1 3  7  34 o 102.1000 1.000000  101.2000 1.405000  103.0000 1.423000  -1.812000      2.000000  
1 1 1 3  7  35 o 28.08000 0.5772000 28.48000 0.8246000 27.68000 0.8079000 0.7998000      1.154000  
1 1 1 3  7  36 o 7.184000 1.549000  7.357000 2.200000  7.012000 2.181000  0.3453000      3.098000  
1 1 1 3  7  37 o 84.79000 0.7373000 84.95000 1.045000  84.63000 1.040000  0.3261000      1.475000  
1 1 1 3  7  38 o 61.01000 0.5833000 61.30000 0.8271000 60.73000 0.8226000 0.5723000      1.167000  
1 1 1 3  7  39 o 97.26000 0.8340000 97.67000 1.185000  96.85000 1.174000  0.8138000      1.668000  
1 1 1 3  7  40 o 26.30000 0.5168000 26.87000 0.7252000 25.73000 0.7366000 1.140000       1.034000  
1 1 1 3  7  41 o 49.14000 0.4947000 49.78000 0.7040000 48.51000 0.6953000 1.261000       0.9895000 
1 1 1 3  7  42 o 45.81000 0.4817000 46.00000 0.6834000 45.62000 0.6790000 0.3791000      0.9634000 
1 1 1 3  7  43 o 43.84000 0.4781000 44.08000 0.6781000 43.59000 0.6741000 0.4888000      0.9562000 
1 1 1 3  7  44 o 11.86000 1.118000  11.66000 1.607000  12.06000 1.553000  -0.3937000     2.235000  
1 1 1 3  7  45 o 61.75000 0.6709000 62.03000 0.9488000 61.47000 0.9487000 0.5593000      1.342000  
1 1 1 3  7  46 f 51.80000 0.6045000 52.12000 0.8558000 51.48000 0.8540000 0.6333000      1.209000  
1 1 1 3  7  47 o 15.02000 0.9331000 14.84000 1.357000  15.20000 1.281000  -0.3652000     1.866000  
1 1 1 3  7  48 o 35.13000 0.6736000 35.52000 0.9632000 34.74000 0.9421000 0.7800000      1.347000  
1 1 1 3  7  49 o 18.74000 0.7963000 18.80000 0.9523000 18.68000 1.277000  0.1146000      1.593000  
1 1 1 3  7  50 o 9.416000 1.436000  10.35000 1.852000  8.486000 2.195000  1.860000       2.872000  
1 1 1 3  7  51 o 7.633000 1.505000  8.778000 2.015000  6.489000 2.236000  2.289000       3.010000  
1 1 1 3  7  52 o 31.01000 0.5228000 31.44000 0.7308000 30.58000 0.7479000 0.8598000      1.046000  
1 1 1 3  7  53 o 5.534000 1.575000  4.868000 2.074000  6.201000 2.370000  -1.332000      3.149000  
1 1 1 3  7  54 o 21.89000 0.6336000 21.71000 0.8932000 22.06000 0.8988000 -0.3511000     1.267000  
1 1 1 3  7  55 o 20.82000 0.6842000 19.88000 0.9956000 21.76000 0.9388000 -1.879000      1.368000  
1 1 1 3  7  56 o 35.47000 0.5281000 35.46000 0.7512000 35.47000 0.7426000 -0.1570000E-01 1.056000  
1 1 1 3  7  57 o 24.82000 0.6841000 24.69000 1.018000  24.94000 0.9141000 -0.2471000     1.368000  
1 1 1 3  7  58 o 7.343000 1.775000  8.326000 2.591000  6.360000 2.426000  1.966000       3.550000  
1 1 1 3  7  59 o 6.939000 1.763000  5.298000 2.418000  8.579000 2.565000  -3.282000      3.525000  
1 1 1 3  7  61 f 17.58000 3.173000  ?        ?         17.58000 3.173000  ?              ?         
1 1 1 3  7  62 o 24.25000 2.398000  ?        ?         24.25000 2.398000  ?              ?         
1 1 1 3  7  63 o 13.64000 3.958000  ?        ?         13.64000 3.958000  ?              ?         
1 1 1 3  7  64 o 14.43000 4.040000  ?        ?         14.43000 4.040000  ?              ?         
1 1 1 3  8  0  o 367.0000 4.969000  367.0000 4.969000  367.0000 4.969000  -0.000000      0.000000  
1 1 1 3  8  1  o 223.4000 2.001000  223.2000 2.616000  223.5000 3.028000  -0.2681000     4.001000  
1 1 1 3  8  2  o 125.1000 1.081000  122.5000 1.291000  127.7000 1.734000  -5.218000      2.162000  
1 1 1 3  8  3  o 54.22000 0.4890000 52.94000 0.5858000 55.49000 0.7831000 -2.554000      0.9779000 
1 1 1 3  8  4  o 40.84000 0.4063000 40.05000 0.5255000 41.64000 0.6197000 -1.596000      0.8125000 
1 1 1 3  8  5  o 165.0000 1.369000  164.2000 1.924000  165.8000 1.947000  -1.616000      2.738000  
1 1 1 3  8  6  o 302.2000 2.504000  299.4000 3.508000  305.1000 3.574000  -5.733000      5.008000  
1 1 1 3  8  7  o 583.5000 4.835000  577.4000 6.768000  589.6000 6.907000  -12.27000      9.671000  
1 1 1 3  8  8  o 157.1000 1.303000  156.1000 1.833000  158.1000 1.854000  -1.961000      2.607000  
1 1 1 3  8  9  o 110.7000 0.9227000 109.3000 1.289000  112.1000 1.321000  -2.766000      1.845000  
1 1 1 3  8  10 o 457.8000 4.379000  449.3000 6.079000  466.3000 6.304000  -16.91000      8.758000  
1 1 1 3  8  11 o 112.6000 1.876000  112.6000 1.876000  ?        ?         ?              ?         
1 1 1 3  8  12 o 150.6000 1.445000  151.5000 2.055000  149.6000 2.031000  1.842000       2.889000  
1 1 1 3  8  13 o 119.3000 1.625000  ?        ?         119.3000 1.625000  ?              ?         
1 1 1 3  8  14 f 177.7000 1.816000  180.5000 2.997000  175.0000 2.052000  5.554000       3.632000  
1 1 1 3  8  15 o 146.3000 1.318000  147.5000 2.009000  145.1000 1.707000  2.368000       2.636000  
1 1 1 3  8  16 o 247.8000 2.119000  247.1000 3.342000  248.5000 2.604000  -1.366000      4.237000  
1 1 1 3  8  17 o 107.0000 0.9268000 106.2000 1.458000  107.8000 1.144000  -1.586000      1.854000  
1 1 1 3  8  18 o 287.8000 2.457000  286.1000 3.868000  289.4000 3.030000  -3.367000      4.913000  
1 1 1 3  8  19 o 62.89000 0.9099000 ?        ?         62.89000 0.9099000 ?              ?         
1 1 1 3  8  20 o 233.4000 1.996000  233.0000 3.154000  233.7000 2.448000  -0.6980000     3.993000  
1 1 1 3  8  21 o 65.98000 0.6246000 64.70000 0.9339000 67.26000 0.8298000 -2.556000      1.249000  
1 1 1 3  8  22 o 232.2000 1.984000  229.8000 3.113000  234.6000 2.460000  -4.818000      3.968000  
1 1 1 3  8  23 o 117.0000 1.009000  115.3000 1.578000  118.7000 1.257000  -3.435000      2.017000  
1 1 1 3  8  24 o 78.34000 0.6943000 77.99000 1.096000  78.70000 0.8530000 -0.7087000     1.389000  
1 1 1 3  8  25 o 29.71000 0.4652000 29.91000 0.6974000 29.51000 0.6158000 0.3992000      0.9304000 
1 1 1 3  8  26 o 48.74000 0.5109000 48.09000 0.7652000 49.40000 0.6772000 -1.310000      1.022000  
1 1 1 3  8  27 o 145.2000 1.398000  142.4000 1.941000  147.9000 2.013000  -5.498000      2.796000  
1 1 1 3  8  28 o 142.7000 1.283000  139.9000 1.908000  145.6000 1.715000  -5.650000      2.565000  
1 1 1 3  8  29 o 99.06000 0.8663000 98.72000 1.368000  99.41000 1.063000  -0.6818000     1.733000  
1 1 1 3  8  30 o 110.6000 1.141000  109.2000 1.850000  112.0000 1.337000  -2.754000      2.282000  
1 1 1 3  8  31 o 124.6000 1.703000  122.8000 2.927000  126.4000 1.743000  -3.633000      3.406000  
1 1 1 3  8  32 o 104.4000 1.081000  103.3000 1.754000  105.5000 1.265000  -2.202000      2.163000  
1 1 1 3  8  33 o 174.2000 1.675000  174.3000 2.373000  174.0000 2.365000  0.2878000      3.351000  
1 1 1 3  8  34 o 129.3000 1.252000  129.0000 1.769000  129.7000 1.773000  -0.6680000     2.504000  
1 1 1 3  8  35 o 52.00000 0.5177000 51.16000 0.7272000 52.84000 0.7371000 -1.678000      1.035000  
1 1 1 3  8  36 o 13.40000 0.9420000 12.25000 1.424000  14.55000 1.234000  -2.294000      1.884000  
1 1 1 3  8  37 f 49.59000 0.5169000 48.70000 0.7254000 50.49000 0.7365000 -1.790000      1.034000  
1 1 1 3  8  38 o 40.36000 0.5107000 39.85000 0.7267000 40.87000 0.7177000 -1.016000      1.021000  
1 1 1 3  8  39 o 65.91000 0.6014000 65.89000 0.8508000 65.93000 0.8501000 -0.3707000E-01 1.203000  
1 1 1 3  8  40 o 19.09000 0.6190000 19.34000 0.8656000 18.85000 0.8852000 0.4887000      1.238000  
1 1 1 3  8  41 f 42.73000 0.4691000 42.27000 0.6628000 43.19000 0.6638000 -0.9145000     0.9381000 
1 1 1 3  8  42 o 61.02000 0.5633000 61.06000 0.7975000 60.97000 0.7956000 0.9110000E-01  1.127000  
1 1 1 3  8  43 o 37.76000 0.4632000 38.10000 0.6562000 37.43000 0.6539000 0.6699000      0.9264000 
1 1 1 3  8  44 o 16.54000 0.7191000 17.38000 0.9776000 15.70000 1.055000  1.683000       1.438000  
1 1 1 3  8  45 o 76.35000 0.6748000 75.97000 0.9520000 76.74000 0.9566000 -0.7680000     1.350000  
1 1 1 3  8  46 o 21.79000 1.183000  21.89000 1.657000  21.68000 1.688000  0.2057000      2.366000  
1 1 1 3  8  47 o 50.25000 0.7377000 51.34000 1.051000  49.16000 1.036000  2.179000       1.475000  
1 1 1 3  8  48 o 22.14000 0.5898000 22.05000 0.8343000 22.24000 0.8341000 -0.1963000     1.180000  
1 1 1 3  8  49 o 14.74000 1.133000  13.85000 1.681000  15.64000 1.520000  -1.789000      2.266000  
1 1 1 3  8  50 o 21.03000 0.6648000 20.99000 0.8678000 21.06000 1.007000  -0.6882000E-01 1.330000  
1 1 1 3  8  51 o 17.48000 0.7644000 16.83000 1.106000  18.14000 1.056000  -1.308000      1.529000  
1 1 1 3  8  52 o 23.39000 0.6602000 24.61000 0.9606000 22.18000 0.9061000 2.423000       1.320000  
1 1 1 3  8  53 o 26.96000 0.6025000 26.61000 0.9101000 27.31000 0.7898000 -0.6990000     1.205000  
1 1 1 3  8  54 o 19.63000 0.7449000 19.73000 1.112000  19.52000 0.9915000 0.2133000      1.490000  
1 1 1 3  8  55 o 26.22000 0.7357000 26.64000 1.156000  25.80000 0.9103000 0.8405000      1.471000  
1 1 1 3  8  56 o 12.46000 1.206000  13.45000 1.704000  11.48000 1.708000  1.977000       2.413000  
1 1 1 3  8  57 o 9.241000 1.624000  10.42000 2.258000  8.067000 2.335000  2.350000       3.248000  
1 1 1 3  8  58 o 12.70000 1.606000  15.41000 2.038000  9.995000 2.481000  5.413000       3.211000  
1 1 1 3  8  59 o 48.97000 0.9704000 46.36000 1.549000  51.58000 1.169000  -5.223000      1.941000  
1 1 1 3  8  60 o 7.064000 3.264000  ?        ?         7.064000 3.264000  ?              ?         
1 1 1 3  8  62 o 16.25000 3.527000  ?        ?         16.25000 3.527000  ?              ?         
1 1 1 3  9  0  o 64.36000 0.8956000 64.36000 0.8956000 64.36000 0.8956000 0.000000       0.000000  
1 1 1 3  9  1  o 301.3000 2.693000  299.2000 4.047000  303.4000 3.553000  -4.155000      5.386000  
1 1 1 3  9  2  o 207.2000 1.858000  208.7000 2.827000  205.7000 2.411000  2.999000       3.715000  
1 1 1 3  9  3  o 196.9000 1.761000  197.1000 2.309000  196.7000 2.659000  0.4163000      3.521000  
1 1 1 3  9  4  o 127.8000 1.149000  126.6000 1.489000  128.9000 1.751000  -2.349000      2.299000  
1 1 1 3  9  5  o 320.0000 2.866000  315.8000 3.698000  324.2000 4.381000  -8.328000      5.733000  
1 1 1 3  9  6  o 227.2000 2.036000  225.0000 2.636000  229.5000 3.104000  -4.486000      4.072000  
1 1 1 3  9  7  o 44.98000 0.5298000 45.39000 0.8235000 44.58000 0.6668000 0.8043000      1.060000  
1 1 1 3  9  8  o 186.7000 1.678000  182.8000 2.144000  190.7000 2.581000  -7.858000      3.355000  
1 1 1 3  9  9  o 431.8000 5.058000  422.4000 6.995000  441.2000 7.308000  -18.87000      10.12000  
1 1 1 3  9  10 o 311.2000 3.325000  309.9000 5.134000  312.6000 4.225000  -2.685000      6.649000  
1 1 1 3  9  11 o 414.1000 3.428000  412.2000 4.828000  416.0000 4.868000  -3.808000      6.857000  
1 1 1 3  9  12 o 340.8000 3.260000  337.4000 4.568000  344.2000 4.653000  -6.735000      6.521000  
1 1 1 3  9  13 o 74.06000 0.8366000 77.57000 1.341000  70.55000 1.001000  7.026000       1.673000  
1 1 1 3  9  14 o 281.7000 2.410000  282.3000 3.817000  281.1000 2.942000  1.217000       4.819000  
1 1 1 3  9  15 o 135.4000 1.164000  134.3000 1.829000  136.6000 1.441000  -2.378000      2.328000  
1 1 1 3  9  16 o 193.8000 1.659000  192.8000 2.614000  194.9000 2.045000  -2.057000      3.319000  
1 1 1 3  9  17 o 161.3000 1.385000  161.4000 2.192000  161.3000 1.694000  0.1540000      2.771000  
1 1 1 3  9  18 o 265.0000 2.266000  264.3000 3.576000  265.7000 2.782000  -1.399000      4.531000  
1 1 1 3  9  19 o 175.4000 1.502000  174.3000 2.364000  176.5000 1.854000  -2.261000      3.004000  
1 1 1 3  9  20 o 213.3000 1.823000  210.6000 2.854000  216.1000 2.267000  -5.481000      3.645000  
1 1 1 3  9  21 o 145.8000 1.247000  143.0000 1.945000  148.5000 1.563000  -5.562000      2.495000  
1 1 1 3  9  22 f 64.24000 0.5851000 64.50000 0.9287000 63.98000 0.7120000 0.5144000      1.170000  
1 1 1 3  9  23 o 57.36000 0.6361000 55.32000 1.022000  59.39000 0.7576000 -4.066000      1.272000  
1 1 1 3  9  24 o 42.08000 0.4508000 40.88000 0.7094000 43.28000 0.5566000 -2.405000      0.9017000 
1 1 1 3  9  25 o 185.2000 1.585000  183.0000 2.487000  187.3000 1.967000  -4.276000      3.171000  
1 1 1 3  9  26 o 101.6000 0.8811000 99.38000 1.372000  103.9000 1.106000  -4.542000      1.762000  
1 1 1 3  9  27 o 65.06000 0.5942000 63.87000 0.9290000 66.24000 0.7411000 -2.368000      1.188000  
1 1 1 3  9  28 o 31.77000 0.5051000 31.94000 0.7091000 31.60000 0.7194000 0.3449000      1.010000  
1 1 1 3  9  29 o 40.55000 0.5915000 39.73000 0.7568000 41.37000 0.9091000 -1.640000      1.183000  
1 1 1 3  9  30 o 41.53000 0.6158000 41.81000 0.9631000 41.26000 0.7678000 0.5466000      1.232000  
1 1 1 3  9  31 o 117.9000 1.218000  117.9000 1.989000  117.9000 1.407000  0.1596000E-01  2.436000  
1 1 1 3  9  32 o 106.7000 1.478000  106.3000 2.558000  107.2000 1.480000  -0.9316000     2.955000  
1 1 1 3  9  33 o 173.4000 1.767000  172.2000 2.876000  174.6000 2.054000  -2.371000      3.535000  
1 1 1 3  9  34 o 180.5000 1.547000  177.1000 2.413000  183.9000 1.936000  -6.805000      3.094000  
1 1 1 3  9  35 o 44.96000 0.6129000 44.31000 0.9907000 45.61000 0.7219000 -1.297000      1.226000  
1 1 1 3  9  36 o 41.95000 0.5158000 42.05000 0.8125000 41.86000 0.6356000 0.1869000      1.032000  
1 1 1 3  9  37 o 54.84000 0.5714000 55.09000 0.9028000 54.60000 0.7005000 0.4875000      1.143000  
1 1 1 3  9  38 o 37.66000 0.5820000 37.63000 0.9757000 37.69000 0.6345000 -0.5975000E-01 1.164000  
1 1 1 3  9  39 o 75.21000 0.6876000 74.56000 1.079000  75.87000 0.8526000 -1.306000      1.375000  
1 1 1 3  9  40 o 69.63000 0.6711000 69.68000 1.016000  69.58000 0.8767000 0.9994000E-01  1.342000  
1 1 1 3  9  41 o 23.95000 0.5591000 23.44000 0.8555000 24.46000 0.7202000 -1.019000      1.118000  
1 1 1 3  9  42 o 8.695000 1.363000  8.205000 2.103000  9.185000 1.734000  -0.9803000     2.726000  
1 1 1 3  9  43 o 49.31000 0.5371000 48.75000 0.8094000 49.86000 0.7062000 -1.114000      1.074000  
1 1 1 3  9  44 o 30.72000 0.5190000 31.09000 0.7825000 30.35000 0.6819000 0.7314000      1.038000  
1 1 1 3  9  45 o 57.42000 0.6771000 58.34000 1.116000  56.51000 0.7667000 1.828000       1.354000  
1 1 1 3  9  46 o 33.22000 0.6058000 33.95000 0.9705000 32.49000 0.7253000 1.463000       1.212000  
1 1 1 3  9  47 o 28.90000 0.5803000 29.60000 0.8262000 28.19000 0.8151000 1.408000       1.161000  
1 1 1 3  9  48 o 17.75000 1.007000  17.55000 1.396000  17.96000 1.452000  -0.4135000     2.014000  
1 1 1 3  9  49 o 27.64000 0.5576000 27.93000 0.8562000 27.36000 0.7145000 0.5626000      1.115000  
1 1 1 3  9  50 o 22.13000 0.7758000 21.24000 1.251000  23.03000 0.9182000 -1.790000      1.552000  
1 1 1 3  9  51 o 29.59000 0.5919000 29.61000 0.8589000 29.58000 0.8147000 0.3616000E-01  1.184000  
1 1 1 3  9  52 o 10.67000 1.334000  12.17000 1.769000  9.176000 1.996000  2.995000       2.667000  
1 1 1 3  9  53 o 9.406000 1.484000  9.149000 2.272000  9.663000 1.909000  -0.5133000     2.967000  
1 1 1 3  9  54 o 25.81000 0.6258000 25.51000 0.9596000 26.12000 0.8034000 -0.6102000     1.252000  
1 1 1 3  9  55 o 17.73000 0.8387000 18.49000 1.223000  16.98000 1.148000  1.501000       1.677000  
1 1 1 3  9  56 o 24.28000 0.7088000 24.29000 1.025000  24.27000 0.9798000 0.2795000E-01  1.418000  
1 1 1 3  9  57 o 6.161000 1.845000  6.346000 2.630000  5.976000 2.589000  0.3705000      3.690000  
1 1 1 3  9  58 o 18.37000 1.467000  18.17000 2.410000  18.58000 1.674000  -0.4086000     2.935000  
1 1 1 3  9  59 o 8.606000 3.569000  ?        ?         8.606000 3.569000  ?              ?         
1 1 1 3  9  60 o 17.53000 3.289000  ?        ?         17.53000 3.289000  ?              ?         
1 1 1 3  9  61 o 14.57000 3.808000  ?        ?         14.57000 3.808000  ?              ?         
1 1 1 3  10 0  o 131.9000 1.793000  131.9000 1.793000  131.9000 1.793000  0.000000       0.000000  
1 1 1 3  10 1  o 132.4000 1.102000  133.8000 1.574000  131.0000 1.541000  2.836000       2.203000  
1 1 1 3  10 2  o 180.5000 1.614000  179.3000 2.427000  181.7000 2.129000  -2.350000      3.228000  
1 1 1 3  10 3  o 230.6000 2.068000  233.4000 3.160000  227.8000 2.668000  5.583000       4.136000  
1 1 1 3  10 4  o 219.1000 1.962000  219.5000 2.971000  218.8000 2.563000  0.7294000      3.924000  
1 1 1 3  10 5  f 204.2000 1.692000  204.1000 2.391000  204.3000 2.396000  -0.1706000     3.385000  
1 1 1 3  10 6  o 157.0000 1.407000  157.0000 1.842000  156.9000 2.128000  0.1207000      2.814000  
1 1 1 3  10 7  o 265.5000 2.540000  266.5000 3.604000  264.5000 3.580000  1.957000       5.080000  
1 1 1 3  10 8  o 181.2000 1.734000  178.5000 2.415000  183.8000 2.488000  -5.329000      3.467000  
1 1 1 3  10 9  o 358.2000 3.426000  350.8000 4.746000  365.5000 4.944000  -14.76000      6.853000  
1 1 1 3  10 10 o 219.6000 1.819000  218.2000 2.555000  221.1000 2.589000  -2.848000      3.638000  
1 1 1 3  10 11 o 141.5000 1.361000  142.7000 1.938000  140.4000 1.911000  2.348000       2.722000  
1 1 1 3  10 12 o 515.1000 4.934000  516.7000 7.004000  513.5000 6.951000  3.235000       9.868000  
1 1 1 3  10 13 o 204.3000 2.400000  217.8000 3.610000  190.9000 3.165000  26.91000       4.801000  
1 1 1 3  10 14 o 98.52000 1.016000  97.63000 1.652000  99.42000 1.183000  -1.797000      2.032000  
1 1 1 3  10 15 o 397.0000 3.395000  396.9000 5.369000  397.0000 4.157000  -0.4913000E-02 6.791000  
1 1 1 3  10 16 o 165.7000 1.485000  162.8000 2.215000  168.6000 1.978000  -5.772000      2.970000  
1 1 1 3  10 17 o 92.75000 0.8091000 92.21000 1.276000  93.29000 0.9951000 -1.075000      1.618000  
1 1 1 3  10 18 f 135.3000 1.168000  135.6000 1.852000  135.1000 1.425000  0.5867000      2.337000  
1 1 1 3  10 19 o 180.5000 1.543000  177.7000 2.411000  183.3000 1.925000  -5.641000      3.086000  
1 1 1 3  10 20 o 149.8000 1.345000  148.6000 2.020000  151.0000 1.777000  -2.402000      2.690000  
1 1 1 3  10 21 o 169.5000 1.452000  167.4000 2.274000  171.6000 1.806000  -4.252000      2.904000  
1 1 1 3  10 22 o 144.9000 1.243000  142.3000 1.940000  147.6000 1.555000  -5.266000      2.486000  
1 1 1 3  10 23 f 188.1000 1.609000  185.2000 2.514000  191.1000 2.008000  -5.928000      3.217000  
1 1 1 3  10 24 o 127.5000 1.098000  125.4000 1.715000  129.7000 1.371000  -4.305000      2.196000  
1 1 1 3  10 25 o 161.2000 1.378000  157.7000 2.145000  164.6000 1.731000  -6.929000      2.756000  
1 1 1 3  10 26 o 114.5000 0.9876000 112.2000 1.540000  116.7000 1.237000  -4.544000      1.975000  
1 1 1 3  10 27 o 92.98000 0.8140000 91.77000 1.277000  94.20000 1.010000  -2.433000      1.628000  
1 1 1 3  10 28 o 64.55000 0.7063000 64.20000 1.153000  64.90000 0.8166000 -0.6996000     1.413000  
1 1 1 3  10 29 o 163.2000 1.756000  162.1000 2.708000  164.3000 2.235000  -2.154000      3.512000  
1 1 1 3  10 30 o 25.37000 0.7878000 24.39000 1.243000  26.36000 0.9681000 -1.966000      1.576000  
1 1 1 3  10 31 o 159.0000 1.716000  159.9000 2.675000  158.1000 2.151000  1.802000       3.433000  
1 1 1 3  10 32 o 29.82000 0.8014000 29.76000 1.451000  29.89000 0.6814000 -0.1246000     1.603000  
1 1 1 3  10 33 o 39.29000 0.6033000 39.81000 0.9822000 38.78000 0.7009000 1.029000       1.207000  
1 1 1 3  10 34 o 236.0000 2.123000  236.7000 3.220000  235.2000 2.767000  1.507000       4.246000  
1 1 1 3  10 35 f 128.8000 1.120000  129.0000 1.774000  128.7000 1.369000  0.3110000      2.241000  
1 1 1 3  10 36 o 86.27000 0.7777000 86.43000 1.232000  86.10000 0.9488000 0.3236000      1.555000  
1 1 1 3  10 37 o 84.54000 0.7625000 83.92000 1.201000  85.16000 0.9396000 -1.243000      1.525000  
1 1 1 3  10 38 o 30.08000 0.5215000 29.82000 0.8218000 30.34000 0.6423000 -0.5134000     1.043000  
1 1 1 3  10 39 o 35.54000 0.4971000 35.89000 0.7540000 35.19000 0.6481000 0.7026000      0.9943000 
1 1 1 3  10 40 o 54.48000 0.5431000 54.73000 0.8563000 54.22000 0.6682000 0.5117000      1.086000  
1 1 1 3  10 41 o 24.49000 0.5570000 23.95000 0.8329000 25.04000 0.7396000 -1.093000      1.114000  
1 1 1 3  10 42 o 57.55000 0.5643000 57.44000 0.8887000 57.66000 0.6958000 -0.2195000     1.129000  
1 1 1 3  10 43 f 54.31000 0.5495000 54.36000 0.8655000 54.26000 0.6773000 0.9619000E-01  1.099000  
1 1 1 3  10 44 o 33.64000 0.5027000 34.07000 0.7867000 33.21000 0.6259000 0.8654000      1.005000  
1 1 1 3  10 45 o 41.93000 0.5982000 42.02000 0.9669000 41.84000 0.7046000 0.1807000      1.196000  
1 1 1 3  10 46 o 53.68000 0.5534000 53.85000 0.8712000 53.52000 0.6828000 0.3303000      1.107000  
1 1 1 3  10 47 o 29.61000 0.6201000 29.98000 0.9911000 29.25000 0.7456000 0.7243000      1.240000  
1 1 1 3  10 48 o 16.66000 0.8466000 16.74000 1.203000  16.59000 1.192000  0.1482000      1.693000  
1 1 1 3  10 49 o 24.44000 0.6665000 23.69000 0.9449000 25.18000 0.9404000 -1.490000      1.333000  
1 1 1 3  10 50 o 16.00000 1.048000  15.80000 1.619000  16.20000 1.330000  -0.3987000     2.095000  
1 1 1 3  10 51 o 24.39000 0.7193000 24.89000 1.118000  23.89000 0.9059000 0.9978000      1.439000  
1 1 1 3  10 52 o 5.812000 1.682000  6.374000 2.543000  5.251000 2.201000  1.124000       3.363000  
1 1 1 3  10 53 o 10.52000 1.407000  9.740000 2.256000  11.30000 1.682000  -1.562000      2.814000  
1 1 1 3  10 54 o 8.456000 1.601000  10.25000 2.220000  6.664000 2.309000  3.584000       3.203000  
1 1 1 3  10 55 o 6.105000 1.673000  6.810000 2.516000  5.400000 2.206000  1.410000       3.347000  
1 1 1 3  10 56 o 9.537000 2.155000  11.14000 3.262000  7.938000 2.818000  3.198000       4.310000  
1 1 1 3  10 57 o 10.58000 2.130000  9.353000 3.369000  11.81000 2.609000  -2.455000      4.261000  
1 1 1 3  10 58 o 18.14000 2.882000  ?        ?         18.14000 2.882000  ?              ?         
1 1 1 3  10 59 o 37.49000 1.820000  ?        ?         37.49000 1.820000  ?              ?         
1 1 1 3  10 60 o 24.51000 2.484000  ?        ?         24.51000 2.484000  ?              ?         
1 1 1 3  11 0  f 24.90000 0.8033000 24.90000 0.8033000 24.90000 0.8033000 -0.000000      0.000000  
1 1 1 3  11 1  o 81.29000 0.7421000 80.99000 0.9708000 81.58000 1.123000  -0.5875000     1.484000  
1 1 1 3  11 2  o 258.2000 2.467000  258.2000 3.490000  258.2000 3.488000  0.1096000E-01  4.934000  
1 1 1 3  11 3  o 348.0000 3.119000  351.3000 4.757000  344.6000 4.037000  6.634000       6.239000  
1 1 1 3  11 4  o 304.0000 2.726000  308.1000 4.171000  299.9000 3.510000  8.245000       5.451000  
1 1 1 3  11 5  o 167.2000 1.434000  168.0000 2.275000  166.4000 1.748000  1.629000       2.869000  
1 1 1 3  11 6  o 260.0000 2.329000  261.6000 3.538000  258.5000 3.030000  3.145000       4.658000  
1 1 1 3  11 7  o 360.2000 3.444000  355.5000 4.803000  365.0000 4.937000  -9.554000      6.888000  
1 1 1 3  11 8  o 322.2000 3.081000  317.2000 4.289000  327.1000 4.424000  -9.919000      6.162000  
1 1 1 3  11 9  o 413.1000 3.422000  411.4000 4.824000  414.7000 4.854000  -3.265000      6.844000  
1 1 1 3  11 10 o 237.5000 2.272000  237.9000 3.217000  237.1000 3.210000  0.7920000      4.544000  
1 1 1 3  11 11 o 307.8000 2.944000  309.6000 4.187000  306.0000 4.140000  3.620000       5.889000  
1 1 1 3  11 12 o 164.9000 1.369000  164.1000 1.926000  165.7000 1.947000  -1.694000      2.739000  
1 1 1 3  11 13 o 58.90000 0.6615000 62.64000 0.9075000 55.16000 0.9627000 7.482000       1.323000  
1 1 1 3  11 14 o 303.5000 2.600000  304.5000 4.123000  302.5000 3.170000  2.002000       5.201000  
1 1 1 3  11 15 o 138.3000 1.194000  140.0000 1.905000  136.6000 1.439000  3.432000       2.388000  
1 1 1 3  11 16 o 76.55000 0.6774000 76.41000 1.073000  76.69000 0.8274000 -0.2810000     1.355000  
1 1 1 3  11 17 o 147.6000 1.267000  147.0000 1.998000  148.2000 1.559000  -1.161000      2.535000  
1 1 1 3  11 18 o 117.1000 1.059000  116.2000 1.592000  118.1000 1.396000  -1.823000      2.118000  
1 1 1 3  11 19 o 192.0000 1.946000  189.9000 3.156000  194.2000 2.277000  -4.292000      3.892000  
1 1 1 3  11 20 o 142.1000 1.221000  141.4000 1.924000  142.8000 1.504000  -1.478000      2.442000  
1 1 1 3  11 21 o 76.94000 0.6807000 75.69000 1.067000  78.19000 0.8452000 -2.503000      1.361000  
1 1 1 3  11 22 o 138.6000 1.189000  135.3000 1.846000  141.9000 1.497000  -6.562000      2.377000  
1 1 1 3  11 23 o 129.1000 1.110000  127.2000 1.737000  131.0000 1.382000  -3.792000      2.219000  
1 1 1 3  11 24 o 70.53000 0.6313000 69.19000 0.9882000 71.88000 0.7860000 -2.685000      1.263000  
1 1 1 3  11 25 o 62.17000 0.5723000 61.76000 0.9037000 62.58000 0.7025000 -0.8210000     1.145000  
1 1 1 3  11 26 f 76.09000 0.6781000 75.38000 1.067000  76.79000 0.8369000 -1.407000      1.356000  
1 1 1 3  11 27 o 157.5000 1.603000  155.9000 2.603000  159.1000 1.873000  -3.178000      3.207000  
1 1 1 3  11 28 o 78.00000 0.9549000 ?        ?         78.00000 0.9549000 ?              ?         
1 1 1 3  11 29 o 158.3000 1.360000  156.3000 2.132000  160.3000 1.690000  -4.039000      2.720000  
1 1 1 3  11 30 o 25.37000 0.8829000 ?        ?         25.37000 0.8829000 ?              ?         
1 1 1 3  11 31 o 140.9000 1.668000  139.2000 2.334000  142.6000 2.385000  -3.448000      3.337000  
1 1 1 3  11 32 o 123.3000 1.118000  122.2000 1.680000  124.3000 1.475000  -2.059000      2.236000  
1 1 1 3  11 33 o 59.24000 0.6873000 60.09000 1.132000  58.39000 0.7799000 1.701000       1.375000  
1 1 1 3  11 34 o 114.7000 1.189000  114.8000 1.943000  114.6000 1.370000  0.1383000      2.377000  
1 1 1 3  11 35 o 53.86000 0.5778000 53.49000 0.8635000 54.22000 0.7678000 -0.7261000     1.156000  
1 1 1 3  11 36 f 15.71000 0.9233000 16.11000 1.375000  15.32000 1.233000  0.7952000      1.847000  
1 1 1 3  11 37 o 54.99000 0.6311000 54.60000 1.063000  55.39000 0.6797000 -0.7895000     1.262000  
1 1 1 3  11 38 o 126.7000 1.101000  126.0000 1.735000  127.4000 1.356000  -1.395000      2.202000  
1 1 1 3  11 39 o 57.68000 0.5632000 57.65000 0.8895000 57.72000 0.6909000 -0.7084000E-01 1.126000  
1 1 1 3  11 40 o 27.55000 0.5062000 27.29000 0.7907000 27.80000 0.6323000 -0.5043000     1.012000  
1 1 1 3  11 41 o 55.54000 0.5522000 55.66000 0.8732000 55.41000 0.6762000 0.2550000      1.104000  
1 1 1 3  11 42 o 7.821000 1.463000  8.393000 2.152000  7.249000 1.981000  1.144000       2.925000  
1 1 1 3  11 43 o 53.53000 0.5466000 53.52000 0.8627000 53.54000 0.6714000 -0.2379000E-01 1.093000  
1 1 1 3  11 44 o 64.28000 0.7323000 64.73000 1.199000  63.83000 0.8406000 0.9030000      1.465000  
1 1 1 3  11 45 o 29.25000 0.5310000 29.00000 0.8269000 29.49000 0.6664000 -0.4937000     1.062000  
1 1 1 3  11 46 o 36.37000 0.6966000 ?        ?         36.37000 0.6966000 ?              ?         
1 1 1 3  11 47 o 11.41000 1.127000  12.22000 1.632000  10.60000 1.555000  1.619000       2.254000  
1 1 1 3  11 48 o 55.56000 0.5693000 55.87000 0.8961000 55.25000 0.7025000 0.6150000      1.139000  
1 1 1 3  11 49 o 28.21000 0.6022000 27.81000 0.8727000 28.61000 0.8300000 -0.8048000     1.204000  
1 1 1 3  11 50 o 31.35000 0.6160000 31.84000 0.8480000 30.85000 0.8938000 0.9927000      1.232000  
1 1 1 3  11 51 o 4.275000 1.416000  4.432000 2.093000  4.117000 1.907000  0.3147000      2.832000  
1 1 1 3  11 52 o 29.85000 0.6854000 29.63000 1.093000  30.07000 0.8269000 -0.4433000     1.371000  
1 1 1 3  11 53 o 40.63000 0.6618000 39.94000 1.020000  41.31000 0.8440000 -1.370000      1.324000  
1 1 1 3  11 54 o 29.96000 0.6591000 29.12000 0.9470000 30.79000 0.9168000 -1.668000      1.318000  
1 1 1 3  11 55 o 28.11000 1.051000  27.71000 1.728000  28.51000 1.197000  -0.7980000     2.102000  
1 1 1 3  11 56 o 27.21000 1.069000  27.00000 1.764000  27.42000 1.206000  -0.4240000     2.137000  
1 1 1 3  11 57 o 17.26000 2.678000  ?        ?         17.26000 2.678000  ?              ?         
1 1 1 3  11 58 o 26.87000 2.045000  ?        ?         26.87000 2.045000  ?              ?         
1 1 1 3  11 59 o 23.49000 2.486000  ?        ?         23.49000 2.486000  ?              ?         
1 1 1 3  12 0  o 604.2000 8.190000  604.2000 8.190000  604.2000 8.190000  -0.000000      0.000000  
1 1 1 3  12 1  o 95.69000 1.046000  94.97000 1.313000  96.41000 1.629000  -1.443000      2.092000  
1 1 1 3  12 2  f 135.6000 1.307000  138.8000 1.892000  132.4000 1.805000  6.348000       2.615000  
1 1 1 3  12 3  o 224.3000 2.011000  225.6000 3.056000  223.0000 2.614000  2.654000       4.022000  
1 1 1 3  12 4  o 180.7000 1.553000  182.5000 2.473000  179.0000 1.879000  3.467000       3.106000  
1 1 1 3  12 5  o 120.7000 1.042000  120.6000 1.646000  120.8000 1.278000  -0.2865000     2.084000  
1 1 1 3  12 6  o 216.5000 2.195000  215.9000 3.579000  217.0000 2.543000  -1.060000      4.390000  
1 1 1 3  12 7  o 266.1000 2.698000  265.4000 4.396000  266.8000 3.128000  -1.429000      5.395000  
1 1 1 3  12 8  o 79.49000 0.8861000 82.32000 1.412000  76.67000 1.071000  5.647000       1.772000  
1 1 1 3  12 9  o 348.0000 3.334000  355.8000 4.826000  340.2000 4.601000  15.64000       6.668000  
1 1 1 3  12 10 f 113.1000 1.223000  112.7000 1.541000  113.5000 1.900000  -0.8796000     2.446000  
1 1 1 3  12 11 o 60.28000 0.5324000 59.87000 0.7484000 60.69000 0.7573000 -0.8178000     1.065000  
1 1 1 3  12 12 o 103.3000 0.8664000 103.7000 1.231000  102.9000 1.220000  0.8798000      1.733000  
1 1 1 3  12 13 o 46.06000 0.4756000 45.48000 0.7215000 46.64000 0.6197000 -1.156000      0.9511000 
1 1 1 3  12 14 o 165.4000 1.483000  164.5000 2.232000  166.3000 1.953000  -1.765000      2.966000  
1 1 1 3  12 15 o 167.5000 1.437000  167.8000 2.275000  167.3000 1.756000  0.4962000      2.874000  
1 1 1 3  12 16 o 146.2000 1.487000  144.7000 2.412000  147.8000 1.739000  -3.096000      2.974000  
1 1 1 3  12 17 o 110.4000 0.9571000 111.4000 1.524000  109.4000 1.158000  1.976000       1.914000  
1 1 1 3  12 18 o 324.0000 3.160000  317.9000 5.284000  330.2000 3.468000  -12.24000      6.320000  
1 1 1 3  12 19 o 123.7000 1.114000  121.7000 1.663000  125.6000 1.481000  -3.905000      2.227000  
1 1 1 3  12 20 o 153.2000 1.313000  151.1000 2.054000  155.4000 1.635000  -4.263000      2.625000  
1 1 1 3  12 21 o 75.01000 0.6656000 74.46000 1.049000  75.57000 0.8192000 -1.108000      1.331000  
1 1 1 3  12 22 o 77.67000 0.6850000 75.68000 1.067000  79.66000 0.8599000 -3.983000      1.370000  
1 1 1 3  12 23 o 96.68000 0.8811000 94.87000 1.315000  98.50000 1.173000  -3.625000      1.762000  
1 1 1 3  12 24 o 56.70000 0.5342000 55.79000 0.8422000 57.60000 0.6573000 -1.810000      1.068000  
1 1 1 3  12 25 o 93.40000 0.9292000 91.05000 1.551000  95.75000 1.023000  -4.698000      1.858000  
1 1 1 3  12 26 o 57.84000 0.6454000 56.63000 1.048000  59.05000 0.7537000 -2.423000      1.291000  
1 1 1 3  12 27 o 157.1000 1.598000  155.2000 2.590000  159.0000 1.872000  -3.856000      3.195000  
1 1 1 3  12 28 o 107.4000 0.9380000 106.6000 1.478000  108.2000 1.156000  -1.584000      1.876000  
1 1 1 3  12 29 o 107.0000 1.102000  105.1000 1.783000  108.9000 1.296000  -3.832000      2.204000  
1 1 1 3  12 30 o 122.9000 1.263000  122.3000 2.059000  123.5000 1.464000  -1.206000      2.527000  
1 1 1 3  12 31 o 141.7000 1.445000  138.7000 2.325000  144.8000 1.716000  -6.072000      2.890000  
1 1 1 3  12 32 o 18.31000 0.7924000 18.25000 1.107000  18.37000 1.134000  -0.1160000     1.585000  
1 1 1 3  12 33 o 99.79000 0.9836000 98.96000 1.380000  100.6000 1.402000  -1.658000      1.967000  
1 1 1 3  12 34 o 14.99000 0.9454000 13.54000 1.546000  16.45000 1.089000  -2.910000      1.891000  
1 1 1 3  12 35 o 135.6000 1.391000  133.7000 2.252000  137.4000 1.635000  -3.742000      2.783000  
1 1 1 3  12 36 o 40.71000 0.5981000 41.26000 0.9713000 40.17000 0.6981000 1.091000       1.196000  
1 1 1 3  12 37 o 62.55000 0.5917000 62.98000 0.9391000 62.13000 0.7202000 0.8441000      1.183000  
1 1 1 3  12 38 o 67.25000 0.6240000 67.23000 0.9862000 67.27000 0.7649000 -0.4330000E-01 1.248000  
1 1 1 3  12 39 f 86.33000 0.7703000 86.22000 1.217000  86.44000 0.9449000 -0.2254000     1.541000  
1 1 1 3  12 40 o 89.65000 0.7996000 89.54000 1.262000  89.75000 0.9816000 -0.2071000     1.599000  
1 1 1 3  12 41 o 36.47000 0.4783000 36.26000 0.7482000 36.67000 0.5960000 -0.4115000     0.9565000 
1 1 1 3  12 42 o 17.01000 0.7116000 17.54000 1.075000  16.48000 0.9327000 1.063000       1.423000  
1 1 1 3  12 43 o 45.29000 0.6017000 45.40000 0.9770000 45.17000 0.7025000 0.2319000      1.203000  
1 1 1 3  12 44 o 36.07000 0.4951000 36.29000 0.7753000 35.85000 0.6160000 0.4388000      0.9903000 
1 1 1 3  12 45 o 35.80000 0.5852000 36.32000 0.9440000 35.28000 0.6919000 1.035000       1.170000  
1 1 1 3  12 46 o 24.47000 0.6919000 25.96000 1.051000  22.99000 0.8996000 2.967000       1.384000  
1 1 1 3  12 47 o 69.07000 0.6527000 68.81000 1.026000  69.33000 0.8077000 -0.5203000     1.305000  
1 1 1 3  12 48 f 7.915000 1.561000  8.017000 2.316000  7.814000 2.093000  0.2037000      3.122000  
1 1 1 3  12 49 o 26.91000 0.5882000 26.90000 0.8942000 26.92000 0.7645000 -0.1427000E-01 1.176000  
1 1 1 3  12 50 o 18.72000 0.7843000 18.27000 1.215000  19.17000 0.9916000 -0.8953000     1.569000  
1 1 1 3  12 51 o 13.53000 1.131000  13.92000 1.551000  13.15000 1.646000  0.7718000      2.262000  
1 1 1 3  12 52 o 13.63000 1.183000  13.35000 1.683000  13.91000 1.664000  -0.5607000     2.367000  
1 1 1 3  12 53 o 20.76000 1.193000  20.59000 1.891000  20.93000 1.454000  -0.3439000     2.385000  
1 1 1 3  12 54 o 20.81000 2.148000  20.81000 2.148000  ?        ?         ?              ?         
1 1 1 3  12 55 o 10.07000 2.484000  9.600000 3.443000  10.53000 3.582000  -0.9317000     4.968000  
1 1 1 3  13 0  o 237.8000 2.788000  237.8000 2.788000  237.8000 2.788000  0.000000       0.000000  
1 1 1 3  13 1  o 132.8000 1.349000  131.0000 2.183000  134.6000 1.586000  -3.621000      2.698000  
1 1 1 3  13 2  o 341.1000 3.062000  346.5000 4.692000  335.7000 3.936000  10.80000       6.124000  
1 1 1 3  13 3  o 159.6000 1.371000  160.8000 2.180000  158.3000 1.663000  2.523000       2.742000  
1 1 1 3  13 4  o 267.7000 2.564000  271.5000 3.679000  264.0000 3.571000  7.520000       5.127000  
1 1 1 3  13 5  o 347.7000 3.738000  354.5000 5.885000  340.9000 4.610000  13.66000       7.475000  
1 1 1 3  13 6  o 98.31000 1.010000  97.56000 1.640000  99.05000 1.178000  -1.486000      2.019000  
1 1 1 3  13 7  o 53.39000 0.6051000 55.27000 1.010000  51.51000 0.6670000 3.756000       1.210000  
1 1 1 3  13 8  o 123.6000 1.683000  ?        ?         123.6000 1.683000  ?              ?         
1 1 1 3  13 9  o 342.1000 3.062000  338.1000 4.584000  346.1000 4.061000  -7.984000      6.124000  
1 1 1 3  13 10 o 350.6000 3.134000  345.5000 4.682000  355.6000 4.168000  -10.05000      6.268000  
1 1 1 3  13 11 o 102.6000 0.9295000 102.2000 1.401000  103.0000 1.222000  -0.8003000     1.859000  
1 1 1 3  13 12 o 157.6000 1.310000  158.6000 1.865000  156.5000 1.841000  2.137000       2.621000  
1 1 1 3  13 13 o 258.2000 2.472000  257.7000 3.489000  258.8000 3.503000  -1.069000      4.945000  
1 1 1 3  13 14 o 86.23000 1.031000  92.27000 1.562000  80.19000 1.347000  12.07000       2.063000  
1 1 1 3  13 15 o 102.2000 0.8875000 102.6000 1.410000  101.8000 1.078000  0.8218000      1.775000  
1 1 1 3  13 16 o 264.7000 2.273000  266.3000 3.607000  263.1000 2.765000  3.168000       4.545000  
1 1 1 3  13 17 o 25.70000 0.4426000 25.12000 0.6886000 26.28000 0.5564000 -1.157000      0.8853000 
1 1 1 3  13 18 o 214.3000 1.838000  214.5000 2.909000  214.0000 2.247000  0.5201000      3.676000  
1 1 1 3  13 19 o 39.79000 0.4989000 40.10000 0.8654000 39.49000 0.4967000 0.6085000      0.9978000 
1 1 1 3  13 20 o 128.8000 1.110000  128.0000 1.748000  129.5000 1.368000  -1.520000      2.219000  
1 1 1 3  13 21 o 80.62000 0.8465000 80.24000 1.384000  81.01000 0.9755000 -0.7642000     1.693000  
1 1 1 3  13 22 o 144.9000 1.245000  143.1000 1.953000  146.8000 1.546000  -3.699000      2.491000  
1 1 1 3  13 23 o 103.8000 0.8997000 102.3000 1.409000  105.4000 1.119000  -3.151000      1.799000  
1 1 1 3  13 24 o 165.9000 1.424000  164.5000 2.238000  167.2000 1.759000  -2.762000      2.847000  
1 1 1 3  13 25 o 15.68000 0.7898000 16.76000 1.318000  14.60000 0.8704000 2.165000       1.580000  
1 1 1 3  13 26 o 63.52000 0.9236000 ?        ?         63.52000 0.9236000 ?              ?         
1 1 1 3  13 27 o 215.0000 1.844000  213.1000 2.897000  217.0000 2.282000  -3.868000      3.688000  
1 1 1 3  13 28 o 121.1000 1.438000  ?        ?         121.1000 1.438000  ?              ?         
1 1 1 3  13 29 o 138.9000 1.198000  137.2000 1.878000  140.6000 1.486000  -3.311000      2.395000  
1 1 1 3  13 30 o 36.05000 0.4994000 36.47000 0.7644000 35.63000 0.6428000 0.8414000      0.9987000 
1 1 1 3  13 31 o 46.63000 0.5057000 46.95000 0.8036000 46.30000 0.6140000 0.6501000      1.011000  
1 1 1 3  13 32 o 122.3000 1.061000  121.3000 1.669000  123.2000 1.309000  -1.925000      2.121000  
1 1 1 3  13 33 o 125.2000 1.139000  124.7000 1.717000  125.7000 1.497000  -0.9702000     2.278000  
1 1 1 3  13 34 o 60.60000 0.6673000 60.57000 0.9427000 60.62000 0.9447000 -0.4990000E-01 1.335000  
1 1 1 3  13 35 o 46.26000 0.6443000 46.42000 0.9982000 46.11000 0.8149000 0.3077000      1.289000  
1 1 1 3  13 36 o 37.96000 0.5495000 38.66000 0.9297000 37.26000 0.5862000 1.407000       1.099000  
1 1 1 3  13 37 o 45.53000 0.5855000 45.96000 0.9521000 45.11000 0.6818000 0.8508000      1.171000  
1 1 1 3  13 38 o 74.43000 0.7104000 74.39000 1.071000  74.47000 0.9333000 -0.8152000E-01 1.421000  
1 1 1 3  13 39 o 29.69000 0.4903000 29.79000 0.7665000 29.59000 0.6114000 0.1993000      0.9805000 
1 1 1 3  13 40 o 19.10000 0.6356000 19.33000 0.9810000 18.86000 0.8084000 0.4762000      1.271000  
1 1 1 3  13 41 o 51.59000 0.5320000 50.74000 0.8331000 52.43000 0.6619000 -1.693000      1.064000  
1 1 1 3  13 42 o 21.94000 0.7142000 21.56000 1.172000  22.33000 0.8159000 -0.7768000     1.428000  
1 1 1 3  13 43 o 14.31000 0.8624000 14.09000 1.366000  14.52000 1.053000  -0.4327000     1.725000  
1 1 1 3  13 44 f 40.11000 0.5915000 40.71000 0.9670000 39.51000 0.6815000 1.205000       1.183000  
1 1 1 3  13 45 o 18.83000 0.6889000 19.21000 1.060000  18.44000 0.8805000 0.7677000      1.378000  
1 1 1 3  13 46 o 19.14000 0.6894000 18.58000 1.088000  19.70000 0.8462000 -1.128000      1.379000  
1 1 1 3  13 47 o 11.58000 1.103000  12.20000 1.591000  10.95000 1.530000  1.245000       2.207000  
1 1 1 3  13 48 o 14.23000 0.9356000 14.04000 1.427000  14.42000 1.210000  -0.3785000     1.871000  
1 1 1 3  13 49 o 29.83000 0.5547000 29.43000 0.8546000 30.24000 0.7075000 -0.8104000     1.109000  
1 1 1 3  13 50 o 15.26000 0.8998000 15.82000 1.315000  14.69000 1.229000  1.125000       1.800000  
1 1 1 3  13 51 o 37.35000 0.6550000 36.93000 0.8166000 37.77000 1.024000  -0.8465000     1.310000  
1 1 1 3  13 52 o 5.880000 1.776000  6.309000 2.584000  5.450000 2.438000  0.8586000      3.552000  
1 1 1 3  13 53 o 25.66000 1.243000  25.94000 1.680000  25.37000 1.833000  0.5742000      2.486000  
1 1 1 3  13 54 o 23.34000 1.389000  24.58000 1.832000  22.10000 2.087000  2.484000       2.777000  
1 1 1 3  14 0  o 110.9000 1.512000  110.9000 1.512000  110.9000 1.512000  0.000000       0.000000  
1 1 1 3  14 1  o 67.20000 0.8292000 67.39000 1.176000  67.01000 1.169000  0.3783000      1.658000  
1 1 1 3  14 2  o 167.5000 1.506000  170.6000 2.312000  164.5000 1.931000  6.086000       3.012000  
1 1 1 3  14 3  o 207.7000 1.862000  209.3000 2.835000  206.2000 2.416000  3.090000       3.725000  
1 1 1 3  14 4  o 146.3000 1.721000  ?        ?         146.3000 1.721000  ?              ?         
1 1 1 3  14 5  o 148.8000 1.514000  148.7000 2.471000  149.0000 1.751000  -0.2526000     3.028000  
1 1 1 3  14 6  f 135.8000 1.345000  137.1000 2.285000  134.4000 1.418000  2.724000       2.689000  
1 1 1 3  14 7  o 85.33000 1.444000  ?        ?         85.33000 1.444000  ?              ?         
1 1 1 3  14 8  o 190.5000 1.827000  191.7000 2.599000  189.3000 2.567000  2.385000       3.653000  
1 1 1 3  14 9  f 150.6000 1.537000  151.2000 2.517000  150.0000 1.765000  1.184000       3.074000  
1 1 1 3  14 10 o 224.5000 2.293000  227.9000 3.783000  221.1000 2.594000  6.754000       4.586000  
1 1 1 3  14 11 o 167.4000 1.795000  166.6000 2.769000  168.2000 2.284000  -1.642000      3.589000  
1 1 1 3  14 12 f 105.7000 1.089000  106.3000 1.787000  105.0000 1.245000  1.270000       2.178000  
1 1 1 3  14 13 o 97.18000 0.8818000 95.83000 1.318000  98.54000 1.172000  -2.709000      1.764000  
1 1 1 3  14 14 o 140.8000 1.270000  142.6000 1.940000  139.1000 1.640000  3.516000       2.540000  
1 1 1 3  14 15 o 95.51000 0.8322000 96.55000 1.327000  94.47000 1.004000  2.078000       1.664000  
1 1 1 3  14 16 o 56.18000 0.6524000 57.46000 1.042000  54.90000 0.7854000 2.563000       1.305000  
1 1 1 3  14 17 f 243.4000 2.089000  243.4000 3.302000  243.4000 2.560000  -0.2170000E-01 4.179000  
1 1 1 3  14 18 o 42.32000 0.5591000 42.08000 0.8798000 42.56000 0.6902000 -0.4827000     1.118000  
1 1 1 3  14 19 o 151.6000 1.309000  152.6000 2.081000  150.5000 1.588000  2.079000       2.617000  
1 1 1 3  14 20 o 83.90000 0.7362000 83.20000 1.160000  84.60000 0.9064000 -1.401000      1.472000  
1 1 1 3  14 21 f 206.0000 1.766000  204.3000 2.776000  207.8000 2.185000  -3.481000      3.533000  
1 1 1 3  14 22 f 201.2000 1.804000  198.7000 2.698000  203.8000 2.394000  -5.072000      3.607000  
1 1 1 3  14 23 o 116.0000 1.007000  115.8000 1.593000  116.2000 1.232000  -0.4016000     2.014000  
1 1 1 3  14 24 o 94.26000 1.027000  91.79000 1.563000  96.73000 1.332000  -4.949000      2.054000  
1 1 1 3  14 25 f 161.9000 1.646000  159.8000 2.666000  164.1000 1.931000  -4.246000      3.292000  
1 1 1 3  14 26 o 102.8000 0.8976000 101.6000 1.411000  103.9000 1.109000  -2.243000      1.795000  
1 1 1 3  14 27 o 41.99000 0.5634000 42.93000 0.9430000 41.05000 0.6168000 1.875000       1.127000  
1 1 1 3  14 28 o 54.39000 0.5380000 53.54000 0.8499000 55.23000 0.6598000 -1.685000      1.076000  
1 1 1 3  14 29 o 78.47000 0.7062000 78.19000 1.116000  78.74000 0.8662000 -0.5507000     1.412000  
1 1 1 3  14 30 o 42.46000 0.4867000 42.98000 0.7801000 41.93000 0.5824000 1.050000       0.9735000 
1 1 1 3  14 31 o 32.75000 0.4900000 33.13000 0.7901000 32.37000 0.5798000 0.7529000      0.9800000 
1 1 1 3  14 32 o 72.16000 0.6662000 72.00000 1.056000  72.31000 0.8120000 -0.3178000     1.332000  
1 1 1 3  14 33 o 78.06000 0.7119000 77.13000 1.121000  78.99000 0.8782000 -1.864000      1.424000  
1 1 1 3  14 34 o 15.20000 0.8609000 14.76000 1.308000  15.64000 1.120000  -0.8749000     1.722000  
1 1 1 3  14 35 o 82.14000 0.7708000 81.82000 1.161000  82.46000 1.015000  -0.6364000     1.542000  
1 1 1 3  14 36 o 40.43000 0.5263000 39.81000 0.7354000 41.05000 0.7531000 -1.241000      1.053000  
1 1 1 3  14 37 o 40.44000 0.4855000 40.44000 0.7403000 40.44000 0.6284000 0.4692000E-02  0.9710000 
1 1 1 3  14 38 f 81.15000 0.8362000 81.17000 1.413000  81.14000 0.8940000 0.2937000E-01  1.672000  
1 1 1 3  14 39 o 76.73000 0.8272000 76.90000 1.351000  76.56000 0.9550000 0.3384000      1.654000  
1 1 1 3  14 40 o 45.81000 0.5306000 46.40000 0.7965000 45.21000 0.7012000 1.199000       1.061000  
1 1 1 3  14 41 o 60.40000 0.6941000 60.36000 1.132000  60.44000 0.8030000 -0.8311000E-01 1.388000  
1 1 1 3  14 42 o 26.66000 0.5360000 26.47000 0.8378000 26.85000 0.6686000 -0.3794000     1.072000  
1 1 1 3  14 43 o 43.08000 0.6013000 43.52000 0.9747000 42.64000 0.7045000 0.8806000      1.203000  
1 1 1 3  14 44 o 4.734000 1.410000  5.787000 2.239000  3.681000 1.713000  2.106000       2.819000  
1 1 1 3  14 45 f 28.29000 0.5277000 27.98000 0.8217000 28.60000 0.6624000 -0.6209000     1.055000  
1 1 1 3  14 46 o 19.98000 0.6741000 19.97000 1.036000  19.99000 0.8624000 -0.2637000E-01 1.348000  
1 1 1 3  14 47 o 33.53000 0.5280000 33.70000 0.8114000 33.36000 0.6759000 0.3369000      1.056000  
1 1 1 3  14 48 o 11.30000 1.244000  10.55000 2.009000  12.05000 1.468000  -1.495000      2.488000  
1 1 1 3  14 49 o 5.519000 1.594000  5.373000 2.241000  5.664000 2.268000  -0.2912000     3.188000  
1 1 1 3  14 50 o 14.85000 1.302000  15.95000 1.634000  13.74000 2.026000  2.207000       2.603000  
1 1 1 3  14 51 o 24.38000 0.8854000 24.20000 1.234000  24.55000 1.270000  -0.3433000     1.771000  
1 1 1 3  14 52 f 29.59000 1.153000  28.59000 1.623000  30.58000 1.637000  -1.989000      2.305000  
1 1 1 3  14 53 o 18.48000 1.576000  18.79000 2.108000  18.17000 2.342000  0.6105000      3.151000  
1 1 1 3  15 0  o 87.99000 1.216000  87.99000 1.216000  87.99000 1.216000  -0.000000      0.000000  
1 1 1 3  15 1  o 139.9000 1.164000  140.3000 1.651000  139.5000 1.641000  0.7591000      2.328000  
1 1 1 3  15 2  o 162.5000 1.667000  166.1000 2.762000  159.0000 1.869000  7.066000       3.335000  
1 1 1 3  15 3  o 250.2000 2.547000  251.3000 4.174000  249.0000 2.919000  2.253000       5.094000  
1 1 1 3  15 4  o 317.2000 3.241000  322.7000 5.353000  311.6000 3.654000  11.08000       6.482000  
1 1 1 3  15 5  o 197.9000 1.959000  201.9000 3.348000  193.9000 2.034000  8.016000       3.918000  
1 1 1 3  15 6  o 134.9000 1.591000  129.5000 2.164000  140.3000 2.333000  -10.79000      3.182000  
1 1 1 3  15 7  o 210.3000 2.131000  208.0000 3.453000  212.6000 2.496000  -4.643000      4.261000  
1 1 1 3  15 8  o 162.5000 1.743000  161.4000 2.686000  163.5000 2.222000  -2.089000      3.486000  
1 1 1 3  15 9  o 111.2000 1.148000  113.4000 1.898000  109.1000 1.293000  4.305000       2.297000  
1 1 1 3  15 10 o 273.7000 2.453000  274.1000 3.715000  273.3000 3.204000  0.8428000      4.906000  
1 1 1 3  15 11 o 79.18000 0.8711000 78.90000 1.352000  79.46000 1.099000  -0.5604000     1.742000  
1 1 1 3  15 12 o 214.4000 1.838000  214.0000 2.901000  214.8000 2.258000  -0.7458000     3.676000  
1 1 1 3  15 13 o 161.5000 1.383000  158.9000 2.161000  164.0000 1.726000  -5.075000      2.766000  
1 1 1 3  15 14 o 123.3000 1.061000  121.8000 1.662000  124.9000 1.319000  -3.193000      2.122000  
1 1 1 3  15 15 o 150.9000 1.624000  151.7000 2.526000  150.2000 2.042000  1.456000       3.249000  
1 1 1 3  15 16 o 9.254000 1.242000  8.259000 2.205000  10.25000 1.144000  -1.991000      2.485000  
1 1 1 3  15 17 o 41.94000 0.4485000 43.06000 0.7001000 40.83000 0.5607000 2.233000       0.8970000 
1 1 1 3  15 18 o 95.77000 0.9342000 94.74000 1.306000  96.80000 1.336000  -2.056000      1.868000  
1 1 1 3  15 19 o 70.53000 0.6603000 69.44000 0.9863000 71.62000 0.8782000 -2.187000      1.321000  
1 1 1 3  15 20 o 43.60000 0.5095000 44.51000 0.7259000 42.68000 0.7151000 1.826000       1.019000  
1 1 1 3  15 21 o 142.8000 1.377000  142.2000 1.938000  143.5000 1.957000  -1.331000      2.755000  
1 1 1 3  15 22 o 17.20000 0.5657000 17.80000 0.9870000 16.60000 0.5531000 1.197000       1.131000  
1 1 1 3  15 23 o 219.9000 2.239000  218.4000 3.639000  221.4000 2.610000  -2.947000      4.478000  
1 1 1 3  15 24 o 74.46000 0.7938000 73.73000 1.298000  75.19000 0.9143000 -1.455000      1.588000  
1 1 1 3  15 25 o 116.6000 1.011000  115.9000 1.595000  117.3000 1.244000  -1.378000      2.022000  
1 1 1 3  15 26 o 89.13000 0.9318000 89.03000 1.526000  89.22000 1.070000  -0.1948000     1.864000  
1 1 1 3  15 27 o 128.0000 1.107000  126.3000 1.736000  129.7000 1.374000  -3.410000      2.214000  
1 1 1 3  15 28 o 36.34000 0.4674000 36.07000 0.7605000 36.61000 0.5434000 -0.5457000     0.9347000 
1 1 1 3  15 29 o 134.2000 1.160000  133.2000 1.825000  135.2000 1.432000  -2.054000      2.319000  
1 1 1 3  15 30 o 9.725000 1.254000  8.902000 2.182000  10.55000 1.238000  -1.646000      2.508000  
1 1 1 3  15 31 o 22.99000 0.7498000 22.44000 1.274000  23.53000 0.7911000 -1.086000      1.500000  
1 1 1 3  15 32 o 69.67000 0.6485000 69.92000 1.030000  69.42000 0.7885000 0.4940000      1.297000  
1 1 1 3  15 33 o 22.81000 0.6738000 23.06000 1.157000  22.57000 0.6917000 0.4947000      1.348000  
1 1 1 3  15 34 o 44.75000 0.5132000 44.11000 0.7722000 45.39000 0.6763000 -1.281000      1.026000  
1 1 1 3  15 35 o 55.77000 0.5409000 55.41000 0.8533000 56.13000 0.6648000 -0.7166000     1.082000  
1 1 1 3  15 36 o 11.33000 1.074000  10.34000 1.728000  12.33000 1.275000  -1.986000      2.148000  
1 1 1 3  15 37 o 52.05000 0.5866000 50.42000 0.8150000 53.68000 0.8439000 -3.262000      1.173000  
1 1 1 3  15 38 o 51.83000 0.5449000 51.90000 0.8304000 51.75000 0.7058000 0.1501000      1.090000  
1 1 1 3  15 39 o 64.07000 0.6312000 63.26000 0.9502000 64.89000 0.8311000 -1.639000      1.262000  
1 1 1 3  15 40 o 32.22000 0.7527000 33.09000 1.347000  31.35000 0.6726000 1.748000       1.505000  
1 1 1 3  15 41 o 19.21000 0.8020000 18.72000 1.317000  19.70000 0.9148000 -0.9880000     1.604000  
1 1 1 3  15 42 o 32.13000 0.6441000 31.74000 0.9772000 32.53000 0.8392000 -0.7891000     1.288000  
1 1 1 3  15 43 o 62.04000 0.6007000 61.85000 0.9454000 62.22000 0.7414000 -0.3643000     1.201000  
1 1 1 3  15 44 f 33.51000 0.5079000 33.04000 0.7896000 33.98000 0.6391000 -0.9426000     1.016000  
1 1 1 3  15 45 o 29.68000 0.5566000 29.45000 0.8175000 29.91000 0.7557000 -0.4567000     1.113000  
1 1 1 3  15 46 o 7.536000 1.623000  6.973000 2.349000  8.098000 2.241000  -1.125000      3.247000  
1 1 1 3  15 47 o 33.85000 0.5692000 33.42000 0.8342000 34.28000 0.7747000 -0.8632000     1.138000  
1 1 1 3  15 48 o 5.899000 1.704000  4.367000 2.069000  7.431000 2.708000  -3.065000      3.408000  
1 1 1 3  15 49 o 16.29000 1.189000  15.70000 1.685000  16.88000 1.678000  -1.178000      2.378000  
1 1 1 3  15 50 o 11.44000 1.679000  9.281000 2.637000  13.60000 2.078000  -4.320000      3.357000  
1 1 1 3  15 51 o 27.32000 1.141000  26.83000 1.605000  27.80000 1.623000  -0.9632000     2.282000  
1 1 1 3  15 52 o 6.074000 1.959000  5.892000 2.704000  6.257000 2.834000  -0.3648000     3.917000  
1 1 1 3  16 0  o 196.3000 2.307000  196.3000 2.307000  196.3000 2.307000  0.000000       0.000000  
1 1 1 3  16 1  o 74.98000 0.7376000 75.31000 1.048000  74.65000 1.038000  0.6660000      1.475000  
1 1 1 3  16 2  o 69.76000 0.7322000 69.42000 1.192000  70.11000 0.8507000 -0.6909000     1.464000  
1 1 1 3  16 3  o 64.18000 0.6614000 64.59000 1.122000  63.76000 0.7011000 0.8284000      1.323000  
1 1 1 3  16 4  o 40.89000 0.6626000 ?        ?         40.89000 0.6626000 ?              ?         
1 1 1 3  16 5  o 140.8000 2.030000  140.3000 3.307000  141.3000 2.356000  -1.070000      4.060000  
1 1 1 3  16 6  o 20.89000 0.6032000 18.81000 0.9730000 22.98000 0.7131000 -4.167000      1.206000  
1 1 1 3  16 7  o 153.3000 1.521000  156.0000 2.598000  150.5000 1.583000  5.534000       3.042000  
1 1 1 3  16 8  o 323.7000 2.906000  326.7000 4.432000  320.6000 3.761000  6.066000       5.812000  
1 1 1 3  16 9  o 158.9000 1.712000  161.6000 2.689000  156.3000 2.121000  5.306000       3.425000  
1 1 1 3  16 10 o 115.4000 1.185000  115.8000 1.939000  115.0000 1.362000  0.8165000      2.370000  
1 1 1 3  16 11 o 53.72000 0.6366000 53.99000 0.9954000 53.44000 0.7939000 0.5572000      1.273000  
1 1 1 3  16 12 o 227.4000 1.948000  226.3000 3.069000  228.6000 2.399000  -2.269000      3.895000  
1 1 1 3  16 13 o 201.8000 1.730000  200.2000 2.720000  203.3000 2.140000  -3.092000      3.461000  
1 1 1 3  16 14 o 70.17000 0.6235000 70.12000 0.9855000 70.22000 0.7639000 -0.1013000     1.247000  
1 1 1 3  16 15 f 279.9000 2.856000  280.5000 4.673000  279.3000 3.283000  1.209000       5.711000  
1 1 1 3  16 16 o 119.6000 1.233000  121.2000 2.031000  118.1000 1.398000  3.091000       2.466000  
1 1 1 3  16 17 o 63.82000 0.6943000 64.47000 1.149000  63.17000 0.7801000 1.293000       1.389000  
1 1 1 3  16 18 o 53.15000 0.6462000 53.36000 1.011000  52.93000 0.8047000 0.4294000      1.292000  
1 1 1 3  16 19 o 89.10000 0.9810000 88.52000 1.515000  89.68000 1.247000  -1.156000      1.962000  
1 1 1 3  16 20 o 70.93000 0.8045000 70.25000 1.242000  71.60000 1.023000  -1.353000      1.609000  
1 1 1 3  16 21 o 73.03000 0.8302000 73.41000 1.295000  72.65000 1.040000  0.7585000      1.660000  
1 1 1 3  16 22 f 69.99000 1.231000  ?        ?         69.99000 1.231000  ?              ?         
1 1 1 3  16 23 o 110.1000 1.311000  109.2000 1.839000  111.0000 1.868000  -1.784000      2.621000  
1 1 1 3  16 24 o 53.64000 0.5895000 53.67000 0.8372000 53.61000 0.8302000 0.6354000E-01  1.179000  
1 1 1 3  16 25 f 159.7000 1.888000  157.4000 2.635000  162.0000 2.705000  -4.529000      3.776000  
1 1 1 3  16 26 o 100.3000 0.8767000 99.50000 1.380000  101.1000 1.081000  -1.626000      1.753000  
1 1 1 3  16 27 o 78.83000 0.8425000 79.22000 1.387000  78.45000 0.9571000 0.7670000      1.685000  
1 1 1 3  16 28 o 29.19000 0.4689000 28.89000 0.7887000 29.48000 0.5075000 -0.5905000     0.9379000 
1 1 1 3  16 29 o 55.33000 0.6339000 55.66000 1.090000  55.00000 0.6483000 0.6559000      1.268000  
1 1 1 3  16 30 o 61.37000 0.5880000 60.73000 0.9344000 62.01000 0.7140000 -1.277000      1.176000  
1 1 1 3  16 31 o 86.48000 0.7720000 86.48000 1.224000  86.49000 0.9408000 -0.1040000E-01 1.544000  
1 1 1 3  16 32 o 31.46000 0.4746000 30.98000 0.7742000 31.93000 0.5493000 -0.9509000     0.9493000 
1 1 1 3  16 33 o 81.72000 0.7282000 80.70000 1.144000  82.75000 0.9015000 -2.047000      1.456000  
1 1 1 3  16 34 o 85.68000 0.7601000 84.63000 1.194000  86.72000 0.9413000 -2.093000      1.520000  
1 1 1 3  16 35 o 68.21000 0.6253000 67.49000 0.9841000 68.93000 0.7719000 -1.439000      1.251000  
1 1 1 3  16 36 o 18.38000 0.6119000 18.24000 0.9891000 18.52000 0.7205000 -0.2748000     1.224000  
1 1 1 3  16 37 o 11.09000 0.9746000 12.03000 1.473000  10.16000 1.276000  1.871000       1.949000  
1 1 1 3  16 38 o 40.17000 0.5118000 39.67000 0.7678000 40.66000 0.6771000 -0.9914000     1.024000  
1 1 1 3  16 39 o 22.69000 0.7150000 22.81000 1.101000  22.57000 0.9125000 0.2485000      1.430000  
1 1 1 3  16 40 o 8.208000 1.417000  7.801000 2.248000  8.616000 1.726000  -0.8155000     2.834000  
1 1 1 3  16 41 f 52.03000 0.6661000 51.27000 1.045000  52.80000 0.8259000 -1.531000      1.332000  
1 1 1 3  16 42 o 45.44000 0.5830000 45.07000 0.9825000 45.81000 0.6278000 -0.7390000     1.166000  
1 1 1 3  16 43 o 15.41000 0.9638000 15.62000 1.527000  15.20000 1.176000  0.4142000      1.928000  
1 1 1 3  16 44 o 9.581000 1.397000  8.255000 2.222000  10.91000 1.695000  -2.652000      2.795000  
1 1 1 3  16 45 o 20.71000 0.7067000 20.18000 1.050000  21.23000 0.9457000 -1.046000      1.413000  
1 1 1 3  16 46 o 22.69000 0.8057000 21.96000 1.029000  23.42000 1.240000  -1.466000      1.611000  
1 1 1 3  16 47 f 8.246000 1.792000  10.04000 2.460000  6.453000 2.607000  3.586000       3.585000  
1 1 1 3  16 48 o 15.34000 1.238000  15.87000 1.633000  14.81000 1.862000  1.061000       2.477000  
1 1 1 3  16 49 o 19.77000 1.001000  18.29000 1.478000  21.26000 1.351000  -2.970000      2.002000  
1 1 1 3  16 50 o 9.573000 2.135000  10.03000 3.267000  9.113000 2.749000  0.9191000      4.270000  
1 1 1 3  16 51 o 22.48000 1.354000  22.75000 1.846000  22.21000 1.982000  0.5434000      2.708000  
1 1 1 3  17 0  o 34.71000 0.6113000 34.71000 0.6113000 34.71000 0.6113000 0.000000       0.000000  
1 1 1 3  17 1  o 90.25000 0.9322000 90.25000 1.521000  90.25000 1.078000  0.2426000E-02  1.864000  
1 1 1 3  17 2  o 190.3000 2.584000  190.0000 4.474000  190.7000 2.587000  -0.6630000     5.168000  
1 1 1 3  17 3  o 127.4000 1.371000  127.0000 2.118000  127.9000 1.741000  -0.8648000     2.742000  
1 1 1 3  17 4  f 28.30000 0.4602000 27.36000 0.7400000 29.23000 0.5473000 -1.871000      0.9204000 
1 1 1 3  17 5  o 161.4000 1.387000  162.1000 2.200000  160.7000 1.691000  1.361000       2.775000  
1 1 1 3  17 6  o 159.1000 1.431000  161.6000 2.193000  156.5000 1.840000  5.131000       2.862000  
1 1 1 3  17 7  o 197.5000 1.772000  198.0000 2.684000  197.0000 2.315000  0.9428000      3.544000  
1 1 1 3  17 8  o 52.94000 0.4941000 52.23000 0.7752000 53.65000 0.6128000 -1.418000      0.9882000 
1 1 1 3  17 9  o 53.28000 0.4964000 52.69000 0.7814000 53.87000 0.6125000 -1.178000      0.9929000 
1 1 1 3  17 10 o 105.4000 0.9119000 104.7000 1.435000  106.1000 1.125000  -1.333000      1.824000  
1 1 1 3  17 11 o 19.66000 0.4986000 17.95000 0.8201000 21.37000 0.5672000 -3.416000      0.9972000 
1 1 1 3  17 12 o 200.9000 2.047000  200.0000 3.335000  201.9000 2.375000  -1.878000      4.094000  
1 1 1 3  17 13 o 165.1000 1.618000  162.3000 2.709000  167.8000 1.768000  -5.507000      3.235000  
1 1 1 3  17 14 o 127.1000 1.094000  124.7000 1.705000  129.4000 1.371000  -4.634000      2.188000  
1 1 1 3  17 15 f 134.2000 1.376000  135.0000 2.257000  133.5000 1.576000  1.510000       2.753000  
1 1 1 3  17 16 o 115.9000 1.258000  116.7000 1.960000  115.0000 1.578000  1.641000       2.516000  
1 1 1 3  17 17 o 108.1000 1.293000  108.0000 1.822000  108.3000 1.833000  -0.3520000     2.585000  
1 1 1 3  17 18 o 77.26000 0.9564000 78.39000 1.365000  76.12000 1.340000  2.272000       1.913000  
1 1 1 3  17 19 o 56.28000 0.7702000 56.55000 1.083000  56.01000 1.096000  0.5382000      1.540000  
1 1 1 3  17 20 o 68.05000 0.8796000 66.07000 1.210000  70.03000 1.276000  -3.964000      1.759000  
1 1 1 3  17 21 o 80.92000 1.423000  79.31000 1.967000  82.54000 2.056000  -3.226000      2.845000  
1 1 1 3  17 22 o 137.4000 2.315000  134.7000 3.206000  140.2000 3.340000  -5.439000      4.630000  
1 1 1 3  17 23 o 160.4000 2.202000  161.0000 3.818000  159.9000 2.194000  1.089000       4.403000  
1 1 1 3  17 24 o 146.8000 2.138000  147.6000 3.505000  145.9000 2.448000  1.684000       4.275000  
1 1 1 3  17 25 o 116.5000 1.268000  115.8000 1.956000  117.1000 1.614000  -1.302000      2.536000  
1 1 1 3  17 26 o 56.56000 0.7511000 58.40000 1.110000  54.72000 1.013000  3.675000       1.502000  
1 1 1 3  17 27 o 133.9000 1.300000  134.6000 1.851000  133.2000 1.826000  1.413000       2.601000  
1 1 1 3  17 28 o 63.02000 0.6700000 64.31000 0.9654000 61.73000 0.9293000 2.582000       1.340000  
1 1 1 3  17 29 o 83.85000 0.9441000 82.79000 1.456000  84.90000 1.202000  -2.112000      1.888000  
1 1 1 3  17 30 o 26.84000 0.5985000 27.09000 1.089000  26.60000 0.4970000 0.4861000      1.197000  
1 1 1 3  17 31 o 51.46000 0.5110000 50.91000 0.8176000 52.01000 0.6134000 -1.096000      1.022000  
1 1 1 3  17 32 o 42.98000 0.4648000 42.66000 0.7500000 43.30000 0.5491000 -0.6397000     0.9295000 
1 1 1 3  17 33 o 35.17000 0.4420000 34.73000 0.7154000 35.60000 0.5194000 -0.8716000     0.8841000 
1 1 1 3  17 34 o 20.26000 0.5513000 19.65000 0.9303000 20.87000 0.5918000 -1.217000      1.103000  
1 1 1 3  17 35 o 11.46000 0.8971000 11.30000 1.508000  11.62000 0.9725000 -0.3130000     1.794000  
1 1 1 3  17 36 o 25.14000 0.4903000 24.41000 0.8071000 25.87000 0.5570000 -1.461000      0.9807000 
1 1 1 3  17 37 o 35.44000 0.4688000 35.02000 0.7539000 35.86000 0.5573000 -0.8450000     0.9376000 
1 1 1 3  17 38 o 21.82000 0.6556000 22.45000 1.099000  21.18000 0.7156000 1.271000       1.311000  
1 1 1 3  17 39 o 23.80000 0.5486000 23.34000 0.8963000 24.25000 0.6328000 -0.9027000     1.097000  
1 1 1 3  17 40 o 30.08000 0.6369000 29.35000 1.003000  30.80000 0.7853000 -1.443000      1.274000  
1 1 1 3  17 41 o 15.12000 0.8616000 14.89000 1.317000  15.35000 1.111000  -0.4603000     1.723000  
1 1 1 3  17 42 o 27.03000 0.5870000 26.81000 0.8455000 27.25000 0.8144000 -0.4431000     1.174000  
1 1 1 3  17 43 o 24.85000 0.6254000 24.32000 0.9229000 25.37000 0.8441000 -1.049000      1.251000  
1 1 1 3  17 44 o 28.03000 0.7524000 27.94000 1.033000  28.12000 1.094000  -0.1828000     1.505000  
1 1 1 3  17 45 o 13.75000 1.400000  14.64000 1.756000  12.87000 2.180000  1.766000       2.799000  
1 1 1 3  17 46 o 33.62000 0.7216000 34.08000 0.9916000 33.16000 1.049000  0.9156000      1.443000  
1 1 1 3  17 47 f 15.90000 1.223000  17.45000 1.504000  14.36000 1.930000  3.091000       2.446000  
1 1 1 3  17 48 o 40.11000 0.7247000 39.74000 1.006000  40.47000 1.043000  -0.7331000     1.449000  
1 1 1 3  17 49 o 27.31000 0.8153000 26.18000 1.157000  28.45000 1.149000  -2.266000      1.631000  
1 1 1 3  17 50 f 21.31000 1.399000  19.42000 2.103000  23.20000 1.844000  -3.775000      2.797000  
1 1 1 3  18 1  o 44.93000 0.5930000 43.25000 0.8238000 46.61000 0.8531000 -3.361000      1.186000  
1 1 1 3  18 2  o 89.15000 0.9290000 91.43000 1.541000  86.87000 1.039000  4.553000       1.858000  
1 1 1 3  18 3  o 121.4000 1.247000  123.1000 2.055000  119.7000 1.412000  3.371000       2.493000  
1 1 1 3  18 4  o 137.6000 1.188000  139.7000 1.900000  135.4000 1.427000  4.244000       2.377000  
1 1 1 3  18 5  o 161.6000 1.453000  162.7000 2.209000  160.5000 1.888000  2.220000       2.906000  
1 1 1 3  18 6  o 102.8000 0.8944000 104.3000 1.431000  101.3000 1.074000  3.033000       1.789000  
1 1 1 3  18 7  o 53.04000 0.4972000 53.56000 0.7924000 52.53000 0.6008000 1.035000       0.9944000 
1 1 1 3  18 8  o 101.3000 0.8791000 101.5000 1.393000  101.1000 1.073000  0.3647000      1.758000  
1 1 1 3  18 9  f 194.5000 1.671000  195.3000 2.651000  193.7000 2.034000  1.655000       3.341000  
1 1 1 3  18 10 o 105.9000 0.9187000 106.2000 1.457000  105.7000 1.120000  0.4344000      1.837000  
1 1 1 3  18 11 o 99.05000 0.8606000 99.19000 1.363000  98.91000 1.050000  0.2808000      1.721000  
1 1 1 3  18 12 o 31.90000 0.3914000 32.28000 0.6331000 31.53000 0.4606000 0.7531000      0.7829000 
1 1 1 3  18 13 o 68.07000 0.6106000 68.65000 0.9731000 67.49000 0.7378000 1.164000       1.221000  
1 1 1 3  18 14 o 100.3000 0.9161000 100.8000 1.392000  99.84000 1.192000  0.9803000      1.832000  
1 1 1 3  18 15 o 64.45000 0.9335000 64.66000 1.631000  64.25000 0.9092000 0.4075000      1.867000  
1 1 1 3  18 16 o 42.99000 0.7775000 42.73000 1.305000  43.24000 0.8454000 -0.5088000     1.555000  
1 1 1 3  18 17 o 114.5000 1.256000  116.6000 1.965000  112.3000 1.564000  4.236000       2.511000  
1 1 1 3  18 18 o 87.59000 1.073000  89.09000 1.537000  86.08000 1.499000  3.011000       2.147000  
1 1 1 3  18 19 o 115.2000 1.377000  115.8000 1.954000  114.7000 1.941000  1.080000       2.754000  
1 1 1 3  18 20 o 137.7000 2.317000  136.9000 3.252000  138.6000 3.300000  -1.690000      4.633000  
1 1 1 3  18 21 o 73.16000 1.128000  72.81000 1.833000  73.51000 1.317000  -0.6931000     2.257000  
1 1 1 3  18 22 o 37.07000 0.9584000 37.21000 1.317000  36.93000 1.393000  0.2740000      1.917000  
1 1 1 3  18 23 o 28.30000 1.034000  28.60000 1.387000  28.00000 1.534000  0.5999000      2.068000  
1 1 1 3  18 24 o 100.0000 1.207000  100.3000 1.708000  99.81000 1.707000  0.4558000      2.415000  
1 1 1 3  18 25 o 148.9000 1.766000  149.1000 2.499000  148.6000 2.497000  0.4660000      3.533000  
1 1 1 3  18 26 o 134.9000 1.608000  135.8000 2.287000  134.0000 2.261000  1.876000       3.216000  
1 1 1 3  18 27 o 81.63000 1.024000  81.75000 1.444000  81.51000 1.451000  0.2416000      2.047000  
1 1 1 3  18 28 o 106.1000 1.172000  107.4000 1.831000  104.8000 1.464000  2.509000       2.345000  
1 1 1 3  18 29 o 79.71000 0.8995000 78.00000 1.376000  81.42000 1.159000  -3.411000      1.799000  
1 1 1 3  18 30 o 8.354000 1.822000  8.404000 2.513000  8.305000 2.640000  0.9908000E-01  3.645000  
1 1 1 3  18 31 o 42.61000 0.5924000 43.08000 0.9376000 42.15000 0.7244000 0.9344000      1.185000  
1 1 1 3  18 32 o 29.95000 0.4877000 29.22000 0.7155000 30.68000 0.6630000 -1.457000      0.9755000 
1 1 1 3  18 33 o 47.16000 0.5013000 46.67000 0.7682000 47.65000 0.6442000 -0.9859000     1.003000  
1 1 1 3  18 34 o 23.55000 0.6896000 22.92000 0.8348000 24.18000 1.098000  -1.259000      1.379000  
1 1 1 3  18 35 o 22.41000 0.4936000 22.28000 0.8427000 22.54000 0.5142000 -0.2687000     0.9872000 
1 1 1 3  18 36 o 12.62000 0.9270000 13.31000 1.611000  11.93000 0.9171000 1.381000       1.854000  
1 1 1 3  18 37 o 39.20000 0.5713000 39.40000 0.9096000 39.00000 0.6915000 0.4044000      1.143000  
1 1 1 3  18 38 o 20.89000 0.5692000 20.28000 0.9685000 21.49000 0.5982000 -1.205000      1.138000  
1 1 1 3  18 39 o 29.53000 0.6024000 ?        ?         29.53000 0.6024000 ?              ?         
1 1 1 3  18 40 o 26.02000 0.5236000 25.48000 0.8528000 26.55000 0.6079000 -1.074000      1.047000  
1 1 1 3  18 41 o 36.99000 0.4926000 36.86000 0.7893000 37.12000 0.5896000 -0.2598000     0.9852000 
1 1 1 3  18 42 o 36.38000 0.5665000 37.03000 0.9622000 35.72000 0.5982000 1.317000       1.133000  
1 1 1 3  18 43 o 50.12000 0.7389000 49.53000 1.025000  50.71000 1.064000  -1.179000      1.478000  
1 1 1 3  18 44 f 37.60000 0.7182000 37.08000 0.9957000 38.13000 1.035000  -1.046000      1.436000  
1 1 1 3  18 45 o 6.693000 1.842000  7.141000 2.623000  6.245000 2.587000  0.8960000      3.684000  
1 1 1 3  18 46 o 11.12000 1.702000  11.62000 2.256000  10.62000 2.550000  1.001000       3.405000  
1 1 1 3  18 47 o 28.59000 0.7876000 28.05000 1.095000  29.14000 1.132000  -1.085000      1.575000  
1 1 1 3  18 48 o 39.94000 0.8992000 39.85000 1.462000  40.04000 1.047000  -0.1887000     1.798000  
1 1 1 3  18 49 o 9.491000 2.177000  7.319000 3.017000  11.66000 3.140000  -4.344000      4.354000  
1 1 1 3  19 0  o 120.4000 1.646000  120.4000 1.646000  120.4000 1.646000  0.000000       0.000000  
1 1 1 3  19 1  o 40.18000 0.8592000 40.18000 0.8592000 ?        ?         ?              ?         
1 1 1 3  19 2  o 150.5000 1.772000  151.9000 2.529000  149.1000 2.482000  2.851000       3.544000  
1 1 1 3  19 3  o 32.66000 0.4664000 33.59000 0.7641000 31.74000 0.5349000 1.856000       0.9327000 
1 1 1 3  19 4  o 98.55000 0.8951000 99.19000 1.361000  97.90000 1.163000  1.292000       1.790000  
1 1 1 3  19 5  o 60.69000 0.5514000 60.72000 0.8711000 60.67000 0.6765000 0.4675000E-01  1.103000  
1 1 1 3  19 6  o 146.4000 1.260000  147.4000 2.003000  145.3000 1.530000  2.104000       2.521000  
1 1 1 3  19 7  o 32.14000 0.4031000 31.85000 0.6386000 32.43000 0.4920000 -0.5790000     0.8062000 
1 1 1 3  19 8  o 133.7000 1.153000  134.6000 1.833000  132.7000 1.399000  1.865000       2.306000  
1 1 1 3  19 9  o 89.83000 0.7868000 90.78000 1.255000  88.87000 0.9497000 1.903000       1.574000  
1 1 1 3  19 10 o 17.71000 0.5454000 17.18000 0.9112000 18.25000 0.5997000 -1.063000      1.091000  
1 1 1 3  19 11 o 186.1000 1.598000  186.2000 2.529000  186.1000 1.955000  0.1356000      3.196000  
1 1 1 3  19 12 o 96.55000 0.8395000 95.65000 1.320000  97.44000 1.037000  -1.788000      1.679000  
1 1 1 3  19 13 o 50.71000 0.4909000 51.46000 0.7872000 49.96000 0.5866000 1.505000       0.9817000 
1 1 1 3  19 14 o 116.4000 1.060000  116.9000 1.613000  115.8000 1.375000  1.123000       2.119000  
1 1 1 3  19 15 o 61.11000 0.6816000 60.23000 1.115000  61.98000 0.7848000 -1.746000      1.363000  
1 1 1 3  19 16 o 24.94000 0.7745000 25.90000 1.018000  23.98000 1.167000  1.920000       1.549000  
1 1 1 3  19 17 o 40.85000 0.6782000 40.99000 0.9332000 40.71000 0.9844000 0.2827000      1.356000  
1 1 1 3  19 18 o 130.0000 2.190000  128.4000 3.055000  131.6000 3.140000  -3.239000      4.381000  
1 1 1 3  19 19 o 74.70000 1.321000  74.55000 1.853000  74.84000 1.882000  -0.2983000     2.641000  
1 1 1 3  19 20 o 125.9000 1.500000  125.2000 2.108000  126.6000 2.135000  -1.428000      3.000000  
1 1 1 3  19 21 o 190.8000 3.201000  192.0000 4.555000  189.6000 4.497000  2.416000       6.401000  
1 1 1 3  19 22 o 154.0000 2.585000  156.5000 3.712000  151.5000 3.597000  5.004000       5.169000  
1 1 1 3  19 23 o 41.08000 0.6952000 41.51000 0.9693000 40.66000 0.9968000 0.8460000      1.390000  
1 1 1 3  19 24 o 44.24000 0.7139000 43.53000 0.9931000 44.96000 1.026000  -1.433000      1.428000  
1 1 1 3  19 25 o 49.18000 0.7525000 50.39000 1.058000  47.98000 1.070000  2.411000       1.505000  
1 1 1 3  19 26 o 53.21000 0.7680000 54.20000 1.081000  52.22000 1.091000  1.984000       1.536000  
1 1 1 3  19 27 o 36.73000 0.7086000 37.67000 0.9642000 35.79000 1.039000  1.876000       1.417000  
1 1 1 3  19 28 o 77.19000 0.9693000 77.23000 1.365000  77.16000 1.377000  0.6734000E-01  1.939000  
1 1 1 3  19 29 o 49.45000 0.7152000 49.42000 1.001000  49.48000 1.022000  -0.5543000E-01 1.430000  
1 1 1 3  19 30 o 60.96000 0.8027000 60.74000 1.125000  61.17000 1.145000  -0.4303000     1.605000  
1 1 1 3  19 31 o 54.30000 0.7449000 54.00000 1.040000  54.60000 1.067000  -0.6028000     1.490000  
1 1 1 3  19 32 o 30.14000 0.6736000 29.80000 0.9278000 30.48000 0.9768000 -0.6881000     1.347000  
1 1 1 3  19 33 o 52.61000 0.7339000 52.88000 1.031000  52.34000 1.045000  0.5450000      1.468000  
1 1 1 3  19 34 o 81.70000 1.012000  82.09000 1.433000  81.31000 1.429000  0.7768000      2.024000  
1 1 1 3  19 35 o 7.638000 1.990000  9.557000 3.021000  5.719000 2.590000  3.838000       3.980000  
1 1 1 3  19 36 o 77.74000 1.388000  79.25000 1.984000  76.24000 1.941000  3.011000       2.775000  
1 1 1 3  19 37 o 36.80000 0.6106000 36.95000 0.7094000 36.65000 0.9939000 0.3069000      1.221000  
1 1 1 3  19 38 o 21.77000 0.7411000 20.21000 1.141000  23.33000 0.9462000 -3.122000      1.482000  
1 1 1 3  19 39 o 10.01000 1.148000  9.433000 2.022000  10.59000 1.087000  -1.155000      2.296000  
1 1 1 3  19 40 o 34.98000 0.4949000 35.38000 0.7787000 34.58000 0.6110000 0.7968000      0.9898000 
1 1 1 3  19 41 o 45.08000 0.6391000 44.82000 0.9941000 45.35000 0.8035000 -0.5252000     1.278000  
1 1 1 3  19 42 o 54.55000 0.7739000 53.96000 1.077000  55.15000 1.112000  -1.191000      1.548000  
1 1 1 3  19 43 o 24.98000 0.8373000 24.35000 1.166000  25.60000 1.202000  -1.257000      1.675000  
1 1 1 3  19 44 o 12.02000 1.579000  13.13000 1.943000  10.90000 2.489000  2.231000       3.158000  
1 1 1 3  19 45 o 20.97000 0.9368000 21.91000 1.239000  20.03000 1.405000  1.876000       1.874000  
1 1 1 3  19 46 o 28.17000 0.7866000 27.81000 1.096000  28.52000 1.129000  -0.7092000     1.573000  
1 1 1 3  19 47 o 7.852000 2.055000  10.27000 3.203000  5.429000 2.575000  4.845000       4.110000  
1 1 1 3  19 48 o 10.74000 2.166000  13.42000 2.941000  8.059000 3.181000  5.364000       4.333000  
1 1 1 3  20 0  o 88.07000 1.491000  88.07000 1.491000  88.07000 1.491000  0.000000       0.000000  
1 1 1 3  20 1  o 94.90000 1.135000  96.79000 1.630000  93.00000 1.579000  3.790000       2.269000  
1 1 1 3  20 2  o 86.05000 1.032000  84.90000 1.439000  87.20000 1.480000  -2.302000      2.064000  
1 1 1 3  20 3  o 196.8000 1.765000  195.2000 2.649000  198.3000 2.332000  -3.092000      3.530000  
1 1 1 3  20 4  o 181.4000 1.559000  182.4000 2.477000  180.4000 1.895000  1.956000       3.119000  
1 1 1 3  20 5  o 109.5000 0.9477000 109.3000 1.496000  109.7000 1.163000  -0.4104000     1.895000  
1 1 1 3  20 6  f 76.85000 0.8116000 78.10000 1.340000  75.60000 0.9162000 2.494000       1.623000  
1 1 1 3  20 7  o 114.4000 1.036000  115.3000 1.578000  113.4000 1.342000  1.877000       2.071000  
1 1 1 3  20 8  o 28.67000 0.5160000 27.69000 0.8480000 29.64000 0.5881000 -1.949000      1.032000  
1 1 1 3  20 9  o 179.4000 1.542000  180.2000 2.447000  178.7000 1.879000  1.478000       3.085000  
1 1 1 3  20 10 o 85.66000 0.7565000 85.46000 1.196000  85.85000 0.9265000 -0.3907000     1.513000  
1 1 1 3  20 11 o 115.2000 1.000000  116.0000 1.591000  114.3000 1.212000  1.676000       2.000000  
1 1 1 3  20 12 o 115.6000 1.002000  115.7000 1.586000  115.5000 1.223000  0.2708000      2.003000  
1 1 1 3  20 13 o 23.47000 0.5741000 24.75000 1.004000  22.20000 0.5566000 2.555000       1.148000  
1 1 1 3  20 14 o 77.61000 0.8247000 78.29000 1.358000  76.93000 0.9355000 1.358000       1.649000  
1 1 1 3  20 15 o 22.70000 0.5767000 24.50000 1.023000  20.90000 0.5336000 3.606000       1.153000  
1 1 1 3  20 16 o 20.75000 0.8649000 20.44000 1.179000  21.05000 1.266000  -0.6153000     1.730000  
1 1 1 3  20 17 o 108.4000 1.300000  108.4000 1.833000  108.3000 1.843000  0.1149000      2.600000  
1 1 1 3  20 18 o 103.8000 1.768000  105.9000 2.540000  101.8000 2.459000  4.063000       3.535000  
1 1 1 3  20 19 o 139.3000 1.653000  140.7000 2.357000  137.9000 2.317000  2.823000       3.305000  
1 1 1 3  20 20 o 29.41000 1.064000  30.06000 1.404000  28.76000 1.598000  1.302000       2.128000  
1 1 1 3  20 22 o 102.5000 1.519000  102.4000 2.479000  102.5000 1.757000  -0.6663000E-01 3.039000  
1 1 1 3  20 23 f 9.557000 1.874000  11.17000 2.454000  7.946000 2.833000  3.223000       3.748000  
1 1 1 3  20 24 o 36.97000 0.7188000 37.04000 0.9985000 36.89000 1.034000  0.1450000      1.438000  
1 1 1 3  20 25 f 54.43000 0.7590000 54.25000 1.065000  54.62000 1.082000  -0.3675000     1.518000  
1 1 1 3  20 26 o 47.91000 0.7092000 48.67000 0.9982000 47.16000 1.008000  1.516000       1.418000  
1 1 1 3  20 27 o 101.5000 1.227000  101.2000 1.726000  101.8000 1.744000  -0.6848000     2.453000  
1 1 1 3  20 28 o 39.05000 0.9202000 39.05000 0.9202000 ?        ?         ?              ?         
1 1 1 3  20 29 o 39.91000 0.6670000 40.24000 0.9269000 39.59000 0.9594000 0.6594000      1.334000  
1 1 1 3  20 30 o 22.19000 0.8005000 22.19000 1.108000  22.20000 1.156000  -0.3920000E-02 1.601000  
1 1 1 3  20 31 o 45.31000 0.6925000 45.02000 0.9646000 45.61000 0.9939000 -0.5912000     1.385000  
1 1 1 3  20 32 o 22.89000 0.8058000 22.84000 1.110000  22.94000 1.169000  -0.9744000E-01 1.612000  
1 1 1 3  20 33 o 42.69000 0.6799000 42.71000 0.9508000 42.68000 0.9720000 0.2618000E-01  1.360000  
1 1 1 3  20 34 o 15.41000 1.561000  15.47000 2.194000  15.34000 2.222000  0.1308000      3.122000  
1 1 1 3  20 35 o 67.72000 1.239000  67.43000 1.740000  68.00000 1.765000  -0.5699000     2.478000  
1 1 1 3  20 36 o 30.91000 1.044000  31.31000 1.432000  30.51000 1.520000  0.7960000      2.088000  
1 1 1 3  20 37 o 46.38000 1.015000  46.09000 1.417000  46.68000 1.454000  -0.5803000     2.031000  
1 1 1 3  20 38 o 42.93000 0.6970000 43.00000 0.9720000 42.87000 0.9992000 0.1270000      1.394000  
1 1 1 3  20 39 o 24.72000 0.8062000 24.75000 1.116000  24.68000 1.164000  0.7586000E-01  1.612000  
1 1 1 3  20 40 o 26.51000 0.7906000 25.81000 1.111000  27.22000 1.125000  -1.419000      1.581000  
1 1 1 3  20 41 o 39.22000 0.7126000 39.01000 0.9932000 39.43000 1.022000  -0.4137000     1.425000  
1 1 1 3  20 42 o 45.03000 0.7177000 44.42000 0.9971000 45.64000 1.032000  -1.226000      1.435000  
1 1 1 3  20 43 o 28.36000 0.7594000 27.83000 1.063000  28.89000 1.085000  -1.059000      1.519000  
1 1 1 3  20 44 o 16.10000 1.184000  15.65000 1.679000  16.55000 1.670000  -0.8969000     2.368000  
1 1 1 3  20 45 o 12.92000 1.520000  12.03000 2.255000  13.80000 2.038000  -1.767000      3.040000  
1 1 1 3  20 46 o 21.16000 1.367000  21.86000 1.838000  20.46000 2.023000  1.393000       2.734000  
1 1 1 3  20 47 o 25.21000 1.230000  25.53000 1.702000  24.89000 1.775000  0.6441000      2.459000  
1 1 1 3  21 0  o 133.8000 2.238000  133.8000 2.238000  133.8000 2.238000  0.000000       0.000000  
1 1 1 3  21 1  o 66.63000 0.9553000 66.63000 0.9553000 ?        ?         ?              ?         
1 1 1 3  21 2  o 132.7000 1.430000  132.5000 1.807000  132.9000 2.218000  -0.3610000     2.860000  
1 1 1 3  21 3  o 218.5000 2.344000  219.2000 2.974000  217.8000 3.623000  1.387000       4.688000  
1 1 1 3  21 4  o 112.8000 0.9796000 113.3000 1.553000  112.4000 1.194000  0.9262000      1.959000  
1 1 1 3  21 5  o 119.0000 1.029000  119.1000 1.630000  118.8000 1.258000  0.3463000      2.059000  
1 1 1 3  21 7  o 93.06000 0.8146000 93.57000 1.293000  92.55000 0.9905000 1.021000       1.629000  
1 1 1 3  21 8  o 100.5000 0.8764000 100.6000 1.387000  100.4000 1.072000  0.2355000      1.753000  
1 1 1 3  21 9  o 48.62000 0.5732000 48.92000 0.9405000 48.31000 0.6555000 0.6053000      1.146000  
1 1 1 3  21 10 o 151.0000 1.360000  152.0000 2.070000  150.0000 1.766000  2.004000       2.721000  
1 1 1 3  21 11 o 75.61000 0.7051000 74.59000 1.058000  76.62000 0.9320000 -2.033000      1.410000  
1 1 1 3  21 12 o 79.44000 0.8390000 79.07000 1.371000  79.81000 0.9675000 -0.7469000     1.678000  
1 1 1 3  21 13 o 138.1000 1.375000  139.9000 2.342000  136.3000 1.441000  3.620000       2.750000  
1 1 1 3  21 14 o 107.0000 1.102000  105.3000 1.781000  108.8000 1.297000  -3.467000      2.203000  
1 1 1 3  21 15 f 114.7000 1.369000  114.8000 1.935000  114.6000 1.938000  0.1800000      2.738000  
1 1 1 3  21 16 o 98.99000 1.467000  98.62000 1.680000  99.37000 2.404000  -0.7514000     2.933000  
1 1 1 3  21 17 o 127.9000 2.156000  128.1000 3.051000  127.6000 3.048000  0.5052000      4.312000  
1 1 1 3  21 18 o 49.77000 0.7240000 49.12000 1.005000  50.42000 1.042000  -1.301000      1.448000  
1 1 1 3  21 19 o 25.34000 1.179000  24.02000 1.621000  26.67000 1.711000  -2.651000      2.357000  
1 1 1 3  21 20 o 139.9000 2.366000  141.1000 3.370000  138.8000 3.322000  2.252000       4.732000  
1 1 1 3  21 21 o 105.2000 1.271000  105.7000 1.801000  104.7000 1.793000  0.9269000      2.541000  
1 1 1 3  21 22 o 22.78000 0.8854000 24.77000 1.105000  20.80000 1.384000  3.970000       1.771000  
1 1 1 3  21 23 o 88.77000 1.088000  88.67000 1.533000  88.86000 1.545000  -0.1964000     2.176000  
1 1 1 3  21 24 o 76.75000 1.190000  74.51000 1.325000  78.99000 1.978000  -4.485000      2.381000  
1 1 1 3  21 25 o 45.43000 0.8464000 44.64000 1.356000  46.21000 1.014000  -1.567000      1.693000  
1 1 1 3  21 26 o 47.51000 0.6952000 47.61000 0.9767000 47.40000 0.9895000 0.2045000      1.390000  
1 1 1 3  21 27 o 29.86000 0.6737000 29.39000 0.9403000 30.33000 0.9650000 -0.9367000     1.347000  
1 1 1 3  21 28 o 40.10000 0.6610000 41.09000 0.9225000 39.12000 0.9470000 1.973000       1.322000  
1 1 1 3  21 29 o 41.89000 0.6663000 42.39000 0.9331000 41.39000 0.9513000 0.9999000      1.333000  
1 1 1 3  21 30 o 36.36000 0.6756000 36.22000 0.9386000 36.49000 0.9720000 -0.2683000     1.351000  
1 1 1 3  21 31 o 41.45000 0.6862000 41.64000 0.9593000 41.27000 0.9813000 0.3698000      1.372000  
1 1 1 3  21 32 o 16.91000 1.045000  16.34000 1.477000  17.48000 1.479000  -1.141000      2.090000  
1 1 1 3  21 33 o 34.52000 0.9564000 33.65000 1.341000  35.39000 1.364000  -1.741000      1.913000  
1 1 1 3  21 34 o 22.19000 1.028000  21.58000 1.639000  22.79000 1.242000  -1.202000      2.057000  
1 1 1 3  21 35 o 17.28000 1.560000  17.92000 2.045000  16.65000 2.355000  1.272000       3.119000  
1 1 1 3  21 36 o 49.12000 1.038000  48.29000 1.441000  49.95000 1.495000  -1.664000      2.077000  
1 1 1 3  21 37 o 34.68000 0.6993000 35.14000 0.9740000 34.22000 1.004000  0.9112000      1.399000  
1 1 1 3  21 38 o 18.90000 0.9879000 18.85000 1.358000  18.96000 1.435000  -0.1183000     1.976000  
1 1 1 3  21 39 o 43.05000 0.7056000 42.58000 0.9797000 43.51000 1.016000  -0.9296000     1.411000  
1 1 1 3  21 40 o 40.73000 0.7147000 40.71000 0.9933000 40.75000 1.028000  -0.3877000E-01 1.429000  
1 1 1 3  21 41 o 27.40000 0.7879000 27.05000 1.095000  27.76000 1.134000  -0.7070000     1.576000  
1 1 1 3  21 42 o 22.63000 0.8820000 22.28000 1.229000  22.98000 1.266000  -0.7011000     1.764000  
1 1 1 3  21 43 o 6.583000 1.807000  7.413000 2.631000  5.754000 2.478000  1.659000       3.614000  
1 1 1 3  21 44 o 16.33000 1.174000  16.14000 1.667000  16.52000 1.652000  -0.3779000     2.347000  
1 1 1 3  21 45 o 9.556000 2.217000  8.315000 3.160000  10.80000 3.112000  -2.483000      4.435000  
1 1 1 3  21 46 o 9.105000 2.163000  7.022000 2.982000  11.19000 3.134000  -4.165000      4.326000  
1 1 1 3  22 0  o 121.8000 1.663000  121.8000 1.663000  121.8000 1.663000  0.000000       0.000000  
1 1 1 3  22 1  o 96.63000 0.9454000 95.91000 1.327000  97.35000 1.347000  -1.440000      1.891000  
1 1 1 3  22 2  o 85.93000 0.7928000 86.19000 1.042000  85.68000 1.195000  0.5063000      1.586000  
1 1 1 3  22 3  o 134.8000 1.452000  135.4000 1.845000  134.3000 2.244000  1.018000       2.905000  
1 1 1 3  22 4  o 52.02000 0.5259000 51.95000 0.7937000 52.10000 0.6903000 -0.1506000     1.052000  
1 1 1 3  22 5  o 93.50000 0.8196000 93.74000 1.298000  93.25000 1.001000  0.4946000      1.639000  
1 1 1 3  22 6  o 10.64000 0.9139000 11.33000 1.354000  9.945000 1.228000  1.384000       1.828000  
1 1 1 3  22 7  o 68.22000 0.6170000 68.29000 0.9760000 68.16000 0.7552000 0.1348000      1.234000  
1 1 1 3  22 8  o 22.40000 0.5051000 22.59000 0.7708000 22.20000 0.6530000 0.3911000      1.010000  
1 1 1 3  22 9  o 110.9000 0.9630000 110.9000 1.523000  111.0000 1.179000  -0.5682000E-01 1.926000  
1 1 1 3  22 10 o 103.3000 0.8988000 103.0000 1.419000  103.7000 1.104000  -0.7421000     1.798000  
1 1 1 3  22 11 o 172.1000 1.481000  172.4000 2.346000  171.8000 1.808000  0.6026000      2.962000  
1 1 1 3  22 12 o 111.5000 1.109000  111.4000 1.875000  111.5000 1.186000  -0.1068000     2.218000  
1 1 1 3  22 13 o 39.03000 0.4492000 38.74000 0.6995000 39.32000 0.5639000 -0.5811000     0.8985000 
1 1 1 3  22 14 o 95.28000 0.9934000 95.24000 1.625000  95.31000 1.143000  -0.6710000E-01 1.987000  
1 1 1 3  22 15 o 113.0000 1.915000  114.5000 2.737000  111.4000 2.677000  3.075000       3.829000  
1 1 1 3  22 16 o 97.96000 1.677000  98.37000 2.374000  97.56000 2.370000  0.8132000      3.354000  
1 1 1 3  22 17 o 66.55000 0.8599000 66.24000 1.203000  66.86000 1.229000  -0.6146000     1.720000  
1 1 1 3  22 18 o 60.91000 1.163000  59.61000 1.601000  62.21000 1.689000  -2.605000      2.327000  
1 1 1 3  22 19 o 81.38000 1.243000  81.83000 1.430000  80.92000 2.033000  0.9126000      2.486000  
1 1 1 3  22 20 o 6.302000 1.727000  5.064000 2.242000  7.540000 2.627000  -2.476000      3.453000  
1 1 1 3  22 21 o 97.48000 1.182000  98.69000 1.687000  96.27000 1.656000  2.415000       2.363000  
1 1 1 3  22 22 o 23.47000 0.7641000 25.10000 0.9851000 21.83000 1.168000  3.274000       1.528000  
1 1 1 3  22 23 o 28.55000 0.6732000 28.01000 0.9312000 29.10000 0.9724000 -1.089000      1.346000  
1 1 1 3  22 24 o 69.41000 0.8796000 69.92000 1.245000  68.91000 1.243000  1.019000       1.759000  
1 1 1 3  22 25 o 19.45000 0.8623000 19.96000 1.162000  18.93000 1.275000  1.027000       1.725000  
1 1 1 3  22 26 o 29.10000 0.6816000 28.45000 0.9464000 29.74000 0.9811000 -1.292000      1.363000  
1 1 1 3  22 27 o 18.17000 1.129000  17.95000 1.288000  18.39000 1.856000  -0.4383000     2.259000  
1 1 1 3  22 28 o 48.09000 0.9958000 47.93000 1.392000  48.26000 1.424000  -0.3267000     1.992000  
1 1 1 3  22 29 o 8.928000 1.754000  8.656000 2.489000  9.200000 2.473000  -0.5443000     3.508000  
1 1 1 3  22 30 o 20.63000 0.8746000 21.59000 1.154000  19.68000 1.314000  1.911000       1.749000  
1 1 1 3  22 31 o 67.09000 0.8701000 67.67000 1.230000  66.52000 1.231000  1.147000       1.740000  
1 1 1 3  22 32 o 59.11000 1.126000  58.54000 1.569000  59.67000 1.617000  -1.121000      2.253000  
1 1 1 3  22 33 o 32.05000 0.7254000 31.98000 1.006000  32.11000 1.046000  -0.1335000     1.451000  
1 1 1 3  22 34 o 37.90000 1.004000  37.67000 1.405000  38.13000 1.435000  -0.4528000     2.008000  
1 1 1 3  22 35 o 29.65000 0.7493000 29.76000 1.028000  29.55000 1.090000  0.2133000      1.499000  
1 1 1 3  22 36 o 42.44000 0.7042000 42.62000 0.9811000 42.25000 1.010000  0.3686000      1.408000  
1 1 1 3  22 37 o 9.180000 1.836000  8.785000 2.567000  9.575000 2.625000  -0.7898000     3.671000  
1 1 1 3  22 38 o 15.88000 1.174000  16.33000 1.562000  15.43000 1.754000  0.9088000      2.349000  
1 1 1 3  22 39 o 16.24000 1.180000  16.60000 1.591000  15.88000 1.743000  0.7250000      2.360000  
1 1 1 3  22 40 o 12.78000 1.518000  13.06000 2.041000  12.50000 2.248000  0.5607000      3.037000  
1 1 1 3  22 41 o 18.43000 1.061000  18.29000 1.469000  18.58000 1.530000  -0.2881000     2.121000  
1 1 1 3  22 42 o 21.02000 0.9464000 20.73000 1.341000  21.32000 1.336000  -0.5911000     1.893000  
1 1 1 3  22 43 f 44.99000 0.7341000 45.00000 1.031000  44.98000 1.045000  0.1959000E-01  1.468000  
1 1 1 3  22 44 o 12.66000 2.094000  12.91000 2.948000  12.42000 2.975000  0.4935000      4.189000  
1 1 1 3  22 45 o 15.00000 1.887000  17.69000 2.233000  12.32000 3.041000  5.370000       3.773000  
1 1 1 3  23 0  o 65.55000 0.8229000 65.55000 0.8229000 65.55000 0.8229000 -0.000000      0.000000  
1 1 1 3  23 1  f 88.49000 0.8147000 88.48000 1.233000  88.51000 1.066000  -0.2901000E-01 1.629000  
1 1 1 3  23 2  o 56.36000 0.6044000 56.30000 0.8543000 56.43000 0.8553000 -0.1305000     1.209000  
1 1 1 3  23 3  o 141.1000 1.360000  141.0000 1.922000  141.2000 1.926000  -0.1409000     2.720000  
1 1 1 3  23 4  o 35.52000 0.5367000 35.38000 0.6834000 35.66000 0.8278000 -0.2790000     1.073000  
1 1 1 3  23 5  o 150.6000 1.356000  151.0000 2.055000  150.2000 1.769000  0.8155000      2.711000  
1 1 1 3  23 6  o 95.43000 0.8361000 96.09000 1.329000  94.77000 1.015000  1.317000       1.672000  
1 1 1 3  23 7  o 53.37000 0.5134000 53.42000 0.8106000 53.33000 0.6304000 0.9056000E-01  1.027000  
1 1 1 3  23 8  o 120.9000 1.047000  121.2000 1.659000  120.5000 1.279000  0.6291000      2.094000  
1 1 1 3  23 9  o 66.89000 0.7231000 66.33000 1.180000  67.46000 0.8365000 -1.129000      1.446000  
1 1 1 3  23 10 o 80.51000 0.8514000 80.80000 1.397000  80.22000 0.9733000 0.5774000      1.703000  
1 1 1 3  23 11 o 86.91000 0.7669000 86.59000 1.212000  87.23000 0.9394000 -0.6387000     1.534000  
1 1 1 3  23 12 o 93.13000 0.8184000 92.61000 1.291000  93.65000 1.006000  -1.041000      1.637000  
1 1 1 3  23 13 o 41.69000 0.7396000 ?        ?         41.69000 0.7396000 ?              ?         
1 1 1 3  23 14 o 7.131000 1.803000  10.11000 3.116000  4.150000 1.816000  5.963000       3.606000  
1 1 1 3  23 15 o 53.23000 1.520000  ?        ?         53.23000 1.520000  ?              ?         
1 1 1 3  23 16 o 19.94000 1.460000  21.74000 1.739000  18.14000 2.346000  3.606000       2.920000  
1 1 1 3  23 17 o 12.20000 2.013000  12.69000 2.602000  11.71000 3.071000  0.9750000      4.025000  
1 1 1 3  23 18 o 81.37000 1.002000  81.33000 1.410000  81.41000 1.423000  -0.8230000E-01 2.003000  
1 1 1 3  23 19 o 75.14000 0.9358000 75.67000 1.326000  74.62000 1.321000  1.045000       1.872000  
1 1 1 3  23 20 o 43.75000 0.6672000 43.53000 0.9241000 43.97000 0.9625000 -0.4450000     1.334000  
1 1 1 3  23 21 o 32.96000 0.6426000 32.75000 0.8904000 33.18000 0.9267000 -0.4292000     1.285000  
1 1 1 3  23 22 o 42.94000 0.6626000 43.64000 0.9257000 42.25000 0.9481000 1.388000       1.325000  
1 1 1 3  23 23 o 64.31000 0.8279000 65.17000 1.177000  63.44000 1.165000  1.736000       1.656000  
1 1 1 3  23 24 o 78.69000 0.9735000 78.52000 1.369000  78.85000 1.384000  -0.3219000     1.947000  
1 1 1 3  23 25 o 11.17000 1.474000  12.75000 1.743000  9.595000 2.379000  3.158000       2.949000  
1 1 1 3  23 26 o 88.23000 1.081000  88.49000 1.529000  87.98000 1.528000  0.5106000      2.161000  
1 1 1 3  23 27 f 64.58000 0.8379000 64.45000 1.177000  64.72000 1.193000  -0.2752000     1.676000  
1 1 1 3  23 28 o 26.94000 0.7385000 26.21000 1.037000  27.66000 1.052000  -1.456000      1.477000  
1 1 1 3  23 29 o 45.44000 0.6973000 45.14000 0.9739000 45.75000 0.9982000 -0.6056000     1.395000  
1 1 1 3  23 30 o 52.13000 0.7495000 53.50000 1.056000  50.75000 1.064000  2.754000       1.499000  
1 1 1 3  23 31 o 32.38000 0.9925000 32.09000 1.381000  32.66000 1.426000  -0.5615000     1.985000  
1 1 1 3  23 32 o 61.98000 1.010000  62.04000 1.642000  61.91000 1.178000  0.1272000      2.021000  
1 1 1 3  23 33 o 29.38000 1.100000  29.07000 1.520000  29.68000 1.591000  -0.6100000     2.200000  
1 1 1 3  23 34 f 20.25000 0.9393000 19.60000 1.322000  20.91000 1.335000  -1.304000      1.879000  
1 1 1 3  23 35 o 34.63000 0.7068000 34.35000 0.9854000 34.92000 1.013000  -0.5748000     1.414000  
1 1 1 3  23 36 o 53.41000 0.7650000 53.56000 1.074000  53.25000 1.089000  0.3176000      1.530000  
1 1 1 3  23 37 o 26.84000 0.8063000 26.00000 1.139000  27.68000 1.142000  -1.680000      1.613000  
1 1 1 3  23 38 o 8.484000 1.857000  9.683000 2.533000  7.284000 2.716000  2.399000       3.714000  
1 1 1 3  23 39 o 36.07000 0.7135000 36.09000 0.9936000 36.06000 1.024000  0.3357000E-01  1.427000  
1 1 1 3  23 40 f 18.37000 1.090000  19.98000 1.381000  16.76000 1.688000  3.221000       2.181000  
1 1 1 3  23 41 f 28.19000 0.7854000 27.93000 1.100000  28.44000 1.121000  -0.5143000     1.571000  
1 1 1 3  23 42 o 30.20000 0.7779000 29.72000 1.084000  30.68000 1.116000  -0.9622000     1.556000  
1 1 1 3  23 43 o 16.84000 1.658000  17.26000 2.229000  16.42000 2.455000  0.8377000      3.316000  
1 1 1 3  23 44 o 26.75000 1.134000  27.96000 1.556000  25.53000 1.649000  2.425000       2.268000  
1 1 1 3  24 0  f 305.9000 3.592000  305.9000 3.592000  305.9000 3.592000  0.000000       0.000000  
1 1 1 3  24 1  o 44.47000 0.5085000 44.56000 0.7752000 44.39000 0.6583000 0.1765000      1.017000  
1 1 1 3  24 2  o 76.72000 0.7215000 77.19000 1.099000  76.24000 0.9356000 0.9475000      1.443000  
1 1 1 3  24 3  o 56.27000 0.6106000 56.12000 0.8629000 56.42000 0.8642000 -0.3052000     1.221000  
1 1 1 3  24 4  o 94.29000 0.9254000 94.03000 1.306000  94.56000 1.312000  -0.5305000     1.851000  
1 1 1 3  24 5  o 69.35000 0.7038000 68.82000 0.9877000 69.88000 1.003000  -1.068000      1.408000  
1 1 1 3  24 6  o 87.26000 0.8053000 87.71000 1.223000  86.81000 1.048000  0.9028000      1.611000  
1 1 1 3  24 7  o 22.94000 0.6048000 25.00000 0.9960000 20.88000 0.6866000 4.117000       1.210000  
1 1 1 3  24 8  o 74.98000 0.6790000 76.14000 1.084000  73.81000 0.8184000 2.329000       1.358000  
1 1 1 3  24 9  o 63.79000 0.5956000 63.91000 0.9431000 63.68000 0.7276000 0.2340000      1.191000  
1 1 1 3  24 10 o 90.14000 0.7969000 89.44000 1.256000  90.83000 0.9814000 -1.391000      1.594000  
1 1 1 3  24 11 f 9.840000 1.237000  13.56000 1.377000  6.122000 2.055000  7.437000       2.474000  
1 1 1 3  24 12 o 10.74000 1.013000  10.81000 1.612000  10.66000 1.228000  0.1505000      2.027000  
1 1 1 3  24 13 o 63.68000 0.7285000 64.06000 1.138000  63.29000 0.9105000 0.7700000      1.457000  
1 1 1 3  24 14 o 81.25000 1.146000  80.93000 1.990000  81.57000 1.137000  -0.6388000     2.292000  
1 1 1 3  24 15 o 36.24000 0.7905000 36.23000 1.273000  36.26000 0.9370000 -0.3675000E-01 1.581000  
1 1 1 3  24 16 o 12.15000 1.875000  13.24000 2.350000  11.07000 2.922000  2.167000       3.749000  
1 1 1 3  24 17 o 77.67000 0.9616000 78.50000 1.367000  76.84000 1.352000  1.663000       1.923000  
1 1 1 3  24 18 o 32.71000 0.6522000 32.11000 0.9074000 33.30000 0.9370000 -1.188000      1.304000  
1 1 1 3  24 19 o 95.39000 1.642000  95.72000 2.324000  95.07000 2.320000  0.6495000      3.284000  
1 1 1 3  24 20 o 45.97000 0.8458000 45.79000 0.9473000 46.15000 1.401000  -0.3572000     1.692000  
1 1 1 3  24 21 o 17.42000 0.9308000 17.89000 1.242000  16.94000 1.387000  0.9537000      1.862000  
1 1 1 3  24 22 o 56.02000 0.7552000 56.30000 1.061000  55.74000 1.075000  0.5568000      1.510000  
1 1 1 3  24 23 o 7.391000 1.726000  8.125000 2.392000  6.656000 2.489000  1.470000       3.452000  
1 1 1 3  24 24 o 66.75000 0.8578000 68.52000 1.231000  64.98000 1.195000  3.539000       1.716000  
1 1 1 3  24 25 o 66.06000 0.8504000 66.49000 1.202000  65.64000 1.204000  0.8566000      1.701000  
1 1 1 3  24 26 o 38.15000 0.6611000 38.60000 0.9190000 37.70000 0.9507000 0.8993000      1.322000  
1 1 1 3  24 27 o 17.83000 0.9663000 18.06000 1.301000  17.59000 1.429000  0.4757000      1.933000  
1 1 1 3  24 28 o 16.32000 1.062000  17.08000 1.402000  15.56000 1.597000  1.525000       2.125000  
1 1 1 3  24 29 o 48.91000 0.7228000 49.50000 1.013000  48.33000 1.031000  1.162000       1.446000  
1 1 1 3  24 30 o 41.15000 0.9692000 41.05000 1.349000  41.26000 1.392000  -0.2088000     1.938000  
1 1 1 3  24 31 o 16.60000 1.092000  16.96000 1.464000  16.24000 1.622000  0.7188000      2.185000  
1 1 1 3  24 32 o 31.91000 1.034000  32.08000 1.412000  31.73000 1.513000  0.3487000      2.069000  
1 1 1 3  24 33 o 41.60000 0.7067000 41.52000 0.9785000 41.68000 1.020000  -0.1586000     1.413000  
1 1 1 3  24 34 o 33.12000 0.8727000 33.06000 1.014000  33.18000 1.421000  -0.1170000     1.745000  
1 1 1 3  24 35 o 19.53000 1.412000  19.09000 2.025000  19.97000 1.968000  -0.8788000     2.823000  
1 1 1 3  24 36 o 22.26000 0.9437000 20.99000 1.364000  23.53000 1.304000  -2.541000      1.887000  
1 1 1 3  24 37 o 26.31000 0.8190000 25.97000 1.132000  26.65000 1.184000  -0.6772000     1.638000  
1 1 1 3  24 38 o 6.611000 1.847000  6.919000 2.632000  6.303000 2.592000  0.6162000      3.694000  
1 1 1 3  24 39 o 28.82000 0.7829000 29.20000 1.080000  28.44000 1.134000  0.7569000      1.566000  
1 1 1 3  24 40 o 18.59000 1.097000  18.92000 1.509000  18.25000 1.594000  0.6758000      2.195000  
1 1 1 3  24 41 o 9.887000 1.925000  9.767000 2.715000  10.01000 2.730000  -0.2403000     3.851000  
1 1 1 3  24 42 o 12.17000 2.175000  10.71000 3.199000  13.62000 2.949000  -2.912000      4.351000  
1 1 1 3  24 43 o 39.41000 1.037000  39.74000 1.458000  39.09000 1.474000  0.6557000      2.073000  
1 1 1 3  25 0  o 46.63000 0.7769000 46.63000 0.7769000 46.63000 0.7769000 0.000000       0.000000  
1 1 1 3  25 1  o 117.7000 0.9915000 117.0000 1.395000  118.3000 1.409000  -1.250000      1.983000  
1 1 1 3  25 2  o 103.7000 0.8797000 102.7000 1.234000  104.8000 1.254000  -2.021000      1.759000  
1 1 1 3  25 3  o 134.3000 1.302000  133.6000 1.831000  135.1000 1.852000  -1.582000      2.604000  
1 1 1 3  25 4  o 80.10000 0.8012000 79.61000 1.124000  80.60000 1.142000  -0.9837000     1.602000  
1 1 1 3  25 5  o 5.003000 1.424000  5.611000 2.102000  4.395000 1.922000  1.215000       2.848000  
1 1 1 3  25 6  o 61.97000 0.6022000 61.76000 0.9106000 62.17000 0.7883000 -0.4115000     1.204000  
1 1 1 3  25 7  o 105.8000 0.9233000 105.8000 1.461000  105.7000 1.129000  0.1213000      1.847000  
1 1 1 3  25 8  o 30.41000 0.4478000 30.31000 0.7115000 30.51000 0.5439000 -0.1912000     0.8956000 
1 1 1 3  25 9  o 39.69000 0.4492000 39.09000 0.7114000 40.28000 0.5486000 -1.190000      0.8984000 
1 1 1 3  25 10 o 98.09000 0.8583000 98.22000 1.360000  97.95000 1.047000  0.2668000      1.717000  
1 1 1 3  25 11 o 51.44000 0.4997000 51.32000 0.7941000 51.55000 0.6067000 -0.2292000     0.9994000 
1 1 1 3  25 12 o 37.14000 0.5488000 ?        ?         37.14000 0.5488000 ?              ?         
1 1 1 3  25 13 o 47.87000 0.7333000 ?        ?         47.87000 0.7333000 ?              ?         
1 1 1 3  25 14 o 53.43000 0.8088000 54.06000 1.463000  52.80000 0.6909000 1.265000       1.618000  
1 1 1 3  25 15 o 40.40000 0.9311000 41.62000 1.297000  39.19000 1.337000  2.436000       1.862000  
1 1 1 3  25 16 o 44.13000 0.6628000 44.86000 0.9308000 43.39000 0.9437000 1.475000       1.326000  
1 1 1 3  25 17 o 19.95000 0.8144000 19.58000 1.128000  20.32000 1.175000  -0.7367000     1.629000  
1 1 1 3  25 18 o 24.29000 0.7198000 24.86000 0.9738000 23.71000 1.060000  1.155000       1.440000  
1 1 1 3  25 19 o 39.39000 0.6480000 39.99000 0.9047000 38.79000 0.9280000 1.203000       1.296000  
1 1 1 3  25 20 f 33.04000 0.6466000 33.40000 0.8902000 32.67000 0.9381000 0.7284000      1.293000  
1 1 1 3  25 21 o 39.28000 0.6614000 39.43000 0.9201000 39.14000 0.9503000 0.2831000      1.323000  
1 1 1 3  25 22 o 71.62000 1.120000  73.30000 1.848000  69.94000 1.266000  3.368000       2.240000  
1 1 1 3  25 23 o 12.01000 1.988000  11.08000 2.839000  12.94000 2.784000  -1.861000      3.976000  
1 1 1 3  25 24 o 52.22000 0.7315000 53.53000 1.036000  50.92000 1.033000  2.613000       1.463000  
1 1 1 3  25 25 o 41.20000 0.6674000 41.44000 0.9272000 40.95000 0.9601000 0.4872000      1.335000  
1 1 1 3  25 26 o 46.10000 0.6952000 45.88000 0.9665000 46.32000 0.9995000 -0.4374000     1.390000  
1 1 1 3  25 27 o 29.60000 0.7109000 30.22000 0.9638000 28.97000 1.045000  1.251000       1.422000  
1 1 1 3  25 28 o 79.82000 1.232000  80.00000 1.419000  79.65000 2.015000  0.3486000      2.465000  
1 1 1 3  25 29 o 59.05000 1.135000  58.25000 1.574000  59.86000 1.636000  -1.610000      2.271000  
1 1 1 3  25 30 o 19.41000 0.9687000 19.46000 1.347000  19.36000 1.393000  0.9702000E-01  1.937000  
1 1 1 3  25 31 o 42.39000 1.002000  42.74000 1.401000  42.04000 1.432000  0.6988000      2.003000  
1 1 1 3  25 32 f 8.008000 1.859000  8.745000 2.576000  7.271000 2.680000  1.474000       3.718000  
1 1 1 3  25 33 o 45.28000 0.7188000 45.15000 1.001000  45.41000 1.031000  -0.2581000     1.438000  
1 1 1 3  25 34 o 20.24000 0.9792000 20.25000 1.343000  20.22000 1.425000  0.2514000E-01  1.958000  
1 1 1 3  25 35 o 17.38000 1.144000  18.43000 1.444000  16.32000 1.775000  2.108000       2.288000  
1 1 1 3  25 36 o 17.68000 1.123000  16.45000 1.645000  18.91000 1.529000  -2.460000      2.246000  
1 1 1 3  25 37 o 11.13000 1.764000  10.68000 2.515000  11.57000 2.473000  -0.8941000     3.528000  
1 1 1 3  25 38 o 20.64000 1.329000  21.99000 1.745000  19.28000 2.005000  2.702000       2.658000  
1 1 1 3  25 39 o 15.13000 1.627000  13.64000 2.763000  16.62000 1.721000  -2.980000      3.255000  
1 1 1 3  25 40 o 37.12000 0.7647000 36.83000 1.068000  37.42000 1.094000  -0.5891000     1.529000  
1 1 1 3  25 41 o 57.41000 1.155000  57.57000 1.624000  57.24000 1.642000  0.3382000      2.310000  
1 1 1 3  25 42 o 7.158000 2.122000  6.804000 2.925000  7.513000 3.074000  -0.7093000     4.244000  
1 1 1 3  26 0  o 46.05000 0.7604000 46.05000 0.7604000 46.05000 0.7604000 0.000000       0.000000  
1 1 1 3  26 1  o 59.75000 0.5449000 59.71000 0.7709000 59.79000 0.7705000 -0.8093000E-01 1.090000  
1 1 1 3  26 2  o 42.44000 0.4454000 42.54000 0.6349000 42.33000 0.6248000 0.2098000      0.8908000 
1 1 1 3  26 3  o 21.96000 0.4850000 21.95000 0.6882000 21.97000 0.6835000 -0.2106000E-01 0.9700000 
1 1 1 3  26 4  o 78.28000 0.7837000 78.65000 1.115000  77.90000 1.102000  0.7472000      1.567000  
1 1 1 3  26 5  o 35.69000 0.6133000 37.08000 0.8558000 34.31000 0.8786000 2.772000       1.227000  
1 1 1 3  26 6  o 121.4000 1.180000  120.2000 1.651000  122.6000 1.687000  -2.393000      2.360000  
1 1 1 3  26 7  o 36.27000 0.4549000 36.51000 0.6915000 36.02000 0.5914000 0.4924000      0.9099000 
1 1 1 3  26 8  o 116.0000 1.007000  115.6000 1.589000  116.4000 1.238000  -0.8618000     2.014000  
1 1 1 3  26 9  o 31.11000 0.4250000 31.32000 0.6739000 30.91000 0.5182000 0.4057000      0.8501000 
1 1 1 3  26 10 o 10.50000 0.8815000 10.32000 1.458000  10.68000 0.9910000 -0.3577000     1.763000  
1 1 1 3  26 11 f 82.83000 0.8696000 83.33000 1.428000  82.33000 0.9921000 1.002000       1.739000  
1 1 1 3  26 12 o 62.45000 0.6798000 62.18000 1.106000  62.71000 0.7909000 -0.5355000     1.360000  
1 1 1 3  26 13 o 81.28000 0.9002000 81.26000 1.396000  81.31000 1.137000  -0.4993000E-01 1.800000  
1 1 1 3  26 14 o 27.75000 0.7641000 26.88000 1.348000  28.62000 0.7206000 -1.740000      1.528000  
1 1 1 3  26 15 o 92.72000 1.126000  93.49000 1.600000  91.94000 1.584000  1.552000       2.252000  
1 1 1 3  26 16 o 52.28000 0.7194000 52.28000 1.007000  52.28000 1.028000  -0.3952000E-02 1.439000  
1 1 1 3  26 17 o 30.99000 0.6471000 31.25000 0.8957000 30.72000 0.9342000 0.5247000      1.294000  
1 1 1 3  26 18 o 7.633000 1.662000  6.502000 2.358000  8.764000 2.344000  -2.262000      3.324000  
1 1 1 3  26 19 o 44.39000 0.6660000 44.76000 0.9337000 44.03000 0.9500000 0.7340000      1.332000  
1 1 1 3  26 20 o 28.07000 0.6693000 27.80000 0.9232000 28.35000 0.9691000 -0.5446000     1.339000  
1 1 1 3  26 21 o 22.36000 0.7686000 23.46000 1.017000  21.27000 1.153000  2.182000       1.537000  
1 1 1 3  26 22 o 4.565000 1.472000  4.206000 1.960000  4.924000 2.197000  -0.7182000     2.945000  
1 1 1 3  26 23 o 56.68000 0.9266000 56.49000 1.496000  56.88000 1.093000  -0.3888000     1.853000  
1 1 1 3  26 24 o 22.78000 0.7745000 23.07000 1.040000  22.49000 1.147000  0.5812000      1.549000  
1 1 1 3  26 25 o 37.78000 0.6766000 38.32000 0.9421000 37.23000 0.9713000 1.089000       1.353000  
1 1 1 3  26 26 o 75.11000 1.360000  75.24000 1.917000  74.98000 1.929000  0.2625000      2.720000  
1 1 1 3  26 27 o 27.07000 1.502000  27.07000 1.502000  ?        ?         ?              ?         
1 1 1 3  26 28 o 30.63000 0.9977000 30.89000 1.360000  30.37000 1.460000  0.5186000      1.995000  
1 1 1 3  26 29 o 35.37000 1.002000  34.72000 1.387000  36.02000 1.445000  -1.304000      2.003000  
1 1 1 3  26 30 o 46.50000 1.012000  46.42000 1.406000  46.58000 1.456000  -0.1653000     2.024000  
1 1 1 3  26 31 f 11.03000 1.699000  11.01000 2.322000  11.06000 2.481000  -0.5282000E-01 3.398000  
1 1 1 3  26 32 o 24.73000 0.8459000 24.40000 1.176000  25.06000 1.216000  -0.6557000     1.692000  
1 1 1 3  26 33 o 37.29000 0.7144000 36.49000 0.9965000 38.08000 1.024000  -1.599000      1.429000  
1 1 1 3  26 34 o 13.27000 1.491000  14.43000 1.873000  12.11000 2.320000  2.316000       2.982000  
1 1 1 3  26 35 o 29.20000 0.7774000 28.89000 1.088000  29.50000 1.110000  -0.6180000     1.555000  
1 1 1 3  26 36 o 8.943000 1.923000  9.489000 2.660000  8.398000 2.777000  1.091000       3.846000  
1 1 1 3  26 37 o 24.14000 0.8986000 23.60000 1.270000  24.68000 1.272000  -1.085000      1.797000  
1 1 1 3  26 38 o 24.59000 0.8972000 25.11000 1.227000  24.07000 1.309000  1.039000       1.794000  
1 1 1 3  26 39 o 18.10000 1.143000  18.04000 1.599000  18.16000 1.633000  -0.1185000     2.285000  
1 1 1 3  26 40 o 16.68000 1.730000  15.24000 2.617000  18.12000 2.264000  -2.883000      3.460000  
1 1 1 3  27 0  f 57.87000 0.7481000 57.87000 0.7481000 57.87000 0.7481000 0.000000       0.000000  
1 1 1 3  27 1  o 65.51000 0.5845000 65.19000 0.8239000 65.83000 0.8293000 -0.6377000     1.169000  
1 1 1 3  27 2  o 64.55000 0.5756000 64.57000 0.8158000 64.52000 0.8123000 0.4607000E-01  1.151000  
1 1 1 3  27 3  o 84.52000 0.7257000 84.03000 1.022000  85.01000 1.030000  -0.9810000     1.451000  
1 1 1 3  27 4  o 24.89000 0.5040000 24.86000 0.7851000 24.92000 0.6321000 -0.5567000E-01 1.008000  
1 1 1 3  27 5  o 47.65000 0.5558000 48.53000 0.8040000 46.77000 0.7676000 1.753000       1.112000  
1 1 1 3  27 6  o 35.37000 0.4841000 35.18000 0.6797000 35.56000 0.6895000 -0.3864000     0.9682000 
1 1 1 3  27 7  o 85.75000 0.7914000 84.89000 1.188000  86.61000 1.046000  -1.722000      1.583000  
1 1 1 3  27 8  o 72.05000 0.6490000 72.10000 1.027000  71.99000 0.7945000 0.1087000      1.298000  
1 1 1 3  27 9  o 29.91000 0.5089000 30.81000 0.8701000 29.01000 0.5282000 1.802000       1.018000  
1 1 1 3  27 10 o 83.57000 0.8759000 83.66000 1.433000  83.48000 1.007000  0.1826000      1.752000  
1 1 1 3  27 11 o 76.98000 0.7842000 76.29000 1.320000  77.68000 0.8471000 -1.394000      1.568000  
1 1 1 3  27 12 o 41.07000 0.7829000 40.94000 1.288000  41.21000 0.8909000 -0.2722000     1.566000  
1 1 1 3  27 13 o 26.40000 0.9829000 25.28000 1.361000  27.51000 1.418000  -2.225000      1.966000  
1 1 1 3  27 14 o 12.16000 1.241000  12.19000 1.700000  12.14000 1.808000  0.4545000E-01  2.481000  
1 1 1 3  27 15 o 73.06000 0.9140000 72.84000 1.283000  73.29000 1.302000  -0.4420000     1.828000  
1 1 1 3  27 16 o 23.67000 0.7239000 22.65000 1.028000  24.69000 1.019000  -2.035000      1.448000  
1 1 1 3  27 17 f 63.18000 0.8155000 63.29000 1.149000  63.07000 1.158000  0.2191000      1.631000  
1 1 1 3  27 18 o 24.59000 0.7090000 24.36000 0.9804000 24.82000 1.024000  -0.4556000     1.418000  
1 1 1 3  27 19 o 57.86000 0.7674000 57.39000 1.072000  58.33000 1.099000  -0.9345000     1.535000  
1 1 1 3  27 20 o 33.64000 0.6483000 34.85000 0.8966000 32.42000 0.9367000 2.426000       1.297000  
1 1 1 3  27 21 o 17.52000 0.9291000 18.82000 1.182000  16.22000 1.434000  2.603000       1.858000  
1 1 1 3  27 22 o 26.68000 0.7086000 26.69000 0.9756000 26.67000 1.028000  0.1797000E-01  1.417000  
1 1 1 3  27 23 o 51.55000 0.7301000 51.72000 1.021000  51.37000 1.044000  0.3474000      1.460000  
1 1 1 3  27 24 o 15.58000 1.083000  15.88000 1.446000  15.29000 1.613000  0.5835000      2.167000  
1 1 1 3  27 25 o 31.99000 0.6875000 32.28000 0.9458000 31.70000 0.9981000 0.5849000      1.375000  
1 1 1 3  27 26 f 27.64000 0.9807000 27.67000 1.340000  27.60000 1.432000  0.7016000E-01  1.961000  
1 1 1 3  27 27 o 41.25000 0.8285000 40.94000 1.322000  41.56000 0.9989000 -0.6228000     1.657000  
1 1 1 3  27 28 o 25.82000 1.144000  25.53000 1.570000  26.10000 1.665000  -0.5735000     2.289000  
1 1 1 3  27 29 o 24.44000 1.044000  24.24000 1.164000  24.64000 1.732000  -0.3975000     2.087000  
1 1 1 3  27 30 o 21.33000 1.342000  19.88000 1.914000  22.78000 1.881000  -2.892000      2.683000  
1 1 1 3  27 31 o 22.66000 1.146000  22.41000 1.257000  22.91000 1.916000  -0.4981000     2.291000  
1 1 1 3  27 32 o 23.60000 0.8702000 23.25000 1.222000  23.96000 1.239000  -0.7079000     1.740000  
1 1 1 3  27 33 o 18.55000 1.064000  18.75000 1.479000  18.35000 1.531000  0.4030000      2.128000  
1 1 1 3  27 34 o 34.53000 0.7386000 34.55000 1.029000  34.52000 1.060000  0.3686000E-01  1.477000  
1 1 1 3  27 35 o 12.45000 1.625000  10.94000 2.496000  13.95000 2.081000  -3.007000      3.250000  
1 1 1 3  27 36 o 14.58000 1.400000  13.97000 2.011000  15.20000 1.949000  -1.227000      2.801000  
1 1 1 3  27 37 o 32.25000 0.7623000 32.63000 1.061000  31.87000 1.095000  0.7669000      1.525000  
1 1 1 3  27 38 o 20.13000 1.433000  19.93000 2.031000  20.33000 2.021000  -0.4023000     2.865000  
1 1 1 3  27 39 o 18.68000 1.537000  19.21000 2.101000  18.14000 2.243000  1.068000       3.074000  
1 1 1 3  28 0  o 17.19000 0.8441000 17.19000 0.8441000 17.19000 0.8441000 0.000000       0.000000  
1 1 1 3  28 1  o 15.84000 0.6264000 15.62000 0.8894000 16.05000 0.8824000 -0.4294000     1.253000  
1 1 1 3  28 2  o 43.02000 0.4504000 42.99000 0.6386000 43.04000 0.6353000 -0.5627000E-01 0.9007000 
1 1 1 3  28 3  o 67.24000 0.6893000 67.24000 0.9807000 67.24000 0.9688000 0.6348000E-02  1.379000  
1 1 1 3  28 4  o 112.1000 0.9471000 111.2000 1.331000  113.0000 1.348000  -1.829000      1.894000  
1 1 1 3  28 5  o 22.17000 0.6082000 23.31000 0.8490000 21.02000 0.8711000 2.289000       1.216000  
1 1 1 3  28 6  o 84.90000 0.9442000 85.85000 1.202000  83.95000 1.457000  1.903000       1.888000  
1 1 1 3  28 7  o 22.75000 0.5641000 22.94000 0.7593000 22.55000 0.8345000 0.3867000      1.128000  
1 1 1 3  28 8  o 79.20000 0.7381000 79.22000 1.118000  79.17000 0.9644000 0.5402000E-01  1.476000  
1 1 1 3  28 9  o 15.12000 0.6981000 15.22000 1.153000  15.02000 0.7867000 0.1994000      1.396000  
1 1 1 3  28 10 o 38.27000 0.4925000 38.57000 0.8357000 37.97000 0.5215000 0.5997000      0.9851000 
1 1 1 3  28 11 o 36.28000 0.5403000 36.65000 0.8568000 35.90000 0.6584000 0.7424000      1.081000  
1 1 1 3  28 12 o 27.70000 0.5637000 27.33000 0.9342000 28.07000 0.6309000 -0.7425000     1.127000  
1 1 1 3  28 13 o 72.58000 0.7788000 71.84000 1.269000  73.32000 0.9030000 -1.478000      1.558000  
1 1 1 3  28 14 o 35.70000 0.6405000 35.85000 0.8921000 35.56000 0.9194000 0.2887000      1.281000  
1 1 1 3  28 15 o 22.53000 0.7510000 22.25000 1.047000  22.82000 1.077000  -0.5740000     1.502000  
1 1 1 3  28 16 o 20.30000 0.8043000 20.92000 1.077000  19.69000 1.195000  1.237000       1.609000  
1 1 1 3  28 17 o 34.31000 0.6434000 33.48000 0.8953000 35.14000 0.9242000 -1.667000      1.287000  
1 1 1 3  28 18 o 31.93000 0.6534000 31.82000 0.9089000 32.04000 0.9389000 -0.2248000     1.307000  
1 1 1 3  28 19 o 40.48000 0.6598000 41.67000 0.9254000 39.29000 0.9408000 2.385000       1.320000  
1 1 1 3  28 20 o 32.77000 0.6665000 33.23000 0.9207000 32.32000 0.9639000 0.9093000      1.333000  
1 1 1 3  28 21 o 61.51000 0.8114000 62.42000 1.152000  60.61000 1.143000  1.803000       1.623000  
1 1 1 3  28 22 o 48.59000 0.7114000 48.36000 0.9914000 48.83000 1.021000  -0.4655000     1.423000  
1 1 1 3  28 23 o 49.10000 0.7179000 49.32000 1.006000  48.87000 1.024000  0.4488000      1.436000  
1 1 1 3  28 24 o 40.32000 0.6873000 40.09000 0.9596000 40.54000 0.9843000 -0.4452000     1.375000  
1 1 1 3  28 25 o 71.29000 1.293000  71.59000 1.823000  70.99000 1.836000  0.6020000      2.587000  
1 1 1 3  28 26 o 21.78000 0.8928000 22.85000 1.191000  20.72000 1.330000  2.125000       1.786000  
1 1 1 3  28 27 o 46.32000 1.047000  46.42000 1.472000  46.22000 1.489000  0.1984000      2.094000  
1 1 1 3  28 28 o 25.29000 0.8151000 24.81000 1.144000  25.76000 1.162000  -0.9471000     1.630000  
1 1 1 3  28 29 o 22.34000 0.8717000 23.05000 1.168000  21.62000 1.294000  1.426000       1.743000  
1 1 1 3  28 30 o 6.932000 1.831000  6.551000 2.528000  7.313000 2.648000  -0.7619000     3.661000  
1 1 1 3  28 31 o 7.221000 1.850000  6.823000 2.580000  7.619000 2.653000  -0.7959000     3.700000  
1 1 1 3  28 32 o 18.17000 1.029000  18.58000 1.399000  17.75000 1.510000  0.8259000      2.058000  
1 1 1 3  28 33 o 29.81000 0.7635000 29.61000 1.064000  30.01000 1.095000  -0.3944000     1.527000  
1 1 1 3  28 34 o 28.21000 1.173000  27.82000 1.646000  28.60000 1.673000  -0.7776000     2.347000  
1 1 1 3  28 35 o 24.09000 1.167000  24.58000 1.284000  23.61000 1.948000  0.9713000      2.333000  
1 1 1 3  28 36 o 28.33000 0.8351000 27.93000 1.179000  28.72000 1.183000  -0.7877000     1.670000  
1 1 1 3  28 37 o 24.45000 1.278000  24.04000 1.808000  24.86000 1.806000  -0.8151000     2.555000  
1 1 1 3  28 38 o 22.17000 1.393000  22.09000 1.974000  22.25000 1.967000  -0.1567000     2.787000  
1 1 1 3  29 0  f 42.76000 0.7241000 42.76000 0.7241000 42.76000 0.7241000 0.000000       0.000000  
1 1 1 3  29 1  o 50.94000 0.4943000 51.06000 0.7020000 50.82000 0.6960000 0.2436000      0.9885000 
1 1 1 3  29 2  o 64.23000 0.5778000 64.42000 0.8206000 64.03000 0.8136000 0.3818000      1.156000  
1 1 1 3  29 3  o 52.43000 0.5017000 52.24000 0.7108000 52.61000 0.7082000 -0.3749000     1.003000  
1 1 1 3  29 4  o 78.82000 0.6842000 78.97000 0.9712000 78.68000 0.9640000 0.2862000      1.368000  
1 1 1 3  29 5  o 15.71000 0.7040000 16.54000 1.092000  14.88000 0.8889000 1.652000       1.408000  
1 1 1 3  29 6  o 41.13000 0.5820000 40.68000 0.7549000 41.59000 0.8862000 -0.9097000     1.164000  
1 1 1 3  29 7  o 33.40000 0.5223000 33.58000 0.6877000 33.22000 0.7862000 0.3671000      1.045000  
1 1 1 3  29 8  o 55.34000 0.6540000 55.24000 1.017000  55.44000 0.8228000 -0.1922000     1.308000  
1 1 1 3  29 9  o 45.52000 0.5498000 45.12000 0.8953000 45.91000 0.6384000 -0.7908000     1.100000  
1 1 1 3  29 10 o 57.83000 0.6850000 58.07000 1.070000  57.59000 0.8560000 0.4837000      1.370000  
1 1 1 3  29 11 o 59.67000 0.6249000 60.32000 0.8950000 59.03000 0.8723000 1.291000       1.250000  
1 1 1 3  29 12 o 12.28000 0.8924000 10.77000 1.301000  13.79000 1.222000  -3.019000      1.785000  
1 1 1 3  29 13 f 23.94000 0.6429000 23.82000 1.030000  24.07000 0.7697000 -0.2451000     1.286000  
1 1 1 3  29 14 o 30.74000 0.6597000 31.00000 0.9185000 30.48000 0.9473000 0.5201000      1.319000  
1 1 1 3  29 15 o 17.36000 0.9222000 18.18000 1.226000  16.54000 1.378000  1.639000       1.844000  
1 1 1 3  29 16 o 21.38000 0.7855000 20.61000 1.124000  22.14000 1.098000  -1.533000      1.571000  
1 1 1 3  29 17 o 28.84000 0.6716000 28.38000 0.9452000 29.31000 0.9544000 -0.9272000     1.343000  
1 1 1 3  29 18 o 53.94000 0.7473000 54.66000 1.055000  53.22000 1.058000  1.436000       1.495000  
1 1 1 3  29 19 o 19.43000 0.9011000 19.29000 1.257000  19.58000 1.291000  -0.2936000     1.802000  
1 1 1 3  29 20 o 29.56000 0.7103000 30.39000 0.9854000 28.74000 1.023000  1.654000       1.421000  
1 1 1 3  29 21 o 28.12000 0.7226000 28.58000 0.9999000 27.65000 1.044000  0.9347000      1.445000  
1 1 1 3  29 22 o 37.41000 0.6872000 38.14000 0.9593000 36.69000 0.9842000 1.459000       1.374000  
1 1 1 3  29 23 o 58.68000 0.8073000 58.33000 1.128000  59.02000 1.155000  -0.6896000     1.615000  
1 1 1 3  29 24 o 12.97000 1.869000  14.75000 2.267000  11.20000 2.972000  3.554000       3.737000  
1 1 1 3  29 25 o 47.40000 0.7319000 47.29000 1.025000  47.52000 1.045000  -0.2363000     1.464000  
1 1 1 3  29 26 o 22.85000 1.287000  23.29000 1.751000  22.41000 1.887000  0.8807000      2.574000  
1 1 1 3  29 27 f 13.19000 1.376000  12.87000 1.983000  13.51000 1.910000  -0.6405000     2.753000  
1 1 1 3  29 28 f 35.36000 0.7093000 35.86000 0.9896000 34.86000 1.016000  1.003000       1.419000  
1 1 1 3  29 29 o 36.85000 0.7099000 37.98000 0.9921000 35.72000 1.016000  2.256000       1.420000  
1 1 1 3  29 30 o 19.95000 0.9513000 19.79000 1.329000  20.10000 1.362000  -0.3199000     1.903000  
1 1 1 3  29 31 o 14.35000 1.306000  13.40000 1.948000  15.30000 1.739000  -1.897000      2.612000  
1 1 1 3  29 32 o 28.69000 0.7699000 28.90000 1.064000  28.47000 1.113000  0.4326000      1.540000  
1 1 1 3  29 33 o 24.31000 0.8595000 24.46000 1.190000  24.15000 1.240000  0.3101000      1.719000  
1 1 1 3  29 34 o 13.97000 1.424000  13.42000 2.096000  14.52000 1.927000  -1.104000      2.847000  
1 1 1 3  29 35 o 18.56000 1.152000  19.16000 1.575000  17.96000 1.681000  1.190000       2.304000  
1 1 1 3  29 36 o 17.08000 1.771000  17.63000 2.434000  16.53000 2.575000  1.097000       3.543000  
1 1 1 3  29 37 o 25.91000 1.290000  25.87000 1.818000  25.95000 1.830000  -0.8219000E-01 2.580000  
1 1 1 3  30 0  o 18.15000 0.8205000 18.15000 0.8205000 18.15000 0.8205000 -0.000000      0.000000  
1 1 1 3  30 1  f 27.47000 0.4554000 27.13000 0.6486000 27.80000 0.6393000 -0.6651000     0.9107000 
1 1 1 3  30 2  o 31.54000 0.4456000 31.28000 0.6385000 31.81000 0.6216000 -0.5272000     0.8912000 
1 1 1 3  30 3  o 36.29000 0.4449000 36.59000 0.6339000 35.99000 0.6243000 0.6065000      0.8898000 
1 1 1 3  30 4  o 10.53000 0.9416000 11.12000 1.295000  9.944000 1.367000  1.179000       1.883000  
1 1 1 3  30 5  o 11.45000 0.8520000 11.86000 1.216000  11.05000 1.193000  0.8081000      1.704000  
1 1 1 3  30 6  o 15.24000 0.8163000 16.51000 1.134000  13.97000 1.174000  2.542000       1.633000  
1 1 1 3  30 7  o 14.64000 1.289000  14.64000 1.289000  ?        ?         ?              ?         
1 1 1 3  30 8  o 39.10000 0.5443000 38.96000 0.8546000 39.24000 0.6744000 -0.2799000     1.089000  
1 1 1 3  30 9  o 44.78000 0.6295000 45.21000 0.9369000 44.35000 0.8410000 0.8586000      1.259000  
1 1 1 3  30 10 o 8.929000 1.223000  10.05000 1.654000  7.812000 1.801000  2.233000       2.446000  
1 1 1 3  30 11 o 7.562000 1.149000  5.794000 1.908000  9.330000 1.282000  -3.536000      2.299000  
1 1 1 3  30 12 o 57.74000 0.6982000 57.06000 1.074000  58.42000 0.8923000 -1.358000      1.396000  
1 1 1 3  30 13 o 24.45000 0.7378000 24.33000 1.031000  24.56000 1.055000  -0.2265000     1.476000  
1 1 1 3  30 14 o 51.56000 0.7248000 51.63000 1.018000  51.49000 1.032000  0.1396000      1.450000  
1 1 1 3  30 15 o 36.19000 0.6514000 35.82000 0.9137000 36.57000 0.9287000 -0.7586000     1.303000  
1 1 1 3  30 16 o 39.69000 0.6605000 39.71000 0.9264000 39.68000 0.9418000 0.3378000E-01  1.321000  
1 1 1 3  30 17 o 11.99000 1.396000  10.77000 2.135000  13.22000 1.798000  -2.451000      2.791000  
1 1 1 3  30 18 o 11.46000 1.475000  11.42000 2.077000  11.50000 2.096000  -0.7569000E-01 2.951000  
1 1 1 3  30 19 o 25.03000 0.7795000 25.27000 1.081000  24.78000 1.123000  0.4944000      1.559000  
1 1 1 3  30 20 o 75.42000 0.9592000 75.29000 1.349000  75.56000 1.364000  -0.2714000     1.918000  
1 1 1 3  30 21 o 37.60000 0.7042000 37.25000 0.9844000 37.94000 1.007000  -0.6927000     1.408000  
1 1 1 3  30 22 o 23.70000 0.9934000 23.50000 1.205000  23.90000 1.580000  -0.4027000     1.987000  
1 1 1 3  30 23 o 10.43000 2.128000  9.912000 3.022000  10.94000 2.997000  -1.030000      4.256000  
1 1 1 3  30 24 o 11.70000 1.940000  11.74000 3.114000  11.66000 2.314000  0.7321000E-01  3.880000  
1 1 1 3  30 25 o 19.49000 1.463000  19.02000 2.053000  19.97000 2.086000  -0.9519000     2.927000  
1 1 1 3  30 26 f 6.298000 1.787000  6.139000 2.492000  6.458000 2.562000  -0.3195000     3.574000  
1 1 1 3  30 27 o 6.877000 1.805000  7.950000 2.633000  5.803000 2.469000  2.147000       3.610000  
1 1 1 3  30 28 o 15.33000 1.209000  15.27000 1.693000  15.39000 1.725000  -0.1182000     2.417000  
1 1 1 3  30 29 o 19.05000 0.9953000 19.43000 1.370000  18.66000 1.445000  0.7667000      1.991000  
1 1 1 3  30 30 o 38.49000 0.7170000 38.92000 1.004000  38.05000 1.024000  0.8711000      1.434000  
1 1 1 3  30 31 o 16.36000 1.192000  14.82000 1.813000  17.91000 1.550000  -3.092000      2.385000  
1 1 1 3  30 32 o 5.760000 1.746000  6.296000 2.571000  5.224000 2.364000  1.072000       3.492000  
1 1 1 3  30 33 o 10.35000 1.836000  9.492000 2.670000  11.20000 2.521000  -1.707000      3.672000  
1 1 1 3  30 34 o 14.56000 1.436000  15.33000 1.858000  13.80000 2.190000  1.533000       2.872000  
1 1 1 3  30 35 o 14.91000 1.959000  16.68000 2.424000  13.13000 3.078000  3.549000       3.918000  
1 1 1 3  30 36 o 30.42000 1.615000  ?        ?         30.42000 1.615000  ?              ?         
1 1 1 3  31 0  o 12.02000 1.220000  12.02000 1.220000  12.02000 1.220000  0.000000       0.000000  
1 1 1 3  31 1  o 41.68000 0.4586000 42.19000 0.6539000 41.17000 0.6433000 1.022000       0.9173000 
1 1 1 3  31 2  o 18.33000 0.5870000 18.45000 0.8401000 18.22000 0.8200000 0.2370000      1.174000  
1 1 1 3  31 3  o 23.50000 0.5004000 23.89000 0.7216000 23.11000 0.6935000 0.7711000      1.001000  
1 1 1 3  31 4  o 45.04000 0.5001000 45.38000 0.6772000 44.71000 0.7361000 0.6690000      1.000000  
1 1 1 3  31 5  o 34.97000 0.4711000 35.29000 0.6512000 34.65000 0.6809000 0.6387000      0.9422000 
1 1 1 3  31 6  o 35.68000 0.6867000 36.49000 1.198000  34.88000 0.6712000 1.613000       1.373000  
1 1 1 3  31 7  o 28.79000 0.7714000 28.79000 0.7714000 ?        ?         ?              ?         
1 1 1 3  31 8  o 25.89000 0.5795000 25.35000 0.8610000 26.42000 0.7760000 -1.072000      1.159000  
1 1 1 3  31 9  o 28.72000 0.6273000 28.32000 0.7253000 29.12000 1.024000  -0.8024000     1.255000  
1 1 1 3  31 10 o 10.24000 1.024000  10.25000 1.645000  10.23000 1.219000  0.2397000E-01  2.048000  
1 1 1 3  31 11 o 27.31000 0.5761000 27.21000 0.9782000 27.41000 0.6088000 -0.1995000     1.152000  
1 1 1 3  31 12 o 38.52000 0.6609000 38.44000 0.9245000 38.61000 0.9446000 -0.1753000     1.322000  
1 1 1 3  31 13 o 31.66000 0.6787000 30.90000 0.9561000 32.43000 0.9634000 -1.533000      1.357000  
1 1 1 3  31 14 o 34.65000 0.6714000 34.49000 0.9389000 34.82000 0.9599000 -0.3327000     1.343000  
1 1 1 3  31 15 o 34.06000 0.6764000 33.83000 0.9505000 34.30000 0.9626000 -0.4776000     1.353000  
1 1 1 3  31 16 o 12.84000 1.379000  13.30000 1.859000  12.39000 2.037000  0.9074000      2.758000  
1 1 1 3  31 17 o 29.02000 0.7332000 28.48000 1.036000  29.55000 1.038000  -1.074000      1.466000  
1 1 1 3  31 18 f 31.19000 0.7239000 31.29000 1.012000  31.10000 1.035000  0.1878000      1.448000  
1 1 1 3  31 19 o 10.45000 1.676000  10.11000 2.398000  10.79000 2.343000  -0.6802000     3.352000  
1 1 1 3  31 20 o 25.58000 0.7863000 25.13000 1.111000  26.04000 1.113000  -0.9146000     1.573000  
1 1 1 3  31 21 o 18.91000 1.285000  18.77000 1.830000  19.05000 1.806000  -0.2712000     2.571000  
1 1 1 3  31 22 o 28.13000 0.9033000 27.69000 1.438000  28.58000 1.094000  -0.8952000     1.807000  
1 1 1 3  31 23 o 16.06000 1.838000  14.62000 2.760000  17.51000 2.427000  -2.895000      3.675000  
1 1 1 3  31 24 o 6.756000 1.997000  6.215000 2.534000  7.297000 3.088000  -1.082000      3.994000  
1 1 1 3  31 25 f 22.91000 0.8783000 23.70000 1.198000  22.13000 1.285000  1.579000       1.757000  
1 1 1 3  31 26 o 30.23000 0.7603000 29.89000 1.061000  30.57000 1.089000  -0.6763000     1.521000  
1 1 1 3  31 27 o 16.73000 1.145000  15.89000 1.651000  17.56000 1.587000  -1.673000      2.290000  
1 1 1 3  31 28 o 26.22000 0.8204000 26.12000 1.140000  26.33000 1.180000  -0.2151000     1.641000  
1 1 1 3  31 29 o 28.44000 0.7978000 28.44000 1.110000  28.44000 1.146000  -0.6804000E-02 1.596000  
1 1 1 3  31 30 o 5.407000 1.699000  5.021000 2.301000  5.793000 2.500000  -0.7726000     3.398000  
1 1 1 3  31 31 o 7.244000 1.931000  6.782000 2.673000  7.706000 2.787000  -0.9238000     3.861000  
1 1 1 3  31 32 o 26.47000 0.8655000 26.61000 1.195000  26.33000 1.253000  0.2809000      1.731000  
1 1 1 3  31 33 o 20.05000 1.289000  19.76000 1.509000  20.34000 2.089000  -0.5790000     2.577000  
1 1 1 3  31 34 o 36.20000 1.054000  36.81000 1.455000  35.58000 1.525000  1.229000       2.108000  
1 1 1 3  32 0  f 20.15000 0.8330000 20.15000 0.8330000 20.15000 0.8330000 -0.000000      0.000000  
1 1 1 3  32 1  o 3.795000 1.226000  3.979000 1.791000  3.611000 1.674000  0.3680000      2.452000  
1 1 1 3  32 2  o 16.31000 0.6838000 15.97000 1.011000  16.64000 0.9214000 -0.6720000     1.368000  
1 1 1 3  32 3  o 70.64000 0.6778000 71.07000 0.9016000 70.22000 1.012000  0.8538000      1.356000  
1 1 1 3  32 4  o 12.84000 0.8732000 14.09000 1.133000  11.59000 1.329000  2.505000       1.746000  
1 1 1 3  32 5  f 30.38000 0.5604000 31.42000 0.8674000 29.35000 0.7097000 2.064000       1.121000  
1 1 1 3  32 6  o 15.76000 0.7710000 16.31000 1.162000  15.20000 1.013000  1.113000       1.542000  
1 1 1 3  32 7  o 15.29000 2.003000  15.29000 2.003000  ?        ?         ?              ?         
1 1 1 3  32 8  o 22.82000 0.9978000 22.82000 0.9978000 ?        ?         ?              ?         
1 1 1 3  32 9  o 24.04000 0.8553000 24.12000 0.9384000 23.95000 1.430000  0.1779000      1.711000  
1 1 1 3  32 10 o 22.86000 0.9307000 22.25000 1.158000  23.47000 1.457000  -1.222000      1.861000  
1 1 1 3  32 11 o 59.93000 0.9821000 60.57000 1.147000  59.30000 1.594000  1.271000       1.964000  
1 1 1 3  32 12 o 45.32000 0.7107000 43.75000 0.9872000 46.89000 1.023000  -3.144000      1.421000  
1 1 1 3  32 13 o 10.82000 1.583000  11.63000 2.063000  10.00000 2.400000  1.629000       3.165000  
1 1 1 3  32 14 o 22.50000 0.8225000 22.54000 1.154000  22.47000 1.173000  0.7174000E-01  1.645000  
1 1 1 3  32 15 o 29.94000 0.7179000 30.19000 1.004000  29.68000 1.027000  0.5085000      1.436000  
1 1 1 3  32 16 o 15.32000 1.140000  15.51000 1.592000  15.14000 1.633000  0.3697000      2.281000  
1 1 1 3  32 17 o 8.327000 1.814000  7.164000 2.602000  9.491000 2.527000  -2.327000      3.627000  
1 1 1 3  32 18 o 19.37000 0.9646000 19.44000 1.346000  19.30000 1.382000  0.1446000      1.929000  
1 1 1 3  32 19 o 32.66000 0.7152000 32.03000 1.002000  33.29000 1.021000  -1.261000      1.430000  
1 1 1 3  32 20 o 24.82000 1.071000  25.63000 1.468000  24.00000 1.561000  1.627000       2.143000  
1 1 1 3  32 21 o 8.745000 1.903000  8.803000 2.676000  8.687000 2.707000  0.1165000      3.807000  
1 1 1 3  32 22 o 15.63000 1.986000  16.00000 2.702000  15.26000 2.911000  0.7476000      3.972000  
1 1 1 3  32 23 o 9.032000 1.890000  8.274000 2.698000  9.790000 2.648000  -1.516000      3.780000  
1 1 1 3  32 24 o 33.06000 0.7458000 33.09000 1.037000  33.03000 1.072000  0.6252000E-01  1.492000  
1 1 1 3  32 25 o 11.93000 1.662000  11.61000 2.355000  12.24000 2.346000  -0.6308000     3.324000  
1 1 1 3  32 26 o 5.708000 1.742000  6.117000 2.541000  5.299000 2.384000  0.8176000      3.484000  
1 1 1 3  32 27 o 23.07000 0.9107000 22.92000 1.266000  23.21000 1.309000  -0.2901000     1.821000  
1 1 1 3  32 28 o 14.08000 1.405000  14.28000 1.914000  13.88000 2.058000  0.3992000      2.810000  
1 1 1 3  32 29 o 9.499000 1.927000  10.75000 2.603000  8.243000 2.841000  2.511000       3.853000  
1 1 1 3  32 30 o 5.931000 1.814000  6.308000 2.638000  5.553000 2.491000  0.7555000      3.628000  
1 1 1 3  32 31 o 21.73000 1.019000  21.89000 1.396000  21.57000 1.485000  0.3188000      2.038000  
1 1 1 3  32 32 o 11.87000 2.168000  12.61000 2.933000  11.14000 3.192000  1.468000       4.335000  
1 1 1 3  32 33 o 12.55000 2.113000  11.61000 3.087000  13.48000 2.887000  -1.871000      4.226000  
1 1 1 3  33 0  o 73.82000 1.069000  73.82000 1.069000  73.82000 1.069000  -0.000000      0.000000  
1 1 1 3  33 1  o 29.51000 0.5315000 29.84000 0.7167000 29.17000 0.7849000 0.6770000      1.063000  
1 1 1 3  33 2  o 42.33000 0.5173000 42.83000 0.6933000 41.84000 0.7680000 0.9927000      1.035000  
1 1 1 3  33 3  o 17.15000 0.7553000 16.86000 1.026000  17.44000 1.109000  -0.5810000     1.511000  
1 1 1 3  33 4  o 22.81000 0.9361000 22.13000 1.202000  23.49000 1.435000  -1.356000      1.872000  
1 1 1 3  33 5  o 25.51000 0.8921000 25.31000 1.125000  25.70000 1.385000  -0.3991000     1.784000  
1 1 1 3  33 6  o 6.240000 2.681000  6.240000 2.681000  ?        ?         ?              ?         
1 1 1 3  33 7  o 28.30000 0.9056000 28.30000 0.9056000 ?        ?         ?              ?         
1 1 1 3  33 8  o 13.21000 1.419000  11.99000 1.836000  14.44000 2.163000  -2.455000      2.837000  
1 1 1 3  33 9  o 43.26000 0.7987000 43.36000 0.8445000 43.16000 1.356000  0.1996000      1.597000  
1 1 1 3  33 10 o 6.150000 1.785000  5.465000 2.273000  6.834000 2.753000  -1.368000      3.570000  
1 1 1 3  33 11 o 6.053000 1.776000  5.728000 2.333000  6.378000 2.678000  -0.6495000     3.552000  
1 1 1 3  33 12 o 48.45000 0.8788000 48.84000 1.029000  48.05000 1.425000  0.7925000      1.758000  
1 1 1 3  33 13 f 44.95000 0.8517000 45.29000 1.001000  44.61000 1.378000  0.6768000      1.703000  
1 1 1 3  33 14 o 19.67000 0.9448000 19.46000 1.349000  19.89000 1.323000  -0.4385000     1.890000  
1 1 1 3  33 15 o 8.911000 1.811000  8.176000 2.631000  9.646000 2.488000  -1.470000      3.621000  
1 1 1 3  33 16 o 11.32000 1.615000  10.43000 2.413000  12.21000 2.148000  -1.782000      3.231000  
1 1 1 3  33 17 o 6.596000 1.823000  7.063000 2.625000  6.128000 2.529000  0.9346000      3.645000  
1 1 1 3  33 18 o 35.78000 0.7325000 36.10000 1.019000  35.46000 1.053000  0.6360000      1.465000  
1 1 1 3  33 19 o 29.52000 1.013000  31.00000 1.367000  28.04000 1.495000  2.959000       2.026000  
1 1 1 3  33 20 o 12.54000 1.587000  11.56000 2.389000  13.53000 2.091000  -1.971000      3.175000  
1 1 1 3  33 21 o 7.067000 2.195000  6.598000 2.995000  7.536000 3.209000  -0.9383000     4.389000  
1 1 1 3  33 22 o 6.881000 1.887000  6.099000 2.559000  7.663000 2.775000  -1.564000      3.775000  
1 1 1 3  33 23 o 14.17000 1.390000  14.94000 1.802000  13.39000 2.117000  1.545000       2.781000  
1 1 1 3  33 24 o 6.811000 1.824000  8.168000 2.721000  5.453000 2.430000  2.715000       3.648000  
1 1 1 3  33 25 o 12.53000 1.631000  12.91000 2.216000  12.15000 2.393000  0.7566000      3.262000  
1 1 1 3  33 26 o 20.48000 1.048000  19.92000 1.496000  21.04000 1.468000  -1.121000      2.096000  
1 1 1 3  33 27 o 19.39000 1.095000  20.55000 1.439000  18.24000 1.651000  2.311000       2.190000  
1 1 1 3  33 28 o 17.34000 1.216000  18.68000 1.556000  15.99000 1.869000  2.690000       2.432000  
1 1 1 3  33 29 o 10.85000 1.859000  9.645000 2.765000  12.05000 2.485000  -2.410000      3.718000  
1 1 1 3  33 30 o 24.66000 0.9119000 24.55000 1.271000  24.77000 1.308000  -0.2177000     1.824000  
1 1 1 3  33 31 o 25.27000 1.214000  25.16000 1.722000  25.37000 1.713000  -0.2154000     2.429000  
1 1 1 3  33 32 o 12.22000 3.221000  ?        ?         12.22000 3.221000  ?              ?         
1 1 1 3  34 0  o 45.92000 0.9527000 45.92000 0.9527000 45.92000 0.9527000 -0.000000      0.000000  
1 1 1 3  34 1  o 22.25000 0.7313000 22.55000 1.031000  21.96000 1.038000  0.5838000      1.463000  
1 1 1 3  34 2  o 23.51000 0.6390000 22.57000 0.8414000 24.45000 0.9619000 -1.881000      1.278000  
1 1 1 3  34 3  o 26.06000 0.6259000 25.47000 0.8722000 26.65000 0.8978000 -1.174000      1.252000  
1 1 1 3  34 4  o 17.94000 1.276000  17.74000 1.804000  18.14000 1.806000  -0.4028000     2.553000  
1 1 1 3  34 5  o 8.516000 2.974000  8.516000 2.974000  ?        ?         ?              ?         
1 1 1 3  34 6  o 11.46000 1.932000  11.46000 1.932000  ?        ?         ?              ?         
1 1 1 3  34 7  o 11.67000 1.575000  11.56000 1.926000  11.77000 2.491000  -0.2041000     3.149000  
1 1 1 3  34 8  o 26.52000 0.8354000 26.01000 0.9745000 27.02000 1.357000  -1.008000      1.671000  
1 1 1 3  34 9  o 49.28000 0.8398000 49.23000 0.8818000 49.33000 1.430000  -0.1019000     1.680000  
1 1 1 3  34 10 o 8.127000 1.898000  6.617000 2.457000  9.637000 2.894000  -3.021000      3.796000  
1 1 1 3  34 11 o 15.05000 1.322000  14.63000 1.541000  15.47000 2.148000  -0.8390000     2.644000  
1 1 1 3  34 12 o 11.93000 1.662000  11.33000 2.013000  12.53000 2.645000  -1.199000      3.324000  
1 1 1 3  34 13 o 33.93000 0.8577000 34.24000 1.018000  33.63000 1.381000  0.6029000      1.715000  
1 1 1 3  34 14 o 26.46000 0.9342000 26.07000 1.139000  26.84000 1.481000  -0.7687000     1.868000  
1 1 1 3  34 15 f 12.06000 1.563000  10.80000 2.377000  13.31000 2.031000  -2.511000      3.126000  
1 1 1 3  34 16 o 7.207000 1.795000  8.878000 2.647000  5.535000 2.426000  3.343000       3.590000  
1 1 1 3  34 17 o 17.20000 1.203000  18.12000 1.555000  16.28000 1.836000  1.845000       2.406000  
1 1 1 3  34 18 o 35.18000 1.010000  35.37000 1.389000  34.98000 1.467000  0.3834000      2.020000  
1 1 1 3  34 19 o 21.80000 1.427000  19.59000 2.511000  24.02000 1.355000  -4.426000      2.853000  
1 1 1 3  34 20 o 29.08000 1.277000  28.71000 1.808000  29.45000 1.805000  -0.7432000     2.555000  
1 1 1 3  34 21 o 14.97000 1.354000  15.20000 1.849000  14.73000 1.977000  0.4641000      2.707000  
1 1 1 3  34 22 f 7.104000 1.957000  7.206000 2.768000  7.002000 2.766000  0.2038000      3.913000  
1 1 1 3  34 23 o 18.66000 1.126000  18.69000 1.555000  18.64000 1.629000  0.4832000E-01  2.252000  
1 1 1 3  34 24 o 7.156000 1.938000  7.799000 2.800000  6.514000 2.680000  1.285000       3.876000  
1 1 1 3  34 25 o 12.11000 1.685000  12.64000 2.272000  11.58000 2.490000  1.064000       3.371000  
1 1 1 3  34 26 o 8.594000 1.998000  8.318000 2.814000  8.870000 2.838000  -0.5516000     3.996000  
1 1 1 3  34 27 o 27.56000 0.8839000 27.75000 1.229000  27.37000 1.271000  0.3841000      1.768000  
1 1 1 3  34 28 o 27.59000 0.8787000 27.17000 1.239000  28.01000 1.247000  -0.8402000     1.757000  
1 1 1 3  34 29 o 19.72000 1.316000  20.40000 1.546000  19.05000 2.131000  1.348000       2.632000  
1 1 1 3  34 30 o 20.55000 1.415000  20.44000 1.940000  20.66000 2.060000  -0.2189000     2.829000  
1 1 1 3  35 3  o 26.50000 1.411000  26.50000 1.411000  ?        ?         ?              ?         
1 1 1 3  35 4  o 26.87000 1.519000  ?        ?         26.87000 1.519000  ?              ?         
1 1 1 3  35 5  o 13.49000 2.011000  13.49000 2.011000  ?        ?         ?              ?         
1 1 1 3  35 6  o 10.60000 1.847000  12.16000 2.216000  9.040000 2.955000  3.116000       3.693000  
1 1 1 3  35 7  o 30.06000 0.8310000 29.37000 0.9402000 30.76000 1.371000  -1.388000      1.662000  
1 1 1 3  35 8  o 15.41000 1.329000  16.39000 1.401000  14.42000 2.259000  1.972000       2.658000  
1 1 1 3  35 9  o 12.53000 1.568000  12.41000 1.848000  12.64000 2.534000  -0.2337000     3.136000  
1 1 1 3  35 10 o 26.54000 0.8688000 26.86000 0.9740000 26.22000 1.439000  0.6493000      1.738000  
1 1 1 3  35 11 o 18.28000 1.134000  17.38000 1.358000  19.18000 1.817000  -1.796000      2.268000  
1 1 1 3  35 12 o 13.38000 1.552000  12.13000 1.959000  14.63000 2.407000  -2.501000      3.104000  
1 1 1 3  35 13 o 26.57000 0.9141000 26.17000 1.027000  26.96000 1.512000  -0.7869000     1.828000  
1 1 1 3  35 14 o 9.305000 1.980000  9.240000 2.498000  9.370000 3.073000  -0.1302000     3.960000  
1 1 1 3  35 15 o 14.44000 1.550000  12.78000 2.170000  16.10000 2.214000  -3.312000      3.100000  
1 1 1 3  35 16 f 15.70000 1.466000  15.54000 1.850000  15.87000 2.274000  -0.3251000     2.932000  
1 1 1 3  35 17 o 17.36000 1.576000  17.89000 2.164000  16.84000 2.293000  1.052000       3.153000  
1 1 1 3  35 18 f 17.42000 2.072000  15.89000 3.210000  18.94000 2.619000  -3.052000      4.143000  
1 1 1 3  35 19 o 24.78000 1.178000  22.87000 1.347000  26.70000 1.933000  -3.832000      2.356000  
1 1 1 3  35 20 o 27.70000 0.8680000 26.01000 1.251000  29.39000 1.204000  -3.376000      1.736000  
1 1 1 3  35 21 o 28.90000 0.8566000 30.06000 1.170000  27.74000 1.252000  2.327000       1.713000  
1 1 1 3  35 22 o 11.36000 1.833000  9.529000 2.837000  13.20000 2.322000  -3.667000      3.667000  
1 1 1 3  35 23 o 24.16000 0.9572000 24.44000 1.331000  23.87000 1.376000  0.5719000      1.914000  
1 1 1 3  35 24 o 10.02000 1.862000  7.870000 2.808000  12.16000 2.447000  -4.291000      3.725000  
1 1 1 3  35 25 o 17.25000 1.252000  18.11000 1.675000  16.40000 1.860000  1.711000       2.503000  
1 1 1 3  35 26 o 20.01000 1.128000  20.59000 1.526000  19.43000 1.661000  1.161000       2.256000  
1 1 1 3  35 27 o 24.22000 0.9845000 24.66000 1.364000  23.78000 1.420000  0.8818000      1.969000  
1 1 1 3  35 28 o 20.35000 1.428000  19.85000 1.978000  20.86000 2.060000  -1.008000      2.855000  
1 1 1 3  35 29 o 16.12000 1.771000  17.02000 2.283000  15.22000 2.707000  1.796000       3.542000  
1 1 1 3  36 5  o 18.74000 1.354000  17.04000 2.041000  20.45000 1.779000  -3.418000      2.707000  
1 1 1 3  36 6  o 37.61000 0.8784000 37.44000 1.076000  37.79000 1.389000  -0.3417000     1.757000  
1 1 1 3  36 7  o 12.92000 1.766000  13.42000 2.209000  12.42000 2.757000  1.005000       3.532000  
1 1 1 3  36 8  o 19.64000 1.219000  18.99000 1.587000  20.30000 1.850000  -1.302000      2.437000  
1 1 1 3  36 9  o 24.88000 1.016000  25.21000 1.283000  24.56000 1.575000  0.6455000      2.032000  
1 1 1 3  36 10 o 16.40000 1.427000  15.04000 1.997000  17.75000 2.038000  -2.707000      2.853000  
1 1 1 3  36 11 o 20.27000 1.219000  18.45000 1.693000  22.09000 1.756000  -3.641000      2.439000  
1 1 1 3  36 12 o 14.39000 1.631000  14.96000 1.798000  13.82000 2.722000  1.139000       3.263000  
1 1 1 3  36 13 o 30.81000 0.9060000 31.47000 0.9778000 30.16000 1.526000  1.309000       1.812000  
1 1 1 3  36 14 o 10.88000 1.935000  11.70000 2.236000  10.05000 3.158000  1.643000       3.870000  
1 1 1 3  36 15 o 28.05000 0.9883000 26.09000 1.300000  30.01000 1.489000  -3.922000      1.977000  
1 1 1 3  36 16 o 8.102000 2.085000  5.800000 2.661000  10.40000 3.211000  -4.605000      4.171000  
1 1 1 3  36 17 o 31.75000 1.914000  31.75000 1.914000  ?        ?         ?              ?         
1 1 1 3  36 18 o 14.64000 1.702000  14.71000 2.074000  14.56000 2.700000  0.1492000      3.405000  
1 1 1 3  36 19 o 17.34000 1.245000  16.21000 1.859000  18.46000 1.656000  -2.243000      2.490000  
1 1 1 3  36 20 o 40.45000 0.7848000 40.15000 1.109000  40.75000 1.111000  -0.5999000     1.570000  
1 1 1 3  36 21 o 17.85000 1.246000  17.65000 1.754000  18.05000 1.771000  -0.3956000     2.493000  
1 1 1 3  36 22 o 6.840000 1.948000  6.245000 2.655000  7.435000 2.852000  -1.190000      3.896000  
1 1 1 3  36 23 o 17.17000 1.284000  17.10000 1.809000  17.25000 1.823000  -0.1533000     2.568000  
1 1 1 3  36 24 o 9.178000 2.060000  8.652000 2.901000  9.705000 2.926000  -1.053000      4.120000  
1 1 1 3  36 25 o 35.88000 0.8138000 36.05000 1.133000  35.71000 1.168000  0.3382000      1.628000  
1 1 1 3  36 26 o 5.203000 1.709000  5.044000 2.357000  5.363000 2.475000  -0.3184000     3.418000  
1 1 1 3  36 27 o 5.824000 1.902000  5.892000 2.692000  5.755000 2.689000  0.1378000      3.805000  
1 1 1 3  36 28 o 10.57000 3.309000  ?        ?         10.57000 3.309000  ?              ?         
1 1 1 3  37 4  o 5.731000 1.820000  4.455000 2.190000  7.007000 2.907000  -2.552000      3.640000  
1 1 1 3  37 5  o 8.095000 2.186000  7.224000 2.999000  8.967000 3.181000  -1.743000      4.372000  
1 1 1 3  37 6  o 20.37000 1.344000  19.17000 1.962000  21.57000 1.839000  -2.400000      2.689000  
1 1 1 3  37 7  o 36.42000 0.9059000 35.82000 1.133000  37.02000 1.414000  -1.199000      1.812000  
1 1 1 3  37 8  o 12.76000 1.790000  12.18000 2.445000  13.33000 2.615000  -1.148000      3.580000  
1 1 1 3  37 9  o 8.911000 2.003000  6.691000 2.730000  11.13000 2.931000  -4.441000      4.005000  
1 1 1 3  37 10 o 12.54000 1.823000  12.09000 2.508000  12.98000 2.646000  -0.8880000     3.646000  
1 1 1 3  37 11 o 18.96000 1.271000  18.42000 1.733000  19.50000 1.860000  -1.080000      2.542000  
1 1 1 3  37 12 o 29.90000 0.9785000 29.28000 1.279000  30.51000 1.481000  -1.226000      1.957000  
1 1 1 3  37 13 o 16.71000 1.512000  17.70000 1.866000  15.73000 2.381000  1.967000       3.025000  
1 1 1 3  37 14 o 34.16000 1.051000  34.19000 1.484000  34.14000 1.490000  0.4697000E-01  2.103000  
1 1 1 3  37 15 o 26.11000 1.115000  24.78000 1.459000  27.43000 1.686000  -2.653000      2.230000  
1 1 1 3  37 16 o 16.96000 3.864000  16.96000 3.864000  ?        ?         ?              ?         
1 1 1 3  37 17 o 9.700000 2.126000  8.750000 2.728000  10.65000 3.261000  -1.901000      4.252000  
1 1 1 3  37 18 o 38.20000 0.9447000 38.19000 1.154000  38.22000 1.496000  -0.2245000E-01 1.889000  
1 1 1 3  37 19 o 16.20000 1.637000  16.37000 1.968000  16.03000 2.615000  0.3387000      3.273000  
1 1 1 3  37 20 o 28.20000 1.036000  29.20000 1.233000  27.19000 1.664000  2.017000       2.071000  
1 1 1 3  37 21 o 12.46000 1.806000  13.30000 2.373000  11.62000 2.722000  1.684000       3.611000  
1 1 1 3  37 22 o 14.76000 1.560000  15.84000 1.997000  13.69000 2.398000  2.144000       3.120000  
1 1 1 3  37 23 o 6.323000 1.891000  5.348000 2.455000  7.298000 2.877000  -1.950000      3.782000  
1 1 1 3  37 24 o 24.95000 1.007000  25.15000 1.388000  24.76000 1.459000  0.3870000      2.014000  
1 1 1 3  37 25 o 19.59000 1.508000  20.34000 1.975000  18.85000 2.279000  1.491000       3.015000  
1 1 1 3  37 26 o 16.20000 1.819000  16.03000 2.481000  16.38000 2.660000  -0.3551000     3.638000  
1 1 1 3  38 8  o 5.818000 2.654000  5.818000 2.654000  ?        ?         ?              ?         
1 1 1 3  38 9  f 20.16000 1.261000  19.75000 1.685000  20.57000 1.876000  -0.8145000     2.522000  
1 1 1 3  38 10 o 17.06000 1.455000  18.06000 1.803000  16.05000 2.284000  2.010000       2.910000  
1 1 1 3  38 11 o 36.08000 0.9379000 36.16000 1.193000  36.01000 1.447000  0.1509000      1.876000  
1 1 1 3  38 12 o 12.47000 1.932000  14.14000 2.339000  10.80000 3.077000  3.343000       3.865000  
1 1 1 3  38 13 o 14.03000 1.911000  15.52000 2.527000  12.53000 2.866000  2.989000       3.821000  
1 1 1 3  38 14 o 30.36000 1.480000  29.00000 2.550000  31.73000 1.502000  -2.729000      2.959000  
1 1 1 3  38 15 o 18.36000 3.822000  18.36000 3.822000  ?        ?         ?              ?         
1 1 1 3  38 16 o 11.98000 2.113000  12.76000 2.699000  11.20000 3.251000  1.559000       4.225000  
1 1 1 3  38 17 o 16.11000 1.660000  13.96000 2.441000  18.26000 2.250000  -4.308000      3.320000  
1 1 1 3  38 18 o 39.78000 0.9778000 38.55000 1.194000  41.01000 1.549000  -2.460000      1.956000  
1 1 1 3  38 19 o 17.82000 1.516000  17.29000 1.934000  18.35000 2.335000  -1.062000      3.032000  
1 1 1 3  38 20 o 6.061000 1.932000  5.555000 2.530000  6.568000 2.920000  -1.013000      3.864000  
1 1 1 3  38 21 o 21.11000 1.414000  19.72000 2.036000  22.50000 1.964000  -2.775000      2.828000  
1 1 1 3  38 22 o 6.694000 2.069000  6.790000 2.925000  6.598000 2.926000  0.1920000      4.137000  
1 1 1 3  38 23 o 19.47000 1.549000  18.29000 2.221000  20.65000 2.161000  -2.364000      3.099000  
1 1 1 3  38 24 o 32.16000 1.140000  31.84000 1.595000  32.49000 1.630000  -0.6553000     2.280000  
1 1 1 3  38 25 o 14.15000 2.121000  14.12000 2.885000  14.18000 3.109000  -0.6395000E-01 4.241000  
1 1 1 3  39 15 o 10.46000 2.249000  10.89000 2.952000  10.03000 3.392000  0.8592000      4.497000  
1 1 1 3  39 16 o 14.93000 1.859000  14.44000 2.442000  15.42000 2.804000  -0.9800000     3.718000  
1 1 1 3  39 17 o 23.89000 1.231000  22.88000 1.614000  24.90000 1.859000  -2.029000      2.462000  
1 1 1 3  39 18 o 11.29000 2.182000  9.942000 2.998000  12.63000 3.172000  -2.689000      4.364000  
1 1 1 3  39 19 o 11.53000 2.184000  11.11000 2.912000  11.95000 3.255000  -0.8407000     4.368000  
1 1 1 3  39 20 o 14.99000 1.874000  18.39000 1.862000  11.58000 3.252000  6.811000       3.748000  
1 1 1 3  39 21 o 8.468000 2.207000  8.717000 3.020000  8.218000 3.219000  0.4990000      4.413000  
1 1 1 3  39 22 o 7.923000 2.294000  7.717000 3.213000  8.129000 3.274000  -0.4122000     4.587000  
1 1 1 3  39 23 o 7.775000 2.258000  8.145000 3.247000  7.405000 3.140000  0.7398000      4.517000  
1 1 1 4  0  0  o 73.36000 1.239000  73.36000 1.239000  73.36000 1.239000  -0.000000      0.000000  
1 1 1 4  0  1  o 58.85000 0.7142000 58.85000 0.7142000 58.85000 0.7142000 0.000000       0.000000  
1 1 1 4  0  2  o 80.45000 0.9554000 80.45000 0.9554000 80.45000 0.9554000 0.000000       0.000000  
1 1 1 4  0  3  o 7.542000 0.9913000 7.542000 0.9913000 7.542000 0.9913000 0.000000       0.000000  
1 1 1 4  0  4  o 10.11000 0.7246000 10.11000 0.7246000 10.11000 0.7246000 0.000000       0.000000  
1 1 1 4  0  5  o 249.3000 2.917000  249.3000 2.917000  249.3000 2.917000  -0.000000      0.000000  
1 1 1 4  0  6  o 179.1000 2.098000  179.1000 2.098000  179.1000 2.098000  -0.000000      0.000000  
1 1 1 4  0  7  o 157.9000 1.851000  157.9000 1.851000  157.9000 1.851000  -0.000000      0.000000  
1 1 1 4  0  8  o 121.6000 1.431000  121.6000 1.431000  121.6000 1.431000  0.000000       0.000000  
1 1 1 4  0  9  o 20.80000 0.6544000 20.80000 0.6544000 20.80000 0.6544000 0.000000       0.000000  
1 1 1 4  0  10 o 111.7000 1.317000  111.7000 1.317000  111.7000 1.317000  0.000000       0.000000  
1 1 1 4  0  11 o 132.1000 1.800000  132.1000 1.800000  132.1000 1.800000  -0.000000      0.000000  
1 1 1 4  0  12 o 109.6000 1.295000  109.6000 1.295000  109.6000 1.295000  0.000000       0.000000  
1 1 1 4  0  13 o 138.7000 1.633000  138.7000 1.633000  138.7000 1.633000  -0.000000      0.000000  
1 1 1 4  0  14 o 515.5000 6.026000  515.5000 6.026000  515.5000 6.026000  0.000000       0.000000  
1 1 1 4  0  15 o 77.05000 1.316000  77.05000 1.316000  77.05000 1.316000  0.000000       0.000000  
1 1 1 4  0  16 o 165.6000 1.945000  165.6000 1.945000  165.6000 1.945000  -0.000000      0.000000  
1 1 1 4  0  18 o 435.8000 7.229000  435.8000 7.229000  435.8000 7.229000  0.000000       0.000000  
1 1 1 4  0  19 o 279.2000 3.270000  279.2000 3.270000  279.2000 3.270000  -0.000000      0.000000  
1 1 1 4  0  20 o 305.4000 5.057000  305.4000 5.057000  305.4000 5.057000  -0.000000      0.000000  
1 1 1 4  0  21 o 216.8000 3.599000  216.8000 3.599000  216.8000 3.599000  0.000000       0.000000  
1 1 1 4  0  22 o 185.7000 2.181000  185.7000 2.181000  185.7000 2.181000  -0.000000      0.000000  
1 1 1 4  0  23 o 73.32000 1.044000  73.32000 1.044000  73.32000 1.044000  0.000000       0.000000  
1 1 1 4  0  24 o 148.7000 2.478000  148.7000 2.478000  148.7000 2.478000  0.000000       0.000000  
1 1 1 4  0  25 o 151.5000 1.785000  151.5000 1.785000  151.5000 1.785000  -0.000000      0.000000  
1 1 1 4  0  26 o 46.55000 0.6629000 46.55000 0.6629000 46.55000 0.6629000 -0.000000      0.000000  
1 1 1 4  0  27 o 26.02000 0.7944000 26.02000 0.7944000 26.02000 0.7944000 0.000000       0.000000  
1 1 1 4  0  28 o 31.74000 0.6273000 31.74000 0.6273000 31.74000 0.6273000 -0.000000      0.000000  
1 1 1 4  0  29 o 166.9000 1.967000  166.9000 1.967000  166.9000 1.967000  0.000000       0.000000  
1 1 1 4  0  30 o 152.0000 2.536000  152.0000 2.536000  152.0000 2.536000  -0.000000      0.000000  
1 1 1 4  0  31 o 23.54000 1.071000  23.54000 1.071000  23.54000 1.071000  -0.000000      0.000000  
1 1 1 4  0  32 o 80.26000 0.9872000 80.26000 0.9872000 80.26000 0.9872000 -0.000000      0.000000  
1 1 1 4  0  33 o 152.5000 1.801000  152.5000 1.801000  152.5000 1.801000  0.000000       0.000000  
1 1 1 4  0  34 o 67.38000 0.8693000 67.38000 0.8693000 67.38000 0.8693000 0.000000       0.000000  
1 1 1 4  0  35 o 175.2000 2.065000  175.2000 2.065000  175.2000 2.065000  -0.000000      0.000000  
1 1 1 4  0  36 o 75.19000 0.9443000 75.19000 0.9443000 75.19000 0.9443000 -0.000000      0.000000  
1 1 1 4  0  37 o 11.24000 1.870000  11.24000 1.870000  11.24000 1.870000  -0.000000      0.000000  
1 1 1 4  0  38 o 27.07000 1.153000  27.07000 1.153000  27.07000 1.153000  0.000000       0.000000  
1 1 1 4  0  39 o 13.95000 1.554000  13.95000 1.554000  13.95000 1.554000  -0.000000      0.000000  
1 1 1 4  0  40 o 87.02000 1.521000  87.02000 1.521000  87.02000 1.521000  0.000000       0.000000  
1 1 1 4  0  42 o 11.99000 1.537000  11.99000 1.537000  11.99000 1.537000  -0.000000      0.000000  
1 1 1 4  0  43 o 80.09000 0.9956000 80.09000 0.9956000 80.09000 0.9956000 -0.000000      0.000000  
1 1 1 4  0  44 o 14.22000 1.288000  14.22000 1.288000  14.22000 1.288000  0.000000       0.000000  
1 1 1 4  0  45 o 118.8000 1.421000  118.8000 1.421000  118.8000 1.421000  0.000000       0.000000  
1 1 1 4  0  46 o 26.89000 0.7453000 26.89000 0.7453000 26.89000 0.7453000 0.000000       0.000000  
1 1 1 4  0  47 o 49.88000 0.7236000 49.88000 0.7236000 49.88000 0.7236000 -0.000000      0.000000  
1 1 1 4  0  48 f 2.305000 1.641000  2.305000 1.641000  2.305000 1.641000  0.000000       0.000000  
1 1 1 4  0  49 o 17.16000 1.049000  17.16000 1.049000  17.16000 1.049000  -0.000000      0.000000  
1 1 1 4  0  50 f 23.89000 0.8119000 23.89000 0.8119000 23.89000 0.8119000 0.000000       0.000000  
1 1 1 4  0  51 f 3.116000 2.066000  3.116000 2.066000  3.116000 2.066000  0.000000       0.000000  
1 1 1 4  0  52 o 39.38000 0.7145000 39.38000 0.7145000 39.38000 0.7145000 0.000000       0.000000  
1 1 1 4  0  53 o 37.90000 1.056000  37.90000 1.056000  37.90000 1.056000  0.000000       0.000000  
1 1 1 4  0  54 o 12.75000 1.876000  12.75000 1.876000  12.75000 1.876000  0.000000       0.000000  
1 1 1 4  0  55 o 3.936000 2.592000  3.936000 2.592000  3.936000 2.592000  -0.000000      0.000000  
1 1 1 4  0  56 o 13.01000 1.863000  13.01000 1.863000  13.01000 1.863000  -0.000000      0.000000  
1 1 1 4  0  57 o 35.19000 0.7691000 35.19000 0.7691000 35.19000 0.7691000 0.000000       0.000000  
1 1 1 4  0  58 o 2.900000 2.009000  2.900000 2.009000  2.900000 2.009000  -0.000000      0.000000  
1 1 1 4  0  59 o 10.15000 2.422000  10.15000 2.422000  10.15000 2.422000  0.000000       0.000000  
1 1 1 4  0  60 o 4.162000 2.562000  4.162000 2.562000  4.162000 2.562000  -0.000000      0.000000  
1 1 1 4  0  61 o 8.949000 2.725000  8.949000 2.725000  8.949000 2.725000  0.000000       0.000000  
1 1 1 4  0  62 o 9.848000 2.659000  9.848000 2.659000  9.848000 2.659000  0.000000       0.000000  
1 1 1 4  0  63 o 5.191000 2.880000  5.191000 2.880000  5.191000 2.880000  -0.000000      0.000000  
1 1 1 4  0  64 o 7.430000 3.447000  7.430000 3.447000  7.430000 3.447000  0.000000       0.000000  
1 1 1 4  0  65 o 6.541000 3.374000  6.541000 3.374000  6.541000 3.374000  -0.000000      0.000000  
1 1 1 4  1  0  o 353.5000 4.134000  353.5000 4.134000  353.5000 4.134000  0.000000       0.000000  
1 1 1 4  1  1  o 270.0000 2.233000  270.8000 3.168000  269.1000 3.148000  1.648000       4.466000  
1 1 1 4  1  2  o 124.1000 1.031000  124.5000 1.462000  123.8000 1.454000  0.6932000      2.062000  
1 1 1 4  1  3  o 354.0000 2.930000  355.0000 4.155000  353.1000 4.134000  1.940000       5.861000  
1 1 1 4  1  4  f 180.0000 1.490000  179.5000 2.102000  180.5000 2.114000  -1.061000      2.981000  
1 1 1 4  1  5  o 39.69000 0.3707000 38.08000 0.5091000 41.30000 0.5391000 -3.219000      0.7415000 
1 1 1 4  1  6  o 270.3000 2.236000  269.9000 3.158000  270.7000 3.168000  -0.8481000     4.473000  
1 1 1 4  1  7  o 196.5000 1.627000  195.8000 2.293000  197.2000 2.309000  -1.439000      3.254000  
1 1 1 4  1  8  o 179.6000 1.489000  179.1000 2.100000  180.2000 2.112000  -1.065000      2.978000  
1 1 1 4  1  9  o 96.79000 0.8108000 97.73000 1.158000  95.85000 1.135000  1.889000       1.622000  
1 1 1 4  1  10 o 62.70000 0.5572000 62.97000 0.6853000 62.44000 0.8788000 0.5288000      1.114000  
1 1 1 4  1  11 o 267.0000 2.276000  270.1000 2.828000  263.9000 3.568000  6.191000       4.552000  
1 1 1 4  1  12 o 49.14000 0.5139000 49.75000 0.7358000 48.54000 0.7178000 1.204000       1.028000  
1 1 1 4  1  13 o 322.2000 2.665000  323.6000 3.785000  320.9000 3.752000  2.668000       5.330000  
1 1 1 4  1  14 o 238.4000 1.973000  238.6000 2.791000  238.2000 2.788000  0.3451000      3.945000  
1 1 1 4  1  15 o 272.9000 2.441000  273.0000 3.693000  272.7000 3.192000  0.3384000      4.881000  
1 1 1 4  1  16 o 455.2000 4.628000  457.8000 7.588000  452.7000 5.300000  5.179000       9.256000  
1 1 1 4  1  17 o 282.5000 2.875000  285.6000 4.731000  279.4000 3.269000  6.186000       5.751000  
1 1 1 4  1  18 o 375.9000 3.593000  377.3000 5.101000  374.5000 5.062000  2.859000       7.186000  
1 1 1 4  1  19 o 100.3000 1.201000  98.62000 1.673000  102.0000 1.724000  -3.363000      2.402000  
1 1 1 4  1  20 o 236.0000 2.257000  236.4000 3.199000  235.5000 3.185000  0.9149000      4.514000  
1 1 1 4  1  21 o 183.1000 1.755000  183.3000 2.485000  182.9000 2.479000  0.4547000      3.510000  
1 1 1 4  1  22 o 106.4000 1.035000  105.5000 1.450000  107.3000 1.477000  -1.821000      2.070000  
1 1 1 4  1  23 o 156.0000 1.297000  156.7000 1.844000  155.2000 1.825000  1.514000       2.595000  
1 1 1 4  1  24 o 121.2000 1.017000  122.3000 1.450000  120.2000 1.427000  2.056000       2.034000  
1 1 1 4  1  25 o 162.2000 1.349000  162.3000 1.909000  162.2000 1.907000  0.7564000E-01  2.699000  
1 1 1 4  1  26 o 160.4000 1.335000  161.6000 1.901000  159.3000 1.874000  2.292000       2.669000  
1 1 1 4  1  27 o 40.43000 0.4869000 39.45000 0.6210000 41.41000 0.7502000 -1.961000      0.9738000 
1 1 1 4  1  28 o 145.0000 1.397000  145.7000 1.984000  144.2000 1.968000  1.499000       2.795000  
1 1 1 4  1  29 o 74.67000 0.6513000 74.42000 0.9190000 74.92000 0.9230000 -0.5040000     1.303000  
1 1 1 4  1  30 o 103.9000 0.8786000 102.9000 1.232000  104.8000 1.253000  -1.941000      1.757000  
1 1 1 4  1  31 o 209.5000 1.741000  210.6000 2.476000  208.5000 2.450000  2.117000       3.483000  
1 1 1 4  1  32 o 116.9000 1.137000  118.2000 1.627000  115.6000 1.588000  2.560000       2.274000  
1 1 1 4  1  33 o 138.8000 1.342000  138.3000 1.892000  139.2000 1.903000  -0.9394000     2.684000  
1 1 1 4  1  34 o 122.5000 1.032000  123.5000 1.470000  121.5000 1.448000  1.999000       2.063000  
1 1 1 4  1  35 o 23.60000 0.7177000 26.36000 0.9410000 20.85000 1.084000  5.506000       1.435000  
1 1 1 4  1  36 o 23.28000 0.6330000 22.80000 0.9161000 23.76000 0.8738000 -0.9577000     1.266000  
1 1 1 4  1  37 o 78.24000 0.7969000 78.20000 1.126000  78.27000 1.128000  -0.6716000E-01 1.594000  
1 1 1 4  1  38 o 110.5000 1.014000  110.3000 1.325000  110.7000 1.537000  -0.3565000     2.029000  
1 1 1 4  1  39 o 56.28000 0.8023000 56.56000 1.143000  55.99000 1.126000  0.5734000      1.605000  
1 1 1 4  1  40 o 115.8000 1.135000  115.5000 1.604000  116.2000 1.606000  -0.6497000     2.270000  
1 1 1 4  1  41 o 29.85000 0.5952000 29.56000 0.8413000 30.13000 0.8421000 -0.5684000     1.190000  
1 1 1 4  1  42 o 72.61000 0.8376000 73.32000 1.064000  71.90000 1.294000  1.428000       1.675000  
1 1 1 4  1  43 o 76.22000 0.7314000 76.54000 1.109000  75.90000 0.9541000 0.6483000      1.463000  
1 1 1 4  1  44 o 74.43000 0.6631000 74.17000 0.9354000 74.70000 0.9401000 -0.5289000     1.326000  
1 1 1 4  1  45 o 35.98000 0.4869000 35.45000 0.6879000 36.51000 0.6893000 -1.060000      0.9738000 
1 1 1 4  1  46 o 41.96000 0.4865000 41.68000 0.6850000 42.25000 0.6910000 -0.5719000     0.9730000 
1 1 1 4  1  47 o 19.70000 0.6462000 19.90000 0.8989000 19.50000 0.9287000 0.3971000      1.292000  
1 1 1 4  1  48 o 45.68000 0.4962000 45.55000 0.7002000 45.81000 0.7033000 -0.2624000     0.9924000 
1 1 1 4  1  49 o 17.74000 0.7112000 18.23000 0.9785000 17.25000 1.032000  0.9812000      1.422000  
1 1 1 4  1  50 o 32.61000 0.5019000 32.94000 0.7099000 32.28000 0.7096000 0.6661000      1.004000  
1 1 1 4  1  51 o 30.80000 0.5164000 30.53000 0.7373000 31.07000 0.7231000 -0.5386000     1.033000  
1 1 1 4  1  52 o 25.65000 0.6648000 26.06000 0.9412000 25.24000 0.9391000 0.8287000      1.330000  
1 1 1 4  1  53 o 9.534000 1.502000  8.870000 2.125000  10.20000 2.125000  -1.329000      3.005000  
1 1 1 4  1  54 o 28.57000 0.7909000 28.94000 1.100000  28.20000 1.137000  0.7428000      1.582000  
1 1 1 4  1  55 o 23.84000 0.6868000 23.98000 1.031000  23.71000 0.9075000 0.2724000      1.374000  
1 1 1 4  1  56 o 37.70000 0.6058000 37.71000 0.8530000 37.69000 0.8604000 0.1424000E-01  1.212000  
1 1 1 4  1  57 o 16.70000 0.8859000 16.55000 1.251000  16.85000 1.255000  -0.2999000     1.772000  
1 1 1 4  1  58 o 34.96000 0.5474000 34.57000 0.7739000 35.35000 0.7743000 -0.7759000     1.095000  
1 1 1 4  1  59 o 21.10000 0.7549000 21.34000 1.049000  20.86000 1.086000  0.4822000      1.510000  
1 1 1 4  1  60 o 14.61000 1.098000  16.50000 1.340000  12.72000 1.739000  3.782000       2.196000  
1 1 1 4  1  61 o 22.41000 0.7365000 22.31000 1.042000  22.51000 1.041000  -0.1998000     1.473000  
1 1 1 4  1  62 o 28.42000 0.6518000 28.66000 0.9084000 28.18000 0.9351000 0.4836000      1.304000  
1 1 1 4  1  63 o 5.286000 1.661000  5.361000 2.373000  5.210000 2.325000  0.1513000      3.322000  
1 1 1 4  1  64 o 6.207000 1.835000  6.257000 2.564000  6.157000 2.626000  0.1002000      3.670000  
1 1 1 4  1  65 o 10.95000 2.435000  10.54000 3.482000  11.35000 3.404000  -0.8082000     4.870000  
1 1 1 4  2  0  o 30.57000 0.4548000 30.57000 0.4548000 30.57000 0.4548000 -0.000000      0.000000  
1 1 1 4  2  1  f 46.92000 0.4177000 48.48000 0.6055000 45.35000 0.5755000 3.123000       0.8354000 
1 1 1 4  2  2  o 108.0000 0.8991000 107.3000 1.264000  108.6000 1.279000  -1.297000      1.798000  
1 1 1 4  2  3  o 191.7000 1.587000  190.7000 2.234000  192.6000 2.255000  -1.917000      3.174000  
1 1 1 4  2  4  o 132.5000 1.101000  131.9000 1.549000  133.1000 1.563000  -1.228000      2.201000  
1 1 1 4  2  5  o 133.8000 1.110000  133.1000 1.562000  134.4000 1.578000  -1.371000      2.221000  
1 1 1 4  2  6  o 313.4000 2.594000  310.3000 3.633000  316.5000 3.704000  -6.227000      5.189000  
1 1 1 4  2  7  o 154.7000 1.285000  153.7000 1.806000  155.7000 1.827000  -1.988000      2.569000  
1 1 1 4  2  8  o 108.5000 0.9041000 107.8000 1.270000  109.2000 1.287000  -1.416000      1.808000  
1 1 1 4  2  9  f 90.63000 0.7864000 90.23000 0.9592000 91.03000 1.247000  -0.7999000     1.573000  
1 1 1 4  2  10 o 111.0000 0.9510000 113.8000 1.202000  108.1000 1.474000  5.669000       1.902000  
1 1 1 4  2  11 o 189.3000 1.616000  190.6000 1.997000  187.9000 2.541000  2.785000       3.232000  
1 1 1 4  2  12 o 180.9000 1.499000  183.2000 2.148000  178.5000 2.093000  4.699000       2.999000  
1 1 1 4  2  13 o 77.66000 0.6600000 77.98000 0.9380000 77.34000 0.9288000 0.6427000      1.320000  
1 1 1 4  2  14 o 282.1000 2.524000  284.5000 3.844000  279.7000 3.272000  4.813000       5.048000  
1 1 1 4  2  15 o 181.1000 1.843000  181.0000 3.008000  181.3000 2.129000  -0.3780000     3.685000  
1 1 1 4  2  16 o 223.2000 2.270000  224.8000 3.725000  221.6000 2.595000  3.144000       4.539000  
1 1 1 4  2  17 o 181.7000 1.554000  180.2000 2.443000  183.2000 1.922000  -2.982000      3.109000  
1 1 1 4  2  18 o 38.22000 0.5870000 41.55000 0.9126000 34.88000 0.7385000 6.671000       1.174000  
1 1 1 4  2  19 o 215.3000 2.526000  215.1000 3.568000  215.5000 3.575000  -0.3998000     5.051000  
1 1 1 4  2  20 o 345.5000 3.306000  347.0000 4.694000  344.1000 4.656000  2.860000       6.612000  
1 1 1 4  2  21 o 254.2000 2.273000  253.7000 3.432000  254.7000 2.982000  -0.9675000     4.546000  
1 1 1 4  2  22 o 144.2000 1.389000  141.4000 1.927000  146.9000 2.002000  -5.553000      2.778000  
1 1 1 4  2  23 o 57.24000 0.6818000 56.85000 1.050000  57.63000 0.8697000 -0.7764000     1.364000  
1 1 1 4  2  24 o 49.46000 0.4839000 48.57000 0.6781000 50.35000 0.6904000 -1.785000      0.9677000 
1 1 1 4  2  25 o 147.1000 1.325000  147.6000 1.741000  146.6000 1.997000  1.062000       2.649000  
1 1 1 4  2  26 o 115.9000 1.201000  118.9000 1.991000  112.8000 1.344000  6.028000       2.402000  
1 1 1 4  2  27 o 42.63000 0.4462000 42.90000 0.6312000 42.36000 0.6308000 0.5373000      0.8924000 
1 1 1 4  2  28 o 74.28000 0.6955000 75.62000 0.9283000 72.94000 1.036000  2.678000       1.391000  
1 1 1 4  2  29 o 60.36000 0.5508000 59.96000 0.7747000 60.75000 0.7831000 -0.7874000     1.102000  
1 1 1 4  2  30 o 234.3000 1.945000  232.5000 2.731000  236.0000 2.770000  -3.514000      3.890000  
1 1 1 4  2  31 o 20.72000 0.7600000 21.05000 0.9390000 20.39000 1.195000  0.6604000      1.520000  
1 1 1 4  2  32 o 62.25000 0.6181000 61.27000 0.9242000 63.22000 0.8210000 -1.950000      1.236000  
1 1 1 4  2  33 o 111.9000 0.9484000 112.1000 1.345000  111.6000 1.338000  0.5444000      1.897000  
1 1 1 4  2  34 o 180.7000 1.739000  179.1000 2.440000  182.3000 2.477000  -3.123000      3.477000  
1 1 1 4  2  35 o 93.66000 0.8069000 94.05000 1.144000  93.28000 1.138000  0.7721000      1.614000  
1 1 1 4  2  36 o 64.37000 0.6882000 65.56000 0.9868000 63.18000 0.9596000 2.377000       1.376000  
1 1 1 4  2  37 o 12.66000 1.274000  11.88000 1.866000  13.44000 1.736000  -1.562000      2.549000  
1 1 1 4  2  38 o 48.73000 0.5962000 48.73000 0.8502000 48.73000 0.8361000 0.1148000E-02  1.192000  
1 1 1 4  2  39 o 15.38000 1.367000  11.96000 2.150000  18.80000 1.688000  -6.841000      2.733000  
1 1 1 4  2  40 o 68.84000 0.7307000 69.09000 1.035000  68.60000 1.032000  0.4924000      1.461000  
1 1 1 4  2  41 o 103.0000 0.8791000 102.5000 1.239000  103.4000 1.248000  -0.8586000     1.758000  
1 1 1 4  2  42 o 67.42000 0.7074000 68.54000 1.010000  66.30000 0.9908000 2.242000       1.415000  
1 1 1 4  2  43 o 55.06000 0.6193000 55.43000 0.8750000 54.69000 0.8766000 0.7333000      1.239000  
1 1 1 4  2  44 o 48.65000 0.5473000 48.61000 0.7176000 48.70000 0.8266000 -0.9449000E-01 1.095000  
1 1 1 4  2  45 o 12.52000 1.050000  12.66000 1.568000  12.37000 1.397000  0.2939000      2.100000  
1 1 1 4  2  46 o 39.17000 0.4796000 38.46000 0.6773000 39.87000 0.6792000 -1.406000      0.9592000 
1 1 1 4  2  47 o 37.27000 0.4801000 37.16000 0.6776000 37.39000 0.6803000 -0.2348000     0.9602000 
1 1 1 4  2  48 o 52.55000 0.5265000 52.83000 0.7461000 52.28000 0.7432000 0.5456000      1.053000  
1 1 1 4  2  49 o 26.27000 0.5448000 26.07000 0.7754000 26.47000 0.7655000 -0.3990000     1.090000  
1 1 1 4  2  50 o 4.690000 1.427000  5.174000 2.123000  4.206000 1.908000  0.9678000      2.854000  
1 1 1 4  2  51 o 17.63000 0.8529000 17.80000 1.208000  17.46000 1.205000  0.3413000      1.706000  
1 1 1 4  2  52 o 26.34000 0.6627000 26.09000 0.9530000 26.59000 0.9211000 -0.5028000     1.325000  
1 1 1 4  2  53 o 47.19000 0.5601000 47.23000 0.7389000 47.15000 0.8418000 0.7558000E-01  1.120000  
1 1 1 4  2  54 o 16.91000 0.9475000 16.22000 1.393000  17.60000 1.284000  -1.372000      1.895000  
1 1 1 4  2  55 o 26.25000 0.6918000 26.12000 0.9729000 26.38000 0.9838000 -0.2649000     1.384000  
1 1 1 4  2  56 o 37.31000 0.5308000 37.04000 0.7561000 37.59000 0.7452000 -0.5486000     1.062000  
1 1 1 4  2  57 o 24.99000 0.7232000 24.67000 1.025000  25.32000 1.020000  -0.6553000     1.446000  
1 1 1 4  2  58 o 16.06000 0.9271000 15.40000 1.365000  16.72000 1.255000  -1.315000      1.854000  
1 1 1 4  2  59 o 15.12000 1.020000  16.20000 1.323000  14.04000 1.553000  2.169000       2.040000  
1 1 1 4  2  60 o 27.66000 0.6332000 27.42000 0.8994000 27.89000 0.8917000 -0.4644000     1.266000  
1 1 1 4  2  61 o 8.277000 1.636000  10.15000 2.183000  6.402000 2.437000  3.751000       3.271000  
1 1 1 4  2  62 o 16.00000 1.140000  15.84000 1.643000  16.16000 1.580000  -0.3158000     2.280000  
1 1 1 4  2  63 o 10.73000 1.705000  12.75000 2.132000  8.720000 2.660000  4.029000       3.409000  
1 1 1 4  2  64 o 16.60000 1.875000  13.84000 3.314000  19.35000 1.756000  -5.516000      3.751000  
1 1 1 4  2  65 o 9.371000 3.637000  9.371000 3.637000  ?        ?         ?              ?         
1 1 1 4  3  0  o 91.46000 1.082000  91.46000 1.082000  91.46000 1.082000  0.000000       0.000000  
1 1 1 4  3  1  o 24.09000 0.3135000 22.97000 0.4444000 25.20000 0.4424000 -2.227000      0.6271000 
1 1 1 4  3  2  o 220.2000 1.823000  218.3000 2.556000  222.2000 2.600000  -3.919000      3.646000  
1 1 1 4  3  3  o 74.44000 0.6285000 75.49000 0.9010000 73.38000 0.8764000 2.109000       1.257000  
1 1 1 4  3  4  o 410.7000 3.402000  408.0000 4.779000  413.4000 4.843000  -5.402000      6.804000  
1 1 1 4  3  5  o 199.5000 1.653000  198.0000 2.319000  201.1000 2.355000  -3.127000      3.305000  
1 1 1 4  3  6  o 120.5000 1.158000  122.9000 1.669000  118.1000 1.606000  4.824000       2.316000  
1 1 1 4  3  7  o 115.4000 0.9608000 115.9000 1.365000  114.8000 1.353000  1.086000       1.922000  
1 1 1 4  3  8  o 73.21000 0.6421000 72.48000 0.7779000 73.93000 1.022000  -1.451000      1.284000  
1 1 1 4  3  9  o 30.25000 0.3471000 31.18000 0.4333000 29.32000 0.5423000 1.856000       0.6942000 
1 1 1 4  3  10 o 223.4000 1.905000  225.8000 2.363000  221.0000 2.988000  4.793000       3.810000  
1 1 1 4  3  11 o 55.21000 0.5018000 55.10000 0.6137000 55.31000 0.7940000 -0.2160000     1.004000  
1 1 1 4  3  12 o 107.0000 0.9221000 107.9000 1.141000  106.1000 1.449000  1.768000       1.844000  
1 1 1 4  3  13 o 358.8000 3.205000  359.5000 4.854000  358.2000 4.187000  1.316000       6.410000  
1 1 1 4  3  14 o 301.9000 3.068000  304.4000 5.039000  299.5000 3.502000  4.847000       6.137000  
1 1 1 4  3  15 o 186.7000 1.903000  187.8000 3.120000  185.5000 2.178000  2.246000       3.805000  
1 1 1 4  3  16 o 232.4000 1.993000  234.3000 3.171000  230.6000 2.416000  3.634000       3.986000  
1 1 1 4  3  17 o 214.3000 2.171000  212.6000 3.528000  216.0000 2.530000  -3.456000      4.341000  
1 1 1 4  3  18 o 119.5000 1.236000  121.7000 2.044000  117.3000 1.391000  4.349000       2.472000  
1 1 1 4  3  19 o 207.3000 1.776000  207.6000 2.811000  207.1000 2.172000  0.5345000      3.553000  
1 1 1 4  3  20 o 442.7000 4.235000  444.0000 6.005000  441.5000 5.972000  2.516000       8.469000  
1 1 1 4  3  21 o 158.5000 1.523000  158.8000 2.158000  158.2000 2.149000  0.5766000      3.045000  
1 1 1 4  3  22 o 68.79000 0.6265000 68.32000 0.9864000 69.26000 0.7728000 -0.9325000     1.253000  
1 1 1 4  3  23 o 259.1000 2.772000  257.0000 4.269000  261.2000 3.538000  -4.182000      5.544000  
1 1 1 4  3  24 o 144.9000 1.396000  145.0000 1.974000  144.8000 1.975000  0.1327000      2.792000  
1 1 1 4  3  25 o 198.6000 1.649000  196.4000 2.306000  200.9000 2.356000  -4.478000      3.297000  
1 1 1 4  3  26 o 28.30000 0.4412000 29.42000 0.6108000 27.19000 0.6367000 2.233000       0.8823000 
1 1 1 4  3  27 o 149.5000 1.245000  148.0000 1.744000  151.0000 1.779000  -3.055000      2.491000  
1 1 1 4  3  28 o 93.04000 0.7905000 92.90000 1.117000  93.19000 1.119000  -0.2901000     1.581000  
1 1 1 4  3  29 f 43.41000 0.4592000 43.41000 0.6490000 43.40000 0.6499000 0.9727000E-02  0.9184000 
1 1 1 4  3  30 o 39.46000 0.5890000 37.16000 0.7300000 41.77000 0.9245000 -4.607000      1.178000  
1 1 1 4  3  31 o 47.29000 0.5571000 46.41000 0.7831000 48.17000 0.7927000 -1.760000      1.114000  
1 1 1 4  3  32 o 122.3000 1.028000  121.5000 1.444000  123.2000 1.464000  -1.756000      2.056000  
1 1 1 4  3  33 o 60.20000 0.7507000 61.79000 1.174000  58.62000 0.9355000 3.179000       1.501000  
1 1 1 4  3  34 o 114.8000 0.9695000 114.0000 1.363000  115.6000 1.379000  -1.541000      1.939000  
1 1 1 4  3  35 o 116.5000 1.396000  115.5000 1.959000  117.4000 1.989000  -1.890000      2.792000  
1 1 1 4  3  36 o 77.58000 0.7912000 76.48000 1.106000  78.68000 1.132000  -2.200000      1.582000  
1 1 1 4  3  37 o 74.62000 0.7642000 73.91000 1.075000  75.34000 1.087000  -1.431000      1.528000  
1 1 1 4  3  38 o 93.52000 0.9300000 91.12000 1.288000  95.92000 1.342000  -4.807000      1.860000  
1 1 1 4  3  39 o 69.10000 0.6383000 69.33000 0.9070000 68.86000 0.8985000 0.4699000      1.277000  
1 1 1 4  3  40 o 17.87000 0.8561000 17.77000 1.111000  17.98000 1.303000  -0.2017000     1.712000  
1 1 1 4  3  41 o 55.76000 0.6330000 56.61000 0.9011000 54.91000 0.8891000 1.699000       1.266000  
1 1 1 4  3  42 o 33.31000 0.4882000 33.15000 0.6959000 33.46000 0.6849000 -0.3058000     0.9764000 
1 1 1 4  3  43 f 40.39000 0.5582000 41.23000 0.7884000 39.54000 0.7905000 1.697000       1.116000  
1 1 1 4  3  44 o 55.70000 0.6222000 55.35000 0.8764000 56.05000 0.8835000 -0.6998000     1.244000  
1 1 1 4  3  45 o 45.61000 0.5633000 45.07000 0.7955000 46.16000 0.7977000 -1.086000      1.127000  
1 1 1 4  3  46 o 6.198000 1.429000  8.003000 2.060000  4.393000 1.982000  3.610000       2.859000  
1 1 1 4  3  47 o 18.93000 0.7167000 19.15000 1.071000  18.71000 0.9526000 0.4381000      1.433000  
1 1 1 4  3  48 o 18.42000 0.6970000 17.29000 1.043000  19.55000 0.9245000 -2.254000      1.394000  
1 1 1 4  3  49 o 63.65000 0.5934000 63.76000 0.8410000 63.54000 0.8374000 0.2195000      1.187000  
1 1 1 4  3  50 o 6.315000 1.601000  5.782000 2.301000  6.848000 2.227000  -1.066000      3.202000  
1 1 1 4  3  51 f 14.74000 1.005000  14.86000 1.437000  14.62000 1.405000  0.2352000      2.010000  
1 1 1 4  3  52 o 8.158000 1.514000  9.665000 1.968000  6.651000 2.302000  3.014000       3.028000  
1 1 1 4  3  53 o 5.323000 1.584000  5.070000 2.196000  5.575000 2.282000  -0.5045000     3.167000  
1 1 1 4  3  54 o 23.72000 0.6188000 23.73000 0.8692000 23.71000 0.8811000 0.1426000E-01  1.238000  
1 1 1 4  3  55 o 7.974000 1.586000  6.600000 2.333000  9.348000 2.148000  -2.747000      3.172000  
1 1 1 4  3  56 o 21.70000 0.8058000 22.02000 1.104000  21.38000 1.174000  0.6377000      1.612000  
1 1 1 4  3  57 o 14.85000 0.9810000 14.72000 1.388000  14.97000 1.387000  -0.2510000     1.962000  
1 1 1 4  3  58 o 17.95000 0.9679000 18.38000 1.333000  17.53000 1.403000  0.8471000      1.936000  
1 1 1 4  3  59 o 34.06000 0.5702000 33.92000 0.8096000 34.19000 0.8032000 -0.2698000     1.140000  
1 1 1 4  3  60 o 11.87000 1.298000  11.89000 1.829000  11.85000 1.843000  0.4221000E-01  2.597000  
1 1 1 4  3  61 o 31.36000 0.7359000 30.59000 1.204000  32.13000 0.8460000 -1.531000      1.472000  
1 1 1 4  3  62 o 6.465000 1.864000  6.509000 2.727000  6.421000 2.543000  0.8810000E-01  3.729000  
1 1 1 4  3  63 o 8.501000 2.217000  8.655000 3.346000  8.346000 2.909000  0.3088000      4.434000  
1 1 1 4  3  64 o 29.11000 1.167000  28.44000 1.932000  29.78000 1.312000  -1.340000      2.335000  
1 1 1 4  3  65 o 25.37000 2.439000  ?        ?         25.37000 2.439000  ?              ?         
1 1 1 4  4  0  f 25.27000 0.4448000 25.27000 0.4448000 25.27000 0.4448000 0.000000       0.000000  
1 1 1 4  4  1  o 193.5000 1.602000  192.4000 2.253000  194.5000 2.278000  -2.144000      3.204000  
1 1 1 4  4  2  o 162.0000 1.343000  161.8000 1.898000  162.1000 1.900000  -0.3165000     2.685000  
1 1 1 4  4  3  o 63.66000 0.5454000 64.14000 0.7770000 63.18000 0.7654000 0.9586000      1.091000  
1 1 1 4  4  4  o 151.8000 1.260000  150.3000 1.765000  153.4000 1.799000  -3.107000      2.520000  
1 1 1 4  4  5  o 183.0000 1.518000  181.3000 2.128000  184.6000 2.165000  -3.282000      3.035000  
1 1 1 4  4  6  o 432.0000 3.580000  429.0000 5.030000  435.0000 5.095000  -5.993000      7.160000  
1 1 1 4  4  7  o 64.93000 0.6002000 64.51000 0.7809000 65.34000 0.9118000 -0.8240000     1.200000  
1 1 1 4  4  8  o 88.97000 0.8093000 87.95000 1.046000  89.98000 1.235000  -2.033000      1.619000  
1 1 1 4  4  9  o 191.0000 1.634000  191.5000 2.010000  190.5000 2.577000  0.9476000      3.268000  
1 1 1 4  4  10 o 191.4000 1.639000  190.5000 1.995000  192.3000 2.602000  -1.830000      3.278000  
1 1 1 4  4  11 o 106.2000 0.9578000 107.0000 1.264000  105.5000 1.439000  1.463000       1.916000  
1 1 1 4  4  12 o 279.6000 2.313000  280.8000 3.285000  278.3000 3.257000  2.551000       4.626000  
1 1 1 4  4  13 o 404.1000 4.333000  410.5000 6.798000  397.8000 5.373000  12.66000       8.665000  
1 1 1 4  4  14 o 223.3000 2.269000  224.6000 3.719000  221.9000 2.600000  2.672000       4.538000  
1 1 1 4  4  15 o 379.4000 3.245000  381.2000 5.150000  377.5000 3.950000  3.743000       6.491000  
1 1 1 4  4  16 o 154.7000 1.562000  149.6000 2.494000  159.9000 1.882000  -10.37000      3.124000  
1 1 1 4  4  17 o 310.3000 3.161000  314.3000 5.205000  306.4000 3.587000  7.833000       6.321000  
1 1 1 4  4  18 o 340.2000 2.912000  342.5000 4.628000  338.0000 3.536000  4.490000       5.825000  
1 1 1 4  4  19 o 159.2000 1.366000  157.5000 2.144000  160.9000 1.692000  -3.380000      2.732000  
1 1 1 4  4  20 o 230.0000 1.972000  231.6000 3.134000  228.5000 2.394000  3.039000       3.944000  
1 1 1 4  4  21 o 143.0000 1.687000  143.4000 2.391000  142.6000 2.380000  0.8153000      3.374000  
1 1 1 4  4  22 o 30.07000 0.5779000 29.09000 0.9085000 31.04000 0.7146000 -1.950000      1.156000  
1 1 1 4  4  23 o 103.0000 0.8968000 103.0000 1.418000  103.1000 1.098000  -0.6463000E-01 1.794000  
1 1 1 4  4  24 o 166.7000 1.960000  ?        ?         166.7000 1.960000  ?              ?         
1 1 1 4  4  25 o 79.67000 0.8351000 77.90000 1.343000  81.43000 0.9931000 -3.532000      1.670000  
1 1 1 4  4  26 o 100.5000 0.9160000 99.17000 1.370000  101.9000 1.217000  -2.728000      1.832000  
1 1 1 4  4  27 o 127.3000 1.066000  125.9000 1.491000  128.7000 1.523000  -2.807000      2.131000  
1 1 1 4  4  28 o 54.68000 0.6571000 51.08000 0.9864000 58.29000 0.8684000 -7.208000      1.314000  
1 1 1 4  4  29 o 219.1000 1.820000  218.0000 2.561000  220.2000 2.586000  -2.205000      3.640000  
1 1 1 4  4  30 o 64.01000 0.5807000 63.69000 0.8172000 64.32000 0.8252000 -0.6385000     1.161000  
1 1 1 4  4  31 o 59.92000 0.5535000 59.09000 0.7763000 60.74000 0.7891000 -1.649000      1.107000  
1 1 1 4  4  32 o 37.74000 0.5506000 35.46000 0.7873000 40.02000 0.7698000 -4.563000      1.101000  
1 1 1 4  4  33 o 131.8000 1.569000  126.1000 2.127000  137.6000 2.306000  -11.47000      3.137000  
1 1 1 4  4  34 f 115.6000 1.127000  116.0000 1.599000  115.2000 1.589000  0.8261000      2.254000  
1 1 1 4  4  35 o 74.46000 0.6628000 73.76000 0.9276000 75.16000 0.9468000 -1.401000      1.326000  
1 1 1 4  4  36 o 12.69000 1.190000  12.07000 1.776000  13.31000 1.585000  -1.237000      2.380000  
1 1 1 4  4  37 o 86.55000 0.8644000 86.96000 1.231000  86.14000 1.214000  0.8148000      1.729000  
1 1 1 4  4  38 o 80.02000 0.8127000 79.37000 1.146000  80.66000 1.153000  -1.288000      1.625000  
1 1 1 4  4  39 o 31.24000 0.6328000 31.45000 0.8958000 31.04000 0.8940000 0.4135000      1.266000  
1 1 1 4  4  40 o 80.17000 0.7075000 79.87000 0.9972000 80.48000 1.004000  -0.6128000     1.415000  
1 1 1 4  4  41 o 33.74000 0.5339000 34.07000 0.6934000 33.40000 0.8119000 0.6730000      1.068000  
1 1 1 4  4  42 o 42.03000 0.5535000 41.63000 0.7769000 42.44000 0.7887000 -0.8090000     1.107000  
1 1 1 4  4  43 o 47.05000 0.4974000 46.81000 0.7013000 47.29000 0.7055000 -0.4795000     0.9948000 
1 1 1 4  4  44 o 118.5000 1.159000  119.4000 1.650000  117.6000 1.628000  1.796000       2.318000  
1 1 1 4  4  45 o 33.47000 0.5214000 32.82000 0.6888000 34.12000 0.7829000 -1.299000      1.043000  
1 1 1 4  4  46 o 40.10000 0.4810000 39.87000 0.6820000 40.33000 0.6784000 -0.4566000     0.9620000 
1 1 1 4  4  47 o 60.69000 0.5711000 60.82000 0.8099000 60.57000 0.8055000 0.2493000      1.142000  
1 1 1 4  4  48 o 15.02000 0.9641000 16.22000 1.277000  13.83000 1.444000  2.387000       1.928000  
1 1 1 4  4  49 o 19.34000 0.6859000 19.46000 0.9885000 19.22000 0.9512000 0.2391000      1.372000  
1 1 1 4  4  50 o 18.88000 0.7909000 18.73000 1.139000  19.04000 1.097000  -0.3036000     1.582000  
1 1 1 4  4  51 o 26.37000 0.5557000 25.91000 0.7999000 26.82000 0.7717000 -0.9072000     1.111000  
1 1 1 4  4  52 o 25.07000 0.6670000 24.75000 0.9652000 25.40000 0.9208000 -0.6555000     1.334000  
1 1 1 4  4  53 o 13.28000 0.9908000 13.29000 1.404000  13.27000 1.398000  0.1388000E-01  1.982000  
1 1 1 4  4  54 f 17.72000 0.7711000 17.93000 1.069000  17.51000 1.112000  0.4163000      1.542000  
1 1 1 4  4  55 o 7.600000 1.604000  7.779000 2.246000  7.421000 2.292000  0.3582000      3.209000  
1 1 1 4  4  56 o 9.333000 1.613000  8.088000 2.299000  10.58000 2.263000  -2.489000      3.226000  
1 1 1 4  4  57 o 26.71000 0.7084000 26.63000 0.9909000 26.79000 1.013000  -0.1592000     1.417000  
1 1 1 4  4  58 f 24.72000 0.7135000 25.41000 1.057000  24.04000 0.9581000 1.369000       1.427000  
1 1 1 4  4  59 o 19.55000 1.015000  20.00000 1.525000  19.10000 1.338000  0.9002000      2.029000  
1 1 1 4  4  60 o 14.76000 1.081000  14.35000 1.676000  15.17000 1.364000  -0.8246000     2.161000  
1 1 1 4  4  61 o 33.59000 0.7160000 32.95000 1.143000  34.23000 0.8623000 -1.281000      1.432000  
1 1 1 4  4  62 o 8.170000 1.946000  9.897000 2.821000  6.444000 2.682000  3.453000       3.893000  
1 1 1 4  4  63 o 19.19000 1.571000  18.78000 2.608000  19.60000 1.750000  -0.8264000     3.141000  
1 1 1 4  4  64 o 13.28000 3.901000  ?        ?         13.28000 3.901000  ?              ?         
1 1 1 4  4  65 o 15.76000 4.013000  ?        ?         15.76000 4.013000  ?              ?         
1 1 1 4  5  0  o 68.83000 0.8280000 68.83000 0.8280000 68.83000 0.8280000 -0.000000      0.000000  
1 1 1 4  5  1  o 116.1000 0.9668000 116.3000 1.369000  116.0000 1.366000  0.3006000      1.934000  
1 1 1 4  5  2  o 150.3000 1.246000  150.4000 1.763000  150.3000 1.762000  0.1060000      2.493000  
1 1 1 4  5  3  o 245.0000 2.028000  242.3000 2.838000  247.6000 2.897000  -5.348000      4.056000  
1 1 1 4  5  4  f 312.8000 2.591000  311.6000 3.648000  313.9000 3.679000  -2.327000      5.181000  
1 1 1 4  5  5  o 204.7000 1.695000  201.4000 2.359000  208.0000 2.436000  -6.640000      3.390000  
1 1 1 4  5  6  o 325.0000 2.781000  323.9000 3.390000  326.1000 4.410000  -2.199000      5.563000  
1 1 1 4  5  7  o 145.6000 1.246000  146.6000 1.539000  144.5000 1.958000  2.128000       2.491000  
1 1 1 4  5  8  o 140.1000 1.198000  141.5000 1.486000  138.7000 1.881000  2.795000       2.397000  
1 1 1 4  5  9  o 54.73000 0.5567000 54.17000 0.7812000 55.28000 0.7933000 -1.107000      1.113000  
1 1 1 4  5  10 o 142.3000 1.222000  141.6000 1.488000  143.0000 1.940000  -1.456000      2.445000  
1 1 1 4  5  11 o 217.2000 1.798000  220.5000 2.580000  214.0000 2.506000  6.489000       3.597000  
1 1 1 4  5  12 o 500.9000 4.790000  504.8000 6.827000  496.9000 6.721000  7.877000       9.580000  
1 1 1 4  5  13 o 312.7000 2.988000  314.6000 4.251000  310.8000 4.199000  3.812000       5.975000  
1 1 1 4  5  14 o 176.7000 1.516000  177.3000 2.405000  176.1000 1.847000  1.166000       3.032000  
1 1 1 4  5  15 o 265.2000 2.695000  266.0000 4.411000  264.5000 3.097000  1.451000       5.389000  
1 1 1 4  5  16 o 280.0000 2.846000  281.4000 4.667000  278.6000 3.260000  2.843000       5.693000  
1 1 1 4  5  17 o 225.5000 1.936000  227.2000 3.078000  223.8000 2.349000  3.403000       3.872000  
1 1 1 4  5  18 o 223.7000 2.142000  222.4000 3.013000  225.1000 3.046000  -2.644000      4.284000  
1 1 1 4  5  19 o 129.0000 1.391000  129.2000 2.158000  128.8000 1.758000  0.3717000      2.783000  
1 1 1 4  5  20 o 94.60000 0.9952000 97.82000 1.660000  91.39000 1.098000  6.426000       1.990000  
1 1 1 4  5  21 o 34.54000 0.5230000 35.84000 0.8920000 33.24000 0.5464000 2.604000       1.046000  
1 1 1 4  5  22 o 48.29000 0.5442000 48.22000 0.7723000 48.35000 0.7670000 -0.1310000     1.088000  
1 1 1 4  5  23 o 147.6000 1.421000  145.7000 1.987000  149.4000 2.033000  -3.679000      2.842000  
1 1 1 4  5  24 o 123.9000 1.069000  123.0000 1.681000  124.9000 1.322000  -1.948000      2.139000  
1 1 1 4  5  25 o 60.49000 0.6643000 58.32000 1.062000  62.66000 0.7988000 -4.337000      1.329000  
1 1 1 4  5  26 o 69.68000 0.7903000 68.28000 1.205000  71.08000 1.022000  -2.793000      1.581000  
1 1 1 4  5  27 o 63.05000 0.6121000 61.88000 0.9133000 64.23000 0.8152000 -2.346000      1.224000  
1 1 1 4  5  28 o 42.13000 0.4686000 42.21000 0.7378000 42.05000 0.5779000 0.1585000      0.9372000 
1 1 1 4  5  29 o 103.0000 0.9399000 100.2000 1.391000  105.9000 1.264000  -5.722000      1.880000  
1 1 1 4  5  30 o 122.3000 1.110000  121.7000 1.673000  122.8000 1.458000  -1.129000      2.220000  
1 1 1 4  5  31 o 148.1000 1.428000  148.1000 2.022000  148.0000 2.018000  0.7973000E-01  2.856000  
1 1 1 4  5  32 o 84.02000 0.7899000 82.52000 1.178000  85.52000 1.052000  -3.002000      1.580000  
1 1 1 4  5  33 o 187.4000 1.802000  187.2000 2.545000  187.7000 2.551000  -0.4501000     3.604000  
1 1 1 4  5  34 o 75.40000 0.7207000 75.57000 0.9466000 75.23000 1.087000  0.3436000      1.441000  
1 1 1 4  5  35 o 36.50000 0.6210000 36.10000 0.9675000 36.89000 0.7787000 -0.7859000     1.242000  
1 1 1 4  5  36 o 79.63000 0.8030000 79.27000 1.135000  79.99000 1.137000  -0.7192000     1.606000  
1 1 1 4  5  37 o 60.37000 0.5692000 60.51000 0.8071000 60.23000 0.8030000 0.2756000      1.138000  
1 1 1 4  5  38 o 98.76000 0.8476000 99.18000 1.204000  98.34000 1.193000  0.8438000      1.695000  
1 1 1 4  5  39 o 54.46000 0.5484000 54.97000 0.7786000 53.94000 0.7725000 1.029000       1.097000  
1 1 1 4  5  40 f 62.04000 0.6657000 61.96000 0.9463000 62.11000 0.9366000 -0.1467000     1.331000  
1 1 1 4  5  41 o 23.59000 0.5911000 24.98000 0.7589000 22.20000 0.9066000 2.785000       1.182000  
1 1 1 4  5  42 o 36.83000 0.5117000 36.95000 0.6661000 36.70000 0.7770000 0.2436000      1.023000  
1 1 1 4  5  43 o 25.44000 0.6122000 25.72000 0.8437000 25.15000 0.8873000 0.5689000      1.224000  
1 1 1 4  5  44 o 67.51000 0.6133000 67.21000 0.8652000 67.81000 0.8694000 -0.5954000     1.227000  
1 1 1 4  5  45 o 10.51000 1.322000  10.73000 1.815000  10.29000 1.923000  0.4420000      2.644000  
1 1 1 4  5  46 o 27.21000 0.5528000 27.49000 0.7215000 26.93000 0.8377000 0.5604000      1.106000  
1 1 1 4  5  47 o 17.34000 0.7013000 17.77000 0.9654000 16.91000 1.018000  0.8513000      1.403000  
1 1 1 4  5  48 o 46.33000 0.4984000 46.35000 0.7031000 46.31000 0.7064000 0.4451000E-01  0.9967000 
1 1 1 4  5  49 o 26.72000 0.6217000 26.33000 0.9000000 27.10000 0.8580000 -0.7697000     1.243000  
1 1 1 4  5  50 o 21.78000 0.6646000 22.66000 0.9729000 20.91000 0.9058000 1.750000       1.329000  
1 1 1 4  5  51 o 11.17000 1.310000  10.53000 1.985000  11.81000 1.712000  -1.280000      2.621000  
1 1 1 4  5  52 o 23.93000 0.6065000 24.23000 0.8522000 23.64000 0.8631000 0.5962000      1.213000  
1 1 1 4  5  53 o 17.36000 0.7783000 17.11000 1.121000  17.61000 1.080000  -0.4966000     1.557000  
1 1 1 4  5  54 o 17.24000 0.7994000 17.37000 1.125000  17.12000 1.137000  0.2498000      1.599000  
1 1 1 4  5  55 o 28.08000 0.6191000 27.91000 0.9384000 28.25000 0.8078000 -0.3399000     1.238000  
1 1 1 4  5  56 o 18.62000 0.8272000 18.69000 1.240000  18.56000 1.095000  0.1343000      1.654000  
1 1 1 4  5  57 o 14.71000 1.107000  14.23000 1.596000  15.19000 1.534000  -0.9590000     2.214000  
1 1 1 4  5  58 o 19.71000 0.8987000 20.19000 1.234000  19.23000 1.307000  0.9595000      1.797000  
1 1 1 4  5  59 o 19.74000 0.8547000 20.10000 1.299000  19.38000 1.111000  0.7187000      1.709000  
1 1 1 4  5  60 o 9.467000 2.197000  9.533000 3.436000  9.401000 2.739000  0.1328000      4.394000  
1 1 1 4  5  61 o 12.70000 1.543000  11.68000 2.567000  13.72000 1.713000  -2.049000      3.086000  
1 1 1 4  5  62 o 7.950000 2.334000  8.079000 3.328000  7.821000 3.275000  0.2579000      4.669000  
1 1 1 4  5  63 o 8.685000 3.638000  ?        ?         8.685000 3.638000  ?              ?         
1 1 1 4  5  64 o 43.08000 1.823000  ?        ?         43.08000 1.823000  ?              ?         
1 1 1 4  5  65 o 11.93000 4.273000  ?        ?         11.93000 4.273000  ?              ?         
1 1 1 4  6  0  o 120.1000 1.413000  120.1000 1.413000  120.1000 1.413000  -0.000000      0.000000  
1 1 1 4  6  1  o 182.7000 1.514000  183.7000 2.152000  181.7000 2.129000  2.024000       3.028000  
1 1 1 4  6  2  o 92.72000 0.7765000 92.17000 1.092000  93.27000 1.105000  -1.102000      1.553000  
1 1 1 4  6  3  o 108.8000 0.9085000 108.3000 1.280000  109.3000 1.290000  -1.011000      1.817000  
1 1 1 4  6  4  o 34.27000 0.3524000 33.95000 0.4974000 34.60000 0.4992000 -0.6531000     0.7047000 
1 1 1 4  6  5  o 186.0000 1.590000  186.4000 1.952000  185.6000 2.511000  0.8087000      3.180000  
1 1 1 4  6  6  o 348.7000 2.980000  348.7000 3.649000  348.7000 4.711000  -0.2319000E-02 5.959000  
1 1 1 4  6  7  o 235.3000 2.011000  235.1000 2.460000  235.5000 3.183000  -0.3621000     4.023000  
1 1 1 4  6  8  o 86.13000 0.7489000 85.85000 0.9141000 86.41000 1.187000  -0.5514000     1.498000  
1 1 1 4  6  9  o 348.8000 2.980000  348.2000 3.642000  349.3000 4.717000  -1.122000      5.959000  
1 1 1 4  6  10 o 182.4000 1.747000  182.1000 2.469000  182.7000 2.471000  -0.5796000     3.494000  
1 1 1 4  6  11 o 402.7000 3.848000  403.0000 5.445000  402.4000 5.439000  0.6160000      7.696000  
1 1 1 4  6  12 o 409.3000 3.912000  414.7000 5.603000  404.0000 5.459000  10.70000       7.823000  
1 1 1 4  6  13 o 385.0000 3.186000  385.9000 4.517000  384.1000 4.493000  1.774000       6.372000  
1 1 1 4  6  14 o 241.6000 2.313000  244.9000 3.314000  238.4000 3.226000  6.457000       4.625000  
1 1 1 4  6  15 o 152.7000 1.560000  153.9000 2.562000  151.5000 1.781000  2.404000       3.120000  
1 1 1 4  6  16 o 460.3000 4.401000  461.0000 6.235000  459.5000 6.214000  1.482000       8.803000  
1 1 1 4  6  17 o 82.65000 0.8709000 81.47000 1.412000  83.83000 1.019000  -2.369000      1.742000  
1 1 1 4  6  18 o 45.77000 0.4826000 45.44000 0.7674000 46.10000 0.5854000 -0.6520000     0.9652000 
1 1 1 4  6  19 o 120.5000 1.045000  121.5000 1.663000  119.6000 1.265000  1.987000       2.089000  
1 1 1 4  6  20 o 202.2000 1.733000  202.6000 2.745000  201.9000 2.118000  0.6814000      3.467000  
1 1 1 4  6  21 f 90.53000 0.7943000 90.64000 1.257000  90.43000 0.9707000 0.2030000      1.589000  
1 1 1 4  6  22 o 173.4000 1.701000  172.4000 2.867000  174.3000 1.830000  -1.940000      3.401000  
1 1 1 4  6  23 o 92.34000 0.9045000 89.70000 1.246000  94.97000 1.312000  -5.272000      1.809000  
1 1 1 4  6  24 o 124.1000 1.199000  121.7000 1.665000  126.5000 1.726000  -4.809000      2.399000  
1 1 1 4  6  25 o 37.90000 0.5365000 35.81000 0.8639000 39.98000 0.6363000 -4.175000      1.073000  
1 1 1 4  6  26 o 187.8000 1.840000  185.6000 3.092000  189.9000 1.996000  -4.255000      3.680000  
1 1 1 4  6  27 o 130.4000 1.329000  127.8000 2.142000  133.0000 1.574000  -5.198000      2.658000  
1 1 1 4  6  28 o 177.6000 1.596000  176.7000 2.404000  178.5000 2.100000  -1.812000      3.193000  
1 1 1 4  6  29 o 63.83000 0.6669000 65.07000 0.9565000 62.60000 0.9295000 2.469000       1.334000  
1 1 1 4  6  30 o 151.3000 1.305000  150.7000 2.060000  151.8000 1.603000  -1.064000      2.610000  
1 1 1 4  6  31 f 60.94000 0.6901000 59.52000 1.113000  62.36000 0.8166000 -2.840000      1.380000  
1 1 1 4  6  32 o 103.8000 1.083000  103.4000 1.766000  104.3000 1.255000  -0.9162000     2.166000  
1 1 1 4  6  33 o 79.45000 0.7544000 77.73000 1.123000  81.17000 1.007000  -3.445000      1.509000  
1 1 1 4  6  34 o 13.81000 1.217000  14.31000 1.855000  13.31000 1.575000  0.9946000      2.433000  
1 1 1 4  6  35 o 93.93000 1.041000  94.27000 1.623000  93.59000 1.305000  0.6868000      2.082000  
1 1 1 4  6  36 f 130.8000 1.189000  131.5000 1.806000  130.2000 1.546000  1.318000       2.377000  
1 1 1 4  6  37 o 122.6000 1.034000  122.3000 1.460000  122.9000 1.465000  -0.6188000     2.069000  
1 1 1 4  6  38 o 61.91000 0.5922000 61.71000 0.8360000 62.12000 0.8390000 -0.4047000     1.184000  
1 1 1 4  6  39 o 28.40000 0.5353000 27.37000 0.7711000 29.43000 0.7428000 -2.052000      1.071000  
1 1 1 4  6  40 o 56.66000 0.5423000 57.15000 0.7733000 56.17000 0.7606000 0.9784000      1.085000  
1 1 1 4  6  41 o 49.75000 0.5018000 49.89000 0.7124000 49.60000 0.7070000 0.2924000      1.004000  
1 1 1 4  6  42 o 34.31000 0.5317000 34.85000 0.7594000 33.78000 0.7445000 1.071000       1.063000  
1 1 1 4  6  43 o 83.96000 0.7913000 84.77000 1.043000  83.15000 1.191000  1.626000       1.583000  
1 1 1 4  6  44 o 31.75000 0.5690000 31.93000 0.7919000 31.57000 0.8174000 0.3579000      1.138000  
1 1 1 4  6  45 o 45.29000 0.4922000 45.29000 0.6972000 45.29000 0.6951000 -0.4093000E-02 0.9845000 
1 1 1 4  6  46 o 42.98000 0.5563000 42.68000 0.7819000 43.28000 0.7914000 -0.5991000     1.113000  
1 1 1 4  6  47 o 13.71000 0.9363000 12.80000 1.301000  14.63000 1.347000  -1.837000      1.873000  
1 1 1 4  6  48 o 35.18000 0.6297000 35.23000 0.9916000 35.13000 0.7764000 0.1019000      1.259000  
1 1 1 4  6  49 o 23.18000 0.6234000 23.32000 0.9382000 23.04000 0.8210000 0.2786000      1.247000  
1 1 1 4  6  50 o 18.53000 0.8414000 19.54000 1.241000  17.51000 1.136000  2.037000       1.683000  
1 1 1 4  6  51 o 11.33000 1.312000  10.71000 1.940000  11.96000 1.767000  -1.251000      2.625000  
1 1 1 4  6  52 o 26.96000 0.7028000 26.84000 1.177000  27.09000 0.7682000 -0.2586000     1.406000  
1 1 1 4  6  53 o 29.25000 0.5700000 28.32000 0.8851000 30.19000 0.7186000 -1.864000      1.140000  
1 1 1 4  6  54 o 19.34000 0.7659000 19.71000 1.163000  18.96000 0.9972000 0.7553000      1.532000  
1 1 1 4  6  55 o 20.03000 0.7645000 20.69000 1.145000  19.37000 1.013000  1.319000       1.529000  
1 1 1 4  6  56 o 17.07000 0.8911000 17.24000 1.353000  16.89000 1.160000  0.3518000      1.782000  
1 1 1 4  6  57 o 22.11000 0.7284000 22.64000 1.088000  21.59000 0.9692000 1.054000       1.457000  
1 1 1 4  6  58 o 4.337000 1.449000  3.990000 1.929000  4.683000 2.163000  -0.6930000     2.898000  
1 1 1 4  6  59 o 11.30000 1.897000  11.95000 2.585000  10.64000 2.778000  1.305000       3.795000  
1 1 1 4  6  60 o 22.88000 0.9292000 23.26000 1.480000  22.50000 1.124000  0.7581000      1.858000  
1 1 1 4  6  61 o 23.51000 2.071000  ?        ?         23.51000 2.071000  ?              ?         
1 1 1 4  6  62 o 24.30000 2.248000  ?        ?         24.30000 2.248000  ?              ?         
1 1 1 4  6  63 o 22.33000 2.604000  ?        ?         22.33000 2.604000  ?              ?         
1 1 1 4  6  64 o 16.75000 3.598000  ?        ?         16.75000 3.598000  ?              ?         
1 1 1 4  6  65 o 25.90000 2.640000  ?        ?         25.90000 2.640000  ?              ?         
1 1 1 4  7  0  o 148.7000 1.746000  148.7000 1.746000  148.7000 1.746000  -0.000000      0.000000  
1 1 1 4  7  1  o 192.0000 1.593000  189.8000 2.227000  194.1000 2.279000  -4.277000      3.186000  
1 1 1 4  7  2  o 88.32000 0.7413000 87.60000 1.040000  89.04000 1.056000  -1.439000      1.483000  
1 1 1 4  7  3  o 72.08000 0.6600000 73.32000 0.8809000 70.84000 0.9831000 2.487000       1.320000  
1 1 1 4  7  4  o 186.0000 1.594000  185.2000 1.940000  186.8000 2.529000  -1.688000      3.188000  
1 1 1 4  7  5  o 306.5000 2.623000  305.2000 3.194000  307.8000 4.160000  -2.581000      5.245000  
1 1 1 4  7  6  o 29.10000 0.4999000 26.32000 0.6973000 31.88000 0.7165000 -5.554000      0.9998000 
1 1 1 4  7  7  o 556.6000 4.781000  546.9000 5.724000  566.3000 7.659000  -19.43000      9.562000  
1 1 1 4  7  8  o 424.1000 3.624000  423.8000 4.434000  424.4000 5.734000  -0.6514000     7.248000  
1 1 1 4  7  9  o 236.0000 2.112000  234.5000 2.743000  237.4000 3.210000  -2.932000      4.223000  
1 1 1 4  7  10 o 160.9000 1.542000  163.4000 2.214000  158.4000 2.148000  5.023000       3.085000  
1 1 1 4  7  11 o 646.4000 6.185000  643.2000 8.705000  649.6000 8.790000  -6.361000      12.37000  
1 1 1 4  7  12 o 78.68000 0.7274000 77.95000 0.9423000 79.41000 1.108000  -1.456000      1.455000  
1 1 1 4  7  13 o 386.0000 3.691000  390.3000 5.281000  381.6000 5.159000  8.704000       7.383000  
1 1 1 4  7  14 o 91.52000 1.555000  91.52000 1.555000  ?        ?         ?              ?         
1 1 1 4  7  15 o 199.2000 1.947000  197.0000 3.272000  201.5000 2.113000  -4.452000      3.895000  
1 1 1 4  7  16 o 49.04000 0.6091000 49.04000 1.003000  49.04000 0.6917000 0.3815000E-04  1.218000  
1 1 1 4  7  17 o 403.1000 3.452000  405.7000 5.485000  400.4000 4.193000  5.244000       6.904000  
1 1 1 4  7  18 o 220.1000 1.889000  220.5000 2.993000  219.8000 2.306000  0.7643000      3.778000  
1 1 1 4  7  19 o 213.5000 1.827000  212.8000 2.881000  214.2000 2.248000  -1.338000      3.655000  
1 1 1 4  7  20 o 201.1000 1.721000  200.6000 2.718000  201.5000 2.112000  -0.8258000     3.442000  
1 1 1 4  7  21 o 172.2000 1.691000  171.1000 2.849000  173.4000 1.821000  -2.289000      3.382000  
1 1 1 4  7  22 o 51.12000 0.5192000 49.75000 0.7743000 52.48000 0.6918000 -2.740000      1.038000  
1 1 1 4  7  23 o 104.2000 0.9478000 104.0000 1.431000  104.4000 1.243000  -0.3747000     1.896000  
1 1 1 4  7  24 f 58.63000 0.6163000 55.42000 0.8320000 61.84000 0.9094000 -6.420000      1.233000  
1 1 1 4  7  25 o 185.2000 1.779000  180.8000 2.458000  189.6000 2.572000  -8.770000      3.557000  
1 1 1 4  7  26 o 18.48000 0.7929000 17.65000 1.132000  19.31000 1.110000  -1.667000      1.586000  
1 1 1 4  7  27 o 55.48000 0.7363000 ?        ?         55.48000 0.7363000 ?              ?         
1 1 1 4  7  28 o 123.8000 1.263000  121.4000 2.036000  126.2000 1.496000  -4.855000      2.527000  
1 1 1 4  7  29 o 63.67000 0.6213000 63.20000 0.9335000 64.13000 0.8201000 -0.9324000     1.243000  
1 1 1 4  7  30 o 110.2000 0.9601000 109.8000 1.515000  110.6000 1.180000  -0.8251000     1.920000  
1 1 1 4  7  31 o 186.3000 1.894000  184.0000 3.070000  188.7000 2.220000  -4.729000      3.789000  
1 1 1 4  7  32 o 105.4000 0.9684000 105.1000 1.463000  105.8000 1.269000  -0.6435000     1.937000  
1 1 1 4  7  33 o 144.4000 1.475000  142.2000 2.387000  146.6000 1.732000  -4.398000      2.949000  
1 1 1 4  7  34 o 104.4000 1.089000  103.8000 1.776000  105.0000 1.261000  -1.159000      2.178000  
1 1 1 4  7  35 o 116.1000 1.013000  115.7000 1.600000  116.5000 1.244000  -0.8275000     2.027000  
1 1 1 4  7  36 o 37.80000 0.5158000 37.12000 0.8120000 38.49000 0.6362000 -1.371000      1.032000  
1 1 1 4  7  37 o 52.82000 0.5580000 53.30000 0.8825000 52.34000 0.6832000 0.9583000      1.116000  
1 1 1 4  7  38 o 117.0000 1.025000  117.0000 1.622000  116.9000 1.255000  0.1128000      2.050000  
1 1 1 4  7  39 o 46.43000 0.5228000 47.19000 0.8273000 45.67000 0.6396000 1.516000       1.046000  
1 1 1 4  7  40 f 52.79000 0.5383000 52.26000 0.8433000 53.31000 0.6693000 -1.052000      1.077000  
1 1 1 4  7  41 o 32.25000 0.4916000 32.84000 0.7678000 31.66000 0.6142000 1.175000       0.9833000 
1 1 1 4  7  42 o 10.88000 1.092000  11.72000 1.572000  10.04000 1.515000  1.683000       2.184000  
1 1 1 4  7  43 o 22.48000 0.5789000 23.90000 0.8602000 21.06000 0.7749000 2.841000       1.158000  
1 1 1 4  7  44 o 10.70000 1.512000  10.84000 2.143000  10.56000 2.133000  0.2745000      3.024000  
1 1 1 4  7  45 f 94.03000 0.9383000 94.72000 1.335000  93.33000 1.319000  1.395000       1.877000  
1 1 1 4  7  46 o 25.99000 0.5714000 25.93000 0.8635000 26.04000 0.7485000 -0.1036000     1.143000  
1 1 1 4  7  47 o 36.20000 0.7933000 35.68000 1.352000  36.72000 0.8301000 -1.043000      1.587000  
1 1 1 4  7  48 o 9.170000 1.597000  9.332000 2.453000  9.009000 2.046000  0.3228000      3.195000  
1 1 1 4  7  49 o 34.38000 0.6003000 34.40000 0.9666000 34.36000 0.7123000 0.3584000E-01  1.201000  
1 1 1 4  7  50 o 32.86000 0.5199000 32.73000 0.8100000 32.98000 0.6518000 -0.2498000     1.040000  
1 1 1 4  7  51 o 32.51000 0.5394000 33.17000 0.8330000 31.84000 0.6857000 1.335000       1.079000  
1 1 1 4  7  52 o 18.90000 0.7456000 19.79000 1.111000  18.01000 0.9948000 1.777000       1.491000  
1 1 1 4  7  53 o 10.36000 1.610000  11.50000 2.381000  9.225000 2.167000  2.278000       3.219000  
1 1 1 4  7  54 o 8.718000 1.527000  8.083000 2.365000  9.354000 1.933000  -1.271000      3.055000  
1 1 1 4  7  55 o 22.47000 0.6890000 22.53000 1.044000  22.41000 0.8993000 0.1174000      1.378000  
1 1 1 4  7  56 o 6.477000 1.599000  5.162000 2.243000  7.792000 2.281000  -2.630000      3.199000  
1 1 1 4  7  57 o 32.16000 0.5791000 31.46000 0.8866000 32.86000 0.7452000 -1.401000      1.158000  
1 1 1 4  7  58 o 36.45000 0.7069000 36.08000 1.132000  36.81000 0.8474000 -0.7326000     1.414000  
1 1 1 4  7  59 o 23.72000 0.9470000 24.50000 1.338000  22.95000 1.340000  1.551000       1.894000  
1 1 1 4  7  61 o 13.89000 3.765000  ?        ?         13.89000 3.765000  ?              ?         
1 1 1 4  7  62 o 7.448000 3.351000  ?        ?         7.448000 3.351000  ?              ?         
1 1 1 4  7  63 o 11.94000 4.054000  ?        ?         11.94000 4.054000  ?              ?         
1 1 1 4  7  64 o 26.21000 2.524000  ?        ?         26.21000 2.524000  ?              ?         
1 1 1 4  8  0  o 189.4000 2.219000  189.4000 2.219000  189.4000 2.219000  0.000000       0.000000  
1 1 1 4  8  1  o 328.5000 2.722000  329.8000 3.864000  327.2000 3.836000  2.593000       5.445000  
1 1 1 4  8  2  o 149.4000 1.282000  149.1000 1.566000  149.7000 2.030000  -0.5685000     2.563000  
1 1 1 4  8  3  o 246.2000 2.113000  242.6000 2.538000  249.8000 3.378000  -7.216000      4.225000  
1 1 1 4  8  4  f 273.9000 2.350000  270.4000 2.829000  277.5000 3.753000  -7.086000      4.700000  
1 1 1 4  8  5  o 50.57000 0.4912000 49.20000 0.6285000 51.94000 0.7550000 -2.744000      0.9823000 
1 1 1 4  8  6  o 28.31000 0.4669000 26.61000 0.7331000 30.00000 0.5783000 -3.392000      0.9337000 
1 1 1 4  8  7  o 566.5000 4.863000  558.8000 5.856000  574.2000 7.765000  -15.44000      9.726000  
1 1 1 4  8  8  o 550.7000 4.941000  540.9000 6.337000  560.5000 7.581000  -19.60000      9.881000  
1 1 1 4  8  9  o 355.7000 3.399000  352.0000 4.761000  359.4000 4.854000  -7.355000      6.799000  
1 1 1 4  8  10 o 390.4000 3.731000  386.6000 5.224000  394.2000 5.328000  -7.613000      7.462000  
1 1 1 4  8  11 o 500.5000 4.485000  495.0000 5.794000  506.1000 6.847000  -11.06000      8.969000  
1 1 1 4  8  13 f 520.2000 4.977000  526.3000 7.125000  514.2000 6.953000  12.09000       9.955000  
1 1 1 4  8  14 o 65.81000 0.8373000 71.84000 1.270000  59.78000 1.091000  12.06000       1.675000  
1 1 1 4  8  15 o 143.4000 1.292000  144.1000 1.963000  142.6000 1.682000  1.591000       2.585000  
1 1 1 4  8  16 o 172.1000 1.477000  172.7000 2.343000  171.4000 1.801000  1.307000       2.955000  
1 1 1 4  8  17 o 119.0000 1.233000  121.7000 2.046000  116.3000 1.378000  5.354000       2.467000  
1 1 1 4  8  18 o 155.4000 1.590000  156.4000 2.609000  154.5000 1.819000  1.927000       3.180000  
1 1 1 4  8  19 o 234.7000 2.010000  233.9000 3.171000  235.6000 2.471000  -1.667000      4.020000  
1 1 1 4  8  20 o 71.98000 0.6406000 69.22000 0.9888000 74.73000 0.8149000 -5.511000      1.281000  
1 1 1 4  8  21 o 68.42000 0.7664000 64.28000 1.140000  72.55000 1.025000  -8.270000      1.533000  
1 1 1 4  8  22 f 87.10000 0.8647000 84.10000 1.435000  90.10000 0.9655000 -5.996000      1.729000  
1 1 1 4  8  23 o 124.7000 1.073000  122.1000 1.671000  127.3000 1.345000  -5.209000      2.145000  
1 1 1 4  8  24 o 271.4000 2.320000  268.7000 3.641000  274.2000 2.877000  -5.518000      4.640000  
1 1 1 4  8  25 o 201.3000 1.807000  201.2000 2.732000  201.4000 2.366000  -0.1581000     3.614000  
1 1 1 4  8  26 o 135.6000 1.308000  134.2000 1.832000  137.0000 1.868000  -2.822000      2.617000  
1 1 1 4  8  27 o 127.0000 1.146000  125.7000 1.720000  128.3000 1.516000  -2.542000      2.293000  
1 1 1 4  8  28 o 111.1000 1.185000  ?        ?         111.1000 1.185000  ?              ?         
1 1 1 4  8  29 o 213.3000 2.171000  211.7000 3.529000  214.9000 2.528000  -3.267000      4.341000  
1 1 1 4  8  30 o 55.06000 0.8742000 ?        ?         55.06000 0.8742000 ?              ?         
1 1 1 4  8  31 o 168.5000 1.517000  165.8000 2.263000  171.2000 2.020000  -5.383000      3.033000  
1 1 1 4  8  32 o 112.4000 1.159000  110.7000 1.878000  114.1000 1.359000  -3.427000      2.318000  
1 1 1 4  8  33 o 40.96000 0.5972000 37.48000 0.9734000 44.43000 0.6923000 -6.956000      1.194000  
1 1 1 4  8  34 o 58.84000 0.6076000 60.95000 0.9391000 56.73000 0.7713000 4.223000       1.215000  
1 1 1 4  8  35 o 117.3000 1.025000  118.0000 1.627000  116.7000 1.246000  1.290000       2.050000  
1 1 1 4  8  36 o 45.41000 0.5243000 44.67000 0.8252000 46.15000 0.6470000 -1.485000      1.049000  
1 1 1 4  8  37 o 69.46000 0.6586000 69.27000 1.038000  69.64000 0.8113000 -0.3733000     1.317000  
1 1 1 4  8  38 o 82.25000 0.7472000 81.30000 1.174000  83.21000 0.9247000 -1.911000      1.494000  
1 1 1 4  8  39 o 45.71000 0.5137000 46.25000 0.8137000 45.17000 0.6273000 1.075000       1.027000  
1 1 1 4  8  40 o 15.78000 0.7674000 17.07000 1.129000  14.49000 1.040000  2.586000       1.535000  
1 1 1 4  8  41 o 29.35000 0.5088000 29.58000 0.7989000 29.13000 0.6302000 0.4534000      1.018000  
1 1 1 4  8  42 o 67.68000 0.6327000 68.02000 1.002000  67.35000 0.7724000 0.6739000      1.265000  
1 1 1 4  8  43 o 29.28000 0.5105000 28.38000 0.8050000 30.17000 0.6281000 -1.789000      1.021000  
1 1 1 4  8  44 o 57.33000 0.5683000 57.30000 0.8953000 57.37000 0.7001000 -0.6343000E-01 1.137000  
1 1 1 4  8  45 o 16.34000 0.8311000 16.78000 1.161000  15.90000 1.189000  0.8772000      1.662000  
1 1 1 4  8  46 o 31.41000 0.9755000 32.34000 1.403000  30.48000 1.355000  1.860000       1.951000  
1 1 1 4  8  47 o 59.02000 0.6058000 59.28000 0.9187000 58.77000 0.7899000 0.5085000      1.212000  
1 1 1 4  8  48 o 26.16000 0.8421000 26.41000 1.416000  25.91000 0.9120000 0.4937000      1.684000  
1 1 1 4  8  49 o 12.12000 1.270000  13.44000 1.866000  10.79000 1.723000  2.648000       2.540000  
1 1 1 4  8  50 f 26.35000 0.5843000 26.60000 0.9052000 26.10000 0.7391000 0.4990000      1.169000  
1 1 1 4  8  51 o 33.88000 0.5418000 34.43000 0.8378000 33.32000 0.6873000 1.115000       1.084000  
1 1 1 4  8  52 o 25.50000 0.6041000 25.02000 0.9396000 25.97000 0.7595000 -0.9549000     1.208000  
1 1 1 4  8  53 o 5.670000 1.540000  4.841000 2.134000  6.499000 2.220000  -1.658000      3.079000  
1 1 1 4  8  54 o 11.97000 1.187000  12.69000 1.718000  11.25000 1.638000  1.432000       2.373000  
1 1 1 4  8  55 o 13.94000 1.243000  14.38000 2.019000  13.49000 1.449000  0.8923000      2.485000  
1 1 1 4  8  56 o 13.83000 1.088000  15.01000 1.518000  12.65000 1.558000  2.363000       2.175000  
1 1 1 4  8  57 o 22.09000 0.9132000 21.78000 1.462000  22.39000 1.095000  -0.6150000     1.826000  
1 1 1 4  8  58 o 27.47000 0.8110000 28.71000 1.243000  26.24000 1.043000  2.469000       1.622000  
1 1 1 4  8  59 o 12.15000 3.508000  ?        ?         12.15000 3.508000  ?              ?         
1 1 1 4  8  62 f 22.49000 2.607000  ?        ?         22.49000 2.607000  ?              ?         
1 1 1 4  9  0  o 19.83000 0.6349000 19.83000 0.6349000 19.83000 0.6349000 0.000000       0.000000  
1 1 1 4  9  1  f 136.8000 1.178000  134.9000 1.417000  138.7000 1.882000  -3.777000      2.356000  
1 1 1 4  9  2  o 218.4000 1.874000  216.3000 2.267000  220.6000 2.986000  -4.239000      3.749000  
1 1 1 4  9  3  o 456.6000 3.917000  451.2000 4.723000  462.0000 6.250000  -10.87000      7.834000  
1 1 1 4  9  4  o 74.85000 0.6929000 71.89000 0.8715000 77.81000 1.078000  -5.918000      1.386000  
1 1 1 4  9  5  o 181.7000 1.560000  180.2000 1.891000  183.3000 2.482000  -3.069000      3.120000  
1 1 1 4  9  6  o 199.4000 1.710000  197.8000 2.074000  201.0000 2.718000  -3.187000      3.419000  
1 1 1 4  9  7  o 324.7000 2.912000  317.7000 3.715000  331.8000 4.485000  -14.11000      5.823000  
1 1 1 4  9  8  o 277.4000 2.651000  272.5000 3.682000  282.3000 3.815000  -9.782000      5.301000  
1 1 1 4  9  9  o 228.0000 2.672000  222.0000 3.678000  234.0000 3.876000  -12.02000      5.344000  
1 1 1 4  9  10 f 20.95000 0.6611000 19.27000 1.065000  22.64000 0.7836000 -3.363000      1.322000  
1 1 1 4  9  11 o 190.9000 1.830000  192.4000 2.608000  189.5000 2.568000  2.906000       3.660000  
1 1 1 4  9  12 o 191.7000 1.839000  191.3000 2.596000  192.2000 2.605000  -0.8541000     3.678000  
1 1 1 4  9  13 o 503.5000 4.175000  502.6000 5.899000  504.4000 5.911000  -1.845000      8.351000  
1 1 1 4  9  14 o 439.6000 3.641000  438.9000 5.146000  440.3000 5.153000  -1.438000      7.283000  
1 1 1 4  9  15 o 176.0000 1.461000  177.0000 2.078000  175.1000 2.055000  1.935000       2.923000  
1 1 1 4  9  16 f 228.5000 1.958000  229.7000 3.109000  227.3000 2.382000  2.400000       3.916000  
1 1 1 4  9  17 o 197.2000 1.689000  197.0000 2.670000  197.5000 2.071000  -0.4890000     3.379000  
1 1 1 4  9  18 o 304.2000 2.603000  303.6000 4.109000  304.7000 3.196000  -1.125000      5.206000  
1 1 1 4  9  19 o 324.9000 2.772000  318.5000 4.322000  331.3000 3.473000  -12.84000      5.544000  
1 1 1 4  9  20 o 191.2000 1.633000  187.7000 2.547000  194.7000 2.043000  -7.088000      3.265000  
1 1 1 4  9  21 o 79.07000 0.7942000 76.57000 1.321000  81.58000 0.8813000 -5.015000      1.588000  
1 1 1 4  9  22 o 185.6000 1.592000  184.0000 2.502000  187.1000 1.968000  -3.088000      3.183000  
1 1 1 4  9  23 o 129.1000 1.165000  128.2000 1.751000  130.1000 1.537000  -1.964000      2.330000  
1 1 1 4  9  24 o 117.3000 1.014000  115.9000 1.590000  118.7000 1.258000  -2.773000      2.028000  
1 1 1 4  9  25 o 127.4000 1.097000  124.9000 1.711000  129.9000 1.375000  -5.002000      2.195000  
1 1 1 4  9  26 o 67.35000 0.6431000 66.36000 0.9628000 68.33000 0.8530000 -1.968000      1.286000  
1 1 1 4  9  27 o 25.34000 0.5416000 25.48000 0.7697000 25.20000 0.7621000 0.2801000      1.083000  
1 1 1 4  9  28 o 41.16000 0.4893000 40.27000 0.7371000 42.05000 0.6438000 -1.778000      0.9786000 
1 1 1 4  9  29 o 157.3000 2.064000  155.4000 3.677000  159.2000 1.877000  -3.843000      4.128000  
1 1 1 4  9  30 o 74.50000 1.324000  ?        ?         74.50000 1.324000  ?              ?         
1 1 1 4  9  31 o 106.3000 1.161000  104.3000 1.775000  108.3000 1.496000  -4.011000      2.321000  
1 1 1 4  9  32 o 41.55000 0.5843000 41.45000 0.9517000 41.66000 0.6780000 -0.2103000     1.169000  
1 1 1 4  9  33 o 95.98000 0.8476000 95.29000 1.335000  96.67000 1.045000  -1.387000      1.695000  
1 1 1 4  9  34 o 112.2000 1.123000  111.9000 1.896000  112.5000 1.204000  -0.5408000     2.246000  
1 1 1 4  9  35 o 112.0000 0.9813000 111.9000 1.552000  112.1000 1.201000  -0.2238000     1.963000  
1 1 1 4  9  36 f 27.97000 0.5987000 28.17000 0.9067000 27.76000 0.7822000 0.4153000      1.197000  
1 1 1 4  9  37 o 70.93000 0.6668000 70.50000 1.051000  71.35000 0.8206000 -0.8532000     1.334000  
1 1 1 4  9  38 o 46.29000 0.5170000 46.28000 0.8148000 46.30000 0.6364000 -0.1391000E-01 1.034000  
1 1 1 4  9  39 o 29.64000 0.4992000 30.36000 0.7748000 28.92000 0.6296000 1.436000       0.9983000 
1 1 1 4  9  40 o 45.89000 0.5028000 45.05000 0.7873000 46.73000 0.6256000 -1.683000      1.006000  
1 1 1 4  9  41 f 29.90000 0.4958000 30.06000 0.7774000 29.75000 0.6156000 0.3095000      0.9916000 
1 1 1 4  9  42 o 38.03000 0.4851000 37.25000 0.7572000 38.81000 0.6066000 -1.562000      0.9702000 
1 1 1 4  9  43 o 48.22000 0.5169000 48.26000 0.8135000 48.18000 0.6379000 0.8850000E-01  1.034000  
1 1 1 4  9  44 o 37.86000 0.4907000 38.00000 0.7661000 37.71000 0.6133000 0.2857000      0.9814000 
1 1 1 4  9  45 o 24.64000 0.6693000 24.62000 1.077000  24.65000 0.7947000 -0.2926000E-01 1.339000  
1 1 1 4  9  46 o 46.65000 0.5505000 46.93000 0.8178000 46.38000 0.7371000 0.5454000      1.101000  
1 1 1 4  9  47 f 54.23000 0.7609000 54.38000 1.079000  54.09000 1.073000  0.2933000      1.522000  
1 1 1 4  9  48 o 8.886000 1.674000  9.391000 2.474000  8.380000 2.254000  1.011000       3.347000  
1 1 1 4  9  49 o 19.47000 0.7965000 19.09000 1.330000  19.86000 0.8766000 -0.7673000     1.593000  
1 1 1 4  9  50 o 23.26000 0.7479000 22.97000 1.198000  23.55000 0.8954000 -0.5753000     1.496000  
1 1 1 4  9  51 o 5.790000 1.566000  5.210000 2.225000  6.371000 2.205000  -1.161000      3.133000  
1 1 1 4  9  52 o 28.19000 0.5847000 28.84000 0.8885000 27.54000 0.7602000 1.300000       1.169000  
1 1 1 4  9  53 o 23.10000 0.6649000 22.99000 1.016000  23.22000 0.8578000 -0.2360000     1.330000  
1 1 1 4  9  54 o 5.167000 1.541000  4.967000 2.189000  5.368000 2.168000  -0.4007000     3.081000  
1 1 1 4  9  55 o 30.23000 0.5839000 30.11000 0.9007000 30.35000 0.7432000 -0.2363000     1.168000  
1 1 1 4  9  56 o 6.340000 1.802000  6.919000 2.732000  5.762000 2.349000  1.156000       3.604000  
1 1 1 4  9  57 o 10.44000 1.900000  9.316000 2.777000  11.56000 2.594000  -2.249000      3.800000  
1 1 1 4  9  58 o 19.95000 2.322000  ?        ?         19.95000 2.322000  ?              ?         
1 1 1 4  9  59 o 46.81000 1.682000  ?        ?         46.81000 1.682000  ?              ?         
1 1 1 4  9  60 o 10.35000 3.878000  ?        ?         10.35000 3.878000  ?              ?         
1 1 1 4  10 0  o 106.2000 1.259000  106.2000 1.259000  106.2000 1.259000  0.000000       0.000000  
1 1 1 4  10 1  o 285.6000 2.366000  282.0000 3.304000  289.3000 3.387000  -7.256000      4.731000  
1 1 1 4  10 2  o 241.0000 2.070000  238.1000 2.494000  243.9000 3.305000  -5.865000      4.141000  
1 1 1 4  10 3  o 475.0000 4.080000  469.8000 4.921000  480.3000 6.510000  -10.55000      8.160000  
1 1 1 4  10 4  o 186.3000 1.604000  183.1000 1.921000  189.6000 2.568000  -6.570000      3.207000  
1 1 1 4  10 5  o 218.8000 1.871000  219.2000 2.297000  218.4000 2.954000  0.7706000      3.742000  
1 1 1 4  10 6  o 292.0000 3.124000  290.5000 3.925000  293.5000 4.862000  -2.996000      6.249000  
1 1 1 4  10 7  o 280.5000 3.287000  272.9000 4.520000  288.0000 4.773000  -15.05000      6.574000  
1 1 1 4  10 8  o 213.0000 1.905000  212.6000 2.875000  213.4000 2.501000  -0.8634000     3.811000  
1 1 1 4  10 9  o 381.8000 3.404000  374.1000 5.058000  389.5000 4.556000  -15.39000      6.807000  
1 1 1 4  10 10 o 219.5000 2.102000  220.1000 2.982000  218.9000 2.962000  1.242000       4.203000  
1 1 1 4  10 11 o 347.1000 3.323000  345.6000 4.686000  348.7000 4.714000  -3.144000      6.646000  
1 1 1 4  10 12 o 202.3000 1.680000  202.4000 2.377000  202.3000 2.375000  0.9372000E-01  3.360000  
1 1 1 4  10 13 f 158.0000 1.313000  158.4000 1.862000  157.5000 1.852000  0.9336000      2.626000  
1 1 1 4  10 14 o 423.1000 3.509000  419.9000 4.930000  426.3000 4.996000  -6.350000      7.019000  
1 1 1 4  10 15 o 206.4000 2.424000  195.6000 3.242000  217.3000 3.605000  -21.70000      4.848000  
1 1 1 4  10 16 o 113.4000 0.9815000 113.6000 1.555000  113.2000 1.199000  0.3767000      1.963000  
1 1 1 4  10 17 o 108.7000 0.9440000 109.6000 1.503000  107.7000 1.142000  1.921000       1.888000  
1 1 1 4  10 18 o 73.52000 0.7530000 73.60000 1.275000  73.44000 0.8007000 0.1669000      1.506000  
1 1 1 4  10 19 o 39.47000 0.4378000 39.53000 0.6978000 39.40000 0.5290000 0.1288000      0.8756000 
1 1 1 4  10 20 o 85.83000 0.7877000 84.44000 1.176000  87.22000 1.048000  -2.778000      1.575000  
1 1 1 4  10 21 o 99.46000 0.8664000 98.80000 1.365000  100.1000 1.067000  -1.305000      1.733000  
1 1 1 4  10 22 o 105.5000 0.9150000 104.3000 1.436000  106.7000 1.135000  -2.460000      1.830000  
1 1 1 4  10 23 o 158.1000 1.356000  156.1000 2.125000  160.1000 1.685000  -4.077000      2.713000  
1 1 1 4  10 24 o 162.5000 1.391000  159.5000 2.171000  165.5000 1.741000  -6.027000      2.783000  
1 1 1 4  10 25 o 56.40000 0.6333000 53.71000 1.009000  59.10000 0.7662000 -5.393000      1.267000  
1 1 1 4  10 26 o 125.4000 1.083000  124.5000 1.705000  126.3000 1.336000  -1.840000      2.166000  
1 1 1 4  10 27 o 127.2000 1.150000  125.9000 1.724000  128.6000 1.522000  -2.707000      2.300000  
1 1 1 4  10 28 o 16.18000 0.9766000 16.07000 1.403000  16.29000 1.359000  -0.2131000     1.953000  
1 1 1 4  10 29 o 187.2000 1.680000  183.4000 2.499000  190.9000 2.247000  -7.573000      3.361000  
1 1 1 4  10 30 o 121.3000 1.244000  118.8000 2.009000  123.9000 1.469000  -5.111000      2.488000  
1 1 1 4  10 31 o 54.04000 0.8781000 51.84000 1.514000  56.24000 0.8898000 -4.397000      1.756000  
1 1 1 4  10 32 o 249.7000 2.542000  247.7000 4.135000  251.6000 2.959000  -3.844000      5.085000  
1 1 1 4  10 33 o 111.1000 0.9721000 111.2000 1.538000  111.0000 1.189000  0.1804000      1.944000  
1 1 1 4  10 34 o 52.48000 0.5399000 51.78000 0.8440000 53.18000 0.6736000 -1.399000      1.080000  
1 1 1 4  10 35 o 77.97000 0.7106000 77.39000 1.118000  78.54000 0.8781000 -1.150000      1.421000  
1 1 1 4  10 36 o 77.32000 0.7080000 76.25000 1.109000  78.40000 0.8806000 -2.151000      1.416000  
1 1 1 4  10 37 o 28.68000 0.5260000 28.35000 0.8178000 29.01000 0.6617000 -0.6546000     1.052000  
1 1 1 4  10 38 o 50.15000 0.5221000 50.22000 0.8228000 50.09000 0.6429000 0.1244000      1.044000  
1 1 1 4  10 39 o 41.54000 0.4831000 40.82000 0.7548000 42.26000 0.6032000 -1.440000      0.9662000 
1 1 1 4  10 40 o 27.44000 0.5021000 27.64000 0.7780000 27.24000 0.6349000 0.4032000      1.004000  
1 1 1 4  10 41 o 50.60000 0.5214000 50.43000 0.8209000 50.77000 0.6431000 -0.3432000     1.043000  
1 1 1 4  10 42 o 49.06000 0.5181000 48.87000 0.8130000 49.25000 0.6426000 -0.3779000     1.036000  
1 1 1 4  10 43 o 25.27000 0.5467000 25.40000 0.8449000 25.14000 0.6940000 0.2563000      1.093000  
1 1 1 4  10 44 o 59.39000 0.6925000 59.85000 1.133000  58.94000 0.7969000 0.9094000      1.385000  
1 1 1 4  10 45 o 59.52000 0.5846000 59.18000 0.9166000 59.85000 0.7258000 -0.6644000     1.169000  
1 1 1 4  10 46 o 40.17000 0.6955000 ?        ?         40.17000 0.6955000 ?              ?         
1 1 1 4  10 47 o 28.58000 0.6522000 28.46000 1.023000  28.70000 0.8094000 -0.2379000     1.304000  
1 1 1 4  10 48 o 22.00000 0.7957000 20.33000 1.257000  23.66000 0.9756000 -3.329000      1.591000  
1 1 1 4  10 49 o 58.29000 0.6970000 58.99000 1.148000  57.59000 0.7905000 1.395000       1.394000  
1 1 1 4  10 50 o 19.10000 0.8915000 19.77000 1.385000  18.42000 1.123000  1.348000       1.783000  
1 1 1 4  10 51 o 19.97000 0.8607000 18.86000 1.393000  21.09000 1.011000  -2.229000      1.721000  
1 1 1 4  10 52 o 7.631000 1.636000  7.515000 2.441000  7.747000 2.181000  -0.2318000     3.273000  
1 1 1 4  10 53 o 43.66000 0.5450000 43.24000 0.8463000 44.09000 0.6870000 -0.8508000     1.090000  
1 1 1 4  10 54 o 19.13000 0.7945000 20.04000 1.169000  18.21000 1.077000  1.823000       1.589000  
1 1 1 4  10 55 o 20.32000 0.7813000 20.86000 1.150000  19.78000 1.058000  1.085000       1.563000  
1 1 1 4  10 56 o 8.945000 2.146000  8.621000 3.280000  9.270000 2.769000  -0.6495000     4.293000  
1 1 1 4  10 57 o 8.493000 3.326000  ?        ?         8.493000 3.326000  ?              ?         
1 1 1 4  10 58 o 17.92000 3.039000  ?        ?         17.92000 3.039000  ?              ?         
1 1 1 4  10 59 o 25.51000 2.260000  ?        ?         25.51000 2.260000  ?              ?         
1 1 1 4  10 60 o 20.57000 2.837000  ?        ?         20.57000 2.837000  ?              ?         
1 1 1 4  11 0  o 177.1000 2.081000  177.1000 2.081000  177.1000 2.081000  0.000000       0.000000  
1 1 1 4  11 1  o 233.2000 2.087000  231.0000 3.129000  235.5000 2.761000  -4.521000      4.173000  
1 1 1 4  11 2  o 260.2000 2.157000  259.2000 3.040000  261.1000 3.062000  -1.863000      4.315000  
1 1 1 4  11 3  o 384.3000 3.445000  381.4000 4.470000  387.2000 5.242000  -5.725000      6.889000  
1 1 1 4  11 4  o 103.8000 1.077000  101.8000 1.215000  105.7000 1.779000  -3.841000      2.154000  
1 1 1 4  11 5  o 390.8000 4.174000  387.7000 6.424000  393.9000 5.332000  -6.262000      8.349000  
1 1 1 4  11 6  o 230.9000 2.213000  230.3000 3.120000  231.5000 3.139000  -1.250000      4.426000  
1 1 1 4  11 7  f 527.0000 5.044000  519.9000 7.038000  534.1000 7.227000  -14.19000      10.09000  
1 1 1 4  11 8  o 499.1000 4.479000  504.3000 6.843000  493.8000 5.782000  10.49000       8.958000  
1 1 1 4  11 9  o 292.4000 3.124000  290.6000 4.818000  294.3000 3.979000  -3.724000      6.249000  
1 1 1 4  11 10 o 245.8000 2.200000  245.8000 2.883000  245.8000 3.323000  -0.1653000E-01 4.399000  
1 1 1 4  11 11 o 255.2000 2.115000  255.6000 2.998000  254.8000 2.985000  0.7936000      4.230000  
1 1 1 4  11 12 o 493.8000 4.096000  496.3000 5.825000  491.3000 5.761000  4.973000       8.193000  
1 1 1 4  11 13 o 143.6000 1.197000  142.7000 1.683000  144.5000 1.702000  -1.767000      2.394000  
1 1 1 4  11 14 o 119.2000 0.9963000 119.3000 1.410000  119.1000 1.408000  0.2534000      1.993000  
1 1 1 4  11 15 o 24.38000 0.4328000 25.74000 0.6165000 23.03000 0.6077000 2.717000       0.8657000 
1 1 1 4  11 16 o 83.67000 0.7365000 83.97000 1.169000  83.37000 0.8962000 0.5996000      1.473000  
1 1 1 4  11 17 o 64.92000 0.5881000 64.77000 0.9306000 65.07000 0.7195000 -0.3021000     1.176000  
1 1 1 4  11 18 o 149.2000 1.513000  146.4000 2.440000  152.0000 1.791000  -5.566000      3.026000  
1 1 1 4  11 19 o 24.04000 0.5987000 23.88000 0.8752000 24.21000 0.8173000 -0.3315000     1.197000  
1 1 1 4  11 20 o 64.18000 0.5861000 64.58000 0.9333000 63.78000 0.7092000 0.7998000      1.172000  
1 1 1 4  11 21 o 52.91000 0.5782000 51.41000 0.9707000 54.41000 0.6287000 -2.996000      1.156000  
1 1 1 4  11 22 o 49.91000 0.5807000 48.63000 0.9457000 51.19000 0.6744000 -2.561000      1.161000  
1 1 1 4  11 23 o 72.92000 0.6543000 72.58000 1.034000  73.26000 0.8024000 -0.6793000     1.309000  
1 1 1 4  11 24 o 152.5000 1.310000  151.1000 2.058000  153.9000 1.622000  -2.801000      2.620000  
1 1 1 4  11 25 o 105.8000 0.9173000 103.7000 1.432000  107.8000 1.147000  -4.107000      1.835000  
1 1 1 4  11 26 o 97.98000 0.8561000 96.86000 1.345000  99.11000 1.059000  -2.256000      1.712000  
1 1 1 4  11 27 o 63.45000 0.7003000 63.10000 1.143000  63.80000 0.8089000 -0.6949000     1.401000  
1 1 1 4  11 28 o 61.24000 0.7029000 53.83000 1.088000  68.64000 0.8895000 -14.81000      1.406000  
1 1 1 4  11 29 o 199.7000 2.146000  199.1000 3.319000  200.3000 2.721000  -1.250000      4.292000  
1 1 1 4  11 30 o 143.1000 1.697000  136.3000 2.290000  149.9000 2.504000  -13.63000      3.393000  
1 1 1 4  11 31 o 139.7000 1.265000  139.4000 1.912000  140.0000 1.656000  -0.5781000     2.529000  
1 1 1 4  11 32 o 71.12000 0.7521000 70.58000 1.269000  71.66000 0.8073000 -1.077000      1.504000  
1 1 1 4  11 33 o 81.65000 0.8728000 81.52000 1.423000  81.79000 1.012000  -0.2698000     1.746000  
1 1 1 4  11 34 o 102.0000 0.9408000 101.1000 1.413000  102.9000 1.243000  -1.793000      1.882000  
1 1 1 4  11 35 o 16.91000 0.8404000 16.73000 1.319000  17.08000 1.042000  -0.3576000     1.681000  
1 1 1 4  11 36 o 21.79000 0.7474000 20.42000 1.290000  23.16000 0.7558000 -2.738000      1.495000  
1 1 1 4  11 37 o 84.78000 0.7601000 84.62000 1.200000  84.94000 0.9328000 -0.3250000     1.520000  
1 1 1 4  11 38 o 76.22000 0.6919000 75.79000 1.090000  76.65000 0.8532000 -0.8628000     1.384000  
1 1 1 4  11 39 o 65.87000 0.6172000 66.44000 0.9798000 65.30000 0.7510000 1.141000       1.234000  
1 1 1 4  11 40 o 13.80000 0.8192000 13.93000 1.260000  13.68000 1.047000  0.2474000      1.638000  
1 1 1 4  11 41 o 27.82000 0.5004000 28.22000 0.7697000 27.43000 0.6396000 0.7939000      1.001000  
1 1 1 4  11 42 o 28.58000 0.5044000 29.59000 0.7734000 27.58000 0.6479000 2.013000       1.009000  
1 1 1 4  11 43 o 37.26000 0.5804000 36.92000 0.9361000 37.60000 0.6864000 -0.6795000     1.161000  
1 1 1 4  11 44 o 18.73000 0.6770000 18.42000 1.037000  19.04000 0.8701000 -0.6180000     1.354000  
1 1 1 4  11 45 o 25.96000 0.6323000 25.29000 1.010000  26.62000 0.7614000 -1.331000      1.265000  
1 1 1 4  11 46 o 40.79000 0.5905000 41.06000 0.9524000 40.52000 0.6983000 0.5385000      1.181000  
1 1 1 4  11 47 o 54.55000 0.5579000 54.48000 0.8746000 54.62000 0.6929000 -0.1376000     1.116000  
1 1 1 4  11 48 o 46.72000 0.5298000 46.31000 0.8228000 47.13000 0.6678000 -0.8186000     1.060000  
1 1 1 4  11 49 o 21.86000 0.7228000 22.22000 0.9975000 21.49000 1.046000  0.7387000      1.446000  
1 1 1 4  11 50 o 24.79000 0.6424000 25.00000 0.9434000 24.58000 0.8722000 0.4120000      1.285000  
1 1 1 4  11 51 o 43.93000 0.6161000 44.61000 1.027000  43.25000 0.6815000 1.364000       1.232000  
1 1 1 4  11 52 o 35.75000 0.6896000 35.10000 1.033000  36.41000 0.9137000 -1.315000      1.379000  
1 1 1 4  11 53 o 7.277000 1.739000  7.388000 2.428000  7.165000 2.489000  0.2230000      3.477000  
1 1 1 4  11 54 o 16.96000 0.9692000 17.59000 1.272000  16.32000 1.463000  1.275000       1.938000  
1 1 1 4  11 55 o 16.78000 1.546000  17.04000 2.522000  16.53000 1.787000  0.5105000      3.091000  
1 1 1 4  11 56 o 18.42000 1.500000  17.21000 2.539000  19.62000 1.597000  -2.412000      3.000000  
1 1 1 4  11 57 o 11.85000 3.432000  ?        ?         11.85000 3.432000  ?              ?         
1 1 1 4  11 58 o 10.61000 3.670000  ?        ?         10.61000 3.670000  ?              ?         
1 1 1 4  12 0  o 158.2000 1.865000  158.2000 1.865000  158.2000 1.865000  0.000000       0.000000  
1 1 1 4  12 1  o 419.0000 4.231000  425.6000 4.994000  412.4000 6.832000  13.28000       8.463000  
1 1 1 4  12 2  o 157.2000 1.410000  160.9000 1.894000  153.6000 2.089000  7.277000       2.820000  
1 1 1 4  12 3  o 308.3000 2.555000  307.6000 3.605000  309.0000 3.622000  -1.430000      5.110000  
1 1 1 4  12 4  o 308.9000 3.623000  ?        ?         308.9000 3.623000  ?              ?         
1 1 1 4  12 5  o 494.1000 5.292000  491.8000 8.168000  496.4000 6.732000  -4.548000      10.58000  
1 1 1 4  12 6  o 309.9000 2.775000  309.9000 3.631000  310.0000 4.197000  -0.6219000E-01 5.550000  
1 1 1 4  12 7  o 315.6000 3.205000  316.3000 5.242000  314.9000 3.688000  1.363000       6.409000  
1 1 1 4  12 8  o 515.2000 5.522000  516.2000 8.572000  514.1000 6.964000  2.119000       11.04000  
1 1 1 4  12 9  o 361.1000 3.456000  359.8000 4.871000  362.4000 4.904000  -2.628000      6.912000  
1 1 1 4  12 10 o 127.1000 1.143000  125.0000 1.704000  129.3000 1.525000  -4.280000      2.287000  
1 1 1 4  12 11 o 128.3000 1.070000  128.6000 1.516000  128.1000 1.512000  0.5282000      2.141000  
1 1 1 4  12 12 o 119.8000 1.156000  119.3000 1.626000  120.3000 1.642000  -1.072000      2.311000  
1 1 1 4  12 13 o 97.49000 0.8207000 97.27000 1.157000  97.70000 1.164000  -0.4330000     1.641000  
1 1 1 4  12 14 o 110.2000 0.9232000 109.4000 1.296000  111.0000 1.315000  -1.628000      1.846000  
1 1 1 4  12 15 o 182.3000 1.636000  182.5000 2.478000  182.1000 2.138000  0.3767000      3.272000  
1 1 1 4  12 16 o 40.99000 0.4919000 41.70000 0.7018000 40.28000 0.6894000 1.420000       0.9838000 
1 1 1 4  12 17 o 90.80000 0.9835000 85.37000 1.456000  96.23000 1.323000  -10.86000      1.967000  
1 1 1 4  12 18 o 75.28000 0.6661000 74.16000 1.044000  76.40000 0.8270000 -2.242000      1.332000  
1 1 1 4  12 19 o 44.81000 0.4588000 44.56000 0.7334000 45.06000 0.5516000 -0.5031000     0.9177000 
1 1 1 4  12 20 o 177.1000 1.591000  175.8000 2.391000  178.4000 2.101000  -2.646000      3.183000  
1 1 1 4  12 21 o 112.4000 1.219000  112.1000 1.886000  112.7000 1.546000  -0.5267000     2.439000  
1 1 1 4  12 22 o 64.23000 0.5879000 64.11000 0.9323000 64.35000 0.7165000 -0.2434000     1.176000  
1 1 1 4  12 23 o 65.03000 0.7002000 61.71000 1.117000  68.35000 0.8452000 -6.637000      1.400000  
1 1 1 4  12 24 o 119.6000 1.035000  118.8000 1.629000  120.5000 1.277000  -1.667000      2.070000  
1 1 1 4  12 25 o 136.6000 1.178000  135.8000 1.855000  137.5000 1.451000  -1.649000      2.356000  
1 1 1 4  12 26 o 27.65000 0.5677000 28.03000 0.9504000 27.28000 0.6214000 0.7503000      1.135000  
1 1 1 4  12 27 o 68.92000 0.7575000 69.08000 1.241000  68.76000 0.8696000 0.3244000      1.515000  
1 1 1 4  12 28 o 111.7000 1.145000  108.4000 1.838000  115.0000 1.366000  -6.552000      2.289000  
1 1 1 4  12 29 o 85.86000 1.043000  ?        ?         85.86000 1.043000  ?              ?         
1 1 1 4  12 30 o 33.76000 0.5308000 33.64000 0.7986000 33.88000 0.6994000 -0.2410000     1.062000  
1 1 1 4  12 31 o 104.7000 1.149000  104.2000 1.773000  105.2000 1.461000  -0.9414000     2.297000  
1 1 1 4  12 32 o 36.12000 0.5114000 35.72000 0.7828000 36.53000 0.6581000 -0.8100000     1.023000  
1 1 1 4  12 33 o 58.59000 0.6629000 58.17000 1.119000  59.01000 0.7102000 -0.8408000     1.326000  
1 1 1 4  12 34 o 112.7000 1.169000  111.5000 1.896000  113.8000 1.369000  -2.310000      2.339000  
1 1 1 4  12 35 o 52.17000 0.5762000 51.91000 0.8619000 52.42000 0.7651000 -0.5059000     1.152000  
1 1 1 4  12 36 o 28.70000 0.5167000 28.45000 0.8155000 28.95000 0.6347000 -0.5000000     1.033000  
1 1 1 4  12 37 o 93.26000 0.8241000 92.55000 1.297000  93.97000 1.018000  -1.421000      1.648000  
1 1 1 4  12 38 o 27.46000 0.4994000 27.75000 0.7802000 27.17000 0.6235000 0.5745000      0.9988000 
1 1 1 4  12 39 o 23.02000 0.5595000 23.09000 0.8852000 22.95000 0.6845000 0.1331000      1.119000  
1 1 1 4  12 40 o 23.91000 0.5484000 24.68000 0.8487000 23.14000 0.6947000 1.539000       1.097000  
1 1 1 4  12 41 o 27.85000 0.5126000 28.42000 0.7913000 27.29000 0.6517000 1.134000       1.025000  
1 1 1 4  12 42 f 54.91000 0.6596000 55.81000 1.082000  54.00000 0.7549000 1.814000       1.319000  
1 1 1 4  12 43 o 5.662000 1.537000  6.131000 2.259000  5.193000 2.087000  0.9375000      3.075000  
1 1 1 4  12 44 o 81.79000 0.8809000 81.63000 1.438000  81.95000 1.018000  -0.3258000     1.762000  
1 1 1 4  12 45 o 19.99000 0.7662000 19.26000 1.240000  20.71000 0.9003000 -1.449000      1.532000  
1 1 1 4  12 46 o 21.65000 0.6217000 21.59000 0.9488000 21.71000 0.8037000 -0.1229000     1.243000  
1 1 1 4  12 47 o 37.80000 0.5079000 38.32000 0.7870000 37.29000 0.6423000 1.029000       1.016000  
1 1 1 4  12 48 o 30.39000 0.5438000 30.03000 0.8347000 30.74000 0.6972000 -0.7130000     1.088000  
1 1 1 4  12 49 o 16.47000 0.8510000 16.32000 1.282000  16.62000 1.120000  -0.3054000     1.702000  
1 1 1 4  12 50 o 9.008000 1.562000  7.304000 2.398000  10.71000 2.002000  -3.410000      3.124000  
1 1 1 4  12 51 o 6.918000 1.719000  7.107000 2.394000  6.729000 2.466000  0.3783000      3.437000  
1 1 1 4  12 52 o 29.78000 0.5916000 30.33000 0.8816000 29.22000 0.7893000 1.111000       1.183000  
1 1 1 4  12 53 o 7.290000 2.041000  7.455000 3.006000  7.124000 2.761000  0.3316000      4.082000  
1 1 1 4  12 54 o 33.06000 1.617000  33.06000 1.617000  ?        ?         ?              ?         
1 1 1 4  12 55 o 28.05000 1.258000  27.31000 1.775000  28.80000 1.783000  -1.484000      2.516000  
1 1 1 4  13 0  o 56.57000 0.8384000 56.57000 0.8384000 56.57000 0.8384000 0.000000       0.000000  
1 1 1 4  13 1  o 239.7000 2.146000  239.4000 3.240000  240.0000 2.816000  -0.5990000     4.292000  
1 1 1 4  13 2  o 225.0000 2.157000  222.0000 3.012000  228.0000 3.090000  -6.014000      4.315000  
1 1 1 4  13 3  o 417.5000 4.248000  417.6000 6.942000  417.4000 4.896000  0.1640000      8.495000  
1 1 1 4  13 4  o 174.7000 1.783000  176.4000 2.928000  173.0000 2.035000  3.442000       3.565000  
1 1 1 4  13 5  o 73.85000 0.9016000 79.99000 1.374000  67.71000 1.168000  12.27000       1.803000  
1 1 1 4  13 6  o 106.3000 1.153000  106.6000 1.788000  106.1000 1.456000  0.4694000      2.306000  
1 1 1 4  13 7  o 100.7000 1.197000  101.6000 1.707000  99.83000 1.678000  1.748000       2.394000  
1 1 1 4  13 8  o 147.8000 1.421000  151.6000 2.058000  144.1000 1.960000  7.450000       2.843000  
1 1 1 4  13 9  o 175.5000 1.457000  176.7000 2.075000  174.4000 2.047000  2.312000       2.915000  
1 1 1 4  13 10 o 116.9000 0.9776000 117.1000 1.385000  116.7000 1.380000  0.4405000      1.955000  
1 1 1 4  13 11 f 139.1000 1.158000  138.9000 1.636000  139.2000 1.640000  -0.3118000     2.317000  
1 1 1 4  13 12 o 44.23000 0.5743000 43.84000 0.8923000 44.62000 0.7234000 -0.7830000     1.149000  
1 1 1 4  13 13 o 268.6000 2.573000  270.9000 3.665000  266.3000 3.611000  4.541000       5.145000  
1 1 1 4  13 14 o 226.4000 1.878000  228.9000 2.684000  224.0000 2.629000  4.902000       3.757000  
1 1 1 4  13 15 o 31.70000 0.5622000 27.68000 0.8592000 35.71000 0.7251000 -8.028000      1.124000  
1 1 1 4  13 16 o 101.1000 0.8493000 100.9000 1.199000  101.2000 1.203000  -0.2821000     1.699000  
1 1 1 4  13 17 o 169.9000 1.459000  169.9000 2.307000  170.0000 1.787000  -0.7005000E-01 2.918000  
1 1 1 4  13 18 o 56.16000 0.6640000 55.51000 1.026000  56.82000 0.8428000 -1.310000      1.328000  
1 1 1 4  13 19 o 126.6000 1.142000  124.7000 1.705000  128.5000 1.518000  -3.856000      2.283000  
1 1 1 4  13 20 o 118.1000 1.024000  118.8000 1.628000  117.4000 1.242000  1.405000       2.048000  
1 1 1 4  13 21 o 157.1000 1.350000  156.8000 2.133000  157.4000 1.655000  -0.5594000     2.700000  
1 1 1 4  13 22 o 105.8000 1.085000  103.0000 1.741000  108.6000 1.295000  -5.678000      2.170000  
1 1 1 4  13 23 o 145.7000 1.255000  145.7000 1.985000  145.8000 1.537000  -0.1049000     2.510000  
1 1 1 4  13 24 f 99.41000 0.8683000 98.92000 1.370000  99.91000 1.067000  -0.9966000     1.737000  
1 1 1 4  13 25 o 30.37000 0.5691000 30.22000 0.9580000 30.53000 0.6145000 -0.3140000     1.138000  
1 1 1 4  13 26 o 235.1000 2.010000  231.3000 3.141000  239.0000 2.509000  -7.728000      4.020000  
1 1 1 4  13 27 o 41.12000 0.7206000 ?        ?         41.12000 0.7206000 ?              ?         
1 1 1 4  13 28 o 74.99000 0.8441000 71.05000 1.273000  78.93000 1.109000  -7.883000      1.688000  
1 1 1 4  13 29 o 27.81000 0.5197000 27.97000 0.8426000 27.64000 0.6086000 0.3383000      1.039000  
1 1 1 4  13 30 o 11.88000 1.065000  11.50000 1.769000  12.26000 1.188000  -0.7604000     2.131000  
1 1 1 4  13 31 o 64.79000 0.6414000 63.71000 0.9569000 65.88000 0.8544000 -2.170000      1.283000  
1 1 1 4  13 32 o 102.4000 0.9432000 101.9000 1.420000  102.9000 1.242000  -1.018000      1.886000  
1 1 1 4  13 33 o 115.7000 1.059000  116.0000 1.606000  115.5000 1.382000  0.5267000      2.119000  
1 1 1 4  13 34 o 120.7000 1.100000  119.9000 1.657000  121.5000 1.448000  -1.607000      2.201000  
1 1 1 4  13 35 o 107.4000 1.080000  107.0000 1.823000  107.8000 1.157000  -0.8300000     2.160000  
1 1 1 4  13 36 o 20.07000 0.7302000 19.99000 1.174000  20.15000 0.8685000 -0.1590000     1.460000  
1 1 1 4  13 37 f 52.25000 0.5538000 52.88000 0.8380000 51.62000 0.7243000 1.264000       1.108000  
1 1 1 4  13 38 o 48.84000 0.5115000 48.71000 0.8051000 48.97000 0.6312000 -0.2592000     1.023000  
1 1 1 4  13 39 o 28.78000 0.4983000 28.74000 0.7844000 28.81000 0.6148000 -0.6664000E-01 0.9966000 
1 1 1 4  13 40 o 15.23000 0.7830000 14.90000 1.239000  15.56000 0.9576000 -0.6640000     1.566000  
1 1 1 4  13 41 o 26.35000 0.6312000 26.36000 1.029000  26.35000 0.7315000 0.4040000E-02  1.262000  
1 1 1 4  13 42 o 71.09000 0.6912000 70.57000 1.041000  71.62000 0.9097000 -1.051000      1.382000  
1 1 1 4  13 43 o 23.33000 0.6748000 24.35000 1.071000  22.32000 0.8212000 2.033000       1.350000  
1 1 1 4  13 44 o 6.984000 1.651000  8.232000 2.505000  5.736000 2.152000  2.496000       3.302000  
1 1 1 4  13 45 o 8.367000 1.456000  8.704000 2.171000  8.030000 1.941000  0.6735000      2.912000  
1 1 1 4  13 46 o 15.69000 0.8346000 15.95000 1.289000  15.43000 1.061000  0.5185000      1.669000  
1 1 1 4  13 47 o 16.32000 0.8348000 15.95000 1.302000  16.68000 1.045000  -0.7275000     1.670000  
1 1 1 4  13 48 o 25.97000 0.6047000 25.78000 0.9326000 26.17000 0.7700000 -0.3916000     1.209000  
1 1 1 4  13 49 o 30.84000 0.5581000 30.96000 0.8664000 30.71000 0.7039000 0.2517000      1.116000  
1 1 1 4  13 50 o 38.12000 0.5364000 38.63000 0.8302000 37.61000 0.6796000 1.023000       1.073000  
1 1 1 4  13 51 f 24.36000 0.8437000 23.82000 1.185000  24.90000 1.201000  -1.077000      1.687000  
1 1 1 4  13 52 o 39.02000 0.7278000 38.88000 1.004000  39.16000 1.054000  -0.2779000     1.456000  
1 1 1 4  13 53 o 18.93000 1.599000  19.42000 2.138000  18.43000 2.379000  0.9946000      3.199000  
1 1 1 4  13 54 o 8.048000 2.289000  8.067000 3.240000  8.029000 3.233000  0.3772000E-01  4.577000  
1 1 1 4  14 0  o 184.4000 2.168000  184.4000 2.168000  184.4000 2.168000  0.000000       0.000000  
1 1 1 4  14 1  o 182.3000 1.639000  178.9000 2.104000  185.6000 2.514000  -6.680000      3.278000  
1 1 1 4  14 2  o 140.3000 1.505000  139.1000 2.317000  141.5000 1.923000  -2.431000      3.011000  
1 1 1 4  14 3  o 76.44000 0.8006000 76.13000 1.306000  76.74000 0.9268000 -0.6076000     1.601000  
1 1 1 4  14 4  o 190.3000 1.709000  189.9000 2.580000  190.8000 2.242000  -0.9135000     3.418000  
1 1 1 4  14 5  o 221.5000 2.280000  229.5000 3.810000  213.5000 2.507000  15.95000       4.560000  
1 1 1 4  14 6  o 119.0000 1.407000  119.0000 1.993000  119.1000 1.987000  -0.4321000E-01 2.815000  
1 1 1 4  14 7  o 30.95000 0.4591000 32.66000 0.6610000 29.24000 0.6374000 3.419000       0.9182000 
1 1 1 4  14 8  o 168.6000 1.449000  170.0000 2.305000  167.1000 1.755000  2.881000       2.897000  
1 1 1 4  14 9  o 179.6000 1.613000  180.6000 2.448000  178.7000 2.101000  1.893000       3.226000  
1 1 1 4  14 10 o 86.46000 0.9488000 86.50000 1.472000  86.43000 1.197000  0.7144000E-01  1.898000  
1 1 1 4  14 11 o 112.1000 1.013000  113.0000 1.336000  111.3000 1.523000  1.704000       2.026000  
1 1 1 4  14 12 o 206.3000 1.712000  207.4000 2.433000  205.3000 2.408000  2.111000       3.424000  
1 1 1 4  14 13 o 131.8000 1.099000  131.7000 1.554000  131.8000 1.554000  -0.1389000E-01 2.197000  
1 1 1 4  14 14 o 67.37000 0.7434000 71.25000 1.011000  63.49000 1.090000  7.753000       1.487000  
1 1 1 4  14 15 o 61.76000 0.5446000 59.97000 0.7513000 63.55000 0.7886000 -3.582000      1.089000  
1 1 1 4  14 16 o 98.98000 0.8324000 99.35000 1.180000  98.62000 1.174000  0.7341000      1.665000  
1 1 1 4  14 17 o 47.80000 0.4707000 47.16000 0.7517000 48.44000 0.5666000 -1.276000      0.9413000 
1 1 1 4  14 18 o 41.74000 0.4419000 42.48000 0.7202000 41.00000 0.5124000 1.486000       0.8839000 
1 1 1 4  14 19 o 116.2000 1.005000  116.1000 1.590000  116.2000 1.230000  -0.1611000     2.010000  
1 1 1 4  14 20 o 117.7000 1.023000  119.4000 1.635000  116.1000 1.231000  3.227000       2.047000  
1 1 1 4  14 21 o 112.1000 1.160000  113.7000 1.915000  110.4000 1.311000  3.355000       2.321000  
1 1 1 4  14 22 o 102.6000 0.8935000 102.1000 1.410000  103.1000 1.098000  -1.019000      1.787000  
1 1 1 4  14 23 o 70.77000 1.023000  ?        ?         70.77000 1.023000  ?              ?         
1 1 1 4  14 24 o 50.27000 0.6824000 ?        ?         50.27000 0.6824000 ?              ?         
1 1 1 4  14 25 o 48.11000 0.5424000 46.59000 0.8295000 49.63000 0.6991000 -3.040000      1.085000  
1 1 1 4  14 26 o 91.87000 0.9612000 91.57000 1.572000  92.18000 1.107000  -0.6132000     1.922000  
1 1 1 4  14 27 o 93.52000 0.9780000 92.83000 1.595000  94.22000 1.132000  -1.386000      1.956000  
1 1 1 4  14 28 f 72.35000 0.7661000 72.92000 1.305000  71.78000 0.8022000 1.138000       1.532000  
1 1 1 4  14 29 o 128.6000 1.114000  128.1000 1.758000  129.1000 1.369000  -0.9945000     2.228000  
1 1 1 4  14 30 o 90.90000 0.8051000 90.34000 1.269000  91.47000 0.9907000 -1.123000      1.610000  
1 1 1 4  14 31 o 70.52000 0.6543000 70.89000 1.040000  70.15000 0.7947000 0.7453000      1.309000  
1 1 1 4  14 32 o 27.02000 0.5888000 27.74000 0.9436000 26.30000 0.7047000 1.437000       1.178000  
1 1 1 4  14 33 o 52.94000 0.5784000 52.13000 0.8671000 53.75000 0.7658000 -1.624000      1.157000  
1 1 1 4  14 34 o 68.22000 0.7127000 67.98000 1.007000  68.46000 1.008000  -0.4788000     1.425000  
1 1 1 4  14 35 o 50.75000 0.5347000 50.86000 0.8184000 50.63000 0.6884000 0.2367000      1.069000  
1 1 1 4  14 36 o 6.821000 1.544000  7.900000 2.384000  5.742000 1.961000  2.158000       3.087000  
1 1 1 4  14 37 o 45.43000 0.5624000 45.88000 0.9519000 44.99000 0.5993000 0.8868000      1.125000  
1 1 1 4  14 38 o 28.43000 0.5947000 27.67000 0.9648000 29.18000 0.6954000 -1.513000      1.189000  
1 1 1 4  14 39 o 52.30000 0.5591000 51.77000 0.8344000 52.82000 0.7443000 -1.049000      1.118000  
1 1 1 4  14 40 o 56.21000 0.6641000 56.42000 1.087000  56.00000 0.7639000 0.4282000      1.328000  
1 1 1 4  14 41 o 42.35000 0.5940000 42.63000 0.9712000 42.06000 0.6842000 0.5728000      1.188000  
1 1 1 4  14 42 o 21.65000 0.7313000 21.38000 1.198000  21.92000 0.8392000 -0.5455000     1.463000  
1 1 1 4  14 43 o 11.29000 1.312000  12.02000 2.014000  10.56000 1.682000  1.454000       2.624000  
1 1 1 4  14 44 o 44.60000 0.5105000 44.04000 0.7956000 45.16000 0.6400000 -1.127000      1.021000  
1 1 1 4  14 45 o 12.46000 1.022000  12.39000 1.595000  12.53000 1.279000  -0.1413000     2.044000  
1 1 1 4  14 46 o 13.66000 0.9629000 13.24000 1.536000  14.09000 1.161000  -0.8505000     1.926000  
1 1 1 4  14 47 o 23.73000 0.6337000 23.68000 0.9893000 23.78000 0.7921000 -0.1033000     1.267000  
1 1 1 4  14 48 o 25.31000 0.6079000 25.38000 0.9422000 25.25000 0.7685000 0.1266000      1.216000  
1 1 1 4  14 49 o 38.12000 0.6615000 38.50000 0.8258000 37.74000 1.034000  0.7638000      1.323000  
1 1 1 4  14 50 o 35.00000 0.7264000 34.70000 1.015000  35.31000 1.040000  -0.6044000     1.453000  
1 1 1 4  14 51 f 21.93000 0.9396000 21.60000 1.303000  22.27000 1.354000  -0.6732000     1.879000  
1 1 1 4  14 52 o 19.73000 1.489000  19.85000 2.038000  19.61000 2.173000  0.2395000      2.979000  
1 1 1 4  14 53 o 39.71000 1.055000  40.41000 1.474000  39.02000 1.510000  1.389000       2.110000  
1 1 1 4  15 0  o 178.3000 2.096000  178.3000 2.096000  178.3000 2.096000  0.000000       0.000000  
1 1 1 4  15 1  o 157.4000 1.854000  ?        ?         157.4000 1.854000  ?              ?         
1 1 1 4  15 2  o 160.0000 1.715000  159.3000 2.648000  160.7000 2.179000  -1.371000      3.429000  
1 1 1 4  15 3  o 213.5000 1.915000  213.0000 2.892000  213.9000 2.511000  -0.8453000     3.830000  
1 1 1 4  15 4  o 65.23000 0.6590000 66.28000 0.9512000 64.18000 0.9122000 2.096000       1.318000  
1 1 1 4  15 5  o 128.3000 1.236000  130.7000 1.781000  126.0000 1.714000  4.717000       2.472000  
1 1 1 4  15 6  o 113.7000 1.099000  114.6000 1.566000  112.8000 1.542000  1.817000       2.198000  
1 1 1 4  15 7  o 232.1000 3.059000  232.9000 5.484000  231.3000 2.715000  1.519000       6.119000  
1 1 1 4  15 8  o 110.8000 1.199000  110.5000 1.854000  111.1000 1.521000  -0.6118000     2.398000  
1 1 1 4  15 9  o 90.06000 0.7885000 90.73000 1.253000  89.40000 0.9570000 1.325000       1.577000  
1 1 1 4  15 10 o 40.95000 0.4964000 41.96000 0.8473000 39.94000 0.5174000 2.016000       0.9928000 
1 1 1 4  15 11 o 85.19000 0.8879000 85.35000 1.451000  85.03000 1.024000  0.3223000      1.776000  
1 1 1 4  15 12 o 131.4000 1.185000  131.9000 1.797000  130.9000 1.545000  0.9890000      2.370000  
1 1 1 4  15 13 o 99.14000 0.8344000 100.3000 1.193000  97.95000 1.167000  2.378000       1.669000  
1 1 1 4  15 14 o 192.5000 1.598000  193.6000 2.274000  191.4000 2.247000  2.268000       3.197000  
1 1 1 4  15 15 o 155.1000 1.290000  155.0000 1.824000  155.2000 1.825000  -0.1488000     2.581000  
1 1 1 4  15 16 o 150.4000 1.253000  150.2000 1.771000  150.7000 1.774000  -0.4374000     2.507000  
1 1 1 4  15 17 o 91.32000 0.7992000 91.48000 1.268000  91.17000 0.9738000 0.3129000      1.598000  
1 1 1 4  15 18 o 73.05000 0.6545000 74.80000 1.056000  71.30000 0.7739000 3.503000       1.309000  
1 1 1 4  15 19 o 153.9000 1.325000  154.3000 2.102000  153.4000 1.615000  0.9553000      2.650000  
1 1 1 4  15 20 o 149.9000 1.293000  150.6000 2.055000  149.1000 1.570000  1.572000       2.586000  
1 1 1 4  15 21 o 71.83000 0.6462000 71.58000 1.026000  72.08000 0.7857000 -0.5072000     1.292000  
1 1 1 4  15 22 o 55.36000 0.6702000 52.80000 1.033000  57.91000 0.8546000 -5.109000      1.340000  
1 1 1 4  15 23 o 158.9000 1.870000  ?        ?         158.9000 1.870000  ?              ?         
1 1 1 4  15 24 o 61.51000 0.5798000 61.17000 0.9237000 61.85000 0.7010000 -0.6788000     1.160000  
1 1 1 4  15 25 o 130.0000 1.333000  129.7000 2.177000  130.2000 1.539000  -0.5281000     2.667000  
1 1 1 4  15 26 o 37.67000 0.5635000 37.06000 0.9556000 38.28000 0.5974000 -1.220000      1.127000  
1 1 1 4  15 27 o 98.84000 0.8674000 98.05000 1.366000  99.62000 1.069000  -1.569000      1.735000  
1 1 1 4  15 28 o 82.23000 0.7365000 82.35000 1.170000  82.10000 0.8950000 0.2516000      1.473000  
1 1 1 4  15 29 o 125.5000 1.088000  124.8000 1.716000  126.2000 1.339000  -1.428000      2.176000  
1 1 1 4  15 30 o 67.99000 0.6326000 67.37000 0.9989000 68.62000 0.7766000 -1.252000      1.265000  
1 1 1 4  15 31 o 101.5000 0.8935000 100.1000 1.401000  103.0000 1.110000  -2.918000      1.787000  
1 1 1 4  15 32 o 50.76000 0.5307000 49.84000 0.8410000 51.69000 0.6476000 -1.854000      1.061000  
1 1 1 4  15 33 o 120.1000 1.047000  120.3000 1.659000  120.0000 1.278000  0.2812000      2.094000  
1 1 1 4  15 34 o 29.94000 0.5746000 30.66000 0.9280000 29.23000 0.6776000 1.427000       1.149000  
1 1 1 4  15 35 o 23.93000 0.5531000 23.71000 0.8265000 24.16000 0.7351000 -0.4513000     1.106000  
1 1 1 4  15 36 o 23.54000 0.5961000 22.79000 0.8660000 24.29000 0.8194000 -1.499000      1.192000  
1 1 1 4  15 37 o 22.62000 0.5619000 21.89000 0.8970000 23.35000 0.6769000 -1.458000      1.124000  
1 1 1 4  15 38 o 22.27000 0.6561000 21.92000 1.105000  22.62000 0.7086000 -0.7041000     1.312000  
1 1 1 4  15 39 o 36.55000 0.7254000 36.50000 1.293000  36.60000 0.6571000 -0.1029000     1.451000  
1 1 1 4  15 40 o 29.87000 0.5493000 29.58000 0.8220000 30.15000 0.7289000 -0.5656000     1.099000  
1 1 1 4  15 41 o 69.87000 0.8216000 70.40000 1.279000  69.34000 1.032000  1.057000       1.643000  
1 1 1 4  15 42 o 40.05000 0.6008000 39.62000 0.9828000 40.47000 0.6913000 -0.8553000     1.202000  
1 1 1 4  15 43 o 59.82000 0.5882000 59.70000 0.9245000 59.93000 0.7276000 -0.2324000     1.176000  
1 1 1 4  15 44 o 35.12000 0.5678000 34.38000 0.9436000 35.86000 0.6318000 -1.484000      1.136000  
1 1 1 4  15 45 o 14.76000 0.9384000 14.29000 1.406000  15.23000 1.243000  -0.9401000     1.877000  
1 1 1 4  15 46 o 35.49000 0.5598000 35.29000 0.8235000 35.69000 0.7585000 -0.4060000     1.120000  
1 1 1 4  15 47 o 22.68000 0.7063000 22.93000 1.009000  22.43000 0.9883000 0.5002000      1.413000  
1 1 1 4  15 48 o 7.588000 1.766000  9.523000 2.530000  5.654000 2.465000  3.869000       3.532000  
1 1 1 4  15 49 o 14.86000 1.311000  14.12000 1.895000  15.59000 1.813000  -1.465000      2.623000  
1 1 1 4  15 50 o 16.37000 1.194000  15.74000 1.700000  16.99000 1.678000  -1.248000      2.389000  
1 1 1 4  15 51 o 25.72000 1.181000  26.51000 1.592000  24.93000 1.745000  1.574000       2.362000  
1 1 1 4  15 52 o 19.73000 1.458000  19.83000 2.002000  19.63000 2.120000  0.2050000      2.916000  
1 1 1 4  16 1  o 141.2000 1.514000  138.9000 2.314000  143.5000 1.952000  -4.658000      3.027000  
1 1 1 4  16 2  o 237.7000 2.132000  237.2000 3.216000  238.3000 2.798000  -1.063000      4.263000  
1 1 1 4  16 3  o 86.53000 0.9436000 87.79000 1.217000  85.27000 1.442000  2.516000       1.887000  
1 1 1 4  16 4  o 88.13000 0.8602000 88.65000 1.228000  87.61000 1.205000  1.041000       1.720000  
1 1 1 4  16 5  o 153.9000 2.093000  153.9000 2.093000  ?        ?         ?              ?         
1 1 1 4  16 6  o 126.3000 1.358000  128.9000 1.757000  123.7000 2.072000  5.276000       2.717000  
1 1 1 4  16 7  o 102.2000 1.107000  100.7000 1.697000  103.8000 1.424000  -3.173000      2.215000  
1 1 1 4  16 8  o 93.61000 0.8540000 93.61000 1.292000  93.61000 1.117000  -0.3540000E-02 1.708000  
1 1 1 4  16 9  o 89.62000 0.8762000 88.97000 1.235000  90.27000 1.243000  -1.297000      1.752000  
1 1 1 4  16 10 o 99.21000 1.022000  99.09000 1.668000  99.33000 1.181000  -0.2354000     2.044000  
1 1 1 4  16 11 o 21.87000 0.6261000 20.96000 0.9364000 22.77000 0.8313000 -1.808000      1.252000  
1 1 1 4  16 12 o 158.8000 1.362000  156.8000 2.134000  160.8000 1.694000  -4.044000      2.725000  
1 1 1 4  16 13 o 50.54000 0.4818000 50.02000 0.7585000 51.07000 0.5942000 -1.045000      0.9636000 
1 1 1 4  16 14 o 100.1000 0.9083000 98.65000 1.356000  101.5000 1.209000  -2.823000      1.817000  
1 1 1 4  16 15 o 38.11000 0.4344000 39.33000 0.6661000 36.89000 0.5578000 2.445000       0.8688000 
1 1 1 4  16 16 o 118.5000 0.9921000 118.3000 1.402000  118.7000 1.404000  -0.3441000     1.984000  
1 1 1 4  16 17 o 67.95000 0.6148000 69.72000 0.9934000 66.18000 0.7246000 3.537000       1.230000  
1 1 1 4  16 18 o 104.9000 0.9143000 106.2000 1.460000  103.6000 1.101000  2.593000       1.829000  
1 1 1 4  16 19 o 146.0000 1.263000  147.9000 2.016000  144.1000 1.522000  3.789000       2.526000  
1 1 1 4  16 20 o 110.3000 0.9587000 110.4000 1.518000  110.3000 1.171000  0.5148000E-01  1.917000  
1 1 1 4  16 21 o 57.21000 0.7255000 ?        ?         57.21000 0.7255000 ?              ?         
1 1 1 4  16 22 o 115.7000 1.201000  118.3000 1.990000  113.2000 1.344000  5.083000       2.401000  
1 1 1 4  16 23 o 120.9000 1.048000  120.9000 1.660000  120.8000 1.280000  0.8495000E-01  2.096000  
1 1 1 4  16 24 o 17.17000 0.8569000 16.28000 1.525000  18.06000 0.7829000 -1.783000      1.714000  
1 1 1 4  16 25 o 109.8000 1.130000  108.4000 1.835000  111.1000 1.320000  -2.736000      2.260000  
1 1 1 4  16 26 o 36.06000 0.5737000 35.25000 0.9745000 36.87000 0.6058000 -1.619000      1.147000  
1 1 1 4  16 27 o 35.15000 0.4699000 34.73000 0.7758000 35.57000 0.5305000 -0.8428000     0.9399000 
1 1 1 4  16 28 o 52.46000 0.5284000 51.18000 0.8384000 53.73000 0.6434000 -2.548000      1.057000  
1 1 1 4  16 29 o 112.9000 0.9862000 112.4000 1.558000  113.4000 1.210000  -1.001000      1.972000  
1 1 1 4  16 30 o 61.03000 0.7009000 60.28000 1.149000  61.77000 0.8029000 -1.490000      1.402000  
1 1 1 4  16 31 f 85.96000 0.7677000 85.72000 1.215000  86.21000 0.9385000 -0.4927000     1.535000  
1 1 1 4  16 32 o 83.59000 0.7459000 83.60000 1.182000  83.57000 0.9096000 0.3880000E-01  1.492000  
1 1 1 4  16 33 o 54.01000 0.5306000 53.92000 0.8452000 54.10000 0.6418000 -0.1774000     1.061000  
1 1 1 4  16 34 o 72.00000 0.6558000 71.35000 1.034000  72.64000 0.8067000 -1.289000      1.312000  
1 1 1 4  16 35 o 47.35000 0.4977000 47.51000 0.7963000 47.19000 0.5974000 0.3208000      0.9955000 
1 1 1 4  16 36 o 35.94000 0.4964000 36.05000 0.7521000 35.84000 0.6480000 0.2128000      0.9928000 
1 1 1 4  16 37 o 30.42000 0.5158000 30.05000 0.7807000 30.80000 0.6744000 -0.7507000     1.032000  
1 1 1 4  16 38 o 23.73000 0.6984000 24.23000 1.078000  23.23000 0.8879000 1.006000       1.397000  
1 1 1 4  16 39 o 59.41000 0.6030000 58.46000 0.9131000 60.35000 0.7877000 -1.892000      1.206000  
1 1 1 4  16 40 o 31.25000 0.7644000 31.04000 1.353000  31.46000 0.7108000 -0.4188000     1.529000  
1 1 1 4  16 41 o 34.59000 0.7416000 34.07000 1.323000  35.10000 0.6697000 -1.030000      1.483000  
1 1 1 4  16 42 o 52.31000 0.5752000 52.52000 0.8658000 52.10000 0.7576000 0.4136000      1.150000  
1 1 1 4  16 43 o 33.04000 0.6077000 32.73000 0.8130000 33.35000 0.9035000 -0.6228000     1.215000  
1 1 1 4  16 44 o 6.266000 1.587000  6.699000 2.353000  5.833000 2.130000  0.8663000      3.174000  
1 1 1 4  16 45 o 53.12000 0.5961000 52.99000 0.8841000 53.25000 0.7999000 -0.2631000     1.192000  
1 1 1 4  16 46 f 14.40000 1.324000  14.18000 1.818000  14.62000 1.925000  -0.4340000     2.647000  
1 1 1 4  16 47 o 19.14000 1.011000  19.20000 1.383000  19.07000 1.475000  0.1332000      2.022000  
1 1 1 4  16 48 o 27.77000 0.7812000 27.99000 1.071000  27.55000 1.137000  0.4445000      1.562000  
1 1 1 4  16 49 o 29.18000 0.7712000 29.11000 1.074000  29.24000 1.107000  -0.1283000     1.542000  
1 1 1 4  16 50 f 13.46000 2.071000  13.60000 2.831000  13.33000 3.025000  0.2733000      4.143000  
1 1 1 4  16 51 o 14.87000 1.927000  13.88000 2.825000  15.86000 2.621000  -1.982000      3.854000  
1 1 1 4  17 1  o 117.3000 1.261000  120.7000 1.649000  114.0000 1.907000  6.721000       2.521000  
1 1 1 4  17 2  o 205.4000 4.841000  ?        ?         205.4000 4.841000  ?              ?         
1 1 1 4  17 3  o 176.3000 2.411000  174.6000 2.376000  178.0000 4.196000  -3.428000      4.822000  
1 1 1 4  17 4  o 255.1000 2.448000  256.8000 3.487000  253.5000 3.436000  3.348000       4.895000  
1 1 1 4  17 5  o 208.5000 1.871000  209.8000 2.467000  207.3000 2.812000  2.556000       3.741000  
1 1 1 4  17 6  o 136.4000 1.314000  137.4000 1.871000  135.5000 1.846000  1.826000       2.628000  
1 1 1 4  17 7  o 116.7000 1.053000  114.7000 1.571000  118.6000 1.403000  -3.834000      2.107000  
1 1 1 4  17 8  o 68.13000 0.7239000 67.52000 1.177000  68.75000 0.8435000 -1.229000      1.448000  
1 1 1 4  17 9  o 89.17000 0.8164000 89.84000 1.242000  88.49000 1.060000  1.357000       1.633000  
1 1 1 4  17 10 o 29.00000 0.4354000 28.88000 0.6508000 29.11000 0.5787000 -0.2264000     0.8709000 
1 1 1 4  17 11 o 93.35000 0.8544000 94.48000 1.304000  92.22000 1.105000  2.263000       1.709000  
1 1 1 4  17 12 o 29.24000 0.4986000 30.58000 0.7721000 27.91000 0.6309000 2.679000       0.9971000 
1 1 1 4  17 13 o 212.2000 2.153000  210.2000 3.495000  214.1000 2.514000  -3.983000      4.305000  
1 1 1 4  17 14 o 86.36000 0.7540000 84.78000 1.177000  87.94000 0.9433000 -3.163000      1.508000  
1 1 1 4  17 15 o 115.6000 1.000000  115.8000 1.583000  115.3000 1.223000  0.4527000      2.001000  
1 1 1 4  17 16 o 64.89000 0.6997000 63.96000 1.144000  65.82000 0.8062000 -1.857000      1.399000  
1 1 1 4  17 17 o 108.3000 1.080000  108.0000 1.825000  108.7000 1.155000  -0.7336000     2.160000  
1 1 1 4  17 18 o 207.4000 2.049000  209.0000 3.478000  205.8000 2.168000  3.231000       4.099000  
1 1 1 4  17 19 o 130.9000 1.415000  129.3000 2.172000  132.5000 1.812000  -3.166000      2.829000  
1 1 1 4  17 20 o 147.6000 1.744000  144.9000 2.424000  150.2000 2.510000  -5.301000      3.489000  
1 1 1 4  17 21 o 82.54000 1.003000  81.82000 1.408000  83.27000 1.429000  -1.448000      2.006000  
1 1 1 4  17 22 o 39.71000 0.5237000 40.68000 0.7572000 38.74000 0.7237000 1.942000       1.047000  
1 1 1 4  17 23 o 134.0000 1.588000  136.0000 2.280000  132.0000 2.210000  3.916000       3.176000  
1 1 1 4  17 24 o 91.14000 1.004000  90.41000 1.266000  91.88000 1.559000  -1.470000      2.008000  
1 1 1 4  17 25 o 43.72000 0.4745000 42.98000 0.7733000 44.47000 0.5499000 -1.492000      0.9489000 
1 1 1 4  17 26 o 82.75000 0.7380000 82.69000 1.171000  82.81000 0.8982000 -0.1217000     1.476000  
1 1 1 4  17 27 o 99.96000 0.8784000 99.71000 1.390000  100.2000 1.074000  -0.4981000     1.757000  
1 1 1 4  17 28 o 105.3000 0.9247000 104.7000 1.462000  105.8000 1.132000  -1.068000      1.849000  
1 1 1 4  17 29 o 75.70000 0.6895000 75.51000 1.097000  75.89000 0.8357000 -0.3797000     1.379000  
1 1 1 4  17 30 o 98.92000 0.8702000 98.94000 1.381000  98.89000 1.060000  0.4848000E-01  1.740000  
1 1 1 4  17 31 o 20.39000 0.5685000 21.56000 0.9126000 19.21000 0.6780000 2.346000       1.137000  
1 1 1 4  17 32 o 87.25000 0.7717000 86.41000 1.216000  88.08000 0.9500000 -1.663000      1.543000  
1 1 1 4  17 33 o 100.2000 0.8772000 99.26000 1.381000  101.1000 1.081000  -1.815000      1.754000  
1 1 1 4  17 34 o 23.08000 0.5321000 22.67000 0.8962000 23.49000 0.5740000 -0.8198000     1.064000  
1 1 1 4  17 35 o 20.36000 0.5916000 19.54000 1.009000  21.18000 0.6187000 -1.637000      1.183000  
1 1 1 4  17 36 o 23.44000 0.5252000 23.06000 0.8704000 23.83000 0.5881000 -0.7689000     1.050000  
1 1 1 4  17 37 o 15.84000 0.8699000 15.45000 1.514000  16.24000 0.8566000 -0.7904000     1.740000  
1 1 1 4  17 38 o 40.93000 0.5175000 40.92000 0.7848000 40.94000 0.6750000 -0.2713000E-01 1.035000  
1 1 1 4  17 39 o 34.91000 0.6095000 34.59000 0.9481000 35.24000 0.7661000 -0.6506000     1.219000  
1 1 1 4  17 40 o 34.45000 0.5589000 33.99000 0.7996000 34.91000 0.7809000 -0.9152000     1.118000  
1 1 1 4  17 41 o 5.612000 1.485000  7.092000 2.344000  4.133000 1.824000  2.959000       2.970000  
1 1 1 4  17 42 f 43.49000 0.5256000 43.53000 0.8073000 43.45000 0.6732000 0.7893000E-01  1.051000  
1 1 1 4  17 43 o 14.33000 1.117000  13.96000 1.768000  14.70000 1.368000  -0.7475000     2.235000  
1 1 1 4  17 44 f 24.50000 0.8415000 23.91000 1.158000  25.09000 1.221000  -1.183000      1.683000  
1 1 1 4  17 45 o 29.43000 0.7673000 29.36000 1.057000  29.50000 1.112000  -0.1348000     1.535000  
1 1 1 4  17 46 o 8.397000 1.896000  8.093000 2.638000  8.702000 2.723000  -0.6083000     3.792000  
1 1 1 4  17 47 o 32.97000 0.7323000 33.00000 1.010000  32.94000 1.060000  0.5096000E-01  1.465000  
1 1 1 4  17 48 o 9.315000 1.883000  8.518000 2.678000  10.11000 2.647000  -1.595000      3.766000  
1 1 1 4  17 49 o 15.66000 1.767000  15.03000 2.553000  16.29000 2.444000  -1.255000      3.534000  
1 1 1 4  17 50 o 24.36000 1.241000  23.60000 1.772000  25.12000 1.737000  -1.519000      2.482000  
1 1 1 4  18 0  o 38.82000 1.153000  38.82000 1.153000  38.82000 1.153000  0.000000       0.000000  
1 1 1 4  18 1  f 94.19000 1.296000  93.88000 1.301000  94.49000 2.242000  -0.6074000     2.592000  
1 1 1 4  18 2  o 145.5000 1.561000  147.5000 2.011000  143.6000 2.389000  3.942000       3.123000  
1 1 1 4  18 3  f 33.14000 0.4578000 33.39000 0.6539000 32.89000 0.6407000 0.4930000      0.9155000 
1 1 1 4  18 4  o 99.62000 0.9067000 100.9000 1.386000  98.35000 1.169000  2.543000       1.813000  
1 1 1 4  18 5  o 99.70000 0.9044000 101.4000 1.207000  97.96000 1.347000  3.472000       1.809000  
1 1 1 4  18 6  o 52.23000 0.5499000 50.73000 0.7664000 53.73000 0.7888000 -3.005000      1.100000  
1 1 1 4  18 7  o 170.1000 1.463000  170.2000 2.315000  169.9000 1.789000  0.3697000      2.926000  
1 1 1 4  18 8  o 153.4000 1.380000  154.3000 2.098000  152.5000 1.795000  1.862000       2.761000  
1 1 1 4  18 9  o 95.87000 0.8359000 95.97000 1.323000  95.77000 1.022000  0.2057000      1.672000  
1 1 1 4  18 10 o 93.98000 0.9464000 95.31000 1.613000  92.66000 0.9910000 2.649000       1.893000  
1 1 1 4  18 11 o 85.19000 0.7869000 86.59000 1.205000  83.79000 1.013000  2.802000       1.574000  
1 1 1 4  18 12 o 134.3000 1.213000  134.6000 1.838000  134.0000 1.583000  0.5583000      2.425000  
1 1 1 4  18 13 o 50.37000 0.4876000 50.22000 0.7727000 50.52000 0.5950000 -0.3043000     0.9752000 
1 1 1 4  18 14 o 168.6000 1.449000  167.4000 2.277000  169.9000 1.791000  -2.562000      2.897000  
1 1 1 4  18 15 o 114.4000 1.170000  112.9000 1.894000  115.8000 1.374000  -2.917000      2.340000  
1 1 1 4  18 16 o 107.8000 1.112000  107.4000 1.810000  108.2000 1.292000  -0.8350000     2.223000  
1 1 1 4  18 17 o 143.2000 1.470000  143.8000 2.410000  142.7000 1.685000  1.152000       2.940000  
1 1 1 4  18 18 o 124.1000 1.283000  125.8000 2.116000  122.4000 1.450000  3.476000       2.565000  
1 1 1 4  18 19 o 111.9000 1.526000  109.2000 2.618000  114.6000 1.570000  -5.407000      3.052000  
1 1 1 4  18 20 o 68.70000 0.9855000 66.15000 1.694000  71.26000 1.008000  -5.103000      1.971000  
1 1 1 4  18 21 o 97.46000 1.071000  96.02000 1.642000  98.91000 1.374000  -2.890000      2.141000  
1 1 1 4  18 22 o 49.56000 0.8487000 50.33000 1.424000  48.79000 0.9235000 1.534000       1.697000  
1 1 1 4  18 23 o 30.43000 0.6101000 29.87000 1.003000  30.99000 0.6942000 -1.116000      1.220000  
1 1 1 4  18 24 o 130.6000 1.267000  131.4000 1.803000  129.9000 1.780000  1.473000       2.534000  
1 1 1 4  18 25 o 42.07000 0.6176000 43.33000 0.9912000 40.81000 0.7370000 2.519000       1.235000  
1 1 1 4  18 26 o 55.62000 0.7047000 55.94000 1.108000  55.29000 0.8707000 0.6475000      1.409000  
1 1 1 4  18 27 o 63.67000 0.6780000 64.29000 0.9692000 63.05000 0.9482000 1.245000       1.356000  
1 1 1 4  18 28 o 64.33000 0.6758000 64.12000 0.9553000 64.55000 0.9562000 -0.4283000     1.352000  
1 1 1 4  18 29 o 96.16000 0.9478000 95.33000 1.330000  96.99000 1.350000  -1.657000      1.896000  
1 1 1 4  18 30 o 75.45000 0.7610000 75.00000 1.073000  75.90000 1.080000  -0.8969000     1.522000  
1 1 1 4  18 31 o 34.02000 0.4417000 33.60000 0.7400000 34.43000 0.4825000 -0.8251000     0.8834000 
1 1 1 4  18 32 o 45.01000 0.4733000 44.65000 0.7677000 45.38000 0.5537000 -0.7302000     0.9466000 
1 1 1 4  18 33 o 28.42000 0.4621000 28.04000 0.7835000 28.79000 0.4902000 -0.7485000     0.9242000 
1 1 1 4  18 34 o 47.37000 0.4904000 47.01000 0.7925000 47.73000 0.5778000 -0.7285000     0.9808000 
1 1 1 4  18 35 o 45.16000 0.4806000 44.85000 0.7747000 45.47000 0.5691000 -0.6227000     0.9613000 
1 1 1 4  18 36 o 27.54000 0.5726000 27.19000 0.9980000 27.89000 0.5615000 -0.6969000     1.145000  
1 1 1 4  18 37 o 19.81000 0.6112000 19.10000 1.048000  20.52000 0.6294000 -1.419000      1.222000  
1 1 1 4  18 38 o 50.35000 0.7788000 ?        ?         50.35000 0.7788000 ?              ?         
1 1 1 4  18 39 o 19.84000 0.6559000 18.77000 1.118000  20.91000 0.6858000 -2.140000      1.312000  
1 1 1 4  18 40 o 39.99000 0.5203000 39.51000 0.7901000 40.46000 0.6771000 -0.9510000     1.041000  
1 1 1 4  18 41 o 60.76000 0.6210000 60.00000 0.9331000 61.53000 0.8198000 -1.530000      1.242000  
1 1 1 4  18 42 o 26.01000 0.7381000 26.32000 0.9059000 25.69000 1.165000  0.6377000      1.476000  
1 1 1 4  18 43 o 50.07000 0.7465000 49.89000 1.039000  50.24000 1.072000  -0.3537000     1.493000  
1 1 1 4  18 44 o 6.363000 1.826000  5.765000 2.461000  6.961000 2.698000  -1.195000      3.651000  
1 1 1 4  18 45 o 6.938000 1.874000  7.072000 2.628000  6.804000 2.672000  0.2674000      3.748000  
1 1 1 4  18 46 o 6.600000 1.778000  8.006000 2.668000  5.193000 2.352000  2.813000       3.557000  
1 1 1 4  18 47 o 26.16000 0.8280000 26.62000 1.130000  25.71000 1.211000  0.9118000      1.656000  
1 1 1 4  18 48 o 15.71000 1.750000  16.94000 2.232000  14.48000 2.695000  2.460000       3.499000  
1 1 1 4  18 49 o 7.004000 2.079000  7.721000 3.074000  6.286000 2.801000  1.434000       4.159000  
1 1 1 4  19 1  o 139.5000 1.497000  142.3000 1.940000  136.7000 2.280000  5.550000       2.994000  
1 1 1 4  19 2  o 90.31000 0.9344000 90.63000 1.086000  89.98000 1.521000  0.6530000      1.869000  
1 1 1 4  19 3  o 68.90000 0.7711000 69.22000 1.200000  68.57000 0.9689000 0.6439000      1.542000  
1 1 1 4  19 4  o 119.3000 1.287000  118.9000 1.627000  119.7000 1.995000  -0.7556000     2.575000  
1 1 1 4  19 5  o 247.7000 2.060000  247.9000 2.915000  247.5000 2.911000  0.4234000      4.120000  
1 1 1 4  19 6  f 97.83000 1.064000  97.34000 1.642000  98.32000 1.353000  -0.9857000     2.128000  
1 1 1 4  19 7  o 31.23000 0.5122000 31.44000 0.7997000 31.02000 0.6403000 0.4185000      1.024000  
1 1 1 4  19 8  o 106.8000 0.9292000 107.7000 1.477000  106.0000 1.127000  1.678000       1.858000  
1 1 1 4  19 9  o 22.49000 0.5529000 23.33000 0.9291000 21.65000 0.5997000 1.673000       1.106000  
1 1 1 4  19 10 o 233.0000 2.001000  233.1000 3.166000  232.9000 2.447000  0.2032000      4.002000  
1 1 1 4  19 11 o 68.28000 0.6170000 67.47000 0.9697000 69.08000 0.7633000 -1.603000      1.234000  
1 1 1 4  19 12 o 45.49000 0.4793000 46.61000 0.7702000 44.36000 0.5707000 2.252000       0.9586000 
1 1 1 4  19 13 o 117.8000 1.201000  113.7000 1.919000  121.8000 1.447000  -8.092000      2.403000  
1 1 1 4  19 14 o 109.1000 1.134000  110.8000 1.871000  107.3000 1.281000  3.527000       2.267000  
1 1 1 4  19 15 f 64.90000 0.5924000 65.16000 0.9414000 64.65000 0.7193000 0.5105000      1.185000  
1 1 1 4  19 16 o 50.34000 0.5127000 50.18000 0.7722000 50.50000 0.6746000 -0.3169000     1.025000  
1 1 1 4  19 17 o 85.85000 0.9061000 86.79000 1.493000  84.92000 1.027000  1.867000       1.812000  
1 1 1 4  19 18 o 52.51000 0.8094000 52.10000 1.416000  52.92000 0.7846000 -0.8193000     1.619000  
1 1 1 4  19 19 o 120.1000 1.651000  120.2000 2.863000  120.0000 1.646000  0.2266000      3.303000  
1 1 1 4  19 20 o 56.42000 0.6565000 57.02000 1.099000  55.82000 0.7183000 1.201000       1.313000  
1 1 1 4  19 21 o 14.23000 1.789000  15.95000 2.095000  12.51000 2.900000  3.444000       3.578000  
1 1 1 4  19 22 o 29.12000 0.7368000 29.09000 1.004000  29.14000 1.079000  -0.5160000E-01 1.474000  
1 1 1 4  19 23 o 99.43000 1.205000  98.95000 1.692000  99.91000 1.717000  -0.9553000     2.410000  
1 1 1 4  19 24 f 79.01000 0.9918000 80.52000 1.418000  77.51000 1.387000  3.008000       1.984000  
1 1 1 4  19 25 o 84.67000 1.051000  84.26000 1.476000  85.08000 1.496000  -0.8212000     2.101000  
1 1 1 4  19 26 o 44.11000 0.6201000 44.22000 0.9884000 44.01000 0.7491000 0.2155000      1.240000  
1 1 1 4  19 27 o 61.47000 0.8211000 62.24000 1.158000  60.69000 1.165000  1.557000       1.642000  
1 1 1 4  19 28 o 110.9000 1.335000  111.1000 1.887000  110.7000 1.889000  0.3223000      2.670000  
1 1 1 4  19 29 o 46.58000 0.6980000 46.48000 0.9725000 46.68000 1.002000  -0.1994000     1.396000  
1 1 1 4  19 30 o 46.08000 0.6928000 45.97000 0.9683000 46.19000 0.9912000 -0.2186000     1.386000  
1 1 1 4  19 31 o 33.62000 0.5941000 33.01000 0.7062000 34.22000 0.9557000 -1.212000      1.188000  
1 1 1 4  19 32 o 37.27000 0.5985000 36.74000 0.7128000 37.80000 0.9616000 -1.063000      1.197000  
1 1 1 4  19 33 o 27.21000 0.6411000 26.20000 0.7676000 28.22000 1.027000  -2.018000      1.282000  
1 1 1 4  19 34 o 35.17000 0.5063000 35.06000 0.7360000 35.28000 0.6954000 -0.2167000     1.013000  
1 1 1 4  19 35 o 32.36000 0.5502000 31.74000 0.9161000 32.97000 0.6096000 -1.230000      1.100000  
1 1 1 4  19 36 o 34.76000 0.6023000 33.83000 0.9604000 35.68000 0.7271000 -1.841000      1.205000  
1 1 1 4  19 37 o 53.91000 0.6269000 53.31000 1.038000  54.51000 0.7030000 -1.203000      1.254000  
1 1 1 4  19 38 o 40.44000 0.4782000 39.69000 0.7782000 41.20000 0.5558000 -1.505000      0.9563000 
1 1 1 4  19 39 o 11.98000 0.9491000 11.87000 1.636000  12.09000 0.9620000 -0.2225000     1.898000  
1 1 1 4  19 40 o 17.36000 0.7503000 17.74000 1.162000  16.98000 0.9497000 0.7599000      1.501000  
1 1 1 4  19 41 o 49.58000 0.6627000 49.39000 1.030000  49.77000 0.8342000 -0.3810000     1.325000  
1 1 1 4  19 42 o 29.95000 0.7558000 30.26000 1.025000  29.64000 1.111000  0.6225000      1.512000  
1 1 1 4  19 43 o 21.19000 0.9354000 21.31000 1.275000  21.08000 1.369000  0.2290000      1.871000  
1 1 1 4  19 44 o 21.75000 0.9108000 21.41000 1.253000  22.10000 1.323000  -0.6969000     1.822000  
1 1 1 4  19 45 o 7.714000 1.889000  7.801000 2.642000  7.628000 2.699000  0.1733000      3.777000  
1 1 1 4  19 46 o 10.48000 1.779000  9.293000 2.609000  11.68000 2.420000  -2.383000      3.559000  
1 1 1 4  19 47 f 6.494000 2.017000  5.663000 2.638000  7.325000 3.051000  -1.662000      4.033000  
1 1 1 4  19 48 o 8.041000 2.230000  8.550000 3.187000  7.532000 3.121000  1.018000       4.460000  
1 1 1 4  20 0  o 170.5000 2.842000  170.5000 2.842000  170.5000 2.842000  0.000000       0.000000  
1 1 1 4  20 1  o 81.93000 0.8116000 82.53000 1.152000  81.33000 1.144000  1.207000       1.623000  
1 1 1 4  20 2  o 110.5000 1.002000  110.5000 1.313000  110.5000 1.515000  0.3324000E-01  2.005000  
1 1 1 4  20 3  o 83.85000 0.8760000 83.58000 1.012000  84.12000 1.430000  -0.5414000     1.752000  
1 1 1 4  20 4  o 61.85000 0.5926000 62.48000 0.7922000 61.23000 0.8816000 1.254000       1.185000  
1 1 1 4  20 5  o 103.4000 0.8723000 103.3000 1.235000  103.4000 1.232000  -0.1068000     1.745000  
1 1 1 4  20 6  o 68.61000 1.186000  ?        ?         68.61000 1.186000  ?              ?         
1 1 1 4  20 7  o 121.6000 1.176000  121.8000 1.667000  121.5000 1.660000  0.3139000      2.352000  
1 1 1 4  20 8  o 84.74000 0.8831000 82.37000 1.416000  87.11000 1.056000  -4.739000      1.766000  
1 1 1 4  20 9  o 94.09000 0.8247000 93.25000 1.297000  94.93000 1.018000  -1.675000      1.649000  
1 1 1 4  20 10 o 167.5000 1.440000  167.2000 2.276000  167.8000 1.766000  -0.5896000     2.880000  
1 1 1 4  20 11 o 46.56000 0.4825000 45.93000 0.7643000 47.19000 0.5892000 -1.261000      0.9650000 
1 1 1 4  20 12 o 142.4000 1.228000  142.7000 1.946000  142.2000 1.499000  0.5070000      2.457000  
1 1 1 4  20 13 o 80.66000 0.7154000 80.83000 1.135000  80.49000 0.8719000 0.3395000      1.431000  
1 1 1 4  20 14 o 52.49000 0.6116000 52.45000 1.010000  52.53000 0.6907000 -0.8402000E-01 1.223000  
1 1 1 4  20 15 o 77.65000 0.6902000 77.86000 1.096000  77.44000 0.8394000 0.4245000      1.380000  
1 1 1 4  20 16 o 23.65000 0.6878000 20.40000 1.171000  26.90000 0.7224000 -6.503000      1.376000  
1 1 1 4  20 17 o 56.50000 0.8502000 56.35000 1.487000  56.65000 0.8241000 -0.2921000     1.700000  
1 1 1 4  20 18 o 68.39000 0.9748000 70.47000 1.765000  66.30000 0.8277000 4.172000       1.950000  
1 1 1 4  20 19 o 128.5000 1.891000  131.2000 3.129000  125.8000 2.124000  5.383000       3.781000  
1 1 1 4  20 20 o 133.7000 2.256000  135.0000 3.217000  132.4000 3.164000  2.517000       4.512000  
1 1 1 4  20 21 o 111.5000 1.659000  109.5000 1.865000  113.6000 2.745000  -4.120000      3.318000  
1 1 1 4  20 22 o 67.23000 1.079000  67.37000 1.757000  67.09000 1.253000  0.2831000      2.158000  
1 1 1 4  20 23 o 105.0000 1.270000  104.5000 1.784000  105.5000 1.807000  -0.9840000     2.539000  
1 1 1 4  20 24 o 27.23000 0.7759000 28.23000 1.051000  26.23000 1.141000  2.000000       1.552000  
1 1 1 4  20 25 o 84.18000 1.039000  85.19000 1.480000  83.17000 1.459000  2.017000       2.079000  
1 1 1 4  20 26 o 85.21000 1.048000  83.99000 1.458000  86.43000 1.505000  -2.441000      2.096000  
1 1 1 4  20 27 o 66.21000 0.8505000 66.78000 1.204000  65.64000 1.201000  1.141000       1.701000  
1 1 1 4  20 28 o 45.12000 0.6847000 45.88000 0.9615000 44.36000 0.9750000 1.527000       1.369000  
1 1 1 4  20 29 o 43.55000 0.6818000 44.40000 0.9561000 42.70000 0.9723000 1.699000       1.364000  
1 1 1 4  20 30 o 47.40000 0.7066000 48.07000 0.9936000 46.73000 1.005000  1.340000       1.413000  
1 1 1 4  20 31 o 81.46000 1.011000  81.10000 1.418000  81.82000 1.440000  -0.7189000     2.021000  
1 1 1 4  20 32 o 32.41000 0.6877000 32.36000 0.9487000 32.45000 0.9957000 -0.8985000E-01 1.375000  
1 1 1 4  20 33 o 76.74000 0.9629000 76.52000 1.352000  76.96000 1.372000  -0.4367000     1.926000  
1 1 1 4  20 34 o 19.44000 1.340000  21.96000 1.613000  16.92000 2.140000  5.047000       2.680000  
1 1 1 4  20 35 o 108.0000 1.189000  107.1000 1.832000  108.9000 1.516000  -1.739000      2.378000  
1 1 1 4  20 36 o 35.22000 1.004000  34.81000 1.376000  35.63000 1.461000  -0.8176000     2.007000  
1 1 1 4  20 37 o 28.49000 0.7394000 28.62000 1.006000  28.35000 1.084000  0.2677000      1.479000  
1 1 1 4  20 38 o 14.46000 1.224000  14.73000 1.624000  14.20000 1.832000  0.5329000      2.449000  
1 1 1 4  20 39 o 37.08000 0.6958000 36.74000 0.9666000 37.43000 1.001000  -0.6909000     1.392000  
1 1 1 4  20 40 o 16.42000 1.155000  15.28000 1.695000  17.55000 1.570000  -2.269000      2.311000  
1 1 1 4  20 41 o 34.28000 0.7293000 33.31000 1.016000  35.26000 1.046000  -1.946000      1.459000  
1 1 1 4  20 42 o 22.20000 0.9105000 21.97000 1.231000  22.44000 1.342000  -0.4685000     1.821000  
1 1 1 4  20 43 o 35.90000 0.7151000 34.90000 0.9922000 36.90000 1.030000  -1.999000      1.430000  
1 1 1 4  20 44 o 9.590000 1.840000  9.961000 2.520000  9.218000 2.681000  0.7430000      3.679000  
1 1 1 4  20 45 o 25.48000 0.8350000 25.11000 1.164000  25.84000 1.198000  -0.7258000     1.670000  
1 1 1 4  20 46 o 20.63000 1.374000  21.19000 1.885000  20.07000 2.001000  1.125000       2.749000  
1 1 1 4  20 47 o 13.29000 2.073000  12.44000 3.055000  14.14000 2.803000  -1.701000      4.146000  
1 1 1 4  21 0  f 213.7000 2.900000  213.7000 2.900000  213.7000 2.900000  0.000000       0.000000  
1 1 1 4  21 1  o 72.98000 0.7397000 73.22000 1.048000  72.73000 1.044000  0.4962000      1.479000  
1 1 1 4  21 2  o 130.5000 1.180000  130.9000 1.549000  130.2000 1.781000  0.6179000      2.361000  
1 1 1 4  21 3  o 116.9000 1.059000  118.0000 1.402000  115.8000 1.589000  2.202000       2.119000  
1 1 1 4  21 4  o 33.41000 0.5541000 32.99000 0.7423000 33.83000 0.8229000 -0.8449000     1.108000  
1 1 1 4  21 5  o 136.5000 1.232000  136.5000 1.614000  136.6000 1.863000  -0.6113000E-01 2.465000  
1 1 1 4  21 6  o 177.5000 1.477000  179.5000 2.113000  175.4000 2.064000  4.031000       2.954000  
1 1 1 4  21 7  o 100.6000 1.095000  99.55000 1.684000  101.6000 1.399000  -2.097000      2.190000  
1 1 1 4  21 8  f 31.65000 0.5256000 32.15000 0.8682000 31.14000 0.5928000 1.018000       1.051000  
1 1 1 4  21 9  o 89.50000 0.9064000 90.46000 1.541000  88.54000 0.9541000 1.918000       1.813000  
1 1 1 4  21 10 f 119.3000 1.080000  119.3000 1.635000  119.2000 1.411000  0.1323000      2.159000  
1 1 1 4  21 11 o 82.58000 0.7307000 82.09000 1.152000  83.06000 0.8991000 -0.9690000     1.461000  
1 1 1 4  21 12 o 169.5000 1.458000  169.6000 2.308000  169.3000 1.784000  0.2529000      2.917000  
1 1 1 4  21 13 o 101.2000 0.9262000 102.5000 1.417000  99.90000 1.194000  2.628000       1.852000  
1 1 1 4  21 14 o 100.4000 0.8754000 100.3000 1.384000  100.5000 1.072000  -0.1873000     1.751000  
1 1 1 4  21 15 o 75.29000 0.6752000 76.22000 1.078000  74.36000 0.8135000 1.860000       1.350000  
1 1 1 4  21 16 o 105.9000 1.166000  109.6000 1.861000  102.2000 1.406000  7.345000       2.332000  
1 1 1 4  21 17 o 33.56000 0.7011000 34.08000 1.289000  33.05000 0.5513000 1.030000       1.402000  
1 1 1 4  21 18 o 58.61000 1.125000  58.07000 1.569000  59.15000 1.613000  -1.078000      2.250000  
1 1 1 4  21 19 o 114.9000 1.958000  114.8000 2.764000  115.0000 2.773000  -0.1710000     3.915000  
1 1 1 4  21 20 f 112.0000 1.652000  112.3000 1.908000  111.6000 2.698000  0.7547000      3.304000  
1 1 1 4  21 21 o 4.350000 1.472000  4.254000 2.037000  4.446000 2.126000  -0.1921000     2.944000  
1 1 1 4  21 22 o 59.09000 0.7938000 60.24000 1.130000  57.94000 1.116000  2.302000       1.588000  
1 1 1 4  21 23 o 104.6000 1.263000  104.6000 1.783000  104.7000 1.790000  -0.8346000E-01 2.526000  
1 1 1 4  21 24 o 55.65000 0.9387000 55.82000 1.071000  55.48000 1.542000  0.3433000      1.877000  
1 1 1 4  21 25 o 73.91000 1.141000  74.73000 1.866000  73.10000 1.316000  1.634000       2.283000  
1 1 1 4  21 26 o 26.01000 0.7309000 25.70000 1.026000  26.31000 1.042000  -0.6074000     1.462000  
1 1 1 4  21 27 o 65.50000 0.8454000 65.49000 1.190000  65.50000 1.202000  -0.1346000E-01 1.691000  
1 1 1 4  21 28 o 43.55000 0.6829000 44.75000 0.9597000 42.34000 0.9717000 2.412000       1.366000  
1 1 1 4  21 29 o 75.15000 0.9421000 74.60000 1.319000  75.70000 1.345000  -1.100000      1.884000  
1 1 1 4  21 30 o 33.33000 0.6917000 32.51000 0.9618000 34.14000 0.9943000 -1.629000      1.383000  
1 1 1 4  21 31 o 57.03000 0.7787000 57.42000 1.095000  56.63000 1.107000  0.7900000      1.557000  
1 1 1 4  21 32 f 52.44000 0.7461000 52.39000 1.038000  52.48000 1.072000  -0.8765000E-01 1.492000  
1 1 1 4  21 33 o 31.90000 0.9733000 31.40000 1.352000  32.40000 1.400000  -0.9937000     1.947000  
1 1 1 4  21 34 o 39.19000 0.6931000 38.57000 0.9571000 39.80000 1.003000  -1.231000      1.386000  
1 1 1 4  21 35 o 13.18000 2.006000  12.46000 2.820000  13.91000 2.855000  -1.449000      4.013000  
1 1 1 4  21 36 o 49.65000 0.7349000 49.67000 1.026000  49.63000 1.052000  0.4136000E-01  1.470000  
1 1 1 4  21 37 o 38.34000 0.6936000 37.29000 0.9600000 39.38000 1.001000  -2.087000      1.387000  
1 1 1 4  21 38 o 25.24000 0.7997000 25.21000 1.096000  25.27000 1.165000  -0.5910000E-01 1.599000  
1 1 1 4  21 39 o 21.65000 0.9217000 22.56000 1.221000  20.75000 1.381000  1.811000       1.843000  
1 1 1 4  21 40 f 31.97000 0.7485000 31.15000 1.042000  32.80000 1.075000  -1.646000      1.497000  
1 1 1 4  21 41 o 20.38000 0.9824000 19.76000 1.387000  21.01000 1.392000  -1.252000      1.965000  
1 1 1 4  21 42 o 40.04000 0.7181000 39.61000 1.002000  40.46000 1.029000  -0.8472000     1.436000  
1 1 1 4  21 43 o 15.22000 1.242000  14.07000 1.833000  16.37000 1.677000  -2.298000      2.484000  
1 1 1 4  21 44 o 21.95000 0.9045000 22.25000 1.248000  21.66000 1.310000  0.5919000      1.809000  
1 1 1 4  21 45 o 10.06000 2.209000  9.404000 3.128000  10.72000 3.119000  -1.318000      4.417000  
1 1 1 4  21 46 o 13.65000 1.999000  14.12000 2.722000  13.17000 2.928000  0.9550000      3.998000  
1 1 1 4  22 0  o 11.77000 1.195000  11.77000 1.195000  11.77000 1.195000  0.000000       0.000000  
1 1 1 4  22 1  o 74.24000 0.6967000 73.92000 1.051000  74.55000 0.9147000 -0.6345000     1.393000  
1 1 1 4  22 2  o 228.3000 2.195000  226.6000 3.081000  230.0000 3.128000  -3.424000      4.390000  
1 1 1 4  22 3  o 87.41000 0.9616000 87.45000 1.218000  87.37000 1.489000  0.8199000E-01  1.923000  
1 1 1 4  22 4  o 25.89000 0.4881000 25.29000 0.6645000 26.49000 0.7150000 -1.204000      0.9761000 
1 1 1 4  22 5  o 26.73000 0.5720000 25.33000 0.7831000 28.12000 0.8339000 -2.795000      1.144000  
1 1 1 4  22 6  o 101.2000 0.9227000 101.1000 1.210000  101.4000 1.394000  -0.3127000     1.845000  
1 1 1 4  22 7  o 28.65000 0.5282000 27.65000 0.8745000 29.64000 0.5926000 -1.987000      1.056000  
1 1 1 4  22 8  o 45.76000 0.4713000 45.06000 0.7415000 46.46000 0.5819000 -1.397000      0.9425000 
1 1 1 4  22 9  o 38.10000 0.4484000 37.55000 0.7112000 38.65000 0.5464000 -1.093000      0.8968000 
1 1 1 4  22 10 o 32.65000 0.4488000 32.21000 0.7183000 33.09000 0.5383000 -0.8805000     0.8976000 
1 1 1 4  22 11 o 57.98000 0.5482000 58.01000 0.8694000 57.95000 0.6680000 0.5922000E-01  1.096000  
1 1 1 4  22 12 o 158.4000 1.567000  158.2000 2.648000  158.7000 1.675000  -0.5122000     3.133000  
1 1 1 4  22 13 o 53.09000 0.9375000 ?        ?         53.09000 0.9375000 ?              ?         
1 1 1 4  22 14 o 92.47000 0.8136000 92.58000 1.288000  92.36000 0.9950000 0.2155000      1.627000  
1 1 1 4  22 15 o 32.75000 0.6054000 ?        ?         32.75000 0.6054000 ?              ?         
1 1 1 4  22 16 o 159.8000 1.647000  161.7000 2.715000  157.8000 1.865000  3.908000       3.294000  
1 1 1 4  22 17 o 62.95000 0.9541000 63.64000 1.684000  62.25000 0.8982000 1.389000       1.908000  
1 1 1 4  22 18 o 42.35000 1.026000  42.37000 1.412000  42.33000 1.488000  0.4182000E-01  2.052000  
1 1 1 4  22 19 f 77.35000 0.9644000 77.35000 1.358000  77.35000 1.370000  -0.1266000E-02 1.929000  
1 1 1 4  22 20 o 132.5000 1.578000  134.2000 2.258000  130.7000 2.206000  3.543000       3.157000  
1 1 1 4  22 21 o 75.33000 0.9414000 75.86000 1.333000  74.80000 1.329000  1.059000       1.883000  
1 1 1 4  22 22 o 18.87000 0.8653000 20.13000 1.122000  17.61000 1.317000  2.521000       1.731000  
1 1 1 4  22 23 o 45.78000 0.6787000 46.20000 0.9512000 45.37000 0.9684000 0.8254000      1.357000  
1 1 1 4  22 24 o 97.41000 1.181000  98.23000 1.679000  96.58000 1.661000  1.650000       2.362000  
1 1 1 4  22 25 o 80.89000 1.000000  80.46000 1.404000  81.32000 1.425000  -0.8572000     2.000000  
1 1 1 4  22 26 o 49.83000 0.7131000 50.28000 1.003000  49.38000 1.014000  0.9054000      1.426000  
1 1 1 4  22 27 o 56.91000 0.9461000 56.24000 1.071000  57.57000 1.559000  -1.333000      1.892000  
1 1 1 4  22 28 f 19.79000 1.270000  19.00000 1.811000  20.57000 1.781000  -1.570000      2.540000  
1 1 1 4  22 29 o 58.17000 0.9587000 58.00000 1.555000  58.34000 1.122000  -0.3366000     1.917000  
1 1 1 4  22 30 o 85.40000 1.056000  86.44000 1.504000  84.36000 1.482000  2.087000       2.111000  
1 1 1 4  22 31 o 23.58000 1.019000  24.28000 1.088000  22.89000 1.723000  1.385000       2.038000  
1 1 1 4  22 32 o 65.03000 1.208000  66.43000 1.714000  63.63000 1.704000  2.800000       2.417000  
1 1 1 4  22 33 o 29.11000 0.7556000 28.56000 1.045000  29.67000 1.092000  -1.110000      1.511000  
1 1 1 4  22 34 o 39.77000 1.003000  37.97000 1.397000  41.57000 1.438000  -3.600000      2.005000  
1 1 1 4  22 35 o 22.21000 0.8709000 21.25000 1.219000  23.18000 1.245000  -1.932000      1.742000  
1 1 1 4  22 36 o 37.09000 0.7009000 36.85000 0.9737000 37.32000 1.009000  -0.4742000     1.402000  
1 1 1 4  22 37 o 43.63000 0.7128000 44.05000 0.9990000 43.21000 1.017000  0.8417000      1.426000  
1 1 1 4  22 38 o 27.22000 0.7985000 27.59000 1.096000  26.85000 1.162000  0.7358000      1.597000  
1 1 1 4  22 39 o 52.50000 0.7651000 52.56000 1.072000  52.44000 1.092000  0.1198000      1.530000  
1 1 1 4  22 40 o 44.46000 0.7262000 43.62000 1.011000  45.29000 1.042000  -1.674000      1.452000  
1 1 1 4  22 41 o 31.13000 0.7509000 30.54000 1.053000  31.71000 1.071000  -1.177000      1.502000  
1 1 1 4  22 42 o 43.22000 0.7241000 43.28000 1.013000  43.16000 1.035000  0.1243000      1.448000  
1 1 1 4  22 43 o 8.485000 1.925000  8.018000 2.710000  8.952000 2.733000  -0.9336000     3.849000  
1 1 1 4  22 44 o 14.38000 1.854000  14.70000 2.513000  14.07000 2.727000  0.6396000      3.708000  
1 1 1 4  22 45 f 13.39000 2.002000  12.01000 3.046000  14.77000 2.599000  -2.757000      4.004000  
1 1 1 4  23 0  o 163.1000 1.923000  163.1000 1.923000  163.1000 1.923000  0.000000       0.000000  
1 1 1 4  23 1  o 64.17000 0.5724000 64.46000 0.8140000 63.89000 0.8051000 0.5756000      1.145000  
1 1 1 4  23 2  o 25.01000 0.6762000 21.24000 0.9692000 28.77000 0.9432000 -7.526000      1.352000  
1 1 1 4  23 3  o 100.6000 1.101000  102.2000 1.722000  99.02000 1.373000  3.183000       2.203000  
1 1 1 4  23 4  o 158.8000 1.628000  157.8000 1.861000  159.8000 2.671000  -2.008000      3.256000  
1 1 1 4  23 5  o 121.2000 1.247000  120.7000 1.434000  121.7000 2.040000  -1.051000      2.493000  
1 1 1 4  23 6  o 56.78000 0.5636000 56.34000 0.7438000 57.22000 0.8470000 -0.8871000     1.127000  
1 1 1 4  23 7  o 39.75000 0.5582000 38.87000 0.8703000 40.62000 0.6992000 -1.752000      1.116000  
1 1 1 4  23 8  o 124.6000 1.126000  124.2000 1.700000  124.9000 1.478000  -0.6744000     2.253000  
1 1 1 4  23 9  o 72.30000 0.7775000 72.94000 1.278000  71.65000 0.8855000 1.288000       1.555000  
1 1 1 4  23 10 o 86.30000 0.7640000 86.46000 1.211000  86.13000 0.9318000 0.3307000      1.528000  
1 1 1 4  23 11 o 92.49000 0.8162000 93.01000 1.297000  91.96000 0.9912000 1.053000       1.632000  
1 1 1 4  23 12 o 14.06000 0.7940000 15.19000 1.253000  12.94000 0.9754000 2.249000       1.588000  
1 1 1 4  23 13 o 58.13000 0.5790000 58.25000 0.8903000 58.01000 0.7404000 0.2332000      1.158000  
1 1 1 4  23 14 o 79.72000 0.8417000 80.37000 1.385000  79.06000 0.9575000 1.312000       1.683000  
1 1 1 4  23 15 o 66.38000 0.7231000 66.93000 1.185000  65.82000 0.8293000 1.111000       1.446000  
1 1 1 4  23 16 o 42.64000 0.7577000 43.28000 1.357000  42.00000 0.6751000 1.280000       1.515000  
1 1 1 4  23 17 o 33.33000 0.7472000 33.53000 1.306000  33.13000 0.7254000 0.4075000      1.494000  
1 1 1 4  23 18 o 30.21000 0.6564000 30.12000 0.9004000 30.29000 0.9553000 -0.1772000     1.313000  
1 1 1 4  23 19 o 25.17000 0.6911000 25.85000 0.9321000 24.49000 1.021000  1.361000       1.382000  
1 1 1 4  23 20 o 38.13000 0.6469000 38.81000 0.8971000 37.44000 0.9322000 1.365000       1.294000  
1 1 1 4  23 21 o 41.34000 0.6571000 42.13000 0.9144000 40.55000 0.9439000 1.576000       1.314000  
1 1 1 4  23 22 o 97.60000 1.183000  98.00000 1.674000  97.19000 1.671000  0.8126000      2.366000  
1 1 1 4  23 23 o 69.80000 0.8831000 70.38000 1.249000  69.23000 1.248000  1.157000       1.766000  
1 1 1 4  23 24 o 59.05000 0.7798000 59.97000 1.106000  58.14000 1.099000  1.826000       1.560000  
1 1 1 4  23 25 o 76.01000 0.9486000 75.82000 1.334000  76.20000 1.349000  -0.3730000     1.897000  
1 1 1 4  23 26 o 36.68000 0.6595000 36.73000 0.9207000 36.62000 0.9444000 0.1049000      1.319000  
1 1 1 4  23 27 o 14.85000 1.109000  14.63000 1.561000  15.07000 1.576000  -0.4390000     2.218000  
1 1 1 4  23 28 o 43.04000 0.6836000 43.65000 0.9533000 42.43000 0.9800000 1.220000       1.367000  
1 1 1 4  23 29 o 45.84000 0.7020000 45.97000 0.9803000 45.70000 1.005000  0.2687000      1.404000  
1 1 1 4  23 30 o 10.37000 2.141000  10.59000 2.937000  10.15000 3.117000  0.4435000      4.283000  
1 1 1 4  23 31 o 39.94000 0.9599000 39.83000 1.330000  40.04000 1.384000  -0.2142000     1.920000  
1 1 1 4  23 32 o 33.20000 1.045000  ?        ?         33.20000 1.045000  ?              ?         
1 1 1 4  23 33 o 36.39000 1.034000  36.65000 1.444000  36.13000 1.481000  0.5127000      2.068000  
1 1 1 4  23 34 o 22.47000 0.8745000 21.94000 1.213000  23.00000 1.260000  -1.057000      1.749000  
1 1 1 4  23 35 o 58.59000 0.8032000 59.37000 1.137000  57.81000 1.134000  1.556000       1.606000  
1 1 1 4  23 36 o 35.31000 0.7275000 34.79000 1.012000  35.83000 1.045000  -1.044000      1.455000  
1 1 1 4  23 37 o 27.51000 0.7937000 27.02000 1.111000  28.00000 1.134000  -0.9822000     1.587000  
1 1 1 4  23 38 o 35.02000 0.7233000 35.26000 1.004000  34.78000 1.042000  0.4822000      1.447000  
1 1 1 4  23 39 o 33.21000 0.7348000 33.77000 1.020000  32.64000 1.058000  1.133000       1.470000  
1 1 1 4  23 40 o 61.21000 0.8342000 60.82000 1.168000  61.59000 1.192000  -0.7746000     1.668000  
1 1 1 4  23 41 o 13.35000 1.463000  12.61000 2.152000  14.09000 1.982000  -1.478000      2.926000  
1 1 1 4  23 42 o 8.647000 1.933000  8.686000 2.698000  8.608000 2.769000  0.7801000E-01  3.866000  
1 1 1 4  23 43 o 35.82000 1.027000  36.31000 1.429000  35.34000 1.476000  0.9676000      2.055000  
1 1 1 4  23 44 o 29.78000 1.560000  ?        ?         29.78000 1.560000  ?              ?         
1 1 1 4  24 0  o 48.43000 0.9403000 48.43000 0.9403000 48.43000 0.9403000 0.000000       0.000000  
1 1 1 4  24 1  o 146.9000 1.227000  146.4000 1.730000  147.4000 1.741000  -0.9498000     2.454000  
1 1 1 4  24 2  o 156.5000 1.306000  156.8000 1.852000  156.2000 1.843000  0.6485000      2.612000  
1 1 1 4  24 3  o 23.68000 0.5570000 24.30000 0.8614000 23.06000 0.7064000 1.233000       1.114000  
1 1 1 4  24 4  o 50.45000 0.5811000 49.86000 0.8201000 51.04000 0.8236000 -1.186000      1.162000  
1 1 1 4  24 5  o 32.53000 0.5193000 32.22000 0.7278000 32.84000 0.7408000 -0.6195000     1.039000  
1 1 1 4  24 6  o 36.79000 0.6001000 34.98000 0.8045000 38.59000 0.8907000 -3.607000      1.200000  
1 1 1 4  24 7  o 103.4000 0.9446000 104.0000 1.250000  102.8000 1.416000  1.259000       1.889000  
1 1 1 4  24 8  o 64.05000 0.6220000 62.98000 0.9329000 65.12000 0.8228000 -2.137000      1.244000  
1 1 1 4  24 9  o 23.69000 0.5441000 23.71000 0.8714000 23.68000 0.6517000 0.3136000E-01  1.088000  
1 1 1 4  24 10 o 70.10000 0.7669000 70.99000 1.265000  69.21000 0.8665000 1.774000       1.534000  
1 1 1 4  24 11 o 76.33000 0.6878000 76.72000 1.093000  75.95000 0.8353000 0.7664000      1.376000  
1 1 1 4  24 12 o 70.23000 0.6646000 69.64000 1.005000  70.83000 0.8695000 -1.189000      1.329000  
1 1 1 4  24 13 o 53.14000 0.6001000 53.06000 0.9853000 53.21000 0.6853000 -0.1500000     1.200000  
1 1 1 4  24 14 o 48.55000 0.4821000 49.28000 0.7760000 47.83000 0.5723000 1.453000       0.9642000 
1 1 1 4  24 15 o 42.07000 0.7411000 42.12000 1.317000  42.02000 0.6803000 0.9484000E-01  1.482000  
1 1 1 4  24 16 o 91.84000 1.013000  92.38000 1.583000  91.31000 1.264000  1.064000       2.026000  
1 1 1 4  24 17 o 40.28000 0.6453000 39.84000 0.8898000 40.71000 0.9348000 -0.8740000     1.291000  
1 1 1 4  24 18 o 51.31000 0.7101000 50.53000 0.9852000 52.09000 1.023000  -1.565000      1.420000  
1 1 1 4  24 19 o 66.10000 1.200000  66.27000 1.690000  65.92000 1.705000  0.3494000      2.401000  
1 1 1 4  24 20 o 49.63000 0.8716000 49.82000 0.9842000 49.44000 1.439000  0.3801000      1.743000  
1 1 1 4  24 21 o 30.08000 0.6673000 30.32000 0.9068000 29.84000 0.9792000 0.4882000      1.335000  
1 1 1 4  24 22 o 18.07000 0.8741000 17.99000 1.189000  18.14000 1.281000  -0.1428000     1.748000  
1 1 1 4  24 23 o 56.12000 0.7562000 57.06000 1.071000  55.18000 1.068000  1.884000       1.512000  
1 1 1 4  24 24 o 11.42000 1.401000  10.10000 2.131000  12.73000 1.820000  -2.622000      2.802000  
1 1 1 4  24 25 o 51.74000 0.7239000 52.52000 1.023000  50.96000 1.024000  1.555000       1.448000  
1 1 1 4  24 26 o 17.52000 0.9440000 18.06000 1.249000  16.98000 1.416000  1.078000       1.888000  
1 1 1 4  24 27 o 43.56000 0.6836000 43.83000 0.9566000 43.29000 0.9769000 0.5397000      1.367000  
1 1 1 4  24 28 o 11.15000 1.533000  10.24000 2.252000  12.05000 2.082000  -1.815000      3.067000  
1 1 1 4  24 29 o 42.90000 0.9771000 42.66000 1.355000  43.14000 1.408000  -0.4768000     1.954000  
1 1 1 4  24 30 o 16.68000 1.293000  17.38000 1.951000  15.98000 1.696000  1.401000       2.586000  
1 1 1 4  24 31 o 18.89000 1.411000  17.34000 2.100000  20.45000 1.885000  -3.110000      2.822000  
1 1 1 4  24 32 o 11.10000 2.055000  13.76000 2.654000  8.433000 3.139000  5.327000       4.110000  
1 1 1 4  24 33 o 29.71000 0.7276000 30.05000 1.013000  29.38000 1.045000  0.6688000      1.455000  
1 1 1 4  24 34 o 5.634000 1.790000  5.611000 2.444000  5.656000 2.617000  -0.4528000E-01 3.581000  
1 1 1 4  24 35 o 32.55000 1.035000  32.90000 1.434000  32.19000 1.492000  0.7154000      2.070000  
1 1 1 4  24 36 o 19.33000 1.055000  19.05000 1.508000  19.62000 1.476000  -0.5684000     2.110000  
1 1 1 4  24 37 o 19.76000 0.9887000 20.28000 1.338000  19.24000 1.456000  1.045000       1.977000  
1 1 1 4  24 38 o 19.84000 0.9981000 19.63000 1.400000  20.06000 1.423000  -0.4319000     1.996000  
1 1 1 4  24 39 o 5.938000 1.782000  5.800000 2.481000  6.076000 2.560000  -0.2767000     3.565000  
1 1 1 4  24 40 o 22.66000 0.9350000 23.19000 1.275000  22.13000 1.368000  1.056000       1.870000  
1 1 1 4  24 41 o 20.30000 1.018000  19.88000 1.443000  20.72000 1.436000  -0.8306000     2.036000  
1 1 1 4  24 42 o 34.72000 1.040000  34.56000 1.465000  34.89000 1.477000  -0.3349000     2.080000  
1 1 1 4  25 0  o 12.63000 1.199000  12.63000 1.199000  12.63000 1.199000  0.000000       0.000000  
1 1 1 4  25 1  o 87.72000 0.7532000 87.64000 1.065000  87.79000 1.065000  -0.1589000     1.506000  
1 1 1 4  25 2  o 35.22000 0.4690000 35.41000 0.6332000 35.04000 0.6921000 0.3689000      0.9380000 
1 1 1 4  25 3  o 99.82000 0.8474000 99.48000 1.197000  100.2000 1.200000  -0.6767000     1.695000  
1 1 1 4  25 4  f 73.06000 0.7425000 72.53000 1.044000  73.59000 1.056000  -1.063000      1.485000  
1 1 1 4  25 5  f 90.45000 0.8382000 89.25000 1.084000  91.65000 1.279000  -2.402000      1.676000  
1 1 1 4  25 6  o 98.58000 0.9073000 97.27000 1.173000  99.89000 1.385000  -2.619000      1.815000  
1 1 1 4  25 7  o 21.16000 0.5349000 22.15000 0.7341000 20.17000 0.7782000 1.981000       1.070000  
1 1 1 4  25 8  o 32.70000 0.5776000 32.66000 0.8637000 32.75000 0.7671000 -0.9025000E-01 1.155000  
1 1 1 4  25 9  o 90.29000 0.8307000 90.07000 1.255000  90.51000 1.088000  -0.4360000     1.661000  
1 1 1 4  25 10 o 23.81000 0.4686000 23.76000 0.7531000 23.86000 0.5579000 -0.9148000E-01 0.9372000 
1 1 1 4  25 11 o 22.57000 0.5963000 23.31000 0.9847000 21.82000 0.6728000 1.484000       1.193000  
1 1 1 4  25 12 o 112.1000 1.153000  111.0000 1.875000  113.2000 1.344000  -2.154000      2.307000  
1 1 1 4  25 13 o 44.10000 0.4812000 45.44000 0.7508000 42.76000 0.6021000 2.683000       0.9624000 
1 1 1 4  25 14 o 71.37000 0.7613000 71.62000 1.250000  71.12000 0.8689000 0.4976000      1.523000  
1 1 1 4  25 15 o 32.89000 0.5508000 33.44000 0.8830000 32.34000 0.6586000 1.095000       1.102000  
1 1 1 4  25 16 o 52.80000 0.6467000 53.92000 1.023000  51.68000 0.7915000 2.236000       1.293000  
1 1 1 4  25 17 o 20.74000 0.7863000 20.23000 1.100000  21.26000 1.124000  -1.023000      1.573000  
1 1 1 4  25 18 o 95.33000 1.157000  96.98000 1.657000  93.69000 1.616000  3.285000       2.314000  
1 1 1 4  25 19 o 50.54000 0.7078000 51.08000 0.9946000 49.99000 1.007000  1.098000       1.416000  
1 1 1 4  25 20 o 40.93000 0.6566000 41.67000 0.9159000 40.18000 0.9411000 1.490000       1.313000  
1 1 1 4  25 21 o 26.91000 0.6966000 26.76000 0.9655000 27.06000 1.004000  -0.2984000     1.393000  
1 1 1 4  25 22 o 31.45000 0.8199000 32.28000 1.321000  30.63000 0.9714000 1.654000       1.640000  
1 1 1 4  25 23 o 52.65000 1.048000  53.00000 1.476000  52.29000 1.488000  0.7114000      2.096000  
1 1 1 4  25 24 f 41.12000 0.8288000 41.48000 0.9245000 40.76000 1.376000  0.7198000      1.658000  
1 1 1 4  25 25 o 42.20000 0.6746000 42.68000 0.9418000 41.72000 0.9660000 0.9666000      1.349000  
1 1 1 4  25 26 o 29.32000 0.6918000 28.34000 0.9665000 30.31000 0.9901000 -1.972000      1.384000  
1 1 1 4  25 27 o 34.72000 0.6816000 34.89000 0.9417000 34.55000 0.9858000 0.3423000      1.363000  
1 1 1 4  25 28 o 44.85000 0.9925000 45.04000 1.396000  44.66000 1.411000  0.3801000      1.985000  
1 1 1 4  25 29 o 11.74000 1.565000  12.11000 2.091000  11.37000 2.329000  0.7443000      3.130000  
1 1 1 4  25 30 o 43.75000 1.000000  44.04000 1.410000  43.45000 1.420000  0.5927000      2.000000  
1 1 1 4  25 31 o 44.78000 0.8709000 45.90000 1.011000  43.66000 1.418000  2.235000       1.742000  
1 1 1 4  25 32 o 15.07000 1.244000  13.11000 1.951000  17.04000 1.545000  -3.927000      2.488000  
1 1 1 4  25 33 o 14.36000 1.293000  14.62000 1.748000  14.11000 1.906000  0.5150000      2.587000  
1 1 1 4  25 34 o 17.40000 1.105000  18.04000 1.466000  16.77000 1.652000  1.268000       2.209000  
1 1 1 4  25 35 o 17.48000 1.104000  16.23000 1.594000  18.72000 1.528000  -2.489000      2.208000  
1 1 1 4  25 36 o 20.11000 0.9856000 19.90000 1.377000  20.33000 1.410000  -0.4373000     1.971000  
1 1 1 4  25 37 o 19.18000 1.044000  19.06000 1.461000  19.30000 1.492000  -0.2403000     2.089000  
1 1 1 4  25 38 o 12.18000 1.855000  13.30000 2.076000  11.06000 3.074000  2.243000       3.710000  
1 1 1 4  25 39 o 25.15000 1.038000  24.68000 1.661000  25.63000 1.246000  -0.9550000     2.077000  
1 1 1 4  25 40 o 27.36000 1.137000  27.78000 1.567000  26.95000 1.648000  0.8328000      2.275000  
1 1 1 4  25 41 o 13.24000 2.035000  13.82000 2.720000  12.65000 3.028000  1.166000       4.070000  
1 1 1 4  26 0  o 80.08000 1.124000  80.08000 1.124000  80.08000 1.124000  0.000000       0.000000  
1 1 1 4  26 1  o 131.8000 1.105000  132.0000 1.565000  131.5000 1.560000  0.4061000      2.210000  
1 1 1 4  26 2  o 63.42000 0.5706000 63.27000 0.8077000 63.56000 0.8063000 -0.2924000     1.141000  
1 1 1 4  26 3  o 132.9000 1.114000  132.9000 1.576000  132.9000 1.576000  -0.5357000E-01 2.229000  
1 1 1 4  26 4  o 69.21000 0.7482000 70.54000 1.232000  67.88000 0.8490000 2.662000       1.496000  
1 1 1 4  26 5  o 34.90000 0.5473000 35.77000 0.8374000 34.04000 0.7047000 1.734000       1.095000  
1 1 1 4  26 6  o 16.78000 0.7629000 17.25000 0.8420000 16.31000 1.272000  0.9362000      1.526000  
1 1 1 4  26 7  f 64.89000 0.7094000 63.68000 0.8146000 66.10000 1.162000  -2.416000      1.419000  
1 1 1 4  26 8  o 53.64000 0.5377000 53.57000 0.7175000 53.72000 0.8011000 -0.1497000     1.075000  
1 1 1 4  26 9  o 25.52000 0.4601000 25.67000 0.7077000 25.37000 0.5881000 0.3038000      0.9201000 
1 1 1 4  26 10 f 16.01000 0.6864000 16.92000 1.114000  15.10000 0.8023000 1.820000       1.373000  
1 1 1 4  26 11 o 29.43000 0.4929000 29.76000 0.8205000 29.10000 0.5462000 0.6659000      0.9857000 
1 1 1 4  26 12 o 67.98000 0.7075000 67.53000 1.194000  68.44000 0.7594000 -0.9040000     1.415000  
1 1 1 4  26 13 o 42.24000 0.5888000 ?        ?         42.24000 0.5888000 ?              ?         
1 1 1 4  26 14 o 33.57000 0.4345000 34.42000 0.6630000 32.72000 0.5618000 1.704000       0.8691000 
1 1 1 4  26 15 o 59.47000 0.7802000 59.57000 1.094000  59.37000 1.113000  0.2028000      1.560000  
1 1 1 4  26 16 o 83.55000 0.9357000 84.97000 1.468000  82.13000 1.161000  2.842000       1.871000  
1 1 1 4  26 17 o 36.08000 0.6413000 36.92000 0.8882000 35.23000 0.9252000 1.692000       1.283000  
1 1 1 4  26 18 o 31.46000 0.6439000 32.00000 0.8835000 30.92000 0.9370000 1.075000       1.288000  
1 1 1 4  26 19 o 18.58000 0.8489000 18.53000 1.162000  18.64000 1.238000  -0.1052000     1.698000  
1 1 1 4  26 20 o 56.20000 0.7536000 55.97000 1.055000  56.43000 1.077000  -0.4585000     1.507000  
1 1 1 4  26 21 o 12.69000 1.250000  10.85000 1.946000  14.53000 1.569000  -3.685000      2.499000  
1 1 1 4  26 22 o 32.10000 0.6564000 32.68000 0.8940000 31.52000 0.9613000 1.167000       1.313000  
1 1 1 4  26 23 o 11.82000 1.345000  12.01000 1.809000  11.64000 1.992000  0.3713000      2.691000  
1 1 1 4  26 24 o 12.43000 1.331000  13.11000 1.686000  11.76000 2.059000  1.350000       2.662000  
1 1 1 4  26 25 f 44.02000 0.6912000 43.75000 0.9608000 44.30000 0.9940000 -0.5505000     1.382000  
1 1 1 4  26 26 o 26.62000 0.9468000 26.82000 1.540000  26.41000 1.102000  0.4129000      1.894000  
1 1 1 4  26 27 o 62.51000 1.682000  62.51000 1.682000  ?        ?         ?              ?         
1 1 1 4  26 28 o 36.24000 0.6940000 36.55000 0.9653000 35.92000 0.9974000 0.6242000      1.388000  
1 1 1 4  26 29 o 51.81000 1.055000  52.49000 1.495000  51.13000 1.488000  1.364000       2.109000  
1 1 1 4  26 30 o 13.88000 1.313000  14.75000 1.680000  13.02000 2.019000  1.729000       2.627000  
1 1 1 4  26 31 o 23.32000 0.8495000 24.37000 1.154000  22.28000 1.247000  2.091000       1.699000  
1 1 1 4  26 32 o 41.76000 0.7133000 41.70000 0.9982000 41.82000 1.019000  -0.1165000     1.427000  
1 1 1 4  26 33 o 35.76000 0.7102000 35.95000 0.9885000 35.57000 1.020000  0.3857000      1.420000  
1 1 1 4  26 34 o 23.45000 0.8607000 23.96000 1.176000  22.93000 1.257000  1.032000       1.721000  
1 1 1 4  26 35 o 18.73000 1.035000  18.42000 1.457000  19.04000 1.470000  -0.6194000     2.070000  
1 1 1 4  26 36 o 13.20000 1.511000  14.45000 1.827000  11.94000 2.408000  2.514000       3.022000  
1 1 1 4  26 37 o 8.994000 1.928000  8.733000 2.717000  9.256000 2.736000  -0.5227000     3.856000  
1 1 1 4  26 38 o 8.017000 1.936000  7.230000 2.692000  8.804000 2.785000  -1.573000      3.873000  
1 1 1 4  26 39 o 12.35000 2.096000  12.69000 2.879000  12.02000 3.048000  0.6706000      4.193000  
1 1 1 4  26 40 o 9.165000 2.288000  9.506000 3.234000  8.824000 3.238000  0.6813000      4.577000  
1 1 1 4  27 0  o 93.89000 1.130000  93.89000 1.130000  93.89000 1.130000  0.000000       0.000000  
1 1 1 4  27 1  o 29.19000 0.5610000 28.10000 0.6843000 30.27000 0.8891000 -2.176000      1.122000  
1 1 1 4  27 2  o 39.16000 0.4751000 38.71000 0.7280000 39.61000 0.6108000 -0.8951000     0.9502000 
1 1 1 4  27 3  o 40.23000 0.4359000 40.20000 0.6216000 40.27000 0.6113000 -0.6627000E-01 0.8718000 
1 1 1 4  27 4  o 40.70000 0.4398000 40.50000 0.6240000 40.91000 0.6198000 -0.4161000     0.8796000 
1 1 1 4  27 5  o 102.8000 0.9406000 102.5000 1.421000  103.2000 1.233000  -0.7068000     1.881000  
1 1 1 4  27 6  o 7.419000 1.311000  9.166000 1.577000  5.672000 2.095000  3.493000       2.622000  
1 1 1 4  27 7  o 39.79000 0.4708000 39.75000 0.6278000 39.83000 0.7018000 -0.7113000E-01 0.9417000 
1 1 1 4  27 8  o 68.56000 0.6506000 68.42000 0.8611000 68.69000 0.9756000 -0.2683000     1.301000  
1 1 1 4  27 9  o 22.48000 0.5518000 23.41000 0.9024000 21.54000 0.6353000 1.870000       1.104000  
1 1 1 4  27 10 o 87.86000 0.9181000 87.58000 1.498000  88.13000 1.061000  -0.5467000     1.836000  
1 1 1 4  27 11 o 16.72000 0.7074000 16.36000 1.218000  17.09000 0.7195000 -0.7360000     1.415000  
1 1 1 4  27 12 o 14.51000 0.7939000 14.30000 1.391000  14.73000 0.7662000 -0.4291000     1.588000  
1 1 1 4  27 13 o 50.21000 0.5727000 50.07000 0.9775000 50.35000 0.5971000 -0.2781000     1.145000  
1 1 1 4  27 14 o 35.58000 0.5636000 34.88000 0.8818000 36.27000 0.7021000 -1.393000      1.127000  
1 1 1 4  27 15 o 62.02000 0.7288000 62.08000 1.132000  61.95000 0.9182000 0.1294000      1.458000  
1 1 1 4  27 16 o 23.28000 0.7381000 23.13000 1.014000  23.44000 1.073000  -0.3132000     1.476000  
1 1 1 4  27 17 o 12.58000 1.222000  12.03000 1.737000  13.12000 1.718000  -1.089000      2.443000  
1 1 1 4  27 18 o 73.69000 0.9233000 72.74000 1.285000  74.63000 1.326000  -1.889000      1.847000  
1 1 1 4  27 19 o 63.01000 0.8172000 63.87000 1.160000  62.14000 1.152000  1.730000       1.634000  
1 1 1 4  27 20 o 20.72000 0.8185000 21.62000 1.073000  19.82000 1.237000  1.798000       1.637000  
1 1 1 4  27 21 o 31.00000 0.6678000 31.43000 0.9134000 30.58000 0.9745000 0.8470000      1.336000  
1 1 1 4  27 22 o 8.196000 1.615000  10.35000 2.131000  6.036000 2.427000  4.318000       3.230000  
1 1 1 4  27 23 o 44.96000 0.6921000 44.85000 0.9626000 45.07000 0.9948000 -0.2170000     1.384000  
1 1 1 4  27 24 o 35.21000 0.6771000 36.52000 0.9350000 33.90000 0.9795000 2.621000       1.354000  
1 1 1 4  27 25 o 5.966000 1.721000  5.547000 2.336000  6.384000 2.527000  -0.8368000     3.441000  
1 1 1 4  27 26 o 20.32000 1.184000  19.55000 1.675000  21.09000 1.673000  -1.537000      2.367000  
1 1 1 4  27 27 f 22.42000 0.8246000 21.91000 1.155000  22.93000 1.177000  -1.021000      1.649000  
1 1 1 4  27 28 f 9.046000 2.247000  9.451000 3.128000  8.641000 3.226000  0.8094000      4.493000  
1 1 1 4  27 29 o 52.30000 0.7586000 52.48000 1.061000  52.11000 1.085000  0.3721000      1.517000  
1 1 1 4  27 30 o 19.52000 1.230000  18.45000 2.044000  20.59000 1.370000  -2.139000      2.461000  
1 1 1 4  27 31 o 9.191000 1.944000  10.92000 2.361000  7.466000 3.088000  3.449000       3.887000  
1 1 1 4  27 32 o 19.40000 0.9923000 17.91000 1.475000  20.88000 1.327000  -2.971000      1.985000  
1 1 1 4  27 33 o 17.46000 1.094000  17.93000 1.475000  16.98000 1.617000  0.9502000      2.188000  
1 1 1 4  27 34 o 40.23000 0.7194000 40.89000 1.002000  39.58000 1.032000  1.310000       1.439000  
1 1 1 4  27 35 o 11.84000 1.674000  11.12000 2.453000  12.57000 2.278000  -1.447000      3.348000  
1 1 1 4  27 36 o 37.76000 0.7340000 37.68000 1.021000  37.84000 1.054000  -0.1571000     1.468000  
1 1 1 4  27 37 o 45.12000 0.7412000 44.05000 1.026000  46.18000 1.070000  -2.134000      1.482000  
1 1 1 4  27 38 o 9.113000 2.280000  9.728000 3.261000  8.497000 3.189000  1.230000       4.561000  
1 1 1 4  27 39 o 24.53000 1.236000  24.04000 1.759000  25.02000 1.737000  -0.9839000     2.472000  
1 1 1 4  28 0  o 4.125000 2.248000  4.125000 2.248000  4.125000 2.248000  0.000000       0.000000  
1 1 1 4  28 1  o 49.38000 0.4814000 49.62000 0.6835000 49.14000 0.6779000 0.4814000      0.9627000 
1 1 1 4  28 2  o 4.900000 1.282000  3.801000 1.699000  5.998000 1.919000  -2.197000      2.563000  
1 1 1 4  28 3  o 68.34000 0.6065000 67.93000 0.8546000 68.75000 0.8608000 -0.8229000     1.213000  
1 1 1 4  28 4  o 12.84000 0.7727000 11.77000 1.184000  13.90000 0.9926000 -2.134000      1.545000  
1 1 1 4  28 5  o 47.66000 0.4758000 47.33000 0.6781000 47.99000 0.6676000 -0.6639000     0.9516000 
1 1 1 4  28 6  o 90.43000 0.8975000 90.62000 1.275000  90.24000 1.264000  0.3782000      1.795000  
1 1 1 4  28 7  o 62.48000 0.7034000 61.76000 0.7994000 63.21000 1.158000  -1.452000      1.407000  
1 1 1 4  28 8  o 62.71000 0.7206000 61.54000 1.106000  63.88000 0.9242000 -2.349000      1.441000  
1 1 1 4  28 9  o 60.33000 0.7015000 60.84000 1.097000  59.83000 0.8751000 1.005000       1.403000  
1 1 1 4  28 10 o 53.62000 0.5534000 54.31000 0.8581000 52.94000 0.6990000 1.372000       1.107000  
1 1 1 4  28 11 o 25.78000 0.5486000 26.77000 0.8966000 24.80000 0.6324000 1.973000       1.097000  
1 1 1 4  28 12 o 30.57000 0.4436000 31.09000 0.7059000 30.05000 0.5375000 1.031000       0.8872000 
1 1 1 4  28 13 o 85.86000 0.9053000 85.61000 1.479000  86.11000 1.044000  -0.5004000     1.811000  
1 1 1 4  28 14 o 15.03000 0.8522000 13.97000 1.524000  16.10000 0.7622000 -2.133000      1.704000  
1 1 1 4  28 15 o 7.392000 1.705000  7.415000 2.366000  7.368000 2.457000  0.4691000E-01  3.411000  
1 1 1 4  28 16 o 9.924000 1.521000  9.481000 2.159000  10.37000 2.145000  -0.8846000     3.043000  
1 1 1 4  28 17 f 11.41000 1.370000  12.07000 1.738000  10.76000 2.118000  1.303000       2.740000  
1 1 1 4  28 18 o 13.23000 1.210000  14.38000 1.482000  12.08000 1.913000  2.299000       2.420000  
1 1 1 4  28 19 o 23.00000 0.7703000 22.09000 1.079000  23.92000 1.100000  -1.834000      1.541000  
1 1 1 4  28 20 o 48.27000 0.7037000 48.60000 0.9849000 47.93000 1.005000  0.6633000      1.407000  
1 1 1 4  28 21 o 34.51000 0.6701000 33.67000 0.9288000 35.35000 0.9663000 -1.687000      1.340000  
1 1 1 4  28 22 o 23.68000 0.7709000 23.40000 1.062000  23.96000 1.118000  -0.5600000     1.542000  
1 1 1 4  28 23 o 20.00000 0.8809000 20.33000 1.190000  19.67000 1.300000  0.6643000      1.762000  
1 1 1 4  28 24 o 40.99000 0.9496000 42.05000 1.326000  39.93000 1.359000  2.114000       1.899000  
1 1 1 4  28 25 o 22.04000 1.172000  23.10000 1.543000  20.97000 1.766000  2.125000       2.345000  
1 1 1 4  28 26 o 22.20000 1.089000  21.47000 1.789000  22.92000 1.244000  -1.445000      2.179000  
1 1 1 4  28 27 o 38.41000 1.008000  38.50000 1.398000  38.32000 1.452000  0.1850000      2.016000  
1 1 1 4  28 28 o 25.86000 0.7882000 27.04000 1.048000  24.69000 1.178000  2.351000       1.576000  
1 1 1 4  28 29 o 31.66000 0.7100000 31.60000 0.9809000 31.71000 1.027000  -0.1072000     1.420000  
1 1 1 4  28 30 o 16.91000 1.063000  17.50000 1.417000  16.32000 1.583000  1.174000       2.125000  
1 1 1 4  28 31 o 10.26000 1.716000  10.71000 2.292000  9.804000 2.554000  0.9081000      3.431000  
1 1 1 4  28 32 o 24.36000 0.8322000 25.17000 1.137000  23.54000 1.215000  1.631000       1.664000  
1 1 1 4  28 33 o 27.24000 0.7851000 26.42000 1.106000  28.06000 1.115000  -1.640000      1.570000  
1 1 1 4  28 34 o 24.01000 1.098000  23.30000 1.795000  24.71000 1.265000  -1.408000      2.196000  
1 1 1 4  28 35 o 31.33000 0.9832000 30.60000 1.120000  32.06000 1.616000  -1.468000      1.966000  
1 1 1 4  28 36 o 8.694000 1.960000  9.534000 2.728000  7.855000 2.815000  1.679000       3.920000  
1 1 1 4  28 37 o 28.29000 1.168000  26.69000 1.666000  29.89000 1.638000  -3.196000      2.336000  
1 1 1 4  28 38 f 22.23000 1.371000  22.95000 1.840000  21.51000 2.034000  1.434000       2.743000  
1 1 1 4  29 0  o 62.50000 0.8051000 62.50000 0.8051000 62.50000 0.8051000 0.000000       0.000000  
1 1 1 4  29 1  o 62.27000 0.5655000 62.00000 0.7988000 62.53000 0.8008000 -0.5333000     1.131000  
1 1 1 4  29 2  o 43.01000 0.4557000 43.53000 0.6512000 42.49000 0.6377000 1.047000       0.9115000 
1 1 1 4  29 3  o 22.31000 0.5001000 22.44000 0.7055000 22.18000 0.7090000 0.2568000      1.000000  
1 1 1 4  29 4  o 37.28000 0.4406000 37.73000 0.6284000 36.83000 0.6178000 0.9027000      0.8812000 
1 1 1 4  29 5  o 51.39000 0.4961000 51.96000 0.7117000 50.81000 0.6912000 1.147000       0.9921000 
1 1 1 4  29 6  o 11.12000 0.9806000 11.78000 1.502000  10.47000 1.261000  1.315000       1.961000  
1 1 1 4  29 7  o 45.22000 0.9089000 45.22000 0.9089000 ?        ?         ?              ?         
1 1 1 4  29 8  o 28.33000 0.5110000 28.52000 0.7604000 28.15000 0.6828000 0.3774000      1.022000  
1 1 1 4  29 9  o 31.80000 0.5088000 32.38000 0.7712000 31.23000 0.6639000 1.146000       1.018000  
1 1 1 4  29 10 f 19.43000 0.6289000 18.87000 1.014000  19.98000 0.7440000 -1.108000      1.258000  
1 1 1 4  29 11 o 30.67000 0.4588000 30.36000 0.6461000 30.98000 0.6515000 -0.6116000     0.9176000 
1 1 1 4  29 12 o 17.33000 0.7165000 16.85000 1.274000  17.82000 0.6552000 -0.9632000     1.433000  
1 1 1 4  29 13 o 52.81000 0.6479000 52.35000 0.8097000 53.27000 1.012000  -0.9188000     1.296000  
1 1 1 4  29 14 o 17.37000 0.7158000 17.96000 1.216000  16.78000 0.7558000 1.183000       1.432000  
1 1 1 4  29 15 o 14.56000 0.7809000 15.86000 1.344000  13.27000 0.7951000 2.583000       1.562000  
1 1 1 4  29 16 o 20.01000 0.8181000 20.34000 1.093000  19.68000 1.218000  0.6619000      1.636000  
1 1 1 4  29 17 o 15.51000 1.040000  16.63000 1.319000  14.39000 1.609000  2.237000       2.080000  
1 1 1 4  29 18 o 38.28000 0.6675000 37.82000 0.9186000 38.74000 0.9688000 -0.9257000     1.335000  
1 1 1 4  29 19 o 38.49000 0.6806000 38.51000 0.9405000 38.48000 0.9840000 0.2780000E-01  1.361000  
1 1 1 4  29 20 o 22.92000 0.8215000 24.11000 1.073000  21.72000 1.244000  2.390000       1.643000  
1 1 1 4  29 21 o 28.78000 0.7194000 28.88000 0.9846000 28.68000 1.049000  0.1983000      1.439000  
1 1 1 4  29 22 o 9.803000 1.620000  12.65000 1.923000  6.953000 2.608000  5.699000       3.241000  
1 1 1 4  29 23 o 41.75000 0.9713000 42.58000 1.351000  40.93000 1.396000  1.651000       1.943000  
1 1 1 4  29 24 o 16.74000 1.294000  17.49000 1.950000  15.99000 1.700000  1.497000       2.587000  
1 1 1 4  29 25 o 27.18000 1.134000  26.80000 1.573000  27.57000 1.633000  -0.7673000     2.267000  
1 1 1 4  29 26 o 26.90000 0.9773000 26.11000 1.077000  27.70000 1.631000  -1.591000      1.955000  
1 1 1 4  29 27 o 44.33000 0.7143000 44.84000 0.9977000 43.81000 1.023000  1.038000       1.429000  
1 1 1 4  29 28 o 42.92000 0.7104000 42.67000 0.9867000 43.16000 1.022000  -0.4872000     1.421000  
1 1 1 4  29 29 o 8.762000 1.851000  8.573000 2.566000  8.952000 2.669000  -0.3794000     3.702000  
1 1 1 4  29 30 o 17.80000 1.035000  18.16000 1.395000  17.44000 1.529000  0.7240000      2.069000  
1 1 1 4  29 31 o 7.443000 1.867000  7.884000 2.630000  7.003000 2.650000  0.8806000      3.734000  
1 1 1 4  29 32 o 5.945000 1.765000  5.872000 2.453000  6.019000 2.537000  -0.1468000     3.529000  
1 1 1 4  29 33 o 18.43000 1.057000  18.43000 1.452000  18.44000 1.537000  -0.5638000E-02 2.114000  
1 1 1 4  29 34 o 20.82000 1.018000  20.74000 1.421000  20.91000 1.458000  -0.1675000     2.036000  
1 1 1 4  29 35 o 18.03000 1.180000  17.65000 1.673000  18.41000 1.665000  -0.7608000     2.360000  
1 1 1 4  29 36 o 18.74000 1.617000  18.73000 2.322000  18.74000 2.250000  -0.2285000E-02 3.233000  
1 1 1 4  30 0  o 9.566000 1.620000  9.566000 1.620000  9.566000 1.620000  0.000000       0.000000  
1 1 1 4  30 1  o 39.89000 0.4518000 39.68000 0.6402000 40.10000 0.6377000 -0.4240000     0.9036000 
1 1 1 4  30 2  f 31.39000 0.4469000 32.05000 0.6350000 30.72000 0.6289000 1.331000       0.8937000 
1 1 1 4  30 3  o 38.60000 0.4497000 38.71000 0.6375000 38.49000 0.6345000 0.2246000      0.8994000 
1 1 1 4  30 4  o 48.57000 0.5180000 48.80000 0.6918000 48.35000 0.7713000 0.4451000      1.036000  
1 1 1 4  30 5  o 53.87000 0.5516000 53.61000 0.7341000 54.13000 0.8234000 -0.5141000     1.103000  
1 1 1 4  30 6  f 33.31000 0.5624000 32.22000 0.8925000 34.40000 0.6845000 -2.181000      1.125000  
1 1 1 4  30 7  o 40.17000 0.6562000 40.10000 0.9541000 40.24000 0.9012000 -0.1436000     1.312000  
1 1 1 4  30 8  o 8.508000 1.788000  8.085000 2.201000  8.932000 2.819000  -0.8469000     3.576000  
1 1 1 4  30 9  o 27.18000 0.5610000 28.07000 0.8107000 26.30000 0.7755000 1.768000       1.122000  
1 1 1 4  30 10 o 27.92000 0.4524000 28.30000 0.6825000 27.54000 0.5939000 0.7610000      0.9048000 
1 1 1 4  30 11 o 42.41000 0.4520000 42.40000 0.6646000 42.42000 0.6127000 -0.2123000E-01 0.9040000 
1 1 1 4  30 12 o 28.59000 0.5291000 29.50000 0.8228000 27.68000 0.6655000 1.815000       1.058000  
1 1 1 4  30 13 o 29.61000 0.6235000 29.49000 0.9165000 29.72000 0.8456000 -0.2304000     1.247000  
1 1 1 4  30 14 o 13.33000 1.385000  11.91000 1.790000  14.75000 2.113000  -2.842000      2.770000  
1 1 1 4  30 15 o 24.42000 0.7121000 24.50000 0.9823000 24.33000 1.031000  0.1737000      1.424000  
1 1 1 4  30 16 f 23.17000 0.7636000 23.34000 1.036000  23.00000 1.122000  0.3386000      1.527000  
1 1 1 4  30 17 o 45.65000 0.6975000 45.31000 0.9681000 45.99000 1.005000  -0.6814000     1.395000  
1 1 1 4  30 18 o 22.61000 0.8231000 22.62000 1.122000  22.61000 1.205000  0.6418000E-02  1.646000  
1 1 1 4  30 19 o 23.13000 0.8149000 22.76000 1.117000  23.49000 1.187000  -0.7299000     1.630000  
1 1 1 4  30 20 o 22.58000 0.8550000 23.05000 1.151000  22.11000 1.264000  0.9448000      1.710000  
1 1 1 4  30 21 o 49.59000 0.7408000 49.68000 1.033000  49.49000 1.062000  0.1858000      1.482000  
1 1 1 4  30 22 o 16.61000 1.520000  15.60000 2.175000  17.61000 2.125000  -2.015000      3.041000  
1 1 1 4  30 23 o 40.80000 0.7160000 41.11000 1.000000  40.49000 1.025000  0.6180000      1.432000  
1 1 1 4  30 24 o 6.328000 1.989000  6.684000 2.882000  5.973000 2.741000  0.7113000      3.977000  
1 1 1 4  30 25 o 49.00000 0.7390000 49.31000 1.033000  48.70000 1.057000  0.6085000      1.478000  
1 1 1 4  30 26 o 18.26000 1.024000  17.27000 1.471000  19.25000 1.426000  -1.977000      2.049000  
1 1 1 4  30 27 o 16.39000 1.142000  16.50000 1.561000  16.28000 1.666000  0.2224000      2.283000  
1 1 1 4  30 28 f 43.11000 0.7184000 42.96000 1.000000  43.26000 1.031000  -0.3016000     1.437000  
1 1 1 4  30 29 o 21.08000 0.9425000 21.20000 1.281000  20.97000 1.383000  0.2343000      1.885000  
1 1 1 4  30 30 o 9.140000 1.877000  9.399000 2.578000  8.882000 2.728000  0.5168000      3.753000  
1 1 1 4  30 31 o 7.117000 1.862000  5.867000 2.496000  8.367000 2.763000  -2.500000      3.724000  
1 1 1 4  30 32 o 5.545000 1.724000  5.722000 2.464000  5.368000 2.412000  0.3536000      3.448000  
1 1 1 4  30 33 o 11.98000 1.708000  13.14000 2.125000  10.83000 2.673000  2.309000       3.415000  
1 1 1 4  30 34 o 16.99000 1.655000  15.76000 2.434000  18.23000 2.243000  -2.467000      3.310000  
1 1 1 4  30 35 o 10.97000 2.224000  12.82000 2.974000  9.109000 3.308000  3.715000       4.448000  
1 1 1 4  31 0  o 43.53000 0.6635000 43.53000 0.6635000 43.53000 0.6635000 0.000000       0.000000  
1 1 1 4  31 1  o 37.42000 0.4530000 37.58000 0.6441000 37.25000 0.6373000 0.3230000      0.9061000 
1 1 1 4  31 2  o 43.11000 0.4687000 43.78000 0.6658000 42.43000 0.6599000 1.345000       0.9374000 
1 1 1 4  31 3  o 24.00000 0.4944000 23.82000 0.7127000 24.18000 0.6853000 -0.3565000     0.9887000 
1 1 1 4  31 4  o 14.92000 0.7141000 15.99000 0.9849000 13.86000 1.034000  2.130000       1.428000  
1 1 1 4  31 5  o 46.07000 0.5398000 45.24000 0.7678000 46.91000 0.7589000 -1.666000      1.080000  
1 1 1 4  31 6  o 26.42000 0.5526000 26.61000 0.8288000 26.24000 0.7310000 0.3643000      1.105000  
1 1 1 4  31 7  o 54.48000 0.7443000 54.81000 1.105000  54.16000 0.9973000 0.6480000      1.489000  
1 1 1 4  31 8  o 23.90000 0.9425000 29.70000 0.8299000 18.10000 1.692000  11.61000       1.885000  
1 1 1 4  31 9  o 6.398000 1.469000  5.253000 2.052000  7.544000 2.102000  -2.291000      2.937000  
1 1 1 4  31 10 o 18.22000 0.6075000 17.78000 0.8988000 18.66000 0.8174000 -0.8773000     1.215000  
1 1 1 4  31 11 o 35.85000 0.5729000 36.00000 0.6775000 35.70000 0.9241000 0.2964000      1.146000  
1 1 1 4  31 12 o 15.68000 0.7786000 17.07000 1.192000  14.29000 1.002000  2.778000       1.557000  
1 1 1 4  31 13 o 5.562000 1.705000  4.560000 2.045000  6.564000 2.729000  -2.004000      3.410000  
1 1 1 4  31 14 o 6.801000 1.838000  7.087000 2.481000  6.515000 2.712000  0.5725000      3.676000  
1 1 1 4  31 15 o 11.61000 1.724000  11.65000 2.048000  11.58000 2.775000  0.6681000E-01  3.449000  
1 1 1 4  31 16 o 10.06000 1.640000  7.507000 2.583000  12.61000 2.020000  -5.106000      3.279000  
1 1 1 4  31 17 o 9.642000 1.752000  9.441000 2.479000  9.844000 2.475000  -0.4038000     3.504000  
1 1 1 4  31 18 o 44.16000 0.7115000 43.52000 0.9858000 44.80000 1.026000  -1.285000      1.423000  
1 1 1 4  31 19 o 24.22000 0.8224000 23.36000 1.158000  25.08000 1.168000  -1.721000      1.645000  
1 1 1 4  31 20 o 26.70000 0.7816000 26.38000 1.078000  27.02000 1.132000  -0.6446000     1.563000  
1 1 1 4  31 21 o 29.94000 0.9948000 29.82000 1.365000  30.07000 1.448000  -0.2506000     1.990000  
1 1 1 4  31 22 o 11.56000 1.622000  12.85000 2.065000  10.27000 2.503000  2.585000       3.244000  
1 1 1 4  31 23 o 33.68000 1.064000  32.21000 1.529000  35.16000 1.479000  -2.954000      2.128000  
1 1 1 4  31 24 o 18.02000 1.073000  18.95000 1.413000  17.08000 1.615000  1.870000       2.146000  
1 1 1 4  31 25 o 20.29000 0.9868000 21.23000 1.313000  19.36000 1.474000  1.873000       1.974000  
1 1 1 4  31 26 o 36.30000 0.7316000 36.15000 1.009000  36.45000 1.059000  -0.2921000     1.463000  
1 1 1 4  31 27 o 19.75000 1.003000  19.39000 1.383000  20.10000 1.454000  -0.7031000     2.006000  
1 1 1 4  31 28 f 21.93000 0.9418000 21.92000 1.295000  21.94000 1.368000  -0.1666000E-01 1.884000  
1 1 1 4  31 29 o 15.15000 1.303000  14.99000 1.808000  15.31000 1.876000  -0.3140000     2.606000  
1 1 1 4  31 30 o 28.80000 0.8079000 28.68000 1.118000  28.93000 1.167000  -0.2498000     1.616000  
1 1 1 4  31 31 o 6.601000 1.896000  6.657000 2.666000  6.544000 2.696000  0.1131000      3.791000  
1 1 1 4  31 32 o 5.096000 1.662000  4.869000 2.267000  5.322000 2.432000  -0.4532000     3.325000  
1 1 1 4  31 33 o 28.11000 1.144000  27.61000 1.583000  28.62000 1.651000  -1.010000      2.287000  
1 1 1 4  31 34 o 19.32000 1.522000  19.06000 2.058000  19.59000 2.241000  -0.5340000     3.043000  
1 1 1 4  32 0  o 22.70000 0.7837000 22.70000 0.7837000 22.70000 0.7837000 0.000000       0.000000  
1 1 1 4  32 1  o 33.99000 0.4997000 33.98000 0.6731000 34.01000 0.7387000 -0.3249000E-01 0.9994000 
1 1 1 4  32 2  o 24.29000 0.5182000 25.06000 0.7250000 23.53000 0.7407000 1.524000       1.036000  
1 1 1 4  32 3  o 15.80000 0.7404000 16.48000 0.9927000 15.13000 1.099000  1.345000       1.481000  
1 1 1 4  32 4  o 43.12000 0.5391000 43.15000 0.7766000 43.08000 0.7478000 0.6847000E-01  1.078000  
1 1 1 4  32 5  o 21.11000 0.6894000 22.01000 1.055000  20.20000 0.8880000 1.815000       1.379000  
1 1 1 4  32 6  o 27.95000 0.6431000 28.09000 0.9047000 27.80000 0.9141000 0.2874000      1.286000  
1 1 1 4  32 7  o 18.88000 1.573000  18.88000 1.573000  ?        ?         ?              ?         
1 1 1 4  32 8  o 21.28000 0.9263000 20.67000 1.050000  21.90000 1.526000  -1.229000      1.853000  
1 1 1 4  32 9  o 15.95000 1.166000  15.51000 1.342000  16.39000 1.906000  -0.8790000     2.331000  
1 1 1 4  32 10 f 18.84000 1.033000  18.70000 1.183000  18.97000 1.694000  -0.2733000     2.066000  
1 1 1 4  32 11 o 25.79000 0.8686000 26.33000 0.9409000 25.25000 1.460000  1.074000       1.737000  
1 1 1 4  32 12 o 38.37000 0.7916000 37.76000 0.8303000 38.97000 1.348000  -1.211000      1.583000  
1 1 1 4  32 13 o 48.19000 0.8330000 47.99000 0.8624000 48.39000 1.425000  -0.4079000     1.666000  
1 1 1 4  32 14 o 28.59000 0.8194000 28.76000 0.8848000 28.42000 1.380000  0.3366000      1.639000  
1 1 1 4  32 15 o 26.12000 0.8958000 26.15000 1.061000  26.10000 1.444000  0.5133000E-01  1.792000  
1 1 1 4  32 16 o 6.785000 1.901000  6.588000 2.540000  6.982000 2.830000  -0.3939000     3.803000  
1 1 1 4  32 17 o 17.04000 1.271000  16.77000 1.523000  17.31000 2.037000  -0.5355000     2.543000  
1 1 1 4  32 18 o 27.27000 0.7614000 26.01000 1.084000  28.53000 1.070000  -2.519000      1.523000  
1 1 1 4  32 19 o 8.315000 1.907000  9.565000 2.512000  7.066000 2.869000  2.499000       3.813000  
1 1 1 4  32 20 f 12.47000 1.967000  12.73000 2.682000  12.22000 2.878000  0.5083000      3.934000  
1 1 1 4  32 21 f 33.12000 0.9573000 32.63000 1.575000  33.60000 1.088000  -0.9667000     1.915000  
1 1 1 4  32 22 o 30.61000 1.168000  30.76000 1.638000  30.45000 1.665000  0.3131000      2.335000  
1 1 1 4  32 23 o 7.577000 1.931000  7.405000 2.668000  7.750000 2.793000  -0.3447000     3.863000  
1 1 1 4  32 24 o 40.04000 0.7336000 39.79000 1.018000  40.28000 1.057000  -0.4942000     1.467000  
1 1 1 4  32 25 o 34.65000 0.7500000 33.99000 1.041000  35.31000 1.080000  -1.316000      1.500000  
1 1 1 4  32 26 o 11.84000 1.695000  10.22000 2.587000  13.46000 2.190000  -3.241000      3.389000  
1 1 1 4  32 27 o 21.07000 0.9993000 20.67000 1.376000  21.47000 1.450000  -0.8016000     1.999000  
1 1 1 4  32 28 o 25.08000 0.8997000 25.63000 1.212000  24.53000 1.330000  1.110000       1.799000  
1 1 1 4  32 29 f 22.59000 0.9750000 22.63000 1.333000  22.56000 1.423000  0.6952000E-01  1.950000  
1 1 1 4  32 30 o 4.562000 1.545000  4.460000 2.137000  4.664000 2.231000  -0.2047000     3.089000  
1 1 1 4  32 31 o 22.53000 0.9861000 22.23000 1.345000  22.82000 1.442000  -0.5900000     1.972000  
1 1 1 4  32 32 o 10.75000 2.255000  10.27000 3.152000  11.23000 3.225000  -0.9583000     4.510000  
1 1 1 4  32 33 o 13.23000 2.880000  ?        ?         13.23000 2.880000  ?              ?         
1 1 1 4  33 0  o 2.921000 1.948000  2.921000 1.948000  2.921000 1.948000  0.000000       0.000000  
1 1 1 4  33 1  o 31.11000 0.5160000 30.59000 0.6972000 31.63000 0.7610000 -1.042000      1.032000  
1 1 1 4  33 2  o 9.914000 1.278000  10.82000 1.550000  9.005000 2.031000  1.818000       2.555000  
1 1 1 4  33 3  o 25.46000 0.6325000 25.27000 0.8567000 25.65000 0.9308000 -0.3803000     1.265000  
1 1 1 4  33 4  o 19.90000 0.9496000 20.20000 1.566000  19.60000 1.075000  0.5990000      1.899000  
1 1 1 4  33 5  o 20.17000 1.100000  20.32000 1.543000  20.01000 1.568000  0.3073000      2.200000  
1 1 1 4  33 6  o 30.30000 1.175000  30.30000 1.175000  ?        ?         ?              ?         
1 1 1 4  33 7  o 7.510000 1.810000  8.364000 2.361000  6.657000 2.743000  1.707000       3.620000  
1 1 1 4  33 8  o 35.17000 0.7772000 34.89000 0.8349000 35.44000 1.311000  -0.5469000     1.554000  
1 1 1 4  33 9  o 26.55000 0.8354000 26.58000 0.9360000 26.53000 1.384000  0.5727000E-01  1.671000  
1 1 1 4  33 10 o 43.93000 0.7976000 44.33000 0.8386000 43.53000 1.357000  0.8006000      1.595000  
1 1 1 4  33 11 o 22.17000 0.9295000 22.28000 1.054000  22.05000 1.532000  0.2338000      1.859000  
1 1 1 4  33 12 o 39.82000 0.7887000 39.18000 0.8415000 40.46000 1.334000  -1.274000      1.577000  
1 1 1 4  33 13 o 8.196000 1.908000  7.948000 2.439000  8.444000 2.935000  -0.4964000     3.816000  
1 1 1 4  33 14 o 34.57000 0.8074000 33.66000 0.8751000 35.48000 1.357000  -1.817000      1.615000  
1 1 1 4  33 15 o 5.189000 1.666000  4.995000 2.208000  5.383000 2.496000  -0.3873000     3.332000  
1 1 1 4  33 16 o 23.17000 0.9815000 22.41000 1.086000  23.93000 1.635000  -1.518000      1.963000  
1 1 1 4  33 17 o 15.53000 1.408000  14.36000 1.812000  16.70000 2.155000  -2.339000      2.815000  
1 1 1 4  33 18 o 26.17000 1.070000  25.46000 1.498000  26.89000 1.528000  -1.434000      2.140000  
1 1 1 4  33 19 o 4.865000 1.655000  4.947000 2.356000  4.783000 2.325000  0.1638000      3.310000  
1 1 1 4  33 20 o 23.57000 1.427000  21.72000 2.167000  25.42000 1.858000  -3.694000      2.854000  
1 1 1 4  33 21 f 27.65000 1.091000  28.67000 1.126000  26.62000 1.869000  2.051000       2.182000  
1 1 1 4  33 22 o 41.27000 0.7490000 40.67000 1.035000  41.86000 1.083000  -1.193000      1.498000  
1 1 1 4  33 23 o 23.17000 0.9351000 24.30000 1.221000  22.04000 1.416000  2.256000       1.870000  
1 1 1 4  33 24 o 23.70000 0.9137000 24.21000 1.239000  23.19000 1.343000  1.019000       1.827000  
1 1 1 4  33 25 f 4.053000 1.406000  4.069000 1.989000  4.036000 1.988000  0.3287000E-01  2.812000  
1 1 1 4  33 26 o 27.02000 0.8442000 26.69000 1.169000  27.34000 1.219000  -0.6584000     1.688000  
1 1 1 4  33 27 o 25.47000 0.8889000 24.94000 1.225000  25.99000 1.288000  -1.048000      1.778000  
1 1 1 4  33 28 o 5.970000 1.807000  5.225000 2.356000  6.715000 2.740000  -1.490000      3.614000  
1 1 1 4  33 29 o 22.09000 0.9891000 22.31000 1.321000  21.87000 1.473000  0.4393000      1.978000  
1 1 1 4  33 30 o 7.958000 2.070000  8.022000 2.746000  7.894000 3.098000  0.1283000      4.140000  
1 1 1 4  33 31 o 15.85000 1.812000  16.60000 2.345000  15.09000 2.763000  1.511000       3.623000  
1 1 1 4  34 0  o 3.608000 2.331000  3.608000 2.331000  3.608000 2.331000  0.000000       0.000000  
1 1 1 4  34 1  o 13.41000 1.095000  13.28000 1.547000  13.54000 1.551000  -0.2536000     2.191000  
1 1 1 4  34 2  o 21.82000 0.7710000 22.07000 1.118000  21.57000 1.062000  0.4953000      1.542000  
1 1 1 4  34 3  o 26.76000 0.7033000 26.63000 1.018000  26.90000 0.9709000 -0.2642000     1.407000  
1 1 1 4  34 4  o 10.06000 2.348000  11.00000 3.640000  9.115000 2.968000  1.888000       4.697000  
1 1 1 4  34 5  o 24.88000 1.392000  24.88000 1.392000  ?        ?         ?              ?         
1 1 1 4  34 6  o 22.16000 0.9391000 22.00000 1.053000  22.33000 1.555000  -0.3327000     1.878000  
1 1 1 4  34 7  o 13.45000 1.385000  13.20000 1.644000  13.71000 2.228000  -0.5040000     2.769000  
1 1 1 4  34 8  o 22.91000 0.9236000 21.98000 1.085000  23.84000 1.495000  -1.860000      1.847000  
1 1 1 4  34 9  o 21.75000 0.9666000 21.80000 1.083000  21.71000 1.601000  0.9217000E-01  1.933000  
1 1 1 4  34 10 f 21.41000 0.9908000 20.93000 1.123000  21.89000 1.633000  -0.9603000     1.982000  
1 1 1 4  34 11 o 19.68000 1.067000  19.27000 1.206000  20.09000 1.761000  -0.8158000     2.134000  
1 1 1 4  34 12 o 6.113000 1.807000  5.839000 2.371000  6.387000 2.728000  -0.5475000     3.614000  
1 1 1 4  34 13 o 8.152000 1.956000  6.809000 2.490000  9.495000 3.016000  -2.686000      3.911000  
1 1 1 4  34 14 o 25.80000 0.9273000 24.90000 1.036000  26.71000 1.538000  -1.808000      1.855000  
1 1 1 4  34 15 o 6.897000 1.931000  5.752000 2.379000  8.041000 3.043000  -2.289000      3.863000  
1 1 1 4  34 16 o 29.96000 0.8774000 28.55000 0.9827000 31.37000 1.454000  -2.819000      1.755000  
1 1 1 4  34 17 o 45.64000 1.026000  45.72000 1.423000  45.56000 1.479000  0.1596000      2.053000  
1 1 1 4  34 18 o 10.57000 2.104000  11.25000 2.665000  9.886000 3.257000  1.369000       4.209000  
1 1 1 4  34 19 o 9.824000 3.506000  9.824000 3.506000  ?        ?         ?              ?         
1 1 1 4  34 20 o 25.78000 1.028000  25.81000 1.183000  25.76000 1.682000  0.5197000E-01  2.056000  
1 1 1 4  34 21 f 6.587000 1.877000  5.813000 2.511000  7.361000 2.791000  -1.548000      3.754000  
1 1 1 4  34 22 o 19.44000 1.082000  18.83000 1.527000  20.06000 1.533000  -1.233000      2.163000  
1 1 1 4  34 23 o 15.14000 1.368000  14.51000 1.943000  15.76000 1.925000  -1.247000      2.735000  
1 1 1 4  34 24 o 18.67000 1.132000  18.29000 1.557000  19.05000 1.643000  -0.7609000     2.263000  
1 1 1 4  34 25 o 21.42000 0.9956000 20.33000 1.404000  22.51000 1.412000  -2.184000      1.991000  
1 1 1 4  34 26 o 6.886000 1.920000  6.898000 2.672000  6.874000 2.758000  0.2396000E-01  3.840000  
1 1 1 4  34 27 o 17.94000 1.216000  19.14000 1.517000  16.75000 1.899000  2.386000       2.431000  
1 1 1 4  34 28 o 25.71000 0.9080000 25.40000 1.233000  26.02000 1.333000  -0.6161000     1.816000  
1 1 1 4  34 29 o 17.57000 1.589000  16.94000 2.235000  18.20000 2.258000  -1.252000      3.177000  
1 1 1 4  34 30 o 6.418000 2.023000  6.372000 2.808000  6.463000 2.912000  -0.9154000E-01 4.046000  
1 1 1 4  35 5  o 34.67000 0.8734000 33.88000 1.053000  35.46000 1.393000  -1.578000      1.747000  
1 1 1 4  35 6  f 18.13000 1.216000  18.43000 1.485000  17.82000 1.926000  0.6085000      2.432000  
1 1 1 4  35 7  o 16.66000 1.238000  16.75000 1.375000  16.57000 2.060000  0.1786000      2.477000  
1 1 1 4  35 8  o 18.35000 1.103000  17.88000 1.277000  18.81000 1.798000  -0.9357000     2.206000  
1 1 1 4  35 9  o 24.93000 0.9135000 24.26000 1.024000  25.60000 1.513000  -1.336000      1.827000  
1 1 1 4  35 10 o 13.77000 1.476000  13.44000 1.712000  14.10000 2.405000  -0.6580000     2.952000  
1 1 1 4  35 11 o 22.77000 0.9721000 22.35000 1.103000  23.18000 1.601000  -0.8280000     1.944000  
1 1 1 4  35 12 o 15.02000 1.401000  14.73000 1.613000  15.31000 2.291000  -0.5770000     2.802000  
1 1 1 4  35 13 o 15.72000 1.349000  15.00000 1.611000  16.44000 2.163000  -1.442000      2.697000  
1 1 1 4  35 14 o 15.37000 1.389000  14.57000 1.681000  16.17000 2.211000  -1.609000      2.778000  
1 1 1 4  35 15 o 21.87000 1.069000  21.57000 1.223000  22.17000 1.755000  -0.6007000     2.139000  
1 1 1 4  35 16 o 21.78000 1.286000  21.35000 1.808000  22.21000 1.829000  -0.8624000     2.572000  
1 1 1 4  35 17 o 34.30000 0.9205000 33.60000 0.9964000 35.00000 1.548000  -1.402000      1.841000  
1 1 1 4  35 18 o 22.95000 1.694000  22.95000 1.694000  ?        ?         ?              ?         
1 1 1 4  35 19 o 35.57000 0.8926000 34.76000 0.9555000 36.39000 1.508000  -1.630000      1.785000  
1 1 1 4  35 20 o 11.95000 1.890000  12.15000 2.181000  11.75000 3.087000  0.3931000      3.780000  
1 1 1 4  35 21 o 14.55000 1.639000  13.25000 2.189000  15.86000 2.439000  -2.603000      3.277000  
1 1 1 4  35 22 o 12.59000 1.900000  11.71000 2.505000  13.47000 2.857000  -1.757000      3.799000  
1 1 1 4  35 23 o 26.96000 1.022000  27.39000 1.186000  26.53000 1.664000  0.8589000      2.044000  
1 1 1 4  35 24 o 19.65000 1.080000  19.81000 1.479000  19.50000 1.574000  0.3098000      2.160000  
1 1 1 4  35 25 o 20.40000 1.070000  20.18000 1.478000  20.62000 1.547000  -0.4464000     2.139000  
1 1 1 4  35 26 o 14.81000 1.492000  15.31000 1.975000  14.30000 2.238000  1.002000       2.985000  
1 1 1 4  35 27 o 48.45000 0.8079000 47.50000 1.117000  49.40000 1.167000  -1.892000      1.616000  
1 1 1 4  35 28 o 35.18000 1.054000  33.69000 1.434000  36.68000 1.545000  -2.989000      2.108000  
1 1 1 4  35 29 o 15.01000 2.695000  ?        ?         15.01000 2.695000  ?              ?         
1 1 1 4  36 4  o 6.126000 2.715000  6.126000 2.715000  ?        ?         ?              ?         
1 1 1 4  36 5  o 13.20000 1.909000  12.60000 2.701000  13.80000 2.698000  -1.203000      3.818000  
1 1 1 4  36 6  o 11.96000 1.891000  12.16000 2.351000  11.77000 2.964000  0.3944000      3.783000  
1 1 1 4  36 7  o 20.10000 1.192000  19.88000 1.537000  20.31000 1.821000  -0.4254000     2.383000  
1 1 1 4  36 8  o 36.91000 0.8894000 37.34000 1.087000  36.47000 1.408000  0.8699000      1.779000  
1 1 1 4  36 9  o 23.22000 1.058000  23.11000 1.369000  23.34000 1.615000  -0.2283000     2.117000  
1 1 1 4  36 10 o 7.819000 2.083000  7.520000 2.807000  8.119000 3.077000  -0.5991000     4.165000  
1 1 1 4  36 11 o 15.46000 1.576000  16.47000 1.842000  14.44000 2.559000  2.025000       3.153000  
1 1 1 4  36 12 o 21.04000 1.163000  20.61000 1.295000  21.47000 1.932000  -0.8561000     2.326000  
1 1 1 4  36 13 o 8.068000 2.052000  7.798000 2.642000  8.338000 3.140000  -0.5410000     4.103000  
1 1 1 4  36 14 o 8.033000 1.973000  5.822000 2.459000  10.24000 3.086000  -4.423000      3.946000  
1 1 1 4  36 15 o 18.74000 1.414000  18.86000 1.993000  18.62000 2.007000  0.2374000      2.829000  
1 1 1 4  36 16 o 39.18000 0.9715000 38.94000 1.278000  39.43000 1.463000  -0.4964000     1.943000  
1 1 1 4  36 17 o 18.94000 2.127000  18.94000 2.127000  ?        ?         ?              ?         
1 1 1 4  36 18 o 9.865000 2.019000  10.76000 2.455000  8.972000 3.205000  1.786000       4.037000  
1 1 1 4  36 19 o 9.137000 2.099000  8.518000 2.664000  9.755000 3.246000  -1.237000      4.199000  
1 1 1 4  36 20 f 13.58000 1.792000  14.39000 1.891000  12.78000 3.046000  1.612000       3.585000  
1 1 1 4  36 21 o 25.24000 1.062000  26.24000 1.144000  24.24000 1.790000  2.001000       2.124000  
1 1 1 4  36 22 o 22.77000 1.117000  22.30000 1.283000  23.24000 1.828000  -0.9404000     2.234000  
1 1 1 4  36 23 o 23.53000 1.147000  22.79000 1.407000  24.27000 1.811000  -1.482000      2.293000  
1 1 1 4  36 24 o 23.00000 1.183000  23.86000 1.338000  22.14000 1.950000  1.722000       2.365000  
1 1 1 4  36 25 o 16.89000 1.588000  17.84000 1.727000  15.93000 2.665000  1.910000       3.175000  
1 1 1 4  36 26 o 8.680000 2.196000  8.180000 2.885000  9.179000 3.312000  -0.9988000     4.392000  
1 1 1 4  36 27 o 16.82000 1.812000  13.67000 2.872000  19.96000 2.211000  -6.292000      3.624000  
1 1 1 4  37 3  o 11.02000 3.067000  11.02000 3.067000  ?        ?         ?              ?         
1 1 1 4  37 4  o 41.00000 1.048000  40.14000 1.436000  41.87000 1.528000  -1.731000      2.097000  
1 1 1 4  37 5  f 15.98000 1.809000  17.72000 2.165000  14.25000 2.899000  3.471000       3.618000  
1 1 1 4  37 6  o 15.52000 2.386000  15.52000 2.386000  ?        ?         ?              ?         
1 1 1 4  37 7  o 7.708000 2.068000  6.756000 2.696000  8.660000 3.137000  -1.905000      4.137000  
1 1 1 4  37 8  o 6.577000 1.931000  5.858000 2.549000  7.296000 2.900000  -1.438000      3.861000  
1 1 1 4  37 9  o 5.686000 1.808000  5.262000 2.414000  6.110000 2.692000  -0.8481000     3.616000  
1 1 1 4  37 10 o 7.361000 2.011000  6.106000 2.633000  8.615000 3.041000  -2.509000      4.022000  
1 1 1 4  37 11 o 22.52000 1.133000  22.66000 1.470000  22.38000 1.724000  0.2722000      2.266000  
1 1 1 4  37 12 o 33.51000 1.480000  ?        ?         33.51000 1.480000  ?              ?         
1 1 1 4  37 13 o 21.34000 1.289000  21.12000 1.836000  21.56000 1.810000  -0.4324000     2.578000  
1 1 1 4  37 14 o 6.585000 2.046000  6.451000 2.870000  6.719000 2.916000  -0.2680000     4.092000  
1 1 1 4  37 15 o 8.509000 2.484000  8.379000 3.703000  8.639000 3.310000  -0.2596000     4.967000  
1 1 1 4  37 16 o 17.90000 1.796000  17.90000 1.796000  ?        ?         ?              ?         
1 1 1 4  37 17 o 23.00000 1.157000  22.70000 1.482000  23.30000 1.776000  -0.6001000     2.313000  
1 1 1 4  37 18 o 18.20000 1.307000  17.15000 1.622000  19.26000 2.049000  -2.112000      2.613000  
1 1 1 4  37 19 f 22.74000 1.099000  21.51000 1.349000  23.98000 1.734000  -2.474000      2.198000  
1 1 1 4  37 20 o 29.12000 0.9541000 29.55000 1.071000  28.69000 1.579000  0.8611000      1.908000  
1 1 1 4  37 21 o 9.248000 2.104000  9.714000 2.674000  8.782000 3.250000  0.9329000      4.209000  
1 1 1 4  37 22 o 7.774000 2.095000  7.400000 2.711000  8.148000 3.196000  -0.7479000     4.191000  
1 1 1 4  37 23 o 14.36000 1.790000  15.53000 1.776000  13.19000 3.108000  2.335000       3.580000  
1 1 1 4  37 24 o 10.35000 2.199000  9.027000 2.939000  11.68000 3.273000  -2.652000      4.399000  
1 1 1 4  37 25 o 19.20000 1.554000  18.24000 2.189000  20.15000 2.207000  -1.906000      3.109000  
1 1 1 4  37 26 o 9.233000 2.277000  10.10000 3.176000  8.363000 3.263000  1.741000       4.554000  
1 1 1 4  38 8  o 5.850000 2.667000  5.850000 2.667000  ?        ?         ?              ?         
1 1 1 4  38 9  o 18.56000 1.328000  18.56000 1.736000  18.57000 2.010000  -0.1024000E-01 2.656000  
1 1 1 4  38 10 f 17.55000 1.400000  17.11000 1.842000  17.99000 2.108000  -0.8789000     2.799000  
1 1 1 4  38 11 o 19.44000 1.305000  19.86000 1.645000  19.01000 2.027000  0.8556000      2.611000  
1 1 1 4  38 12 o 43.53000 1.052000  42.63000 1.453000  44.43000 1.522000  -1.800000      2.104000  
1 1 1 4  38 13 f 12.16000 2.130000  13.83000 2.743000  10.49000 3.261000  3.335000       4.261000  
1 1 1 4  38 14 o 26.59000 2.458000  26.59000 2.458000  ?        ?         ?              ?         
1 1 1 4  38 15 o 8.192000 2.998000  8.192000 2.998000  ?        ?         ?              ?         
1 1 1 4  38 16 o 6.458000 1.974000  5.498000 2.508000  7.418000 3.049000  -1.920000      3.948000  
1 1 1 4  38 17 f 7.815000 2.142000  6.890000 2.824000  8.740000 3.221000  -1.850000      4.284000  
1 1 1 4  38 18 o 24.73000 1.157000  24.67000 1.425000  24.78000 1.823000  -0.1067000     2.314000  
1 1 1 4  38 19 o 22.23000 1.250000  22.64000 1.511000  21.83000 1.991000  0.8067000      2.499000  
1 1 1 4  38 20 o 11.67000 2.129000  11.06000 2.826000  12.27000 3.184000  -1.212000      4.257000  
1 1 1 4  38 21 o 11.13000 2.122000  11.28000 2.755000  10.98000 3.229000  0.3037000      4.245000  
1 1 1 4  38 22 o 18.64000 2.293000  ?        ?         18.64000 2.293000  ?              ?         
1 1 1 4  38 23 o 18.22000 1.519000  18.47000 1.804000  17.96000 2.444000  0.5107000      3.038000  
1 1 1 4  38 24 o 10.50000 2.409000  10.32000 3.379000  10.68000 3.434000  -0.3576000     4.818000  
1 1 1 4  39 14 o 17.52000 2.357000  17.52000 2.357000  ?        ?         ?              ?         
1 1 1 4  39 15 o 35.15000 0.9967000 35.05000 1.236000  35.25000 1.564000  -0.2040000     1.993000  
1 1 1 4  39 16 o 12.58000 2.093000  12.63000 2.700000  12.54000 3.197000  0.9658000E-01  4.185000  
1 1 1 4  39 17 o 13.71000 1.967000  13.53000 2.485000  13.89000 3.051000  -0.3643000     3.935000  
1 1 1 4  39 18 o 8.264000 2.141000  9.224000 2.978000  7.303000 3.078000  1.921000       4.283000  
1 1 1 4  39 19 o 9.420000 2.227000  8.957000 3.010000  9.883000 3.281000  -0.9255000     4.453000  
1 1 1 4  39 20 o 17.30000 1.548000  16.56000 2.072000  18.04000 2.300000  -1.473000      3.096000  
1 1 1 4  39 21 o 9.340000 2.272000  9.130000 3.084000  9.551000 3.338000  -0.4213000     4.545000  
1 1 1 4  39 22 o 8.961000 2.343000  9.976000 3.387000  7.946000 3.239000  2.030000       4.687000  
1 1 1 4  39 23 o 28.75000 1.214000  29.50000 1.682000  28.00000 1.752000  1.507000       2.429000  
1 1 1 5  0  1  o 282.5000 3.304000  282.5000 3.304000  282.5000 3.304000  0.000000       0.000000  
1 1 1 5  0  2  o 15.57000 0.6236000 15.57000 0.6236000 15.57000 0.6236000 0.000000       0.000000  
1 1 1 5  0  3  o 250.6000 2.934000  250.6000 2.934000  250.6000 2.934000  0.000000       0.000000  
1 1 1 5  0  4  o 56.10000 0.6956000 56.10000 0.6956000 56.10000 0.6956000 0.000000       0.000000  
1 1 1 5  0  5  o 271.5000 3.180000  271.5000 3.180000  271.5000 3.180000  0.000000       0.000000  
1 1 1 5  0  6  o 355.8000 4.163000  355.8000 4.163000  355.8000 4.163000  0.000000       0.000000  
1 1 1 5  0  7  o 240.4000 2.813000  240.4000 2.813000  240.4000 2.813000  0.000000       0.000000  
1 1 1 5  0  8  o 71.78000 0.8676000 71.78000 0.8676000 71.78000 0.8676000 0.000000       0.000000  
1 1 1 5  0  9  o 288.1000 3.370000  288.1000 3.370000  288.1000 3.370000  0.000000       0.000000  
1 1 1 5  0  10 o 55.65000 0.7002000 55.65000 0.7002000 55.65000 0.7002000 0.000000       0.000000  
1 1 1 5  0  11 o 319.6000 3.739000  319.6000 3.739000  319.6000 3.739000  0.000000       0.000000  
1 1 1 5  0  12 o 125.6000 1.486000  125.6000 1.486000  125.6000 1.486000  0.000000       0.000000  
1 1 1 5  0  13 o 265.9000 3.111000  265.9000 3.111000  265.9000 3.111000  0.000000       0.000000  
1 1 1 5  0  14 o 299.8000 3.511000  299.8000 3.511000  299.8000 3.511000  0.000000       0.000000  
1 1 1 5  0  15 o 209.8000 3.481000  209.8000 3.481000  209.8000 3.481000  0.000000       0.000000  
1 1 1 5  0  16 o 234.6000 3.894000  234.6000 3.894000  234.6000 3.894000  0.000000       0.000000  
1 1 1 5  0  17 o 483.6000 5.654000  483.6000 5.654000  483.6000 5.654000  0.000000       0.000000  
1 1 1 5  0  18 o 371.7000 6.155000  371.7000 6.155000  371.7000 6.155000  0.000000       0.000000  
1 1 1 5  0  19 o 219.3000 3.640000  219.3000 3.640000  219.3000 3.640000  0.000000       0.000000  
1 1 1 5  0  20 o 97.97000 1.666000  97.97000 1.666000  97.97000 1.666000  0.000000       0.000000  
1 1 1 5  0  21 o 81.30000 0.9930000 81.30000 0.9930000 81.30000 0.9930000 0.000000       0.000000  
1 1 1 5  0  22 o 63.81000 1.162000  63.81000 1.162000  63.81000 1.162000  0.000000       0.000000  
1 1 1 5  0  23 o 130.9000 1.793000  130.9000 1.793000  130.9000 1.793000  0.000000       0.000000  
1 1 1 5  0  24 o 271.1000 3.672000  271.1000 3.672000  271.1000 3.672000  0.000000       0.000000  
1 1 1 5  0  25 o 84.65000 1.195000  84.65000 1.195000  84.65000 1.195000  0.000000       0.000000  
1 1 1 5  0  26 o 98.60000 1.367000  98.60000 1.367000  98.60000 1.367000  0.000000       0.000000  
1 1 1 5  0  27 o 262.0000 3.071000  262.0000 3.071000  262.0000 3.071000  0.000000       0.000000  
1 1 1 5  0  28 o 145.6000 1.721000  145.6000 1.721000  145.6000 1.721000  0.000000       0.000000  
1 1 1 5  0  29 o 54.60000 0.8550000 54.60000 0.8550000 54.60000 0.8550000 0.000000       0.000000  
1 1 1 5  0  30 o 92.35000 1.583000  92.35000 1.583000  92.35000 1.583000  0.000000       0.000000  
1 1 1 5  0  31 o 37.44000 0.6620000 37.44000 0.6620000 37.44000 0.6620000 0.000000       0.000000  
1 1 1 5  0  32 o 2.493000 1.784000  2.493000 1.784000  2.493000 1.784000  0.000000       0.000000  
1 1 1 5  0  33 o 14.15000 1.656000  14.15000 1.656000  14.15000 1.656000  0.000000       0.000000  
1 1 1 5  0  34 o 28.67000 0.7588000 28.67000 0.7588000 28.67000 0.7588000 0.000000       0.000000  
1 1 1 5  0  35 o 160.7000 1.897000  160.7000 1.897000  160.7000 1.897000  0.000000       0.000000  
1 1 1 5  0  36 o 130.8000 1.557000  130.8000 1.557000  130.8000 1.557000  0.000000       0.000000  
1 1 1 5  0  37 o 103.2000 1.765000  103.2000 1.765000  103.2000 1.765000  0.000000       0.000000  
1 1 1 5  0  38 o 64.12000 1.195000  64.12000 1.195000  64.12000 1.195000  0.000000       0.000000  
1 1 1 5  0  39 o 34.53000 1.104000  34.53000 1.104000  34.53000 1.104000  0.000000       0.000000  
1 1 1 5  0  40 f 33.84000 1.455000  33.84000 1.455000  33.84000 1.455000  0.000000       0.000000  
1 1 1 5  0  41 o 123.9000 1.711000  123.9000 1.711000  123.9000 1.711000  0.000000       0.000000  
1 1 1 5  0  42 o 14.38000 1.228000  14.38000 1.228000  14.38000 1.228000  0.000000       0.000000  
1 1 1 5  0  43 o 12.48000 1.417000  12.48000 1.417000  12.48000 1.417000  0.000000       0.000000  
1 1 1 5  0  44 o 118.4000 1.418000  118.4000 1.418000  118.4000 1.418000  0.000000       0.000000  
1 1 1 5  0  45 o 8.495000 2.342000  8.495000 2.342000  8.495000 2.342000  0.000000       0.000000  
1 1 1 5  0  46 o 4.209000 2.430000  4.209000 2.430000  4.209000 2.430000  0.000000       0.000000  
1 1 1 5  0  47 o 4.763000 2.532000  4.763000 2.532000  4.763000 2.532000  0.000000       0.000000  
1 1 1 5  0  48 o 3.812000 2.312000  3.812000 2.312000  3.812000 2.312000  0.000000       0.000000  
1 1 1 5  0  49 o 32.46000 0.6940000 32.46000 0.6940000 32.46000 0.6940000 0.000000       0.000000  
1 1 1 5  0  50 o 12.28000 1.469000  12.28000 1.469000  12.28000 1.469000  0.000000       0.000000  
1 1 1 5  0  51 o 2.182000 1.571000  2.182000 1.571000  2.182000 1.571000  0.000000       0.000000  
1 1 1 5  0  52 o 4.866000 2.819000  4.866000 2.819000  4.866000 2.819000  0.000000       0.000000  
1 1 1 5  0  53 o 3.772000 2.525000  3.772000 2.525000  3.772000 2.525000  0.000000       0.000000  
1 1 1 5  0  54 f 19.88000 1.050000  19.88000 1.050000  19.88000 1.050000  0.000000       0.000000  
1 1 1 5  0  55 o 42.35000 1.036000  42.35000 1.036000  42.35000 1.036000  0.000000       0.000000  
1 1 1 5  0  56 o 41.42000 0.7497000 41.42000 0.7497000 41.42000 0.7497000 0.000000       0.000000  
1 1 1 5  0  57 o 42.62000 0.7572000 42.62000 0.7572000 42.62000 0.7572000 0.000000       0.000000  
1 1 1 5  0  58 o 11.10000 2.033000  11.10000 2.033000  11.10000 2.033000  0.000000       0.000000  
1 1 1 5  0  59 o 38.95000 0.7793000 38.95000 0.7793000 38.95000 0.7793000 0.000000       0.000000  
1 1 1 5  0  60 o 3.277000 2.228000  3.277000 2.228000  3.277000 2.228000  0.000000       0.000000  
1 1 1 5  0  61 o 9.738000 2.831000  9.738000 2.831000  9.738000 2.831000  0.000000       0.000000  
1 1 1 5  0  62 o 26.07000 1.052000  26.07000 1.052000  26.07000 1.052000  0.000000       0.000000  
1 1 1 5  0  63 o 35.44000 1.025000  35.44000 1.025000  35.44000 1.025000  0.000000       0.000000  
1 1 1 5  0  64 o 6.021000 3.309000  6.021000 3.309000  6.021000 3.309000  0.000000       0.000000  
1 1 1 5  1  0  o 53.87000 0.6735000 53.87000 0.6735000 53.87000 0.6735000 0.000000       0.000000  
1 1 1 5  1  1  o 50.04000 0.4480000 50.81000 0.6411000 49.26000 0.6261000 1.555000       0.8961000 
1 1 1 5  1  2  o 178.6000 1.480000  177.8000 2.085000  179.4000 2.102000  -1.528000      2.960000  
1 1 1 5  1  3  o 237.3000 1.964000  236.7000 2.772000  237.8000 2.785000  -1.144000      3.929000  
1 1 1 5  1  4  o 181.0000 1.500000  181.4000 2.127000  180.5000 2.116000  0.9074000      3.001000  
1 1 1 5  1  5  o 192.7000 1.596000  192.7000 2.257000  192.7000 2.258000  -0.7672000E-01 3.192000  
1 1 1 5  1  6  o 105.6000 0.8848000 104.9000 1.243000  106.4000 1.260000  -1.426000      1.770000  
1 1 1 5  1  7  o 49.67000 0.4478000 50.00000 0.6360000 49.34000 0.6305000 0.6602000      0.8955000 
1 1 1 5  1  8  o 225.2000 1.865000  223.5000 2.617000  226.9000 2.658000  -3.485000      3.730000  
1 1 1 5  1  9  o 137.5000 1.144000  138.4000 1.628000  136.5000 1.606000  1.868000       2.287000  
1 1 1 5  1  10 o 61.84000 0.7040000 59.02000 0.8500000 64.65000 1.123000  -5.623000      1.408000  
1 1 1 5  1  11 o 168.2000 1.396000  168.3000 1.976000  168.2000 1.972000  0.1775000      2.792000  
1 1 1 5  1  12 o 259.2000 2.208000  262.4000 2.745000  256.0000 3.459000  6.395000       4.416000  
1 1 1 5  1  13 o 231.3000 1.976000  233.1000 2.445000  229.6000 3.104000  3.561000       3.952000  
1 1 1 5  1  14 o 184.7000 1.872000  183.3000 3.041000  186.1000 2.183000  -2.820000      3.744000  
1 1 1 5  1  15 o 148.2000 1.514000  149.3000 2.485000  147.0000 1.731000  2.361000       3.029000  
1 1 1 5  1  16 o 372.0000 3.782000  370.0000 4.336000  374.1000 6.198000  -4.010000      7.564000  
1 1 1 5  1  17 o 28.05000 0.8438000 28.62000 1.024000  27.47000 1.342000  1.156000       1.688000  
1 1 1 5  1  18 o 246.0000 2.353000  245.4000 3.320000  246.7000 3.335000  -1.283000      4.706000  
1 1 1 5  1  19 o 203.3000 2.389000  ?        ?         203.3000 2.389000  ?              ?         
1 1 1 5  1  20 o 67.20000 0.8477000 72.71000 1.270000  61.70000 1.123000  11.01000       1.695000  
1 1 1 5  1  21 f 209.7000 2.012000  211.4000 2.869000  208.1000 2.821000  3.313000       4.023000  
1 1 1 5  1  22 o 168.8000 1.517000  168.4000 2.290000  169.1000 1.989000  -0.6676000     3.034000  
1 1 1 5  1  23 o 166.5000 1.434000  168.2000 2.285000  164.9000 1.734000  3.322000       2.869000  
1 1 1 5  1  24 o 226.9000 1.943000  226.2000 3.065000  227.6000 2.388000  -1.398000      3.885000  
1 1 1 5  1  25 o 209.3000 1.794000  209.4000 2.839000  209.2000 2.195000  0.1882000      3.589000  
1 1 1 5  1  26 f 166.0000 1.491000  163.9000 2.229000  168.2000 1.979000  -4.322000      2.981000  
1 1 1 5  1  27 o 134.8000 1.303000  132.5000 1.812000  137.1000 1.873000  -4.644000      2.606000  
1 1 1 5  1  28 o 84.90000 0.7852000 83.41000 1.170000  86.40000 1.048000  -2.991000      1.570000  
1 1 1 5  1  29 o 37.36000 0.4520000 37.94000 0.6425000 36.78000 0.6359000 1.165000       0.9040000 
1 1 1 5  1  30 o 168.1000 1.400000  169.1000 1.992000  167.1000 1.969000  1.947000       2.801000  
1 1 1 5  1  31 f 93.00000 0.7965000 92.91000 1.127000  93.10000 1.126000  -0.1936000     1.593000  
1 1 1 5  1  32 o 25.43000 0.6591000 25.32000 0.9458000 25.53000 0.9182000 -0.2094000     1.318000  
1 1 1 5  1  33 o 81.82000 0.7176000 81.90000 1.015000  81.74000 1.014000  0.1532000      1.435000  
1 1 1 5  1  34 o 56.12000 0.5462000 56.59000 0.7766000 55.65000 0.7682000 0.9406000      1.092000  
1 1 1 5  1  35 o 85.75000 0.7445000 86.18000 1.058000  85.31000 1.048000  0.8663000      1.489000  
1 1 1 5  1  36 o 56.28000 0.6326000 55.41000 0.8896000 57.15000 0.8996000 -1.740000      1.265000  
1 1 1 5  1  37 o 56.09000 0.5965000 55.50000 0.7762000 56.69000 0.9058000 -1.185000      1.193000  
1 1 1 5  1  38 o 121.6000 1.457000  121.1000 2.057000  122.2000 2.066000  -1.076000      2.915000  
1 1 1 5  1  39 o 91.40000 1.128000  92.00000 1.610000  90.80000 1.581000  1.199000       2.257000  
1 1 1 5  1  40 o 83.35000 0.8438000 83.49000 1.191000  83.20000 1.196000  0.2966000      1.688000  
1 1 1 5  1  41 o 55.28000 0.6239000 55.84000 0.8823000 54.72000 0.8822000 1.117000       1.248000  
1 1 1 5  1  42 o 54.34000 0.5770000 53.86000 0.7541000 54.82000 0.8736000 -0.9617000     1.154000  
1 1 1 5  1  43 o 51.79000 0.5671000 51.08000 0.8516000 52.49000 0.7492000 -1.409000      1.134000  
1 1 1 5  1  44 o 30.04000 0.5130000 30.03000 0.7246000 30.04000 0.7263000 -0.1600000E-01 1.026000  
1 1 1 5  1  45 o 11.39000 1.127000  12.61000 1.408000  10.16000 1.760000  2.448000       2.253000  
1 1 1 5  1  46 o 32.64000 0.4902000 32.47000 0.7001000 32.80000 0.6863000 -0.3276000     0.9804000 
1 1 1 5  1  47 o 15.30000 0.8021000 16.26000 1.069000  14.35000 1.196000  1.914000       1.604000  
1 1 1 5  1  48 o 13.68000 0.8894000 13.89000 1.249000  13.48000 1.266000  0.4056000      1.779000  
1 1 1 5  1  49 o 21.61000 0.6099000 22.21000 0.8476000 21.01000 0.8772000 1.205000       1.220000  
1 1 1 5  1  50 o 26.14000 0.5492000 26.27000 0.7704000 26.01000 0.7829000 0.2600000      1.098000  
1 1 1 5  1  51 o 8.185000 1.507000  9.348000 2.032000  7.022000 2.225000  2.326000       3.014000  
1 1 1 5  1  52 o 39.02000 0.5893000 38.37000 0.8421000 39.68000 0.8247000 -1.306000      1.179000  
1 1 1 5  1  53 o 17.52000 0.8753000 17.03000 1.182000  18.02000 1.292000  -0.9909000     1.751000  
1 1 1 5  1  54 o 36.80000 0.7408000 36.61000 1.054000  37.00000 1.041000  -0.3974000     1.482000  
1 1 1 5  1  55 o 11.53000 1.335000  11.52000 2.018000  11.54000 1.748000  -0.2006000E-01 2.670000  
1 1 1 5  1  56 f 13.42000 1.250000  13.37000 1.761000  13.46000 1.776000  -0.8706000E-01 2.501000  
1 1 1 5  1  57 o 46.54000 0.5417000 46.31000 0.7703000 46.77000 0.7618000 -0.4592000     1.083000  
1 1 1 5  1  58 o 15.10000 1.055000  15.93000 1.504000  14.26000 1.481000  1.671000       2.110000  
1 1 1 5  1  59 o 5.239000 1.586000  6.405000 2.519000  4.074000 1.927000  2.332000       3.172000  
1 1 1 5  1  60 o 17.73000 0.9345000 17.18000 1.445000  18.28000 1.185000  -1.106000      1.869000  
1 1 1 5  1  61 o 12.16000 1.340000  12.27000 2.000000  12.05000 1.783000  0.2203000      2.679000  
1 1 1 5  1  62 o 4.859000 1.581000  4.399000 2.135000  5.319000 2.332000  -0.9199000     3.161000  
1 1 1 5  1  63 o 9.661000 1.823000  8.261000 2.898000  11.06000 2.212000  -2.801000      3.645000  
1 1 1 5  1  64 o 16.71000 1.920000  16.41000 2.747000  17.00000 2.684000  -0.5914000     3.840000  
1 1 1 5  2  0  o 11.38000 0.8027000 11.38000 0.8027000 11.38000 0.8027000 0.000000       0.000000  
1 1 1 5  2  1  o 78.33000 0.6625000 79.54000 0.9503000 77.12000 0.9234000 2.419000       1.325000  
1 1 1 5  2  2  f 175.7000 1.457000  174.9000 2.051000  176.5000 2.070000  -1.620000      2.914000  
1 1 1 5  2  3  o 149.7000 1.243000  149.2000 1.752000  150.2000 1.763000  -1.011000      2.485000  
1 1 1 5  2  4  o 78.05000 0.6609000 78.04000 0.9346000 78.07000 0.9346000 -0.3532000E-01 1.322000  
1 1 1 5  2  5  o 95.01000 0.7966000 94.81000 1.124000  95.21000 1.129000  -0.3912000     1.593000  
1 1 1 5  2  6  o 236.0000 1.953000  233.6000 2.734000  238.5000 2.791000  -4.920000      3.907000  
1 1 1 5  2  7  o 203.6000 1.687000  204.9000 2.400000  202.3000 2.371000  2.552000       3.373000  
1 1 1 5  2  8  o 42.89000 0.4082000 42.93000 0.5782000 42.84000 0.5763000 0.9478000E-01  0.8164000 
1 1 1 5  2  9  o 306.4000 2.536000  305.3000 3.575000  307.4000 3.597000  -2.066000      5.071000  
1 1 1 5  2  10 f 134.1000 1.117000  132.7000 1.563000  135.5000 1.595000  -2.761000      2.233000  
1 1 1 5  2  11 o 379.0000 3.233000  380.9000 3.984000  377.0000 5.093000  3.922000       6.466000  
1 1 1 5  2  12 o 429.3000 3.663000  431.5000 4.515000  427.1000 5.769000  4.362000       7.325000  
1 1 1 5  2  13 o 232.7000 2.225000  235.7000 3.186000  229.8000 3.107000  5.938000       4.450000  
1 1 1 5  2  14 o 398.6000 4.266000  402.5000 6.663000  394.6000 5.329000  7.939000       8.532000  
1 1 1 5  2  15 o 244.8000 2.026000  245.6000 2.876000  243.9000 2.856000  1.602000       4.053000  
1 1 1 5  2  16 o 173.7000 1.860000  174.8000 2.373000  172.6000 2.866000  2.214000       3.721000  
1 1 1 5  2  17 o 251.2000 3.417000  248.9000 3.367000  253.5000 5.947000  -4.619000      6.834000  
1 1 1 5  2  18 o 324.1000 3.470000  324.1000 4.381000  324.1000 5.381000  -0.2261000E-01 6.939000  
1 1 1 5  2  19 o 117.5000 0.9872000 117.6000 1.398000  117.4000 1.395000  0.2220000      1.974000  
1 1 1 5  2  20 o 162.5000 1.663000  164.1000 2.733000  160.9000 1.895000  3.143000       3.326000  
1 1 1 5  2  21 o 296.2000 2.998000  293.9000 4.871000  298.5000 3.498000  -4.683000      5.996000  
1 1 1 5  2  22 o 13.53000 0.9110000 13.23000 1.389000  13.83000 1.179000  -0.6052000     1.822000  
1 1 1 5  2  23 o 107.0000 0.9306000 106.8000 1.470000  107.2000 1.142000  -0.4135000     1.861000  
1 1 1 5  2  24 o 173.7000 1.493000  174.1000 2.364000  173.4000 1.823000  0.6075000      2.985000  
1 1 1 5  2  25 o 148.6000 1.432000  146.7000 2.001000  150.4000 2.049000  -3.686000      2.864000  
1 1 1 5  2  26 o 132.3000 1.299000  130.1000 2.175000  134.5000 1.422000  -4.350000      2.598000  
1 1 1 5  2  27 o 70.48000 0.7494000 66.31000 1.182000  74.66000 0.9215000 -8.348000      1.499000  
1 1 1 5  2  28 o 23.70000 0.6509000 21.36000 1.023000  26.05000 0.8057000 -4.695000      1.302000  
1 1 1 5  2  29 o 98.99000 0.8656000 97.36000 1.352000  100.6000 1.082000  -3.251000      1.731000  
1 1 1 5  2  30 o 123.9000 1.125000  123.7000 1.700000  124.1000 1.474000  -0.4531000     2.250000  
1 1 1 5  2  31 o 38.62000 0.5052000 37.79000 0.7596000 39.44000 0.6663000 -1.657000      1.010000  
1 1 1 5  2  32 o 91.18000 0.7867000 90.70000 1.107000  91.66000 1.118000  -0.9539000     1.573000  
1 1 1 5  2  33 o 39.50000 0.5036000 38.60000 0.7103000 40.40000 0.7142000 -1.801000      1.007000  
1 1 1 5  2  34 o 81.71000 0.8249000 82.01000 1.175000  81.42000 1.158000  0.5945000      1.650000  
1 1 1 5  2  35 o 24.36000 0.6839000 24.29000 0.9833000 24.43000 0.9507000 -0.1347000     1.368000  
1 1 1 5  2  36 o 89.79000 0.8399000 89.11000 1.093000  90.47000 1.275000  -1.354000      1.680000  
1 1 1 5  2  37 f 149.2000 1.618000  147.5000 2.022000  150.9000 2.528000  -3.469000      3.237000  
1 1 1 5  2  38 o 12.85000 1.593000  14.68000 1.667000  11.03000 2.716000  3.654000       3.187000  
1 1 1 5  2  39 o 65.27000 0.7141000 65.82000 1.013000  64.72000 1.006000  1.096000       1.428000  
1 1 1 5  2  40 o 42.37000 0.5386000 42.93000 0.8208000 41.80000 0.6978000 1.124000       1.077000  
1 1 1 5  2  41 o 24.15000 0.6672000 25.37000 0.9099000 22.93000 0.9760000 2.443000       1.334000  
1 1 1 5  2  42 o 97.27000 0.9634000 96.83000 1.354000  97.71000 1.371000  -0.8809000     1.927000  
1 1 1 5  2  43 o 39.43000 0.4846000 39.63000 0.6863000 39.24000 0.6844000 0.3949000      0.9692000 
1 1 1 5  2  44 o 72.66000 0.7025000 72.69000 0.9222000 72.63000 1.060000  0.6299000E-01  1.405000  
1 1 1 5  2  45 o 54.84000 0.6216000 55.07000 0.8833000 54.60000 0.8747000 0.4705000      1.243000  
1 1 1 5  2  46 o 46.02000 0.4978000 46.10000 0.7075000 45.95000 0.7005000 0.1439000      0.9956000 
1 1 1 5  2  47 o 39.72000 0.4806000 39.95000 0.6818000 39.50000 0.6774000 0.4498000      0.9611000 
1 1 1 5  2  48 o 29.07000 0.5090000 29.48000 0.7183000 28.66000 0.7212000 0.8173000      1.018000  
1 1 1 5  2  49 o 35.16000 0.4891000 35.69000 0.6912000 34.63000 0.6923000 1.061000       0.9783000 
1 1 1 5  2  50 o 39.21000 0.4973000 39.01000 0.7052000 39.42000 0.7013000 -0.4103000     0.9946000 
1 1 1 5  2  51 o 4.583000 1.449000  3.926000 1.870000  5.240000 2.214000  -1.314000      2.898000  
1 1 1 5  2  52 f 25.29000 0.5977000 25.28000 0.8386000 25.31000 0.8520000 -0.3207000E-01 1.195000  
1 1 1 5  2  53 o 7.762000 1.716000  7.179000 2.457000  8.345000 2.398000  -1.166000      3.433000  
1 1 1 5  2  54 o 5.521000 1.582000  6.842000 2.469000  4.200000 1.980000  2.642000       3.165000  
1 1 1 5  2  55 o 37.59000 0.5646000 37.51000 0.8553000 37.67000 0.7374000 -0.1614000     1.129000  
1 1 1 5  2  56 o 21.64000 0.8383000 22.16000 1.332000  21.13000 1.018000  1.029000       1.677000  
1 1 1 5  2  57 o 21.78000 0.7875000 22.72000 1.093000  20.85000 1.134000  1.863000       1.575000  
1 1 1 5  2  58 o 10.66000 1.451000  11.09000 2.147000  10.23000 1.952000  0.8542000      2.902000  
1 1 1 5  2  59 o 6.829000 1.664000  8.728000 2.538000  4.929000 2.154000  3.798000       3.329000  
1 1 1 5  2  60 o 4.560000 1.482000  4.899000 2.218000  4.221000 1.966000  0.6784000      2.964000  
1 1 1 5  2  61 o 14.01000 1.215000  13.09000 1.950000  14.93000 1.450000  -1.846000      2.430000  
1 1 1 5  2  62 o 33.12000 0.7280000 32.33000 1.170000  33.91000 0.8673000 -1.575000      1.456000  
1 1 1 5  2  63 o 14.80000 1.334000  15.49000 2.024000  14.10000 1.738000  1.387000       2.668000  
1 1 1 5  2  64 o 15.40000 1.845000  15.58000 2.951000  15.21000 2.217000  0.3722000      3.691000  
1 1 1 5  3  0  o 50.68000 0.6423000 50.68000 0.6423000 50.68000 0.6423000 0.000000       0.000000  
1 1 1 5  3  1  f 258.0000 2.136000  257.6000 3.015000  258.4000 3.025000  -0.8676000     4.272000  
1 1 1 5  3  2  o 160.3000 1.331000  158.4000 1.861000  162.3000 1.904000  -3.966000      2.663000  
1 1 1 5  3  3  o 256.6000 2.124000  256.5000 3.003000  256.8000 3.005000  -0.2324000     4.249000  
1 1 1 5  3  4  o 67.73000 0.5805000 67.14000 0.8141000 68.32000 0.8278000 -1.177000      1.161000  
1 1 1 5  3  5  o 43.13000 0.4071000 41.62000 0.5625000 44.63000 0.5886000 -3.004000      0.8142000 
1 1 1 5  3  6  o 70.15000 0.6001000 69.35000 0.8395000 70.95000 0.8578000 -1.600000      1.200000  
1 1 1 5  3  7  o 203.9000 1.689000  203.1000 2.379000  204.7000 2.399000  -1.620000      3.379000  
1 1 1 5  3  8  o 55.53000 0.4926000 54.30000 0.6829000 56.76000 0.7100000 -2.461000      0.9851000 
1 1 1 5  3  9  o 233.2000 1.931000  234.2000 2.743000  232.2000 2.719000  1.979000       3.862000  
1 1 1 5  3  10 o 88.65000 0.8067000 89.55000 1.067000  87.74000 1.210000  1.809000       1.613000  
1 1 1 5  3  11 o 168.8000 1.444000  170.1000 1.787000  167.4000 2.270000  2.707000       2.889000  
1 1 1 5  3  12 o 302.4000 2.889000  306.4000 4.139000  298.5000 4.032000  7.969000       5.778000  
1 1 1 5  3  13 o 94.75000 0.9219000 94.96000 1.306000  94.53000 1.301000  0.4324000      1.844000  
1 1 1 5  3  14 o 211.4000 1.810000  212.1000 2.224000  210.8000 2.855000  1.283000       3.619000  
1 1 1 5  3  15 o 336.5000 3.219000  335.3000 4.534000  337.7000 4.569000  -2.393000      6.437000  
1 1 1 5  3  16 o 250.8000 2.398000  250.7000 3.393000  250.8000 3.391000  -0.9795000E-01 4.797000  
1 1 1 5  3  17 o 97.22000 1.082000  101.4000 1.729000  93.02000 1.300000  8.402000       2.164000  
1 1 1 5  3  18 o 220.9000 2.235000  223.5000 2.625000  218.2000 3.618000  5.337000       4.470000  
1 1 1 5  3  19 o 398.4000 4.261000  398.2000 5.385000  398.6000 6.606000  -0.4291000     8.523000  
1 1 1 5  3  20 o 401.1000 3.427000  399.6000 5.406000  402.5000 4.215000  -2.867000      6.855000  
1 1 1 5  3  21 o 101.6000 1.217000  ?        ?         101.6000 1.217000  ?              ?         
1 1 1 5  3  22 o 55.82000 0.6766000 57.34000 1.058000  54.29000 0.8438000 3.050000       1.353000  
1 1 1 5  3  23 o 85.73000 0.9517000 84.98000 1.469000  86.48000 1.211000  -1.507000      1.903000  
1 1 1 5  3  24 o 173.4000 1.695000  170.5000 2.839000  176.3000 1.854000  -5.851000      3.391000  
1 1 1 5  3  25 o 143.5000 1.233000  141.2000 1.927000  145.9000 1.538000  -4.709000      2.465000  
1 1 1 5  3  26 o 138.8000 1.195000  138.0000 1.883000  139.5000 1.473000  -1.575000      2.391000  
1 1 1 5  3  27 o 54.28000 0.5278000 54.32000 0.8324000 54.24000 0.6491000 0.7853000E-01  1.056000  
1 1 1 5  3  28 o 168.3000 1.446000  166.9000 2.275000  169.8000 1.786000  -2.858000      2.892000  
1 1 1 5  3  29 o 66.43000 0.6136000 65.04000 0.9585000 67.83000 0.7663000 -2.791000      1.227000  
1 1 1 5  3  30 o 92.99000 0.8202000 91.50000 1.284000  94.49000 1.021000  -2.994000      1.640000  
1 1 1 5  3  31 o 32.68000 0.4964000 32.32000 0.7797000 33.04000 0.6148000 -0.7182000     0.9929000 
1 1 1 5  3  32 o 43.22000 0.7235000 41.66000 1.018000  44.78000 1.029000  -3.117000      1.447000  
1 1 1 5  3  33 o 192.4000 1.651000  190.4000 2.592000  194.4000 2.046000  -3.987000      3.302000  
1 1 1 5  3  34 o 99.51000 1.201000  98.35000 1.686000  100.7000 1.710000  -2.316000      2.401000  
1 1 1 5  3  35 o 102.6000 1.135000  101.2000 1.414000  104.1000 1.776000  -2.905000      2.270000  
1 1 1 5  3  36 o 119.4000 1.301000  119.2000 2.017000  119.7000 1.645000  -0.4896000     2.602000  
1 1 1 5  3  37 o 71.75000 0.8288000 70.33000 1.272000  73.17000 1.063000  -2.845000      1.658000  
1 1 1 5  3  38 o 11.84000 1.232000  11.15000 1.823000  12.54000 1.658000  -1.388000      2.464000  
1 1 1 5  3  39 o 127.7000 1.166000  127.6000 1.525000  127.9000 1.766000  -0.2961000     2.333000  
1 1 1 5  3  40 o 19.73000 0.8156000 19.34000 1.183000  20.12000 1.123000  -0.7825000     1.631000  
1 1 1 5  3  41 o 107.7000 0.9920000 108.1000 1.506000  107.2000 1.291000  0.8673000      1.984000  
1 1 1 5  3  42 o 48.35000 0.5842000 49.45000 0.8247000 47.24000 0.8277000 2.218000       1.168000  
1 1 1 5  3  43 o 47.16000 0.5744000 47.40000 0.8083000 46.93000 0.8162000 0.4667000      1.149000  
1 1 1 5  3  44 o 14.51000 0.8207000 14.53000 1.170000  14.50000 1.151000  0.2834000E-01  1.641000  
1 1 1 5  3  45 o 15.54000 0.7949000 14.78000 1.181000  16.29000 1.065000  -1.512000      1.590000  
1 1 1 5  3  46 o 57.89000 0.5991000 57.65000 0.7880000 58.13000 0.9025000 -0.4732000     1.198000  
1 1 1 5  3  47 o 24.36000 0.5628000 24.39000 0.8031000 24.32000 0.7886000 0.6505000E-01  1.126000  
1 1 1 5  3  48 o 10.32000 1.212000  9.467000 1.879000  11.17000 1.531000  -1.700000      2.424000  
1 1 1 5  3  49 o 7.523000 1.575000  8.551000 2.273000  6.494000 2.180000  2.056000       3.150000  
1 1 1 5  3  50 o 50.32000 0.6773000 50.33000 1.057000  50.31000 0.8474000 0.1926000E-01  1.355000  
1 1 1 5  3  51 o 17.06000 0.8654000 17.45000 1.296000  16.67000 1.148000  0.7856000      1.731000  
1 1 1 5  3  52 o 17.43000 0.9976000 16.99000 1.584000  17.87000 1.213000  -0.8875000     1.995000  
1 1 1 5  3  53 o 23.33000 0.6664000 22.71000 1.048000  23.96000 0.8229000 -1.250000      1.333000  
1 1 1 5  3  54 o 33.65000 0.5579000 33.78000 0.8605000 33.53000 0.7103000 0.2561000      1.116000  
1 1 1 5  3  55 o 12.96000 1.283000  13.48000 1.713000  12.45000 1.911000  1.024000       2.566000  
1 1 1 5  3  56 o 9.600000 1.569000  11.55000 2.058000  7.645000 2.370000  3.909000       3.139000  
1 1 1 5  3  57 o 13.82000 1.317000  13.88000 2.071000  13.76000 1.627000  0.1152000      2.634000  
1 1 1 5  3  58 o 6.266000 1.703000  5.344000 2.317000  7.189000 2.496000  -1.845000      3.406000  
1 1 1 5  3  59 o 13.76000 1.191000  13.05000 1.901000  14.48000 1.435000  -1.426000      2.382000  
1 1 1 5  3  60 o 8.093000 1.768000  8.242000 2.624000  7.945000 2.371000  0.2962000      3.536000  
1 1 1 5  3  61 o 21.47000 0.9563000 21.37000 1.512000  21.57000 1.171000  -0.1971000     1.913000  
1 1 1 5  3  62 o 16.39000 1.288000  14.65000 2.177000  18.14000 1.377000  -3.492000      2.576000  
1 1 1 5  3  63 o 33.20000 1.035000  31.52000 1.777000  34.89000 1.061000  -3.365000      2.070000  
1 1 1 5  3  64 o 14.18000 2.104000  15.02000 3.280000  13.34000 2.635000  1.681000       4.207000  
1 1 1 5  4  0  o 51.65000 0.9268000 51.65000 0.9268000 51.65000 0.9268000 0.000000       0.000000  
1 1 1 5  4  1  o 369.4000 3.058000  366.7000 4.295000  372.0000 4.353000  -5.310000      6.116000  
1 1 1 5  4  2  o 83.98000 0.7096000 83.78000 1.001000  84.19000 1.006000  -0.4119000     1.419000  
1 1 1 5  4  3  o 91.35000 0.7674000 91.63000 1.089000  91.06000 1.082000  0.5703000      1.535000  
1 1 1 5  4  4  o 99.77000 0.8360000 99.04000 1.173000  100.5000 1.191000  -1.453000      1.672000  
1 1 1 5  4  5  o 247.9000 2.053000  246.0000 2.881000  249.9000 2.926000  -3.915000      4.106000  
1 1 1 5  4  6  o 245.6000 2.034000  244.5000 2.865000  246.7000 2.888000  -2.141000      4.068000  
1 1 1 5  4  7  o 142.0000 1.276000  143.2000 1.942000  140.8000 1.657000  2.384000       2.553000  
1 1 1 5  4  8  o 310.2000 2.567000  309.6000 3.623000  310.8000 3.637000  -1.203000      5.133000  
1 1 1 5  4  9  o 255.5000 2.280000  258.6000 3.025000  252.5000 3.413000  6.123000       4.560000  
1 1 1 5  4  10 o 30.49000 0.4054000 31.87000 0.5476000 29.12000 0.5979000 2.751000       0.8107000 
1 1 1 5  4  11 o 234.0000 2.237000  238.5000 3.224000  229.4000 3.102000  9.067000       4.474000  
1 1 1 5  4  12 o 155.9000 1.496000  154.7000 2.101000  157.0000 2.130000  -2.362000      2.992000  
1 1 1 5  4  13 o 259.5000 2.217000  260.4000 2.726000  258.5000 3.497000  1.878000       4.434000  
1 1 1 5  4  14 o 240.3000 2.435000  241.2000 2.826000  239.4000 3.966000  1.832000       4.870000  
1 1 1 5  4  15 o 189.4000 2.029000  190.1000 2.579000  188.8000 3.134000  1.297000       4.058000  
1 1 1 5  4  16 o 220.9000 1.834000  221.1000 2.594000  220.7000 2.592000  0.3766000      3.667000  
1 1 1 5  4  17 o 435.9000 3.900000  437.2000 5.914000  434.5000 5.085000  2.704000       7.799000  
1 1 1 5  4  18 o 170.1000 1.527000  169.4000 2.303000  170.7000 2.007000  -1.324000      3.055000  
1 1 1 5  4  19 o 27.82000 0.6193000 26.89000 0.7994000 28.75000 0.9462000 -1.862000      1.239000  
1 1 1 5  4  20 o 220.0000 2.107000  221.6000 3.003000  218.4000 2.956000  3.254000       4.214000  
1 1 1 5  4  21 o 103.5000 1.430000  ?        ?         103.5000 1.430000  ?              ?         
1 1 1 5  4  22 o 16.65000 0.7703000 17.17000 1.286000  16.13000 0.8489000 1.034000       1.541000  
1 1 1 5  4  23 o 42.03000 0.7443000 ?        ?         42.03000 0.7443000 ?              ?         
1 1 1 5  4  24 o 94.13000 0.8637000 93.81000 1.302000  94.44000 1.135000  -0.6226000     1.727000  
1 1 1 5  4  25 o 147.0000 1.264000  144.9000 1.979000  149.1000 1.571000  -4.219000      2.527000  
1 1 1 5  4  26 o 130.3000 1.124000  128.9000 1.765000  131.7000 1.392000  -2.781000      2.248000  
1 1 1 5  4  27 o 161.7000 1.389000  160.6000 2.187000  162.8000 1.713000  -2.159000      2.778000  
1 1 1 5  4  28 o 58.68000 0.5590000 58.10000 0.8787000 59.26000 0.6913000 -1.156000      1.118000  
1 1 1 5  4  29 o 89.22000 0.7900000 89.11000 1.248000  89.33000 0.9696000 -0.2209000     1.580000  
1 1 1 5  4  30 o 154.1000 1.326000  152.5000 2.081000  155.7000 1.642000  -3.183000      2.651000  
1 1 1 5  4  31 o 163.5000 1.407000  162.2000 2.212000  164.9000 1.738000  -2.709000      2.814000  
1 1 1 5  4  32 o 42.72000 0.6471000 40.88000 1.001000  44.55000 0.8206000 -3.669000      1.294000  
1 1 1 5  4  33 o 36.48000 0.6544000 36.85000 0.9908000 36.11000 0.8551000 0.7387000      1.309000  
1 1 1 5  4  34 o 38.77000 0.6090000 38.92000 0.9906000 38.62000 0.7088000 0.2996000      1.218000  
1 1 1 5  4  35 o 81.76000 0.7759000 83.11000 1.188000  80.42000 0.9982000 2.686000       1.552000  
1 1 1 5  4  36 o 44.15000 0.7092000 ?        ?         44.15000 0.7092000 ?              ?         
1 1 1 5  4  37 o 95.48000 0.8467000 94.16000 1.326000  96.80000 1.053000  -2.646000      1.693000  
1 1 1 5  4  38 o 114.9000 1.197000  114.2000 1.949000  115.7000 1.390000  -1.557000      2.394000  
1 1 1 5  4  39 o 61.81000 0.6136000 62.01000 0.9653000 61.62000 0.7577000 0.3851000      1.227000  
1 1 1 5  4  40 o 138.4000 1.260000  138.7000 1.908000  138.1000 1.646000  0.6078000      2.520000  
1 1 1 5  4  41 f 78.44000 0.7993000 79.54000 1.144000  77.35000 1.116000  2.197000       1.599000  
1 1 1 5  4  42 o 29.38000 0.5346000 29.32000 0.8093000 29.44000 0.6987000 -0.1186000     1.069000  
1 1 1 5  4  43 o 19.23000 0.8096000 18.48000 1.288000  19.98000 0.9810000 -1.501000      1.619000  
1 1 1 5  4  44 o 41.08000 0.5909000 41.39000 0.9437000 40.77000 0.7113000 0.6155000      1.182000  
1 1 1 5  4  45 o 36.49000 0.5057000 36.09000 0.7935000 36.89000 0.6272000 -0.7985000     1.011000  
1 1 1 5  4  46 o 18.77000 0.7126000 19.48000 1.092000  18.05000 0.9160000 1.425000       1.425000  
1 1 1 5  4  47 o 45.83000 0.5219000 45.90000 0.8177000 45.75000 0.6489000 0.1470000      1.044000  
1 1 1 5  4  48 o 25.37000 0.6852000 25.38000 1.103000  25.37000 0.8127000 0.9722000E-02  1.370000  
1 1 1 5  4  49 o 21.27000 0.9284000 ?        ?         21.27000 0.9284000 ?              ?         
1 1 1 5  4  50 o 21.32000 0.6734000 21.04000 1.051000  21.60000 0.8424000 -0.5565000     1.347000  
1 1 1 5  4  51 o 20.63000 0.8482000 19.77000 1.398000  21.49000 0.9608000 -1.728000      1.696000  
1 1 1 5  4  52 o 25.41000 0.6310000 25.64000 0.9879000 25.19000 0.7855000 0.4548000      1.262000  
1 1 1 5  4  53 o 40.41000 0.5348000 40.47000 0.8349000 40.35000 0.6687000 0.1201000      1.070000  
1 1 1 5  4  54 o 15.84000 0.9235000 15.50000 1.445000  16.18000 1.150000  -0.6866000     1.847000  
1 1 1 5  4  55 o 20.14000 0.7698000 20.75000 1.163000  19.52000 1.009000  1.233000       1.540000  
1 1 1 5  4  56 o 25.00000 0.7357000 23.53000 1.068000  26.47000 1.013000  -2.945000      1.471000  
1 1 1 5  4  57 o 13.56000 1.167000  13.42000 1.777000  13.69000 1.512000  -0.2701000     2.333000  
1 1 1 5  4  58 o 6.036000 1.771000  7.020000 2.746000  5.051000 2.237000  1.969000       3.542000  
1 1 1 5  4  59 o 11.42000 1.514000  10.54000 2.324000  12.31000 1.943000  -1.774000      3.029000  
1 1 1 5  4  60 o 8.331000 1.888000  9.018000 2.828000  7.643000 2.502000  1.374000       3.776000  
1 1 1 5  4  61 o 15.61000 1.271000  15.04000 2.069000  16.18000 1.477000  -1.145000      2.543000  
1 1 1 5  4  62 o 14.82000 1.966000  12.95000 3.481000  16.69000 1.830000  -3.740000      3.932000  
1 1 1 5  4  63 o 6.643000 2.085000  7.806000 3.343000  5.481000 2.492000  2.325000       4.169000  
1 1 1 5  4  64 o 17.59000 3.228000  ?        ?         17.59000 3.228000  ?              ?         
1 1 1 5  4  65 o 26.48000 2.527000  ?        ?         26.48000 2.527000  ?              ?         
1 1 1 5  5  0  o 86.31000 1.029000  86.31000 1.029000  86.31000 1.029000  0.000000       0.000000  
1 1 1 5  5  1  o 176.1000 1.460000  175.2000 2.054000  177.0000 2.074000  -1.799000      2.919000  
1 1 1 5  5  2  o 310.6000 2.571000  310.1000 3.630000  311.2000 3.641000  -1.152000      5.141000  
1 1 1 5  5  3  o 81.01000 0.6856000 80.29000 0.9611000 81.72000 0.9780000 -1.426000      1.371000  
1 1 1 5  5  4  o 149.6000 1.242000  148.7000 1.746000  150.5000 1.767000  -1.784000      2.484000  
1 1 1 5  5  5  o 81.97000 0.6937000 81.78000 0.9782000 82.15000 0.9839000 -0.3614000     1.387000  
1 1 1 5  5  6  o 356.0000 2.946000  351.8000 4.120000  360.2000 4.213000  -8.433000      5.893000  
1 1 1 5  5  7  o 233.1000 1.930000  231.9000 2.717000  234.2000 2.741000  -2.271000      3.860000  
1 1 1 5  5  8  o 296.2000 2.529000  298.2000 3.123000  294.3000 3.978000  3.920000       5.058000  
1 1 1 5  5  9  o 267.5000 2.389000  268.8000 3.144000  266.2000 3.597000  2.585000       4.778000  
1 1 1 5  5  10 o 386.5000 3.691000  390.1000 5.270000  382.8000 5.171000  7.303000       7.383000  
1 1 1 5  5  11 o 122.5000 1.181000  123.5000 1.683000  121.6000 1.659000  1.958000       2.363000  
1 1 1 5  5  12 o 316.0000 2.703000  315.0000 3.299000  316.9000 4.283000  -1.909000      5.406000  
1 1 1 5  5  13 o 264.4000 2.684000  264.1000 3.095000  264.6000 4.385000  -0.4455000     5.367000  
1 1 1 5  5  14 o 267.9000 2.715000  268.9000 3.150000  267.0000 4.422000  1.913000       5.429000  
1 1 1 5  5  15 o 124.3000 1.207000  134.9000 1.841000  113.6000 1.563000  21.32000       2.415000  
1 1 1 5  5  16 o 295.5000 2.641000  292.9000 3.964000  298.1000 3.490000  -5.167000      5.281000  
1 1 1 5  5  17 o 223.1000 1.910000  222.0000 3.010000  224.3000 2.350000  -2.247000      3.819000  
1 1 1 5  5  18 o 100.1000 1.199000  96.30000 1.634000  103.8000 1.755000  -7.508000      2.398000  
1 1 1 5  5  19 o 42.24000 0.5962000 41.64000 0.9183000 42.84000 0.7605000 -1.205000      1.192000  
1 1 1 5  5  20 o 248.8000 2.380000  249.6000 3.378000  248.0000 3.355000  1.514000       4.761000  
1 1 1 5  5  21 o 55.09000 0.8369000 ?        ?         55.09000 0.8369000 ?              ?         
1 1 1 5  5  22 o 261.5000 2.337000  255.6000 3.469000  267.4000 3.133000  -11.80000      4.674000  
1 1 1 5  5  23 o 116.3000 1.146000  114.3000 1.918000  118.3000 1.254000  -4.074000      2.292000  
1 1 1 5  5  24 o 30.32000 0.5686000 28.88000 0.8819000 31.76000 0.7181000 -2.882000      1.137000  
1 1 1 5  5  25 o 160.4000 1.443000  158.4000 2.161000  162.4000 1.912000  -3.917000      2.885000  
1 1 1 5  5  26 o 127.4000 1.101000  126.7000 1.735000  128.2000 1.356000  -1.470000      2.203000  
1 1 1 5  5  27 o 82.52000 0.7346000 82.39000 1.162000  82.65000 0.8994000 -0.2604000     1.469000  
1 1 1 5  5  28 o 54.31000 0.5328000 54.59000 0.8450000 54.04000 0.6491000 0.5508000      1.066000  
1 1 1 5  5  29 o 64.37000 0.6006000 64.68000 0.9525000 64.06000 0.7317000 0.6261000      1.201000  
1 1 1 5  5  30 o 44.50000 0.4902000 44.15000 0.7711000 44.85000 0.6053000 -0.7011000     0.9803000 
1 1 1 5  5  31 f 66.14000 0.6530000 65.06000 0.9729000 67.22000 0.8712000 -2.154000      1.306000  
1 1 1 5  5  32 o 49.97000 0.8922000 ?        ?         49.97000 0.8922000 ?              ?         
1 1 1 5  5  33 f 72.53000 1.055000  ?        ?         72.53000 1.055000  ?              ?         
1 1 1 5  5  34 o 130.2000 1.127000  128.4000 1.764000  132.1000 1.404000  -3.715000      2.254000  
1 1 1 5  5  35 o 47.93000 0.6486000 45.93000 1.001000  49.93000 0.8246000 -3.995000      1.297000  
1 1 1 5  5  36 o 69.26000 0.7410000 67.54000 1.239000  70.98000 0.8134000 -3.441000      1.482000  
1 1 1 5  5  37 o 150.5000 1.302000  150.0000 2.054000  150.9000 1.598000  -0.9108000     2.603000  
1 1 1 5  5  38 o 57.62000 0.7509000 52.66000 1.123000  62.57000 0.9974000 -9.904000      1.502000  
1 1 1 5  5  39 o 58.73000 0.5873000 58.32000 0.9223000 59.15000 0.7274000 -0.8376000     1.175000  
1 1 1 5  5  40 o 78.22000 0.8481000 77.58000 1.381000  78.86000 0.9847000 -1.279000      1.696000  
1 1 1 5  5  41 o 63.33000 0.6398000 63.92000 0.9645000 62.73000 0.8409000 1.188000       1.280000  
1 1 1 5  5  42 o 59.20000 0.6470000 59.53000 0.9156000 58.86000 0.9145000 0.6731000      1.294000  
1 1 1 5  5  43 o 80.85000 0.7672000 81.54000 1.168000  80.15000 0.9950000 1.391000       1.534000  
1 1 1 5  5  44 o 74.66000 0.8167000 75.00000 1.331000  74.32000 0.9473000 0.6783000      1.633000  
1 1 1 5  5  45 f 28.97000 0.6288000 29.32000 0.9973000 28.61000 0.7661000 0.7056000      1.258000  
1 1 1 5  5  46 o 46.73000 0.5211000 46.51000 0.8157000 46.94000 0.6486000 -0.4309000     1.042000  
1 1 1 5  5  47 o 19.80000 0.6644000 19.49000 1.034000  20.11000 0.8341000 -0.6211000     1.329000  
1 1 1 5  5  48 o 46.65000 0.6232000 46.98000 1.009000  46.32000 0.7314000 0.6635000      1.246000  
1 1 1 5  5  49 o 18.72000 0.7525000 19.01000 1.116000  18.43000 1.010000  0.5805000      1.505000  
1 1 1 5  5  50 o 15.44000 1.393000  14.50000 2.530000  16.38000 1.167000  -1.882000      2.786000  
1 1 1 5  5  51 o 15.53000 1.028000  15.40000 1.708000  15.66000 1.143000  -0.2614000     2.055000  
1 1 1 5  5  52 o 24.01000 0.6450000 24.53000 0.9953000 23.48000 0.8207000 1.047000       1.290000  
1 1 1 5  5  53 o 26.93000 0.6052000 27.13000 0.9405000 26.72000 0.7619000 0.4111000      1.210000  
1 1 1 5  5  54 o 4.978000 1.515000  5.842000 2.372000  4.114000 1.887000  1.729000       3.031000  
1 1 1 5  5  55 o 26.16000 0.6450000 25.31000 1.019000  27.01000 0.7912000 -1.702000      1.290000  
1 1 1 5  5  56 o 8.521000 1.541000  11.02000 2.098000  6.026000 2.257000  4.991000       3.081000  
1 1 1 5  5  57 o 7.160000 1.760000  8.100000 2.497000  6.221000 2.480000  1.879000       3.519000  
1 1 1 5  5  58 o 27.81000 0.6695000 28.11000 0.9994000 27.50000 0.8912000 0.6137000      1.339000  
1 1 1 5  5  59 o 6.402000 1.990000  7.816000 3.245000  4.988000 2.303000  2.828000       3.979000  
1 1 1 5  5  60 f 37.34000 0.7631000 36.49000 1.155000  38.19000 0.9980000 -1.701000      1.526000  
1 1 1 5  5  61 o 14.48000 1.956000  13.81000 3.399000  15.16000 1.937000  -1.354000      3.913000  
1 1 1 5  5  62 o 21.71000 1.625000  20.34000 2.538000  23.09000 2.029000  -2.755000      3.250000  
1 1 1 5  5  63 o 10.38000 3.751000  ?        ?         10.38000 3.751000  ?              ?         
1 1 1 5  5  64 f 15.68000 3.550000  ?        ?         15.68000 3.550000  ?              ?         
1 1 1 5  5  65 o 8.926000 3.852000  ?        ?         8.926000 3.852000  ?              ?         
1 1 1 5  6  0  o 406.0000 4.749000  406.0000 4.749000  406.0000 4.749000  0.000000       0.000000  
1 1 1 5  6  1  o 238.7000 1.976000  238.7000 2.794000  238.6000 2.794000  0.1131000      3.951000  
1 1 1 5  6  2  o 354.3000 2.931000  355.4000 4.160000  353.1000 4.130000  2.297000       5.862000  
1 1 1 5  6  3  o 142.1000 1.182000  141.6000 1.665000  142.7000 1.678000  -1.155000      2.364000  
1 1 1 5  6  4  o 414.9000 3.432000  412.9000 4.830000  416.8000 4.876000  -3.968000      6.863000  
1 1 1 5  6  5  f 214.4000 1.775000  212.2000 2.486000  216.5000 2.535000  -4.268000      3.550000  
1 1 1 5  6  6  o 308.8000 2.555000  307.9000 3.603000  309.6000 3.624000  -1.690000      5.111000  
1 1 1 5  6  7  o 301.3000 2.573000  301.5000 3.152000  301.0000 4.067000  0.4182000      5.145000  
1 1 1 5  6  8  o 380.0000 3.396000  379.1000 4.432000  381.0000 5.147000  -1.854000      6.792000  
1 1 1 5  6  9  o 82.75000 0.8114000 82.08000 1.138000  83.42000 1.157000  -1.338000      1.623000  
1 1 1 5  6  10 o 99.92000 0.9700000 101.8000 1.395000  98.04000 1.349000  3.763000       1.940000  
1 1 1 5  6  11 o 63.19000 0.5769000 62.94000 0.7053000 63.44000 0.9131000 -0.5057000     1.154000  
1 1 1 5  6  12 o 168.6000 1.714000  169.1000 1.987000  168.1000 2.792000  0.9677000      3.427000  
1 1 1 5  6  13 o 244.5000 2.477000  245.8000 2.883000  243.1000 4.030000  2.696000       4.955000  
1 1 1 5  6  14 o 270.8000 2.311000  273.8000 2.871000  267.7000 3.622000  6.055000       4.622000  
1 1 1 5  6  15 o 250.4000 2.239000  252.8000 2.963000  248.0000 3.357000  4.744000       4.477000  
1 1 1 5  6  16 o 145.9000 1.405000  144.1000 1.964000  147.7000 2.010000  -3.620000      2.811000  
1 1 1 5  6  17 o 241.6000 2.356000  238.6000 3.956000  244.5000 2.561000  -5.891000      4.713000  
1 1 1 5  6  18 o 210.4000 1.806000  212.2000 2.875000  208.6000 2.187000  3.613000       3.612000  
1 1 1 5  6  19 o 259.3000 2.221000  260.1000 3.521000  258.4000 2.708000  1.750000       4.441000  
1 1 1 5  6  20 o 21.98000 0.6636000 20.58000 1.133000  23.38000 0.6905000 -2.800000      1.327000  
1 1 1 5  6  21 o 78.66000 0.9606000 71.81000 1.253000  85.52000 1.456000  -13.71000      1.921000  
1 1 1 5  6  22 o 122.7000 1.319000  118.0000 1.984000  127.3000 1.739000  -9.279000      2.638000  
1 1 1 5  6  23 o 70.26000 0.7929000 67.32000 1.193000  73.21000 1.045000  -5.889000      1.586000  
1 1 1 5  6  24 o 121.1000 1.194000  119.1000 1.999000  123.2000 1.308000  -4.126000      2.388000  
1 1 1 5  6  25 o 98.98000 1.021000  97.06000 1.647000  100.9000 1.209000  -3.823000      2.043000  
1 1 1 5  6  26 o 119.0000 1.077000  116.2000 1.596000  121.7000 1.446000  -5.568000      2.153000  
1 1 1 5  6  27 o 78.46000 0.7009000 77.38000 1.099000  79.54000 0.8707000 -2.153000      1.402000  
1 1 1 5  6  28 o 88.42000 0.7794000 86.88000 1.218000  89.96000 0.9732000 -3.080000      1.559000  
1 1 1 5  6  29 o 51.71000 0.5455000 51.59000 0.8173000 51.83000 0.7228000 -0.2456000     1.091000  
1 1 1 5  6  30 o 151.2000 1.302000  149.3000 2.042000  153.1000 1.617000  -3.842000      2.604000  
1 1 1 5  6  31 o 84.27000 1.478000  ?        ?         84.27000 1.478000  ?              ?         
1 1 1 5  6  32 o 99.68000 1.043000  99.59000 1.704000  99.77000 1.204000  -0.1873000     2.087000  
1 1 1 5  6  33 o 140.0000 1.211000  139.5000 1.911000  140.5000 1.488000  -0.9893000     2.423000  
1 1 1 5  6  34 o 35.58000 0.6032000 36.13000 0.9893000 35.03000 0.6902000 1.108000       1.206000  
1 1 1 5  6  35 o 27.04000 0.5650000 26.86000 0.8938000 27.21000 0.6915000 -0.3493000     1.130000  
1 1 1 5  6  36 o 78.26000 0.7152000 78.56000 1.133000  77.96000 0.8723000 0.5983000      1.430000  
1 1 1 5  6  37 o 62.12000 0.6137000 61.47000 0.9645000 62.77000 0.7591000 -1.296000      1.227000  
1 1 1 5  6  38 o 41.58000 0.5450000 42.01000 0.8554000 41.15000 0.6755000 0.8651000      1.090000  
1 1 1 5  6  39 o 46.71000 0.5281000 47.37000 0.8354000 46.05000 0.6463000 1.315000       1.056000  
1 1 1 5  6  40 o 12.66000 0.9762000 13.59000 1.425000  11.74000 1.335000  1.856000       1.952000  
1 1 1 5  6  41 o 42.69000 0.5014000 42.55000 0.7880000 42.83000 0.6203000 -0.2751000     1.003000  
1 1 1 5  6  42 o 75.53000 0.8680000 74.14000 1.327000  76.92000 1.119000  -2.773000      1.736000  
1 1 1 5  6  43 o 23.05000 0.6672000 23.25000 0.9215000 22.85000 0.9650000 0.4025000      1.334000  
1 1 1 5  6  44 o 31.86000 0.5301000 32.36000 0.8033000 31.36000 0.6921000 1.008000       1.060000  
1 1 1 5  6  45 o 108.2000 1.132000  107.7000 1.843000  108.6000 1.314000  -0.8405000     2.263000  
1 1 1 5  6  46 o 37.96000 0.5926000 37.92000 0.9427000 37.99000 0.7184000 -0.6988000E-01 1.185000  
1 1 1 5  6  47 o 9.346000 1.547000  7.908000 2.592000  10.78000 1.689000  -2.876000      3.094000  
1 1 1 5  6  48 o 24.51000 0.6182000 24.38000 0.9102000 24.64000 0.8367000 -0.2579000     1.236000  
1 1 1 5  6  49 o 14.97000 1.004000  15.09000 1.577000  14.85000 1.244000  0.2371000      2.009000  
1 1 1 5  6  50 o 13.63000 1.368000  ?        ?         13.63000 1.368000  ?              ?         
1 1 1 5  6  51 o 12.53000 1.155000  12.02000 1.747000  13.04000 1.511000  -1.021000      2.310000  
1 1 1 5  6  52 o 34.78000 0.6277000 34.83000 1.059000  34.72000 0.6742000 0.1056000      1.255000  
1 1 1 5  6  53 o 16.84000 0.8447000 16.85000 1.294000  16.84000 1.086000  0.6308000E-02  1.689000  
1 1 1 5  6  54 o 17.40000 0.8758000 16.92000 1.408000  17.89000 1.042000  -0.9748000     1.752000  
1 1 1 5  6  55 o 27.77000 0.6085000 28.45000 0.9404000 27.09000 0.7724000 1.358000       1.217000  
1 1 1 5  6  56 o 6.760000 1.682000  6.306000 2.465000  7.215000 2.288000  -0.9084000     3.363000  
1 1 1 5  6  57 o 23.45000 0.7131000 23.63000 1.090000  23.28000 0.9196000 0.3483000      1.426000  
1 1 1 5  6  58 o 21.81000 0.9882000 20.74000 1.587000  22.89000 1.178000  -2.157000      1.976000  
1 1 1 5  6  59 o 31.56000 0.7562000 31.78000 1.183000  31.34000 0.9424000 0.4448000      1.512000  
1 1 1 5  6  60 o 5.901000 2.701000  ?        ?         5.901000 2.701000  ?              ?         
1 1 1 5  6  61 o 25.12000 1.948000  ?        ?         25.12000 1.948000  ?              ?         
1 1 1 5  6  62 o 13.31000 3.545000  ?        ?         13.31000 3.545000  ?              ?         
1 1 1 5  6  63 o 7.290000 3.279000  ?        ?         7.290000 3.279000  ?              ?         
1 1 1 5  6  64 o 7.826000 3.454000  ?        ?         7.826000 3.454000  ?              ?         
1 1 1 5  7  0  o 380.8000 4.453000  380.8000 4.453000  380.8000 4.453000  0.000000       0.000000  
1 1 1 5  7  1  o 519.7000 4.300000  520.1000 6.084000  519.4000 6.077000  0.6710000      8.599000  
1 1 1 5  7  2  f 200.2000 1.658000  199.3000 2.334000  201.0000 2.354000  -1.724000      3.315000  
1 1 1 5  7  3  o 483.8000 4.001000  482.3000 5.641000  485.2000 5.675000  -2.857000      8.002000  
1 1 1 5  7  4  o 270.2000 2.236000  268.9000 3.145000  271.5000 3.178000  -2.616000      4.471000  
1 1 1 5  7  5  o 484.8000 4.012000  484.8000 5.673000  484.9000 5.674000  -0.1366000     8.023000  
1 1 1 5  7  6  o 394.7000 3.369000  396.8000 4.151000  392.5000 5.308000  4.287000       6.738000  
1 1 1 5  7  7  o 530.5000 4.747000  528.0000 6.180000  533.0000 7.207000  -5.025000      9.494000  
1 1 1 5  7  8  o 608.2000 5.823000  605.0000 8.185000  611.3000 8.284000  -6.323000      11.65000  
1 1 1 5  7  9  o 276.5000 2.642000  275.8000 3.727000  277.2000 3.745000  -1.456000      5.284000  
1 1 1 5  7  10 o 267.3000 2.289000  265.9000 2.784000  268.8000 3.633000  -2.911000      4.577000  
1 1 1 5  7  11 o 131.7000 1.352000  129.9000 1.536000  133.4000 2.225000  -3.465000      2.704000  
1 1 1 5  7  12 o 499.5000 5.067000  500.7000 5.864000  498.3000 8.265000  2.402000       10.13000  
1 1 1 5  7  13 o 364.5000 3.104000  370.7000 3.880000  358.4000 4.846000  12.25000       6.208000  
1 1 1 5  7  14 o 375.8000 4.029000  371.2000 5.018000  380.5000 6.306000  -9.358000      8.059000  
1 1 1 5  7  15 o 319.2000 2.856000  319.9000 4.327000  318.4000 3.728000  1.480000       5.712000  
1 1 1 5  7  16 o 402.9000 3.337000  401.3000 4.704000  404.5000 4.733000  -3.153000      6.673000  
1 1 1 5  7  17 o 199.5000 1.710000  199.7000 2.707000  199.2000 2.089000  0.5259000      3.420000  
1 1 1 5  7  18 o 222.9000 1.911000  223.3000 3.030000  222.4000 2.331000  0.8111000      3.823000  
1 1 1 5  7  19 o 66.38000 0.7683000 68.16000 1.216000  64.60000 0.9395000 3.553000       1.537000  
1 1 1 5  7  20 o 187.3000 1.601000  183.2000 2.490000  191.5000 2.013000  -8.271000      3.202000  
1 1 1 5  7  21 o 233.6000 2.091000  230.7000 3.130000  236.5000 2.774000  -5.887000      4.182000  
1 1 1 5  7  22 o 122.6000 1.187000  122.0000 1.671000  123.3000 1.686000  -1.322000      2.374000  
1 1 1 5  7  23 o 116.1000 1.250000  111.2000 1.874000  120.9000 1.654000  -9.696000      2.500000  
1 1 1 5  7  24 o 138.9000 1.250000  135.8000 1.856000  142.1000 1.675000  -6.342000      2.500000  
1 1 1 5  7  25 o 180.1000 1.756000  175.8000 2.928000  184.4000 1.939000  -8.602000      3.512000  
1 1 1 5  7  26 o 73.80000 0.9175000 ?        ?         73.80000 0.9175000 ?              ?         
1 1 1 5  7  27 o 60.44000 0.7156000 56.72000 1.064000  64.16000 0.9569000 -7.441000      1.431000  
1 1 1 5  7  28 o 51.97000 0.8268000 ?        ?         51.97000 0.8268000 ?              ?         
1 1 1 5  7  29 o 19.88000 0.6019000 18.86000 0.9465000 20.90000 0.7438000 -2.041000      1.204000  
1 1 1 5  7  30 o 78.74000 0.8416000 77.82000 1.363000  79.66000 0.9870000 -1.834000      1.683000  
1 1 1 5  7  31 o 4.540000 2.140000  4.540000 2.140000  ?        ?         ?              ?         
1 1 1 5  7  32 o 127.7000 1.264000  126.1000 2.121000  129.3000 1.375000  -3.260000      2.528000  
1 1 1 5  7  33 o 126.9000 1.311000  127.4000 2.149000  126.5000 1.502000  0.9181000      2.622000  
1 1 1 5  7  34 o 118.9000 1.038000  119.1000 1.644000  118.7000 1.267000  0.4242000      2.075000  
1 1 1 5  7  35 o 62.86000 0.6056000 62.15000 0.9526000 63.58000 0.7478000 -1.429000      1.211000  
1 1 1 5  7  36 o 64.10000 0.6176000 63.80000 0.9744000 64.41000 0.7591000 -0.6121000     1.235000  
1 1 1 5  7  37 o 77.98000 0.8221000 75.82000 1.374000  80.14000 0.9036000 -4.321000      1.644000  
1 1 1 5  7  38 o 97.52000 0.8663000 96.63000 1.362000  98.40000 1.070000  -1.773000      1.733000  
1 1 1 5  7  39 o 42.70000 0.5081000 43.27000 0.8018000 42.14000 0.6243000 1.131000       1.016000  
1 1 1 5  7  40 o 49.37000 0.5973000 49.92000 1.005000  48.81000 0.6454000 1.104000       1.195000  
1 1 1 5  7  41 o 19.11000 0.6715000 18.57000 1.065000  19.65000 0.8182000 -1.076000      1.343000  
1 1 1 5  7  42 o 9.487000 1.281000  9.608000 1.960000  9.366000 1.652000  0.2421000      2.563000  
1 1 1 5  7  43 o 47.08000 0.5463000 46.99000 0.8145000 47.16000 0.7283000 -0.1720000     1.093000  
1 1 1 5  7  44 f 51.72000 0.7359000 52.47000 1.056000  50.97000 1.025000  1.499000       1.472000  
1 1 1 5  7  45 o 32.41000 0.5229000 32.29000 0.7945000 32.53000 0.6800000 -0.2464000     1.046000  
1 1 1 5  7  46 o 23.59000 0.9108000 23.35000 1.623000  23.84000 0.8276000 -0.4859000     1.822000  
1 1 1 5  7  47 o 6.111000 1.805000  6.335000 2.754000  5.887000 2.334000  0.4479000      3.610000  
1 1 1 5  7  48 o 33.90000 0.5403000 33.56000 0.8130000 34.24000 0.7119000 -0.6733000     1.081000  
1 1 1 5  7  49 o 38.45000 0.6019000 39.17000 0.9764000 37.74000 0.7042000 1.424000       1.204000  
1 1 1 5  7  50 o 5.215000 1.495000  6.336000 2.344000  4.095000 1.858000  2.241000       2.991000  
1 1 1 5  7  51 o 14.70000 0.9641000 13.65000 1.575000  15.76000 1.112000  -2.107000      1.928000  
1 1 1 5  7  52 o 30.68000 0.5537000 31.24000 0.8530000 30.12000 0.7062000 1.118000       1.107000  
1 1 1 5  7  53 o 20.33000 0.8911000 20.06000 1.466000  20.60000 1.013000  -0.5486000     1.782000  
1 1 1 5  7  54 o 20.22000 0.7312000 20.18000 1.127000  20.25000 0.9321000 -0.6293000E-01 1.462000  
1 1 1 5  7  55 o 17.03000 0.8685000 17.67000 1.308000  16.39000 1.143000  1.283000       1.737000  
1 1 1 5  7  56 o 21.04000 0.7339000 21.47000 1.104000  20.61000 0.9670000 0.8580000      1.468000  
1 1 1 5  7  57 o 13.62000 1.132000  14.55000 1.601000  12.68000 1.600000  1.866000       2.263000  
1 1 1 5  7  58 o 17.07000 1.259000  17.73000 1.775000  16.42000 1.784000  1.317000       2.517000  
1 1 1 5  7  59 o 22.53000 1.010000  23.40000 1.399000  21.67000 1.457000  1.730000       2.020000  
1 1 1 5  7  60 o 21.36000 2.223000  ?        ?         21.36000 2.223000  ?              ?         
1 1 1 5  7  61 o 7.009000 3.192000  ?        ?         7.009000 3.192000  ?              ?         
1 1 1 5  7  62 o 9.678000 3.690000  ?        ?         9.678000 3.690000  ?              ?         
1 1 1 5  7  63 o 29.56000 2.082000  ?        ?         29.56000 2.082000  ?              ?         
1 1 1 5  8  0  o 392.3000 4.591000  392.3000 4.591000  392.3000 4.591000  0.000000       0.000000  
1 1 1 5  8  1  o 260.6000 2.157000  258.3000 3.024000  262.9000 3.076000  -4.537000      4.313000  
1 1 1 5  8  2  o 447.5000 3.701000  447.8000 5.236000  447.2000 5.232000  0.5300000      7.403000  
1 1 1 5  8  3  o 142.9000 1.188000  142.3000 1.673000  143.5000 1.687000  -1.235000      2.376000  
1 1 1 5  8  4  o 257.3000 2.301000  256.6000 3.003000  258.0000 3.487000  -1.437000      4.602000  
1 1 1 5  8  5  o 253.8000 2.174000  252.1000 2.639000  255.6000 3.456000  -3.519000      4.348000  
1 1 1 5  8  6  o 608.5000 5.448000  604.2000 7.073000  612.8000 8.289000  -8.662000      10.90000  
1 1 1 5  8  7  f 385.4000 3.685000  383.0000 5.179000  387.9000 5.243000  -4.899000      7.370000  
1 1 1 5  8  8  o 50.42000 0.5488000 52.55000 0.7978000 48.30000 0.7537000 4.250000       1.098000  
1 1 1 5  8  9  o 345.4000 2.956000  343.4000 3.594000  347.3000 4.696000  -3.873000      5.913000  
1 1 1 5  8  10 o 120.1000 1.230000  120.1000 1.423000  120.0000 2.008000  0.9290000E-01  2.461000  
1 1 1 5  8  11 o 63.21000 0.9124000 61.43000 0.8002000 64.99000 1.640000  -3.558000      1.825000  
1 1 1 5  8  12 o 194.8000 1.745000  197.2000 2.314000  192.5000 2.611000  4.677000       3.489000  
1 1 1 5  8  13 o 167.4000 1.506000  165.5000 1.946000  169.3000 2.299000  -3.786000      3.012000  
1 1 1 5  8  14 o 287.3000 2.380000  286.0000 3.351000  288.6000 3.382000  -2.619000      4.761000  
1 1 1 5  8  15 o 233.7000 1.936000  234.1000 2.743000  233.3000 2.733000  0.8409000      3.872000  
1 1 1 5  8  16 o 354.2000 2.936000  355.2000 4.166000  353.2000 4.136000  1.974000       5.871000  
1 1 1 5  8  17 o 174.1000 1.498000  176.0000 2.388000  172.3000 1.811000  3.726000       2.997000  
1 1 1 5  8  18 o 51.54000 0.9747000 ?        ?         51.54000 0.9747000 ?              ?         
1 1 1 5  8  19 o 191.2000 1.638000  188.9000 2.566000  193.6000 2.035000  -4.649000      3.275000  
1 1 1 5  8  20 o 145.6000 1.251000  143.8000 1.960000  147.4000 1.555000  -3.627000      2.501000  
1 1 1 5  8  21 f 124.4000 1.070000  121.9000 1.668000  126.8000 1.339000  -4.822000      2.139000  
1 1 1 5  8  22 o 176.9000 1.587000  175.0000 2.378000  178.8000 2.102000  -3.859000      3.173000  
1 1 1 5  8  23 o 92.20000 1.007000  88.60000 1.515000  95.81000 1.325000  -7.208000      2.013000  
1 1 1 5  8  24 o 70.68000 0.7976000 66.89000 1.192000  74.47000 1.061000  -7.584000      1.595000  
1 1 1 5  8  25 o 163.4000 1.573000  161.7000 2.204000  165.1000 2.244000  -3.439000      3.145000  
1 1 1 5  8  26 o 62.68000 0.6631000 61.49000 1.111000  63.87000 0.7238000 -2.376000      1.326000  
1 1 1 5  8  27 o 60.02000 0.6699000 58.77000 1.079000  61.26000 0.7941000 -2.487000      1.340000  
1 1 1 5  8  28 o 112.5000 1.155000  110.5000 1.864000  114.4000 1.364000  -3.904000      2.310000  
1 1 1 5  8  29 o 210.3000 2.138000  208.2000 3.469000  212.5000 2.498000  -4.316000      4.275000  
1 1 1 5  8  30 o 164.5000 1.678000  163.1000 2.727000  165.9000 1.957000  -2.865000      3.357000  
1 1 1 5  8  31 o 73.61000 0.6753000 73.31000 1.064000  73.90000 0.8320000 -0.5853000     1.351000  
1 1 1 5  8  32 o 153.7000 1.576000  154.0000 2.581000  153.3000 1.810000  0.7049000      3.152000  
1 1 1 5  8  33 o 185.6000 1.593000  183.5000 2.498000  187.7000 1.976000  -4.234000      3.185000  
1 1 1 5  8  34 o 141.0000 1.218000  139.8000 1.915000  142.2000 1.506000  -2.371000      2.437000  
1 1 1 5  8  35 o 94.84000 0.8408000 94.04000 1.322000  95.65000 1.040000  -1.609000      1.682000  
1 1 1 5  8  36 o 57.91000 0.5841000 58.68000 0.9241000 57.15000 0.7146000 1.535000       1.168000  
1 1 1 5  8  37 o 77.82000 0.7181000 78.54000 1.141000  77.11000 0.8726000 1.426000       1.436000  
1 1 1 5  8  38 o 27.43000 0.5479000 27.66000 0.8552000 27.20000 0.6852000 0.4648000      1.096000  
1 1 1 5  8  39 o 106.3000 0.9366000 107.2000 1.490000  105.5000 1.135000  1.694000       1.873000  
1 1 1 5  8  40 o 18.95000 0.6605000 20.05000 0.9864000 17.85000 0.8786000 2.200000       1.321000  
1 1 1 5  8  41 f 73.91000 0.6788000 73.74000 1.070000  74.08000 0.8352000 -0.3438000     1.358000  
1 1 1 5  8  42 o 31.42000 0.5024000 31.74000 0.7868000 31.10000 0.6251000 0.6416000      1.005000  
1 1 1 5  8  43 o 12.03000 1.013000  12.22000 1.558000  11.84000 1.294000  0.3766000      2.026000  
1 1 1 5  8  44 o 27.88000 0.5639000 29.07000 0.8155000 26.69000 0.7790000 2.388000       1.128000  
1 1 1 5  8  45 o 28.55000 0.7277000 28.53000 1.044000  28.56000 1.014000  -0.3156000E-01 1.455000  
1 1 1 5  8  46 o 37.17000 0.8456000 38.87000 1.433000  35.46000 0.8982000 3.406000       1.691000  
1 1 1 5  8  47 o 6.022000 1.608000  6.693000 2.482000  5.351000 2.044000  1.342000       3.216000  
1 1 1 5  8  48 f 9.377000 1.846000  9.097000 3.008000  9.657000 2.140000  -0.5609000     3.691000  
1 1 1 5  8  49 o 20.00000 0.6849000 20.02000 1.063000  19.98000 0.8636000 0.4311000E-01  1.370000  
1 1 1 5  8  50 o 13.63000 1.004000  13.64000 1.540000  13.62000 1.289000  0.2824000E-01  2.009000  
1 1 1 5  8  51 o 12.50000 1.116000  12.47000 1.714000  12.53000 1.431000  -0.6229000E-01 2.232000  
1 1 1 5  8  52 o 29.05000 0.5665000 29.30000 0.8746000 28.80000 0.7203000 0.5004000      1.133000  
1 1 1 5  8  53 o 18.29000 0.7997000 18.21000 1.246000  18.38000 1.003000  -0.1625000     1.599000  
1 1 1 5  8  54 o 37.82000 0.5713000 38.08000 0.8492000 37.55000 0.7644000 0.5277000      1.143000  
1 1 1 5  8  55 o 9.478000 1.669000  8.263000 2.817000  10.69000 1.791000  -2.431000      3.338000  
1 1 1 5  8  56 o 26.83000 0.6314000 26.47000 0.9739000 27.20000 0.8038000 -0.7336000     1.263000  
1 1 1 5  8  57 o 4.839000 1.584000  5.083000 2.365000  4.596000 2.108000  0.4871000      3.168000  
1 1 1 5  8  58 o 7.668000 1.930000  6.625000 2.711000  8.710000 2.747000  -2.084000      3.860000  
1 1 1 5  8  61 o 18.83000 2.767000  ?        ?         18.83000 2.767000  ?              ?         
1 1 1 5  8  62 o 18.68000 2.917000  ?        ?         18.68000 2.917000  ?              ?         
1 1 1 5  9  0  o 344.6000 4.030000  344.6000 4.030000  344.6000 4.030000  0.000000       0.000000  
1 1 1 5  9  1  o 240.6000 1.995000  240.6000 2.819000  240.7000 2.823000  -0.7417000E-01 3.990000  
1 1 1 5  9  2  o 47.35000 0.4518000 46.77000 0.6354000 47.94000 0.6424000 -1.175000      0.9035000 
1 1 1 5  9  3  o 302.1000 2.583000  301.9000 3.162000  302.3000 4.085000  -0.4075000     5.166000  
1 1 1 5  9  4  o 272.5000 2.330000  271.7000 2.843000  273.2000 3.693000  -1.492000      4.661000  
1 1 1 5  9  5  o 74.10000 0.7378000 74.59000 1.049000  73.60000 1.038000  0.9847000      1.476000  
1 1 1 5  9  6  o 84.16000 0.8287000 83.07000 1.159000  85.26000 1.185000  -2.182000      1.657000  
1 1 1 5  9  7  f 380.2000 3.635000  377.8000 5.108000  382.7000 5.173000  -4.878000      7.270000  
1 1 1 5  9  8  o 161.1000 1.385000  160.2000 1.684000  161.9000 2.200000  -1.689000      2.771000  
1 1 1 5  9  9  o 434.5000 5.922000  430.3000 5.819000  438.6000 10.32000  -8.335000      11.84000  
1 1 1 5  9  10 o 163.6000 1.755000  165.1000 2.246000  162.1000 2.697000  3.027000       3.510000  
1 1 1 5  9  11 o 82.96000 0.7376000 84.88000 0.9279000 81.05000 1.147000  3.824000       1.475000  
1 1 1 5  9  12 o 335.5000 2.874000  334.5000 3.503000  336.6000 4.557000  -2.077000      5.748000  
1 1 1 5  9  13 o 198.5000 1.649000  198.4000 2.328000  198.5000 2.335000  -0.1098000     3.297000  
1 1 1 5  9  14 o 121.1000 1.307000  122.6000 1.679000  119.6000 2.003000  3.026000       2.614000  
1 1 1 5  9  15 o 134.3000 1.121000  135.2000 1.595000  133.4000 1.576000  1.728000       2.242000  
1 1 1 5  9  16 f 80.15000 0.6889000 80.68000 0.9808000 79.62000 0.9677000 1.053000       1.378000  
1 1 1 5  9  17 o 72.44000 0.6315000 73.68000 0.9079000 71.20000 0.8779000 2.473000       1.263000  
1 1 1 5  9  18 o 126.9000 1.242000  123.2000 2.065000  130.6000 1.382000  -7.454000      2.485000  
1 1 1 5  9  19 o 147.8000 1.266000  144.4000 1.969000  151.1000 1.590000  -6.678000      2.531000  
1 1 1 5  9  20 o 217.9000 1.861000  213.8000 2.903000  221.9000 2.329000  -8.041000      3.722000  
1 1 1 5  9  21 o 81.19000 0.7193000 80.39000 1.132000  82.00000 0.8875000 -1.611000      1.439000  
1 1 1 5  9  22 o 135.4000 1.168000  134.8000 1.842000  135.9000 1.437000  -1.057000      2.336000  
1 1 1 5  9  23 o 123.2000 1.194000  123.0000 1.689000  123.3000 1.689000  -0.2945000     2.388000  
1 1 1 5  9  24 o 78.11000 0.8663000 72.48000 1.271000  83.74000 1.177000  -11.26000      1.733000  
1 1 1 5  9  25 f 106.3000 1.037000  103.0000 1.426000  109.5000 1.505000  -6.481000      2.073000  
1 1 1 5  9  26 o 66.34000 0.6364000 65.05000 0.9521000 67.63000 0.8445000 -2.584000      1.273000  
1 1 1 5  9  27 o 159.3000 1.563000  157.2000 2.622000  161.4000 1.701000  -4.242000      3.126000  
1 1 1 5  9  28 o 122.5000 1.666000  119.9000 2.855000  125.1000 1.716000  -5.190000      3.331000  
1 1 1 5  9  29 o 118.7000 1.635000  118.9000 2.833000  118.5000 1.634000  0.3920000      3.270000  
1 1 1 5  9  30 o 52.87000 0.5721000 52.02000 0.8538000 53.71000 0.7616000 -1.688000      1.144000  
1 1 1 5  9  31 o 88.43000 0.9369000 88.21000 1.533000  88.64000 1.078000  -0.4251000     1.874000  
1 1 1 5  9  32 o 124.7000 1.081000  123.5000 1.698000  126.0000 1.339000  -2.534000      2.162000  
1 1 1 5  9  33 o 126.2000 1.095000  124.6000 1.715000  127.8000 1.360000  -3.278000      2.189000  
1 1 1 5  9  34 o 97.99000 0.8667000 97.78000 1.369000  98.20000 1.063000  -0.4184000     1.733000  
1 1 1 5  9  35 o 50.83000 0.6151000 49.01000 1.027000  52.66000 0.6765000 -3.642000      1.230000  
1 1 1 5  9  36 o 53.47000 0.6655000 53.14000 1.085000  53.81000 0.7711000 -0.6735000     1.331000  
1 1 1 5  9  37 o 81.87000 0.7438000 81.85000 1.177000  81.90000 0.9100000 -0.4861000E-01 1.488000  
1 1 1 5  9  38 o 45.59000 0.5053000 46.49000 0.8000000 44.70000 0.6174000 1.789000       1.011000  
1 1 1 5  9  39 o 49.96000 0.5182000 49.17000 0.8090000 50.76000 0.6478000 -1.584000      1.036000  
1 1 1 5  9  40 o 33.68000 0.4816000 33.10000 0.7486000 34.26000 0.6061000 -1.157000      0.9632000 
1 1 1 5  9  41 o 58.10000 0.5673000 58.61000 0.8964000 57.59000 0.6955000 1.024000       1.135000  
1 1 1 5  9  42 o 80.64000 0.7300000 80.53000 1.153000  80.76000 0.8961000 -0.2341000     1.460000  
1 1 1 5  9  43 o 36.50000 0.4857000 36.90000 0.7559000 36.11000 0.6102000 0.7908000      0.9714000 
1 1 1 5  9  44 o 28.96000 0.5754000 29.00000 0.9495000 28.92000 0.6502000 0.8714000E-01  1.151000  
1 1 1 5  9  45 o 31.25000 0.6550000 31.82000 0.9709000 30.68000 0.8794000 1.135000       1.310000  
1 1 1 5  9  46 o 5.703000 1.594000  5.805000 2.228000  5.601000 2.279000  0.2040000      3.188000  
1 1 1 5  9  47 o 20.25000 0.7766000 21.63000 1.150000  18.87000 1.044000  2.755000       1.553000  
1 1 1 5  9  48 o 12.47000 1.295000  11.56000 2.179000  13.39000 1.399000  -1.831000      2.590000  
1 1 1 5  9  49 o 28.62000 0.6463000 28.39000 1.014000  28.85000 0.8023000 -0.4607000     1.293000  
1 1 1 5  9  50 o 27.06000 0.5766000 27.59000 0.8732000 26.54000 0.7532000 1.052000       1.153000  
1 1 1 5  9  51 o 33.31000 0.5376000 32.77000 0.8283000 33.84000 0.6856000 -1.072000      1.075000  
1 1 1 5  9  52 o 5.803000 1.559000  5.218000 2.189000  6.388000 2.221000  -1.170000      3.119000  
1 1 1 5  9  53 o 36.06000 0.5397000 36.20000 0.8304000 35.93000 0.6897000 0.2765000      1.079000  
1 1 1 5  9  54 o 30.91000 0.5675000 31.05000 0.8712000 30.76000 0.7274000 0.2913000      1.135000  
1 1 1 5  9  55 o 31.42000 0.5683000 31.87000 0.8618000 30.97000 0.7410000 0.9023000      1.137000  
1 1 1 5  9  56 o 8.899000 1.809000  8.122000 2.806000  9.676000 2.284000  -1.553000      3.618000  
1 1 1 5  9  57 o 29.97000 0.9926000 29.32000 1.623000  30.63000 1.143000  -1.311000      1.985000  
1 1 1 5  9  58 o 16.29000 2.816000  ?        ?         16.29000 2.816000  ?              ?         
1 1 1 5  9  59 o 14.69000 3.310000  ?        ?         14.69000 3.310000  ?              ?         
1 1 1 5  10 0  o 53.71000 0.8279000 53.71000 0.8279000 53.71000 0.8279000 0.000000       0.000000  
1 1 1 5  10 1  o 158.8000 1.429000  158.4000 1.864000  159.3000 2.165000  -0.8796000     2.857000  
1 1 1 5  10 2  o 278.8000 2.390000  277.4000 2.904000  280.3000 3.797000  -2.912000      4.780000  
1 1 1 5  10 3  o 114.5000 0.9913000 114.8000 1.218000  114.2000 1.564000  0.6551000      1.983000  
1 1 1 5  10 4  o 207.7000 1.989000  206.1000 2.790000  209.4000 2.835000  -3.370000      3.977000  
1 1 1 5  10 5  o 142.0000 1.367000  141.9000 1.934000  142.0000 1.933000  -0.1003000     2.735000  
1 1 1 5  10 6  o 334.1000 3.408000  328.6000 3.846000  339.5000 5.627000  -10.90000      6.815000  
1 1 1 5  10 7  o 154.5000 1.488000  154.7000 2.106000  154.2000 2.103000  0.4580000      2.976000  
1 1 1 5  10 8  o 225.3000 2.287000  226.6000 2.657000  224.0000 3.723000  2.657000       4.573000  
1 1 1 5  10 9  o 362.6000 3.678000  362.6000 4.243000  362.6000 6.010000  0.4150000E-02  7.357000  
1 1 1 5  10 10 o 122.1000 1.103000  124.5000 1.477000  119.7000 1.638000  4.829000       2.206000  
1 1 1 5  10 11 o 179.9000 1.549000  177.9000 1.873000  181.9000 2.467000  -3.986000      3.097000  
1 1 1 5  10 12 o 111.1000 1.078000  111.1000 1.527000  111.1000 1.522000  0.4259000E-01  2.157000  
1 1 1 5  10 13 o 276.3000 2.288000  277.0000 3.244000  275.6000 3.228000  1.378000       4.577000  
1 1 1 5  10 14 o 205.8000 1.708000  208.7000 2.449000  202.9000 2.380000  5.745000       3.416000  
1 1 1 5  10 15 o 171.3000 1.427000  170.8000 2.011000  171.9000 2.025000  -1.115000      2.854000  
1 1 1 5  10 16 o 198.6000 1.648000  199.3000 2.337000  198.0000 2.324000  1.281000       3.296000  
1 1 1 5  10 17 o 123.9000 1.036000  123.4000 1.459000  124.4000 1.472000  -0.9813000     2.073000  
1 1 1 5  10 18 o 73.48000 0.6592000 74.05000 1.050000  72.92000 0.7979000 1.126000       1.318000  
1 1 1 5  10 19 o 245.2000 2.098000  243.8000 3.304000  246.5000 2.587000  -2.695000      4.196000  
1 1 1 5  10 20 f 144.2000 1.298000  143.4000 1.955000  145.0000 1.709000  -1.571000      2.597000  
1 1 1 5  10 21 o 50.53000 0.6195000 47.08000 0.9325000 53.99000 0.8160000 -6.917000      1.239000  
1 1 1 5  10 22 o 42.03000 0.4567000 43.19000 0.7336000 40.88000 0.5441000 2.314000       0.9133000 
1 1 1 5  10 23 o 91.30000 0.9089000 88.71000 1.513000  93.89000 1.007000  -5.183000      1.818000  
1 1 1 5  10 24 o 54.34000 0.5231000 54.24000 0.8286000 54.44000 0.6388000 -0.2063000     1.046000  
1 1 1 5  10 25 o 116.3000 1.053000  114.9000 1.577000  117.6000 1.396000  -2.716000      2.106000  
1 1 1 5  10 26 o 26.41000 0.6590000 25.76000 0.9632000 27.06000 0.8997000 -1.298000      1.318000  
1 1 1 5  10 27 o 135.8000 1.469000  135.6000 2.277000  135.9000 1.855000  -0.2806000     2.937000  
1 1 1 5  10 28 o 28.97000 0.8050000 ?        ?         28.97000 0.8050000 ?              ?         
1 1 1 5  10 29 o 39.50000 0.6118000 ?        ?         39.50000 0.6118000 ?              ?         
1 1 1 5  10 30 o 63.91000 0.9661000 62.91000 1.670000  64.90000 0.9710000 -1.992000      1.932000  
1 1 1 5  10 31 o 47.54000 0.5465000 47.36000 0.8192000 47.71000 0.7236000 -0.3494000     1.093000  
1 1 1 5  10 32 o 132.9000 1.148000  130.8000 1.796000  135.0000 1.431000  -4.215000      2.296000  
1 1 1 5  10 33 o 138.8000 1.198000  136.9000 1.877000  140.7000 1.490000  -3.783000      2.396000  
1 1 1 5  10 34 o 32.19000 0.6250000 31.89000 1.023000  32.49000 0.7176000 -0.6005000     1.250000  
1 1 1 5  10 35 o 126.8000 1.106000  126.4000 1.746000  127.2000 1.357000  -0.7992000     2.212000  
1 1 1 5  10 36 o 33.95000 0.5287000 34.84000 0.8311000 33.07000 0.6538000 1.769000       1.057000  
1 1 1 5  10 37 o 24.88000 0.5758000 24.09000 0.9229000 25.67000 0.6888000 -1.582000      1.152000  
1 1 1 5  10 38 o 106.0000 0.9298000 105.4000 1.465000  106.6000 1.145000  -1.220000      1.860000  
1 1 1 5  10 39 o 27.54000 0.5105000 27.31000 0.8011000 27.76000 0.6329000 -0.4524000     1.021000  
1 1 1 5  10 40 o 38.63000 0.4787000 38.65000 0.7477000 38.61000 0.5980000 0.4177000E-01  0.9574000 
1 1 1 5  10 41 o 24.64000 0.5325000 25.12000 0.8130000 24.15000 0.6881000 0.9679000      1.065000  
1 1 1 5  10 42 o 55.91000 0.5554000 55.89000 0.8734000 55.93000 0.6862000 -0.3754000E-01 1.111000  
1 1 1 5  10 43 o 23.95000 0.5673000 23.66000 0.8893000 24.24000 0.7047000 -0.5724000     1.135000  
1 1 1 5  10 44 o 20.46000 0.7319000 21.07000 1.150000  19.86000 0.9055000 1.214000       1.464000  
1 1 1 5  10 45 o 21.48000 0.6163000 22.23000 0.9323000 20.73000 0.8065000 1.505000       1.233000  
1 1 1 5  10 46 o 58.77000 0.7333000 59.60000 1.132000  57.95000 0.9318000 1.651000       1.467000  
1 1 1 5  10 47 o 29.29000 0.5862000 28.96000 0.8182000 29.62000 0.8397000 -0.6530000     1.172000  
1 1 1 5  10 48 o 19.03000 0.8183000 18.41000 1.351000  19.66000 0.9240000 -1.252000      1.637000  
1 1 1 5  10 49 o 38.85000 0.7456000 38.45000 1.335000  39.26000 0.6643000 -0.8089000     1.491000  
1 1 1 5  10 50 o 19.47000 0.9128000 18.79000 1.384000  20.15000 1.190000  -1.355000      1.826000  
1 1 1 5  10 51 f 18.92000 0.7949000 19.74000 1.103000  18.09000 1.145000  1.651000       1.590000  
1 1 1 5  10 52 o 16.39000 0.8627000 17.43000 1.235000  15.34000 1.205000  2.093000       1.725000  
1 1 1 5  10 53 o 14.75000 0.9584000 14.57000 1.456000  14.94000 1.247000  -0.3775000     1.917000  
1 1 1 5  10 54 o 23.58000 0.6803000 22.84000 1.048000  24.33000 0.8672000 -1.490000      1.361000  
1 1 1 5  10 55 o 19.72000 1.062000  18.29000 1.593000  21.14000 1.405000  -2.844000      2.124000  
1 1 1 5  10 56 o 34.17000 0.9418000 33.59000 1.537000  34.76000 1.088000  -1.171000      1.884000  
1 1 1 5  10 57 o 5.999000 2.798000  ?        ?         5.999000 2.798000  ?              ?         
1 1 1 5  10 58 o 43.52000 1.611000  ?        ?         43.52000 1.611000  ?              ?         
1 1 1 5  10 59 o 16.25000 3.122000  ?        ?         16.25000 3.122000  ?              ?         
1 1 1 5  10 60 o 22.36000 2.371000  ?        ?         22.36000 2.371000  ?              ?         
1 1 1 5  11 1  o 127.5000 1.258000  128.7000 1.364000  126.2000 2.114000  2.454000       2.516000  
1 1 1 5  11 2  o 65.58000 0.8327000 66.33000 1.190000  64.83000 1.165000  1.499000       1.665000  
1 1 1 5  11 3  o 416.2000 4.454000  415.5000 5.617000  416.8000 6.915000  -1.288000      8.909000  
1 1 1 5  11 4  o 42.37000 0.6800000 43.66000 0.9637000 41.09000 0.9596000 2.568000       1.360000  
1 1 1 5  11 5  o 240.9000 2.306000  238.4000 3.224000  243.5000 3.296000  -5.148000      4.611000  
1 1 1 5  11 6  o 159.4000 1.374000  157.7000 1.659000  161.2000 2.190000  -3.518000      2.747000  
1 1 1 5  11 7  o 308.4000 3.137000  305.6000 3.577000  311.1000 5.155000  -5.518000      6.275000  
1 1 1 5  11 8  o 383.8000 4.116000  380.0000 5.146000  387.5000 6.425000  -7.487000      8.232000  
1 1 1 5  11 9  o 370.9000 3.173000  371.3000 3.895000  370.6000 5.010000  0.6997000      6.346000  
1 1 1 5  11 10 o 137.6000 1.188000  136.7000 1.445000  138.5000 1.886000  -1.793000      2.376000  
1 1 1 5  11 11 o 299.4000 2.868000  288.2000 3.905000  310.6000 4.202000  -22.45000      5.737000  
1 1 1 5  11 12 o 293.4000 2.434000  290.7000 3.411000  296.2000 3.472000  -5.457000      4.867000  
1 1 1 5  11 13 o 175.5000 1.459000  171.8000 2.021000  179.2000 2.105000  -7.344000      2.918000  
1 1 1 5  11 14 o 99.28000 0.9670000 97.50000 1.342000  101.1000 1.392000  -3.561000      1.934000  
1 1 1 5  11 15 o 194.5000 1.744000  194.3000 2.634000  194.7000 2.286000  -0.3435000     3.488000  
1 1 1 5  11 16 o 141.8000 1.276000  142.1000 1.932000  141.4000 1.667000  0.6579000      2.551000  
1 1 1 5  11 17 o 200.7000 1.804000  202.5000 2.747000  198.8000 2.338000  3.749000       3.607000  
1 1 1 5  11 18 o 233.7000 2.095000  233.8000 3.168000  233.5000 2.741000  0.2718000      4.189000  
1 1 1 5  11 19 f 66.73000 0.6097000 67.41000 0.9739000 66.04000 0.7339000 1.378000       1.219000  
1 1 1 5  11 20 o 145.8000 1.312000  144.3000 1.968000  147.2000 1.737000  -2.925000      2.625000  
1 1 1 5  11 21 o 67.05000 0.6104000 66.59000 0.9638000 67.51000 0.7492000 -0.9213000     1.221000  
1 1 1 5  11 22 o 120.5000 1.043000  119.7000 1.642000  121.2000 1.286000  -1.538000      2.086000  
1 1 1 5  11 23 o 165.7000 1.427000  166.7000 2.267000  164.7000 1.735000  2.050000       2.855000  
1 1 1 5  11 24 o 51.58000 0.6071000 52.33000 1.002000  50.84000 0.6860000 1.493000       1.214000  
1 1 1 5  11 25 o 51.15000 0.6078000 48.38000 0.9687000 53.92000 0.7344000 -5.535000      1.216000  
1 1 1 5  11 26 o 60.35000 0.7209000 60.24000 1.119000  60.46000 0.9097000 -0.2209000     1.442000  
1 1 1 5  11 27 o 138.0000 1.498000  139.0000 2.334000  137.0000 1.877000  1.936000       2.995000  
1 1 1 5  11 28 o 103.3000 1.017000  100.8000 1.409000  105.9000 1.468000  -5.055000      2.034000  
1 1 1 5  11 29 o 132.6000 1.441000  134.0000 2.257000  131.2000 1.794000  2.802000       2.883000  
1 1 1 5  11 30 o 68.90000 0.7295000 67.06000 1.221000  70.74000 0.7982000 -3.684000      1.459000  
1 1 1 5  11 31 o 83.27000 0.8876000 82.74000 1.443000  83.80000 1.034000  -1.055000      1.775000  
1 1 1 5  11 32 o 60.02000 0.7278000 58.12000 1.106000  61.92000 0.9460000 -3.796000      1.456000  
1 1 1 5  11 33 o 148.1000 1.279000  147.2000 2.016000  148.9000 1.576000  -1.744000      2.559000  
1 1 1 5  11 34 o 49.21000 0.6202000 48.91000 1.048000  49.51000 0.6636000 -0.5988000     1.240000  
1 1 1 5  11 35 o 106.9000 0.9427000 106.8000 1.491000  107.0000 1.153000  -0.2363000     1.885000  
1 1 1 5  11 36 o 35.70000 0.5073000 36.13000 0.8031000 35.28000 0.6199000 0.8471000      1.015000  
1 1 1 5  11 37 f 65.64000 0.6166000 65.51000 0.9737000 65.76000 0.7567000 -0.2425000     1.233000  
1 1 1 5  11 38 o 50.26000 0.5229000 49.31000 0.8203000 51.21000 0.6486000 -1.901000      1.046000  
1 1 1 5  11 39 o 26.64000 0.5147000 26.66000 0.8041000 26.62000 0.6427000 0.3584000E-01  1.029000  
1 1 1 5  11 40 o 50.87000 0.5247000 50.10000 0.8224000 51.64000 0.6519000 -1.543000      1.049000  
1 1 1 5  11 41 o 22.12000 0.5876000 22.01000 0.9302000 22.22000 0.7181000 -0.2053000     1.175000  
1 1 1 5  11 42 o 30.72000 0.5110000 31.53000 0.7988000 29.91000 0.6376000 1.621000       1.022000  
1 1 1 5  11 43 o 50.77000 0.6385000 51.06000 1.040000  50.48000 0.7409000 0.5817000      1.277000  
1 1 1 5  11 44 o 40.74000 0.4996000 40.99000 0.7831000 40.49000 0.6205000 0.4967000      0.9992000 
1 1 1 5  11 45 o 21.72000 0.7160000 21.86000 1.146000  21.59000 0.8592000 0.2719000      1.432000  
1 1 1 5  11 46 o 30.05000 0.5200000 29.67000 0.8105000 30.43000 0.6517000 -0.7623000     1.040000  
1 1 1 5  11 47 o 39.30000 0.5079000 39.88000 0.7901000 38.72000 0.6383000 1.156000       1.016000  
1 1 1 5  11 48 o 30.03000 0.5867000 30.42000 0.8355000 29.64000 0.8238000 0.7741000      1.173000  
1 1 1 5  11 49 o 45.21000 0.5535000 44.95000 0.8334000 45.46000 0.7285000 -0.5145000     1.107000  
1 1 1 5  11 50 o 18.93000 0.7620000 19.33000 1.111000  18.53000 1.043000  0.7985000      1.524000  
1 1 1 5  11 51 o 19.39000 1.074000  19.24000 1.832000  19.54000 1.122000  -0.2991000     2.148000  
1 1 1 5  11 52 o 16.26000 1.049000  17.53000 1.311000  14.99000 1.637000  2.537000       2.097000  
1 1 1 5  11 53 o 16.90000 0.9045000 15.70000 1.448000  18.09000 1.084000  -2.381000      1.809000  
1 1 1 5  11 54 o 20.02000 1.317000  20.01000 2.150000  20.04000 1.521000  -0.2521000E-01 2.634000  
1 1 1 5  11 55 o 25.35000 1.081000  25.41000 1.760000  25.28000 1.257000  0.1276000      2.163000  
1 1 1 5  11 56 f 21.04000 2.055000  ?        ?         21.04000 2.055000  ?              ?         
1 1 1 5  11 57 o 24.23000 1.926000  ?        ?         24.23000 1.926000  ?              ?         
1 1 1 5  11 58 o 10.90000 3.632000  ?        ?         10.90000 3.632000  ?              ?         
1 1 1 5  12 0  o 23.29000 0.7850000 23.29000 0.7850000 23.29000 0.7850000 0.000000       0.000000  
1 1 1 5  12 1  o 50.28000 0.5221000 50.38000 0.6820000 50.19000 0.7909000 0.1904000      1.044000  
1 1 1 5  12 2  o 148.4000 1.598000  149.5000 2.489000  147.3000 2.006000  2.190000       3.197000  
1 1 1 5  12 3  o 138.0000 1.329000  136.1000 1.854000  139.9000 1.905000  -3.792000      2.658000  
1 1 1 5  12 4  o 187.1000 1.678000  186.3000 2.185000  187.9000 2.548000  -1.635000      3.357000  
1 1 1 5  12 5  o 196.8000 1.771000  192.8000 2.264000  200.7000 2.723000  -7.850000      3.541000  
1 1 1 5  12 6  o 188.7000 2.025000  186.9000 2.533000  190.5000 3.161000  -3.603000      4.050000  
1 1 1 5  12 7  o 358.3000 3.661000  351.9000 4.119000  364.8000 6.054000  -12.89000      7.323000  
1 1 1 5  12 8  o 236.7000 2.034000  232.5000 2.438000  240.8000 3.257000  -8.231000      4.069000  
1 1 1 5  12 9  o 64.79000 0.6225000 64.21000 0.8142000 65.37000 0.9419000 -1.158000      1.245000  
1 1 1 5  12 10 o 232.1000 2.079000  232.3000 2.725000  232.0000 3.142000  0.3544000      4.159000  
1 1 1 5  12 11 o 336.9000 3.230000  336.8000 4.566000  337.0000 4.570000  -0.2562000     6.460000  
1 1 1 5  12 12 o 141.0000 1.176000  138.8000 1.639000  143.1000 1.687000  -4.273000      2.352000  
1 1 1 5  12 13 o 74.86000 0.6470000 73.36000 0.9004000 76.36000 0.9295000 -3.002000      1.294000  
1 1 1 5  12 14 o 367.4000 3.052000  362.3000 4.259000  372.6000 4.372000  -10.32000      6.104000  
1 1 1 5  12 15 o 93.27000 0.9137000 93.75000 1.297000  92.79000 1.287000  0.9566000      1.827000  
1 1 1 5  12 16 o 70.70000 0.6665000 70.27000 0.8652000 71.14000 1.014000  -0.8704000     1.333000  
1 1 1 5  12 17 o 83.84000 0.7150000 83.61000 1.008000  84.08000 1.015000  -0.4724000     1.430000  
1 1 1 5  12 18 o 93.81000 0.9666000 90.88000 1.547000  96.74000 1.159000  -5.860000      1.933000  
1 1 1 5  12 19 o 74.44000 0.6651000 74.22000 1.051000  74.67000 0.8148000 -0.4532000     1.330000  
1 1 1 5  12 20 o 97.72000 1.061000  93.17000 1.587000  102.3000 1.408000  -9.093000      2.122000  
1 1 1 5  12 21 o 44.12000 0.4644000 43.40000 0.7406000 44.85000 0.5603000 -1.446000      0.9287000 
1 1 1 5  12 22 f 5.710000 1.385000  6.730000 2.159000  4.689000 1.734000  2.041000       2.769000  
1 1 1 5  12 23 o 73.91000 0.6650000 73.71000 1.052000  74.12000 0.8132000 -0.4109000     1.330000  
1 1 1 5  12 24 o 110.3000 0.9579000 109.0000 1.503000  111.6000 1.188000  -2.542000      1.916000  
1 1 1 5  12 25 o 211.8000 2.158000  211.0000 3.517000  212.7000 2.501000  -1.736000      4.316000  
1 1 1 5  12 26 o 40.50000 0.7856000 ?        ?         40.50000 0.7856000 ?              ?         
1 1 1 5  12 27 o 120.9000 1.245000  119.6000 2.020000  122.2000 1.455000  -2.565000      2.489000  
1 1 1 5  12 28 o 49.79000 0.6597000 47.32000 1.010000  52.26000 0.8486000 -4.937000      1.319000  
1 1 1 5  12 29 o 140.0000 1.355000  138.5000 1.899000  141.5000 1.934000  -2.962000      2.711000  
1 1 1 5  12 30 o 58.30000 0.5990000 58.61000 0.9161000 57.99000 0.7720000 0.6148000      1.198000  
1 1 1 5  12 31 o 112.9000 1.161000  110.6000 1.873000  115.1000 1.372000  -4.541000      2.322000  
1 1 1 5  12 32 o 134.0000 1.371000  131.4000 2.211000  136.6000 1.622000  -5.240000      2.743000  
1 1 1 5  12 33 o 70.10000 0.7820000 69.63000 1.270000  70.57000 0.9122000 -0.9459000     1.564000  
1 1 1 5  12 34 o 88.69000 0.8927000 86.99000 1.242000  90.38000 1.282000  -3.393000      1.785000  
1 1 1 5  12 35 o 47.87000 0.5232000 48.14000 0.8320000 47.61000 0.6348000 0.5366000      1.046000  
1 1 1 5  12 36 o 18.65000 0.6846000 17.37000 1.132000  19.92000 0.7701000 -2.551000      1.369000  
1 1 1 5  12 37 o 21.21000 0.5993000 21.30000 0.9495000 21.13000 0.7315000 0.1687000      1.199000  
1 1 1 5  12 38 o 6.099000 1.494000  6.315000 2.237000  5.882000 1.982000  0.4329000      2.989000  
1 1 1 5  12 39 o 34.82000 0.4992000 34.78000 0.7667000 34.86000 0.6395000 -0.8498000E-01 0.9984000 
1 1 1 5  12 40 o 27.50000 0.5186000 26.70000 0.8274000 28.30000 0.6257000 -1.599000      1.037000  
1 1 1 5  12 41 o 9.167000 1.321000  9.471000 2.025000  8.863000 1.698000  0.6071000      2.642000  
1 1 1 5  12 42 o 37.28000 0.5949000 37.32000 0.9741000 37.25000 0.6833000 0.6876000E-01  1.190000  
1 1 1 5  12 43 o 15.87000 0.8051000 16.23000 1.242000  15.51000 1.025000  0.7133000      1.610000  
1 1 1 5  12 44 f 51.26000 0.6436000 51.64000 1.052000  50.88000 0.7418000 0.7564000      1.287000  
1 1 1 5  12 45 o 19.47000 0.6845000 19.79000 1.056000  19.15000 0.8707000 0.6343000      1.369000  
1 1 1 5  12 46 o 54.55000 0.5632000 54.33000 0.8828000 54.77000 0.6997000 -0.4410000     1.126000  
1 1 1 5  12 47 o 24.07000 0.6075000 23.90000 0.9395000 24.25000 0.7705000 -0.3474000     1.215000  
1 1 1 5  12 48 o 9.096000 1.490000  8.726000 2.302000  9.466000 1.892000  -0.7402000     2.980000  
1 1 1 5  12 49 o 8.169000 1.551000  10.61000 2.046000  5.729000 2.331000  4.882000       3.102000  
1 1 1 5  12 50 o 20.80000 0.7910000 21.15000 1.084000  20.46000 1.153000  0.6934000      1.582000  
1 1 1 5  12 51 o 18.22000 0.8309000 18.27000 1.250000  18.16000 1.095000  0.1119000      1.662000  
1 1 1 5  12 52 f 36.66000 0.6569000 36.82000 1.008000  36.50000 0.8421000 0.3241000      1.314000  
1 1 1 5  12 53 o 11.52000 3.402000  ?        ?         11.52000 3.402000  ?              ?         
1 1 1 5  12 54 o 14.31000 2.323000  15.47000 2.860000  13.14000 3.662000  2.332000       4.646000  
1 1 1 5  12 55 o 29.40000 1.639000  ?        ?         29.40000 1.639000  ?              ?         
1 1 1 5  12 56 o 17.63000 2.579000  ?        ?         17.63000 2.579000  ?              ?         
1 1 1 5  13 0  o 288.7000 3.903000  288.7000 3.903000  288.7000 3.903000  0.000000       0.000000  
1 1 1 5  13 1  o 355.2000 3.609000  355.3000 5.895000  355.0000 4.164000  0.3069000      7.217000  
1 1 1 5  13 2  o 338.6000 3.444000  338.8000 5.629000  338.5000 3.969000  0.3106000      6.887000  
1 1 1 5  13 3  o 189.7000 1.700000  187.4000 2.543000  192.1000 2.256000  -4.697000      3.399000  
1 1 1 5  13 4  o 98.16000 0.9577000 98.03000 1.355000  98.28000 1.354000  -0.2534000     1.915000  
1 1 1 5  13 5  o 237.6000 2.415000  237.1000 2.779000  238.0000 3.950000  -0.8585000     4.829000  
1 1 1 5  13 6  o 135.5000 1.459000  135.6000 1.847000  135.5000 2.259000  0.1573000      2.918000  
1 1 1 5  13 7  o 162.2000 1.454000  165.5000 1.949000  158.9000 2.157000  6.617000       2.907000  
1 1 1 5  13 8  o 101.1000 0.8837000 99.23000 1.060000  102.9000 1.415000  -3.714000      1.767000  
1 1 1 5  13 9  o 280.3000 2.510000  280.0000 3.285000  280.6000 3.796000  -0.5217000     5.020000  
1 1 1 5  13 10 o 116.8000 1.016000  114.7000 1.219000  118.9000 1.625000  -4.153000      2.031000  
1 1 1 5  13 11 o 135.4000 1.303000  135.1000 1.839000  135.6000 1.848000  -0.5106000     2.607000  
1 1 1 5  13 12 o 151.8000 1.553000  153.0000 2.551000  150.6000 1.774000  2.362000       3.107000  
1 1 1 5  13 13 o 151.7000 1.462000  146.9000 1.999000  156.6000 2.133000  -9.666000      2.923000  
1 1 1 5  13 14 o 283.0000 2.348000  284.8000 3.340000  281.2000 3.300000  3.627000       4.695000  
1 1 1 5  13 15 o 144.0000 1.295000  141.4000 1.928000  146.7000 1.730000  -5.288000      2.590000  
1 1 1 5  13 16 o 39.85000 0.7983000 ?        ?         39.85000 0.7983000 ?              ?         
1 1 1 5  13 17 o 110.5000 0.9283000 110.1000 1.307000  111.0000 1.318000  -0.9258000     1.857000  
1 1 1 5  13 18 o 111.6000 0.9369000 111.9000 1.328000  111.3000 1.322000  0.6950000      1.874000  
1 1 1 5  13 19 o 86.12000 0.7588000 86.30000 1.204000  85.93000 0.9242000 0.3697000      1.518000  
1 1 1 5  13 20 o 99.77000 0.8726000 100.6000 1.389000  98.97000 1.056000  1.590000       1.745000  
1 1 1 5  13 21 o 125.8000 1.089000  126.2000 1.727000  125.4000 1.328000  0.8005000      2.179000  
1 1 1 5  13 22 o 118.3000 1.025000  118.1000 1.620000  118.6000 1.256000  -0.5402000     2.050000  
1 1 1 5  13 23 o 135.8000 1.174000  136.2000 1.861000  135.4000 1.431000  0.7119000      2.347000  
1 1 1 5  13 24 o 176.4000 1.798000  175.6000 2.929000  177.3000 2.086000  -1.709000      3.596000  
1 1 1 5  13 25 o 100.0000 1.206000  ?        ?         100.0000 1.206000  ?              ?         
1 1 1 5  13 26 o 121.4000 1.250000  120.6000 2.038000  122.2000 1.449000  -1.601000      2.501000  
1 1 1 5  13 27 o 24.04000 0.7045000 22.61000 1.235000  25.48000 0.6786000 -2.868000      1.409000  
1 1 1 5  13 28 o 37.36000 0.5908000 36.66000 0.9664000 38.05000 0.6798000 -1.398000      1.182000  
1 1 1 5  13 29 o 119.0000 1.160000  116.4000 1.608000  121.6000 1.672000  -5.196000      2.319000  
1 1 1 5  13 30 o 157.4000 1.421000  156.6000 2.141000  158.2000 1.868000  -1.559000      2.841000  
1 1 1 5  13 31 o 118.1000 1.077000  117.8000 1.628000  118.4000 1.411000  -0.6598000     2.154000  
1 1 1 5  13 32 o 64.83000 0.6490000 64.64000 0.9869000 65.03000 0.8430000 -0.3946000     1.298000  
1 1 1 5  13 33 o 58.41000 0.6703000 57.52000 1.127000  59.30000 0.7261000 -1.775000      1.341000  
1 1 1 5  13 34 o 105.2000 1.097000  104.3000 1.782000  106.0000 1.280000  -1.705000      2.194000  
1 1 1 5  13 35 o 48.20000 0.5411000 48.08000 0.8131000 48.33000 0.7143000 -0.2501000     1.082000  
1 1 1 5  13 36 o 62.78000 0.5950000 62.29000 0.9377000 63.28000 0.7327000 -0.9913000     1.190000  
1 1 1 5  13 37 f 40.01000 0.4831000 39.64000 0.7662000 40.39000 0.5886000 -0.7459000     0.9661000 
1 1 1 5  13 38 o 42.99000 0.4902000 43.45000 0.7761000 42.54000 0.5992000 0.9145000      0.9805000 
1 1 1 5  13 39 o 52.74000 0.5385000 52.92000 0.8511000 52.56000 0.6599000 0.3634000      1.077000  
1 1 1 5  13 40 o 51.03000 0.5320000 50.75000 0.8389000 51.31000 0.6545000 -0.5603000     1.064000  
1 1 1 5  13 41 o 14.82000 0.9676000 15.53000 1.544000  14.11000 1.167000  1.420000       1.935000  
1 1 1 5  13 42 o 34.48000 0.5012000 34.53000 0.7924000 34.42000 0.6139000 0.1096000      1.002000  
1 1 1 5  13 43 o 82.96000 0.8981000 83.59000 1.477000  82.34000 1.023000  1.247000       1.796000  
1 1 1 5  13 44 o 6.160000 1.557000  5.729000 2.291000  6.590000 2.109000  -0.8609000     3.114000  
1 1 1 5  13 45 o 41.51000 0.5155000 41.27000 0.8085000 41.76000 0.6396000 -0.4862000     1.031000  
1 1 1 5  13 46 o 42.25000 0.5213000 43.22000 0.8179000 41.29000 0.6466000 1.927000       1.043000  
1 1 1 5  13 47 o 14.61000 0.9349000 14.55000 1.452000  14.67000 1.179000  -0.1201000     1.870000  
1 1 1 5  13 48 o 18.18000 0.7773000 18.31000 1.199000  18.05000 0.9890000 0.2636000      1.555000  
1 1 1 5  13 49 o 30.31000 0.5644000 30.93000 0.8681000 29.69000 0.7216000 1.235000       1.129000  
1 1 1 5  13 50 o 21.39000 0.7605000 21.91000 1.067000  20.86000 1.084000  1.049000       1.521000  
1 1 1 5  13 51 o 53.20000 0.7777000 52.31000 1.075000  54.09000 1.124000  -1.790000      1.555000  
1 1 1 5  13 52 o 9.786000 2.113000  9.643000 3.216000  9.928000 2.741000  -0.2842000     4.225000  
1 1 1 5  13 53 o 32.34000 1.116000  33.07000 1.521000  31.62000 1.633000  1.446000       2.231000  
1 1 1 5  14 0  o 6.270000 2.755000  6.270000 2.755000  6.270000 2.755000  0.000000       0.000000  
1 1 1 5  14 1  o 240.7000 2.445000  239.8000 3.984000  241.6000 2.835000  -1.820000      4.890000  
1 1 1 5  14 2  o 138.2000 1.243000  136.8000 1.864000  139.7000 1.647000  -2.915000      2.487000  
1 1 1 5  14 3  o 54.30000 0.5424000 54.10000 0.8237000 54.50000 0.7060000 -0.3926000     1.085000  
1 1 1 5  14 4  o 185.5000 1.989000  184.6000 3.071000  186.4000 2.529000  -1.793000      3.978000  
1 1 1 5  14 5  o 227.0000 2.668000  218.7000 3.636000  235.3000 3.904000  -16.61000      5.335000  
1 1 1 5  14 6  o 129.8000 1.170000  130.0000 1.536000  129.5000 1.766000  0.4459000      2.341000  
1 1 1 5  14 7  o 107.2000 0.9303000 107.4000 1.143000  107.1000 1.468000  0.3388000      1.861000  
1 1 1 5  14 8  o 187.1000 1.608000  184.9000 1.943000  189.2000 2.564000  -4.215000      3.217000  
1 1 1 5  14 9  o 147.1000 1.269000  146.0000 1.541000  148.2000 2.016000  -2.145000      2.537000  
1 1 1 5  14 10 o 178.4000 1.921000  175.6000 2.382000  181.2000 3.013000  -5.557000      3.842000  
1 1 1 5  14 11 o 233.2000 2.379000  231.4000 2.715000  235.0000 3.908000  -3.615000      4.758000  
1 1 1 5  14 12 o 105.2000 1.133000  109.1000 1.496000  101.2000 1.701000  7.898000       2.265000  
1 1 1 5  14 13 o 97.41000 0.8228000 98.41000 1.175000  96.40000 1.153000  2.009000       1.646000  
1 1 1 5  14 14 o 107.0000 0.8988000 107.3000 1.274000  106.7000 1.268000  0.6218000      1.798000  
1 1 1 5  14 15 o 197.4000 1.640000  196.6000 2.311000  198.2000 2.328000  -1.584000      3.280000  
1 1 1 5  14 16 o 130.7000 1.182000  128.8000 1.524000  132.6000 1.808000  -3.838000      2.365000  
1 1 1 5  14 17 o 92.31000 0.7826000 93.03000 1.114000  91.60000 1.100000  1.426000       1.565000  
1 1 1 5  14 18 o 155.7000 1.296000  155.4000 1.829000  156.1000 1.837000  -0.6978000     2.592000  
1 1 1 5  14 19 o 56.45000 0.6359000 54.48000 1.026000  58.43000 0.7514000 -3.948000      1.272000  
1 1 1 5  14 20 o 47.13000 0.5083000 46.34000 0.7665000 47.91000 0.6676000 -1.564000      1.017000  
1 1 1 5  14 21 o 120.2000 1.043000  120.0000 1.649000  120.3000 1.277000  -0.3842000     2.085000  
1 1 1 5  14 22 o 191.4000 1.649000  192.8000 2.624000  190.0000 1.998000  2.861000       3.298000  
1 1 1 5  14 23 o 101.9000 1.060000  102.0000 1.735000  101.7000 1.216000  0.2803000      2.119000  
1 1 1 5  14 24 o 90.52000 0.8057000 90.00000 1.274000  91.04000 0.9869000 -1.033000      1.611000  
1 1 1 5  14 25 o 85.60000 0.9036000 84.99000 1.476000  86.21000 1.042000  -1.218000      1.807000  
1 1 1 5  14 26 o 22.77000 0.7011000 ?        ?         22.77000 0.7011000 ?              ?         
1 1 1 5  14 27 o 108.3000 1.078000  105.7000 1.802000  110.9000 1.186000  -5.150000      2.157000  
1 1 1 5  14 28 o 101.1000 0.8867000 100.0000 1.394000  102.2000 1.096000  -2.181000      1.773000  
1 1 1 5  14 29 o 125.9000 1.093000  125.1000 1.722000  126.7000 1.345000  -1.623000      2.186000  
1 1 1 5  14 30 o 79.82000 1.000000  75.31000 1.342000  84.33000 1.484000  -9.024000      2.000000  
1 1 1 5  14 31 o 91.73000 0.8569000 90.69000 1.285000  92.76000 1.134000  -2.073000      1.714000  
1 1 1 5  14 32 o 79.91000 0.9112000 78.82000 1.401000  81.00000 1.166000  -2.180000      1.822000  
1 1 1 5  14 33 o 58.01000 0.5964000 58.80000 0.9186000 57.22000 0.7609000 1.580000       1.193000  
1 1 1 5  14 34 o 79.61000 0.8452000 78.52000 1.373000  80.71000 0.9868000 -2.197000      1.690000  
1 1 1 5  14 35 o 21.59000 0.6418000 21.37000 1.101000  21.80000 0.6596000 -0.4298000     1.284000  
1 1 1 5  14 36 o 30.23000 0.5666000 30.27000 0.9083000 30.20000 0.6775000 0.6586000E-01  1.133000  
1 1 1 5  14 37 o 78.84000 0.7480000 78.56000 1.127000  79.11000 0.9841000 -0.5552000     1.496000  
1 1 1 5  14 38 o 25.22000 0.5369000 25.09000 0.8586000 25.34000 0.6449000 -0.2532000     1.074000  
1 1 1 5  14 39 o 82.82000 0.7479000 82.28000 1.179000  83.36000 0.9209000 -1.080000      1.496000  
1 1 1 5  14 40 o 45.60000 0.6138000 45.42000 1.007000  45.78000 0.7021000 -0.3568000     1.228000  
1 1 1 5  14 41 o 39.73000 0.4989000 40.00000 0.7909000 39.46000 0.6083000 0.5409000      0.9977000 
1 1 1 5  14 42 o 39.80000 0.6054000 41.04000 0.9962000 38.56000 0.6882000 2.475000       1.211000  
1 1 1 5  14 43 f 56.07000 0.5894000 55.45000 0.8930000 56.69000 0.7695000 -1.241000      1.179000  
1 1 1 5  14 44 o 39.19000 0.5035000 39.64000 0.7906000 38.74000 0.6238000 0.8955000      1.007000  
1 1 1 5  14 45 o 3.968000 1.300000  4.337000 1.980000  3.598000 1.686000  0.7392000      2.600000  
1 1 1 5  14 46 o 25.43000 0.5882000 25.37000 0.9154000 25.48000 0.7387000 -0.1034000     1.176000  
1 1 1 5  14 47 o 20.67000 0.7065000 20.28000 1.106000  21.05000 0.8796000 -0.7664000     1.413000  
1 1 1 5  14 48 o 22.89000 0.6440000 23.54000 0.9857000 22.23000 0.8292000 1.315000       1.288000  
1 1 1 5  14 49 o 34.70000 0.6823000 33.98000 0.8649000 35.42000 1.056000  -1.444000      1.365000  
1 1 1 5  14 50 o 23.86000 0.8854000 23.23000 1.222000  24.49000 1.282000  -1.260000      1.771000  
1 1 1 5  14 51 o 11.09000 1.781000  10.14000 2.578000  12.04000 2.458000  -1.896000      3.562000  
1 1 1 5  14 52 o 24.30000 1.246000  23.98000 1.734000  24.61000 1.790000  -0.6323000     2.492000  
1 1 1 5  15 0  o 37.18000 0.8141000 37.18000 0.8141000 37.18000 0.8141000 0.000000       0.000000  
1 1 1 5  15 1  o 180.6000 1.942000  180.1000 2.447000  181.1000 3.016000  -0.9664000     3.884000  
1 1 1 5  15 2  o 36.77000 0.6167000 37.38000 0.8613000 36.16000 0.8830000 1.212000       1.233000  
1 1 1 5  15 3  o 167.3000 1.607000  167.1000 2.273000  167.4000 2.274000  -0.3227000     3.215000  
1 1 1 5  15 4  f 145.7000 1.311000  145.8000 1.718000  145.6000 1.981000  0.1501000      2.622000  
1 1 1 5  15 5  o 125.7000 1.050000  126.0000 1.489000  125.5000 1.482000  0.4784000      2.100000  
1 1 1 5  15 6  o 52.04000 0.4827000 52.37000 0.6941000 51.71000 0.6711000 0.6613000      0.9654000 
1 1 1 5  15 7  o 120.4000 1.239000  121.8000 2.039000  119.1000 1.408000  2.743000       2.478000  
1 1 1 5  15 8  o 179.3000 1.823000  179.9000 2.115000  178.7000 2.970000  1.232000       3.647000  
1 1 1 5  15 9  o 75.97000 0.7582000 76.24000 1.081000  75.71000 1.063000  0.5263000      1.516000  
1 1 1 5  15 10 o 49.04000 0.5490000 53.49000 0.8328000 44.60000 0.7157000 8.893000       1.098000  
1 1 1 5  15 11 o 97.24000 0.8214000 96.23000 1.150000  98.25000 1.174000  -2.025000      1.643000  
1 1 1 5  15 12 o 141.3000 1.177000  141.5000 1.667000  141.0000 1.663000  0.4528000      2.354000  
1 1 1 5  15 13 o 108.3000 0.9100000 110.1000 1.307000  106.5000 1.267000  3.586000       1.820000  
1 1 1 5  15 14 o 140.2000 1.169000  141.3000 1.666000  139.0000 1.640000  2.300000       2.338000  
1 1 1 5  15 15 o 117.8000 0.9865000 117.7000 1.393000  117.9000 1.397000  -0.2252000     1.973000  
1 1 1 5  15 16 o 47.16000 0.5690000 49.11000 0.7624000 45.21000 0.8449000 3.902000       1.138000  
1 1 1 5  15 17 o 67.68000 0.5930000 67.21000 0.8344000 68.16000 0.8427000 -0.9554000     1.186000  
1 1 1 5  15 18 o 58.64000 0.6719000 55.98000 1.008000  61.31000 0.8890000 -5.339000      1.344000  
1 1 1 5  15 19 o 99.08000 0.8666000 99.45000 1.377000  98.72000 1.053000  0.7262000      1.733000  
1 1 1 5  15 20 o 83.40000 0.7422000 83.79000 1.182000  83.02000 0.8977000 0.7757000      1.484000  
1 1 1 5  15 21 o 106.2000 0.9287000 106.9000 1.478000  105.4000 1.124000  1.478000       1.857000  
1 1 1 5  15 22 o 91.98000 1.106000  ?        ?         91.98000 1.106000  ?              ?         
1 1 1 5  15 23 o 92.49000 0.8189000 92.93000 1.303000  92.05000 0.9922000 0.8723000      1.638000  
1 1 1 5  15 24 o 111.4000 1.155000  112.5000 1.904000  110.3000 1.309000  2.227000       2.310000  
1 1 1 5  15 25 o 28.25000 0.7544000 ?        ?         28.25000 0.7544000 ?              ?         
1 1 1 5  15 26 o 100.4000 0.8828000 100.4000 1.401000  100.3000 1.075000  0.1689000      1.766000  
1 1 1 5  15 27 o 41.96000 0.4939000 40.95000 0.7977000 42.96000 0.5827000 -2.012000      0.9878000 
1 1 1 5  15 28 o 86.70000 0.7722000 86.17000 1.220000  87.23000 0.9472000 -1.054000      1.544000  
1 1 1 5  15 29 o 143.2000 1.239000  142.8000 1.957000  143.7000 1.521000  -0.9400000     2.479000  
1 1 1 5  15 30 o 62.30000 0.7175000 62.75000 1.185000  61.86000 0.8095000 0.8946000      1.435000  
1 1 1 5  15 31 o 83.59000 0.7537000 83.10000 1.190000  84.09000 0.9249000 -0.9916000     1.507000  
1 1 1 5  15 32 o 79.01000 0.7495000 78.47000 1.129000  79.55000 0.9866000 -1.072000      1.499000  
1 1 1 5  15 33 o 53.89000 0.5650000 53.50000 0.8534000 54.28000 0.7406000 -0.7765000     1.130000  
1 1 1 5  15 34 o 28.50000 0.5000000 28.04000 0.7917000 28.95000 0.6111000 -0.9139000     1.000000  
1 1 1 5  15 35 o 17.06000 0.6795000 18.25000 1.030000  15.87000 0.8860000 2.378000       1.359000  
1 1 1 5  15 36 o 59.46000 0.6717000 59.31000 1.099000  59.60000 0.7731000 -0.2996000     1.343000  
1 1 1 5  15 37 o 13.32000 1.001000  12.94000 1.729000  13.69000 1.009000  -0.7440000     2.002000  
1 1 1 5  15 38 o 18.23000 0.7975000 18.10000 1.291000  18.37000 0.9370000 -0.2673000     1.595000  
1 1 1 5  15 39 o 56.92000 0.7110000 56.76000 1.098000  57.08000 0.9038000 -0.3133000     1.422000  
1 1 1 5  15 40 o 64.46000 0.6145000 64.09000 0.9698000 64.83000 0.7549000 -0.7432000     1.229000  
1 1 1 5  15 41 o 44.87000 0.6210000 44.71000 1.018000  45.02000 0.7114000 -0.3025000     1.242000  
1 1 1 5  15 42 o 53.99000 0.5587000 54.31000 0.8837000 53.68000 0.6838000 0.6310000      1.117000  
1 1 1 5  15 43 o 59.10000 0.5871000 58.80000 0.9244000 59.41000 0.7239000 -0.6087000     1.174000  
1 1 1 5  15 44 o 31.43000 0.5272000 30.85000 0.8354000 32.02000 0.6433000 -1.173000      1.054000  
1 1 1 5  15 45 o 15.59000 0.9305000 15.21000 1.391000  15.96000 1.236000  -0.7497000     1.861000  
1 1 1 5  15 46 o 37.51000 0.5677000 37.32000 0.8329000 37.71000 0.7716000 -0.3908000     1.135000  
1 1 1 5  15 47 o 41.07000 0.5905000 41.11000 0.8387000 41.04000 0.8314000 0.7390000E-01  1.181000  
1 1 1 5  15 48 o 21.53000 0.9300000 21.26000 1.282000  21.80000 1.348000  -0.5436000     1.860000  
1 1 1 5  15 49 o 15.48000 1.269000  15.08000 1.752000  15.88000 1.836000  -0.7976000     2.537000  
1 1 1 5  15 50 o 7.980000 1.935000  8.311000 2.673000  7.649000 2.798000  0.6613000      3.870000  
1 1 1 5  15 51 o 14.01000 1.995000  12.29000 2.972000  15.74000 2.662000  -3.445000      3.989000  
1 1 1 5  16 0  o 14.03000 1.033000  14.03000 1.033000  14.03000 1.033000  0.000000       0.000000  
1 1 1 5  16 1  o 67.07000 0.7561000 66.55000 0.9512000 67.58000 1.176000  -1.031000      1.512000  
1 1 1 5  16 2  o 27.12000 0.5124000 28.35000 0.6527000 25.88000 0.7902000 2.469000       1.025000  
1 1 1 5  16 3  o 138.9000 1.497000  138.4000 1.887000  139.3000 2.325000  -0.9028000     2.994000  
1 1 1 5  16 4  o 73.36000 0.6847000 74.47000 1.049000  72.25000 0.8805000 2.218000       1.369000  
1 1 1 5  16 5  o 44.55000 0.6073000 43.71000 0.8472000 45.40000 0.8705000 -1.688000      1.215000  
1 1 1 5  16 6  o 22.63000 0.5697000 23.11000 0.8226000 22.15000 0.7883000 0.9612000      1.139000  
1 1 1 5  16 7  o 74.62000 0.8252000 69.67000 1.223000  79.56000 1.108000  -9.889000      1.650000  
1 1 1 5  16 8  o 107.0000 1.040000  107.9000 1.485000  106.2000 1.455000  1.720000       2.079000  
1 1 1 5  16 9  o 213.1000 1.769000  211.9000 2.487000  214.2000 2.517000  -2.329000      3.538000  
1 1 1 5  16 10 o 42.51000 0.8620000 ?        ?         42.51000 0.8620000 ?              ?         
1 1 1 5  16 11 o 181.9000 1.632000  180.6000 2.452000  183.2000 2.154000  -2.583000      3.263000  
1 1 1 5  16 12 o 18.39000 0.5180000 19.20000 0.7131000 17.58000 0.7516000 1.619000       1.036000  
1 1 1 5  16 13 o 121.1000 1.014000  122.4000 1.447000  119.9000 1.420000  2.466000       2.028000  
1 1 1 5  16 14 o 79.97000 0.8451000 82.40000 1.402000  77.53000 0.9437000 4.875000       1.690000  
1 1 1 5  16 15 o 153.8000 1.281000  152.3000 1.794000  155.4000 1.830000  -3.038000      2.562000  
1 1 1 5  16 16 o 48.92000 0.4704000 47.04000 0.6541000 50.80000 0.6763000 -3.762000      0.9409000 
1 1 1 5  16 17 o 51.83000 0.4874000 51.76000 0.6913000 51.89000 0.6872000 -0.1270000     0.9748000 
1 1 1 5  16 18 o 59.15000 0.5363000 58.91000 0.7574000 59.40000 0.7594000 -0.4914000     1.073000  
1 1 1 5  16 19 o 25.03000 0.5204000 24.98000 0.8942000 25.07000 0.5324000 -0.9161000E-01 1.041000  
1 1 1 5  16 20 f 98.57000 1.012000  93.38000 1.605000  103.8000 1.235000  -10.37000      2.025000  
1 1 1 5  16 21 o 49.57000 0.6102000 49.05000 1.022000  50.10000 0.6665000 -1.050000      1.220000  
1 1 1 5  16 22 o 110.1000 0.9630000 111.6000 1.540000  108.7000 1.156000  2.933000       1.926000  
1 1 1 5  16 23 o 129.1000 1.332000  130.6000 2.197000  127.6000 1.508000  2.991000       2.665000  
1 1 1 5  16 24 o 39.82000 0.5725000 38.32000 0.9751000 41.31000 0.6002000 -2.985000      1.145000  
1 1 1 5  16 25 o 85.43000 0.7609000 85.53000 1.209000  85.33000 0.9238000 0.1911000      1.522000  
1 1 1 5  16 26 o 63.26000 0.5970000 63.68000 0.9572000 62.85000 0.7137000 0.8366000      1.194000  
1 1 1 5  16 27 o 34.05000 0.4896000 33.66000 0.8150000 34.44000 0.5429000 -0.7846000     0.9792000 
1 1 1 5  16 28 o 83.96000 0.7538000 83.66000 1.194000  84.25000 0.9198000 -0.5883000     1.508000  
1 1 1 5  16 29 o 139.0000 1.204000  138.5000 1.902000  139.6000 1.478000  -1.130000      2.409000  
1 1 1 5  16 30 o 84.39000 0.7594000 84.66000 1.208000  84.13000 0.9201000 0.5252000      1.519000  
1 1 1 5  16 31 o 110.7000 0.9675000 110.1000 1.527000  111.3000 1.189000  -1.185000      1.935000  
1 1 1 5  16 32 f 54.65000 0.5392000 54.13000 0.8568000 55.17000 0.6549000 -1.043000      1.078000  
1 1 1 5  16 33 o 52.45000 0.5250000 51.68000 0.8323000 53.22000 0.6401000 -1.536000      1.050000  
1 1 1 5  16 34 o 50.54000 0.5431000 50.16000 0.8207000 50.93000 0.7116000 -0.7692000     1.086000  
1 1 1 5  16 35 o 32.55000 0.5041000 31.63000 0.7667000 33.47000 0.6545000 -1.850000      1.008000  
1 1 1 5  16 36 o 30.23000 0.4868000 29.88000 0.7913000 30.58000 0.5671000 -0.6945000     0.9735000 
1 1 1 5  16 37 o 52.10000 0.5584000 51.43000 0.8512000 52.76000 0.7229000 -1.324000      1.117000  
1 1 1 5  16 38 o 43.80000 0.7635000 43.89000 1.336000  43.70000 0.7400000 0.1839000      1.527000  
1 1 1 5  16 39 o 33.91000 0.5543000 33.87000 0.9399000 33.95000 0.5877000 -0.7325000E-01 1.109000  
1 1 1 5  16 40 o 33.38000 0.7744000 33.60000 1.331000  33.16000 0.7915000 0.4347000      1.549000  
1 1 1 5  16 41 o 62.33000 0.6348000 62.20000 0.9562000 62.46000 0.8353000 -0.2665000     1.270000  
1 1 1 5  16 42 f 58.07000 0.5795000 57.90000 0.9152000 58.24000 0.7113000 -0.3450000     1.159000  
1 1 1 5  16 43 o 18.91000 0.7280000 18.58000 1.158000  19.24000 0.8821000 -0.6597000     1.456000  
1 1 1 5  16 44 o 56.04000 0.6063000 55.37000 0.9004000 56.71000 0.8122000 -1.340000      1.213000  
1 1 1 5  16 45 o 59.15000 0.6327000 59.25000 0.9450000 59.06000 0.8417000 0.1905000      1.265000  
1 1 1 5  16 46 o 6.663000 1.833000  6.108000 2.484000  7.218000 2.696000  -1.110000      3.666000  
1 1 1 5  16 47 o 21.68000 0.9029000 21.30000 1.244000  22.07000 1.309000  -0.7676000     1.806000  
1 1 1 5  16 48 o 17.64000 1.081000  18.49000 1.392000  16.80000 1.655000  1.685000       2.163000  
1 1 1 5  16 49 o 12.54000 1.568000  10.55000 2.457000  14.53000 1.950000  -3.981000      3.137000  
1 1 1 5  16 50 o 22.87000 1.321000  23.41000 1.738000  22.33000 1.990000  1.074000       2.642000  
1 1 1 5  17 0  o 44.04000 0.8652000 44.04000 0.8652000 44.04000 0.8652000 0.000000       0.000000  
1 1 1 5  17 1  o 167.6000 1.973000  173.4000 2.887000  161.7000 2.690000  11.66000       3.946000  
1 1 1 5  17 2  o 25.03000 0.7567000 25.03000 0.7567000 ?        ?         ?              ?         
1 1 1 5  17 3  o 124.0000 1.333000  127.7000 1.742000  120.3000 2.019000  7.357000       2.667000  
1 1 1 5  17 4  o 179.3000 1.492000  179.5000 2.114000  179.2000 2.107000  0.3334000      2.984000  
1 1 1 5  17 5  o 88.63000 0.8657000 88.35000 1.223000  88.91000 1.226000  -0.5555000     1.731000  
1 1 1 5  17 6  o 90.43000 0.7665000 91.10000 1.093000  89.76000 1.074000  1.348000       1.533000  
1 1 1 5  17 7  o 141.4000 1.276000  141.0000 1.667000  141.8000 1.932000  -0.8225000     2.551000  
1 1 1 5  17 8  o 162.2000 1.350000  161.7000 1.904000  162.7000 1.915000  -1.000000      2.700000  
1 1 1 5  17 9  o 154.2000 1.285000  152.2000 1.794000  156.1000 1.840000  -3.864000      2.570000  
1 1 1 5  17 10 o 141.0000 1.270000  139.6000 1.905000  142.5000 1.681000  -2.909000      2.540000  
1 1 1 5  17 11 f 212.9000 1.824000  212.4000 2.879000  213.4000 2.240000  -1.018000      3.648000  
1 1 1 5  17 12 o 138.3000 1.245000  135.5000 1.851000  141.0000 1.664000  -5.570000      2.489000  
1 1 1 5  17 13 f 163.0000 1.664000  162.6000 2.714000  163.5000 1.925000  -0.9373000     3.327000  
1 1 1 5  17 14 o 105.0000 0.9541000 104.3000 1.434000  105.6000 1.258000  -1.292000      1.908000  
1 1 1 5  17 15 o 8.689000 1.070000  9.398000 1.439000  7.981000 1.583000  1.417000       2.140000  
1 1 1 5  17 16 o 76.05000 0.6588000 76.69000 0.9386000 75.42000 0.9247000 1.268000       1.318000  
1 1 1 5  17 17 o 150.0000 1.253000  149.0000 1.760000  151.0000 1.783000  -2.010000      2.505000  
1 1 1 5  17 18 o 68.03000 0.7457000 66.28000 1.209000  69.78000 0.8733000 -3.506000      1.491000  
1 1 1 5  17 19 o 36.27000 0.5171000 36.70000 0.7934000 35.84000 0.6632000 0.8677000      1.034000  
1 1 1 5  17 20 o 125.4000 1.288000  125.3000 2.105000  125.4000 1.484000  -0.1262000     2.575000  
1 1 1 5  17 21 o 126.6000 1.097000  126.8000 1.739000  126.4000 1.337000  0.4087000      2.194000  
1 1 1 5  17 22 o 75.14000 0.8043000 76.14000 1.334000  74.13000 0.8993000 2.007000       1.609000  
1 1 1 5  17 23 o 108.3000 1.120000  108.8000 1.841000  107.7000 1.278000  1.141000       2.241000  
1 1 1 5  17 24 o 34.71000 0.4703000 33.65000 0.7835000 35.78000 0.5203000 -2.124000      0.9405000 
1 1 1 5  17 25 o 54.14000 0.6363000 55.31000 1.070000  52.97000 0.6891000 2.337000       1.273000  
1 1 1 5  17 26 o 50.08000 0.6286000 49.26000 1.042000  50.90000 0.7029000 -1.635000      1.257000  
1 1 1 5  17 27 o 51.61000 0.5402000 50.70000 0.8697000 52.52000 0.6411000 -1.820000      1.080000  
1 1 1 5  17 28 o 57.27000 0.6582000 58.24000 1.134000  56.31000 0.6686000 1.933000       1.316000  
1 1 1 5  17 29 o 48.10000 0.5127000 47.40000 0.8267000 48.80000 0.6066000 -1.399000      1.025000  
1 1 1 5  17 30 o 49.70000 0.5122000 48.91000 0.8218000 50.49000 0.6115000 -1.576000      1.024000  
1 1 1 5  17 31 f 19.54000 0.6007000 19.46000 1.025000  19.63000 0.6269000 -0.1656000     1.201000  
1 1 1 5  17 32 f 48.54000 0.5009000 48.74000 0.8056000 48.34000 0.5955000 0.3996000      1.002000  
1 1 1 5  17 33 o 81.55000 0.7309000 81.28000 1.158000  81.82000 0.8922000 -0.5394000     1.462000  
1 1 1 5  17 34 o 44.96000 0.4893000 44.30000 0.7860000 45.62000 0.5828000 -1.323000      0.9786000 
1 1 1 5  17 35 o 50.50000 0.5188000 50.31000 0.8307000 50.69000 0.6217000 -0.3722000     1.038000  
1 1 1 5  17 36 o 33.48000 0.5481000 33.08000 0.8134000 33.87000 0.7349000 -0.7857000     1.096000  
1 1 1 5  17 37 o 30.03000 0.6304000 30.64000 0.9920000 29.43000 0.7781000 1.208000       1.261000  
1 1 1 5  17 38 o 31.75000 0.5232000 31.66000 0.7961000 31.85000 0.6790000 -0.1937000     1.046000  
1 1 1 5  17 39 o 31.22000 0.6163000 30.20000 1.019000  32.25000 0.6933000 -2.053000      1.233000  
1 1 1 5  17 40 o 61.71000 0.6991000 61.37000 1.143000  62.06000 0.8048000 -0.6889000     1.398000  
1 1 1 5  17 41 o 26.76000 0.6265000 26.05000 1.053000  27.46000 0.6789000 -1.404000      1.253000  
1 1 1 5  17 42 o 29.82000 0.5885000 29.69000 0.9927000 29.95000 0.6324000 -0.2632000     1.177000  
1 1 1 5  17 43 o 32.35000 0.6805000 32.26000 1.001000  32.44000 0.9218000 -0.1787000     1.361000  
1 1 1 5  17 44 o 12.67000 1.438000  12.49000 1.824000  12.85000 2.222000  -0.3603000     2.875000  
1 1 1 5  17 45 o 53.73000 0.7719000 53.21000 1.072000  54.26000 1.111000  -1.053000      1.544000  
1 1 1 5  17 46 o 24.45000 0.8529000 23.50000 1.191000  25.40000 1.221000  -1.897000      1.706000  
1 1 1 5  17 47 o 25.50000 0.8279000 25.34000 1.134000  25.66000 1.207000  -0.3175000     1.656000  
1 1 1 5  17 48 o 25.48000 0.8473000 24.79000 1.176000  26.17000 1.220000  -1.377000      1.695000  
1 1 1 5  17 49 o 11.16000 2.219000  12.63000 2.971000  9.685000 3.297000  2.947000       4.438000  
1 1 1 5  18 0  o 36.93000 1.118000  36.93000 1.118000  36.93000 1.118000  0.000000       0.000000  
1 1 1 5  18 1  o 42.58000 0.5504000 43.83000 0.6965000 41.33000 0.8525000 2.497000       1.101000  
1 1 1 5  18 2  o 11.35000 0.9030000 9.569000 1.492000  13.13000 1.018000  -3.558000      1.806000  
1 1 1 5  18 3  f 120.4000 1.234000  120.8000 1.433000  120.0000 2.010000  0.8008000      2.468000  
1 1 1 5  18 4  o 21.50000 0.5317000 21.25000 0.8447000 21.75000 0.6460000 -0.5027000     1.063000  
1 1 1 5  18 5  o 144.7000 1.207000  145.4000 1.715000  144.0000 1.698000  1.339000       2.414000  
1 1 1 5  18 6  o 98.52000 0.8315000 99.61000 1.190000  97.44000 1.162000  2.170000       1.663000  
1 1 1 5  18 7  o 133.5000 1.206000  133.4000 1.579000  133.6000 1.823000  -0.1772000     2.412000  
1 1 1 5  18 8  o 146.1000 1.323000  142.3000 1.684000  149.9000 2.041000  -7.503000      2.646000  
1 1 1 5  18 9  o 60.27000 0.7045000 59.20000 0.8895000 61.33000 1.093000  -2.127000      1.409000  
1 1 1 5  18 10 o 97.61000 0.9520000 97.67000 1.347000  97.55000 1.346000  0.1231000      1.904000  
1 1 1 5  18 11 o 110.5000 1.001000  109.0000 1.497000  111.9000 1.330000  -2.927000      2.002000  
1 1 1 5  18 12 o 61.52000 0.5697000 61.45000 0.9002000 61.59000 0.6987000 -0.1403000     1.139000  
1 1 1 5  18 13 o 150.5000 1.291000  148.3000 2.020000  152.6000 1.609000  -4.375000      2.582000  
1 1 1 5  18 14 o 103.6000 0.9059000 103.8000 1.435000  103.3000 1.106000  0.5112000      1.812000  
1 1 1 5  18 15 o 86.58000 0.9036000 83.36000 1.446000  89.79000 1.083000  -6.426000      1.807000  
1 1 1 5  18 16 o 36.13000 0.5742000 36.43000 0.8513000 35.83000 0.7707000 0.6014000      1.148000  
1 1 1 5  18 17 o 47.24000 0.5065000 47.70000 0.7691000 46.79000 0.6591000 0.9127000      1.013000  
1 1 1 5  18 18 o 75.36000 0.8400000 75.46000 1.304000  75.25000 1.059000  0.2188000      1.680000  
1 1 1 5  18 19 o 54.35000 0.6233000 54.47000 1.036000  54.23000 0.6936000 0.2349000      1.247000  
1 1 1 5  18 20 o 71.58000 0.6505000 72.04000 1.040000  71.11000 0.7812000 0.9280000      1.301000  
1 1 1 5  18 21 o 122.4000 1.256000  121.5000 2.044000  123.3000 1.459000  -1.785000      2.511000  
1 1 1 5  18 22 o 142.4000 1.288000  143.4000 1.962000  141.5000 1.669000  1.871000       2.576000  
1 1 1 5  18 23 o 84.28000 0.7516000 85.72000 1.206000  82.85000 0.8967000 2.865000       1.503000  
1 1 1 5  18 24 o 31.60000 0.4748000 30.70000 0.8118000 32.50000 0.4926000 -1.803000      0.9496000 
1 1 1 5  18 25 o 41.36000 0.4823000 41.72000 0.8015000 41.01000 0.5365000 0.7030000      0.9645000 
1 1 1 5  18 26 o 60.07000 0.6701000 59.35000 1.146000  60.78000 0.6948000 -1.429000      1.340000  
1 1 1 5  18 27 o 85.75000 0.8040000 86.96000 1.235000  84.53000 1.030000  2.437000       1.608000  
1 1 1 5  18 28 o 62.04000 0.5883000 61.89000 0.9431000 62.19000 0.7036000 -0.3001000     1.177000  
1 1 1 5  18 29 o 92.58000 0.8171000 92.38000 1.295000  92.79000 0.9963000 -0.4080000     1.634000  
1 1 1 5  18 30 o 74.52000 0.6737000 73.83000 1.067000  75.21000 0.8234000 -1.379000      1.347000  
1 1 1 5  18 31 o 25.28000 0.4911000 25.56000 0.8343000 25.00000 0.5182000 0.5583000      0.9821000 
1 1 1 5  18 32 o 15.03000 0.7507000 13.93000 1.338000  16.13000 0.6820000 -2.196000      1.501000  
1 1 1 5  18 33 o 15.30000 0.7197000 15.02000 1.245000  15.58000 0.7230000 -0.5653000     1.439000  
1 1 1 5  18 34 o 31.62000 0.4672000 31.30000 0.7764000 31.95000 0.5199000 -0.6500000     0.9343000 
1 1 1 5  18 35 o 67.64000 0.7433000 67.28000 1.223000  67.99000 0.8457000 -0.7049000     1.487000  
1 1 1 5  18 36 o 8.442000 1.522000  8.798000 2.586000  8.086000 1.606000  0.7113000      3.044000  
1 1 1 5  18 37 o 42.41000 0.5906000 43.77000 1.001000  41.05000 0.6269000 2.714000       1.181000  
1 1 1 5  18 38 o 55.79000 0.6985000 54.16000 1.085000  57.41000 0.8796000 -3.247000      1.397000  
1 1 1 5  18 39 o 21.06000 0.6751000 19.74000 1.100000  22.38000 0.7827000 -2.638000      1.350000  
1 1 1 5  18 40 o 27.35000 0.5779000 27.65000 0.8946000 27.05000 0.7318000 0.5928000      1.156000  
1 1 1 5  18 41 o 23.88000 0.6614000 23.30000 0.9914000 24.47000 0.8757000 -1.168000      1.323000  
1 1 1 5  18 42 o 57.45000 0.7310000 56.78000 0.9155000 58.12000 1.140000  -1.331000      1.462000  
1 1 1 5  18 43 o 29.69000 0.7633000 28.58000 1.059000  30.79000 1.100000  -2.208000      1.527000  
1 1 1 5  18 44 o 49.59000 0.7450000 49.39000 1.035000  49.79000 1.072000  -0.3970000     1.490000  
1 1 1 5  18 45 o 26.26000 0.8037000 26.06000 1.101000  26.45000 1.171000  -0.3921000     1.607000  
1 1 1 5  18 46 o 23.44000 0.8749000 23.94000 1.171000  22.95000 1.300000  0.9924000      1.750000  
1 1 1 5  18 47 o 12.62000 1.583000  13.67000 1.969000  11.57000 2.478000  2.093000       3.165000  
1 1 1 5  18 48 o 29.85000 1.084000  29.20000 1.514000  30.51000 1.550000  -1.307000      2.167000  
1 1 1 5  19 0  o 4.149000 2.252000  4.149000 2.252000  4.149000 2.252000  0.000000       0.000000  
1 1 1 5  19 1  o 79.87000 0.8860000 79.14000 1.364000  80.60000 1.131000  -1.454000      1.772000  
1 1 1 5  19 2  o 190.2000 1.830000  188.0000 2.558000  192.5000 2.619000  -4.411000      3.661000  
1 1 1 5  19 3  o 104.3000 1.138000  106.2000 1.789000  102.3000 1.407000  3.955000       2.276000  
1 1 1 5  19 4  o 108.5000 1.478000  109.3000 1.501000  107.6000 2.547000  1.675000       2.957000  
1 1 1 5  19 5  o 128.0000 1.236000  129.0000 1.762000  127.1000 1.733000  1.927000       2.472000  
1 1 1 5  19 6  o 173.7000 1.671000  171.6000 2.336000  175.8000 2.389000  -4.168000      3.342000  
1 1 1 5  19 7  o 67.15000 0.6866000 63.79000 0.9408000 70.52000 1.000000  -6.726000      1.373000  
1 1 1 5  19 8  o 85.24000 0.7880000 85.27000 1.036000  85.21000 1.187000  0.6097000E-01  1.576000  
1 1 1 5  19 9  o 109.4000 0.9218000 108.4000 1.294000  110.4000 1.313000  -1.977000      1.844000  
1 1 1 5  19 10 o 3.601000 1.710000  ?        ?         3.601000 1.710000  ?              ?         
1 1 1 5  19 11 o 114.0000 1.166000  111.1000 1.874000  116.8000 1.388000  -5.714000      2.332000  
1 1 1 5  19 12 o 62.43000 0.5869000 61.68000 0.9226000 63.19000 0.7257000 -1.509000      1.174000  
1 1 1 5  19 13 o 125.5000 1.135000  125.0000 1.711000  126.0000 1.493000  -1.026000      2.271000  
1 1 1 5  19 14 o 45.03000 0.4979000 45.52000 0.7510000 44.55000 0.6541000 0.9731000      0.9959000 
1 1 1 5  19 15 o 196.0000 1.679000  193.2000 2.625000  198.8000 2.092000  -5.567000      3.357000  
1 1 1 5  19 16 o 77.02000 0.7225000 78.05000 1.102000  76.00000 0.9348000 2.050000       1.445000  
1 1 1 5  19 17 o 29.73000 0.6523000 ?        ?         29.73000 0.6523000 ?              ?         
1 1 1 5  19 18 o 48.70000 0.5634000 47.32000 0.9112000 50.09000 0.6629000 -2.770000      1.127000  
1 1 1 5  19 19 o 71.10000 0.9747000 71.94000 1.817000  70.26000 0.7064000 1.675000       1.949000  
1 1 1 5  19 20 o 112.0000 1.513000  113.6000 2.726000  110.5000 1.312000  3.136000       3.026000  
1 1 1 5  19 21 o 103.8000 1.248000  103.4000 1.763000  104.2000 1.766000  -0.7482000     2.495000  
1 1 1 5  19 22 o 120.9000 1.315000  120.0000 2.027000  121.9000 1.677000  -1.945000      2.631000  
1 1 1 5  19 23 o 89.64000 0.8916000 90.19000 1.268000  89.10000 1.254000  1.099000       1.783000  
1 1 1 5  19 24 f 45.07000 0.6423000 44.50000 1.013000  45.64000 0.7903000 -1.141000      1.285000  
1 1 1 5  19 25 o 11.14000 1.388000  12.81000 2.022000  9.478000 1.901000  3.330000       2.775000  
1 1 1 5  19 26 f 51.02000 0.6574000 52.36000 1.044000  49.68000 0.7997000 2.675000       1.315000  
1 1 1 5  19 27 o 94.23000 0.9302000 95.42000 1.332000  93.05000 1.299000  2.368000       1.860000  
1 1 1 5  19 28 o 26.06000 0.6211000 26.52000 1.016000  25.61000 0.7147000 0.9025000      1.242000  
1 1 1 5  19 29 o 69.35000 0.7121000 69.49000 1.012000  69.21000 1.002000  0.2882000      1.424000  
1 1 1 5  19 30 o 21.78000 0.5883000 21.80000 0.9127000 21.77000 0.7426000 0.3329000E-01  1.177000  
1 1 1 5  19 31 o 37.09000 0.4503000 37.11000 0.7531000 37.07000 0.4940000 0.3743000E-01  0.9007000 
1 1 1 5  19 32 o 67.00000 0.6170000 66.94000 0.9853000 67.06000 0.7429000 -0.1205000     1.234000  
1 1 1 5  19 33 o 41.47000 0.4680000 41.25000 0.7691000 41.69000 0.5335000 -0.4346000     0.9360000 
1 1 1 5  19 34 o 39.25000 0.5502000 38.88000 0.9428000 39.61000 0.5676000 -0.7294000     1.100000  
1 1 1 5  19 35 o 32.06000 0.5424000 ?        ?         32.06000 0.5424000 ?              ?         
1 1 1 5  19 36 o 32.39000 0.5627000 32.16000 0.9984000 32.62000 0.5195000 -0.4549000     1.125000  
1 1 1 5  19 37 o 20.92000 0.7151000 20.62000 1.276000  21.22000 0.6451000 -0.5979000     1.430000  
1 1 1 5  19 38 o 28.64000 0.5129000 28.20000 0.8614000 29.08000 0.5572000 -0.8787000     1.026000  
1 1 1 5  19 39 o 33.47000 0.5034000 32.26000 0.8370000 34.68000 0.5595000 -2.418000      1.007000  
1 1 1 5  19 40 o 44.21000 0.5729000 43.02000 0.8286000 45.40000 0.7913000 -2.373000      1.146000  
1 1 1 5  19 41 f 27.96000 0.7681000 27.83000 1.056000  28.08000 1.116000  -0.2504000     1.536000  
1 1 1 5  19 42 o 60.15000 0.8183000 60.07000 1.145000  60.23000 1.169000  -0.1617000     1.637000  
1 1 1 5  19 43 o 31.95000 0.7238000 31.49000 0.9964000 32.40000 1.050000  -0.9070000     1.448000  
1 1 1 5  19 44 o 19.13000 0.9940000 19.29000 1.326000  18.96000 1.481000  0.3291000      1.988000  
1 1 1 5  19 45 f 18.00000 1.068000  16.67000 1.557000  19.34000 1.463000  -2.669000      2.137000  
1 1 1 5  19 46 o 12.27000 1.616000  11.12000 2.390000  13.41000 2.176000  -2.291000      3.232000  
1 1 1 5  19 47 o 22.23000 1.312000  22.24000 1.805000  22.23000 1.905000  0.7694000E-02  2.624000  
1 1 1 5  20 0  o 33.91000 0.6816000 33.91000 0.6816000 33.91000 0.6816000 0.000000       0.000000  
1 1 1 5  20 1  o 83.68000 0.7772000 83.18000 1.169000  84.19000 1.024000  -1.015000      1.554000  
1 1 1 5  20 2  o 143.0000 1.541000  140.4000 2.351000  145.6000 1.992000  -5.201000      3.081000  
1 1 1 5  20 3  o 21.47000 0.6038000 22.55000 0.7480000 20.38000 0.9480000 2.168000       1.208000  
1 1 1 5  20 4  o 49.04000 0.5539000 48.31000 0.7717000 49.77000 0.7947000 -1.461000      1.108000  
1 1 1 5  20 5  o 100.9000 1.047000  100.5000 1.206000  101.4000 1.711000  -0.8923000     2.093000  
1 1 1 5  20 6  o 160.9000 1.899000  165.6000 2.761000  156.1000 2.608000  9.423000       3.798000  
1 1 1 5  20 7  o 120.0000 1.163000  120.6000 1.653000  119.4000 1.635000  1.220000       2.325000  
1 1 1 5  20 8  o 22.76000 0.5750000 23.33000 0.7775000 22.19000 0.8473000 1.135000       1.150000  
1 1 1 5  20 9  o 99.49000 0.8430000 98.08000 1.179000  100.9000 1.205000  -2.826000      1.686000  
1 1 1 5  20 10 o 53.99000 0.6757000 55.34000 1.073000  52.65000 0.8212000 2.691000       1.351000  
1 1 1 5  20 11 o 68.10000 0.6961000 67.90000 0.9833000 68.30000 0.9856000 -0.4025000     1.392000  
1 1 1 5  20 12 o 57.45000 0.5718000 56.92000 0.8619000 57.98000 0.7515000 -1.068000      1.144000  
1 1 1 5  20 13 o 31.34000 0.4528000 31.07000 0.7174000 31.60000 0.5528000 -0.5335000     0.9056000 
1 1 1 5  20 14 o 51.28000 0.5071000 51.56000 0.8062000 51.00000 0.6152000 0.5605000      1.014000  
1 1 1 5  20 15 o 77.73000 0.7280000 78.62000 1.109000  76.85000 0.9436000 1.766000       1.456000  
1 1 1 5  20 16 o 61.71000 0.7119000 62.41000 1.108000  61.00000 0.8948000 1.412000       1.424000  
1 1 1 5  20 17 f 35.07000 0.4908000 36.25000 0.8095000 33.88000 0.5553000 2.367000       0.9816000 
1 1 1 5  20 18 o 90.11000 0.9553000 93.26000 1.594000  86.95000 1.053000  6.302000       1.911000  
1 1 1 5  20 19 o 76.22000 1.106000  77.71000 1.945000  74.74000 1.054000  2.975000       2.212000  
1 1 1 5  20 20 o 38.76000 0.5687000 38.97000 0.9581000 38.54000 0.6128000 0.4282000      1.137000  
1 1 1 5  20 21 o 55.55000 0.6923000 56.01000 1.109000  55.09000 0.8289000 0.9236000      1.385000  
1 1 1 5  20 22 o 64.14000 0.9283000 61.73000 1.654000  66.54000 0.8438000 -4.810000      1.857000  
1 1 1 5  20 23 o 86.53000 0.9202000 87.13000 1.515000  85.93000 1.045000  1.204000       1.840000  
1 1 1 5  20 24 o 45.66000 0.6214000 46.54000 0.9903000 44.79000 0.7510000 1.751000       1.243000  
1 1 1 5  20 25 o 102.3000 1.124000  102.1000 1.741000  102.5000 1.421000  -0.4228000     2.247000  
1 1 1 5  20 26 o 32.80000 0.5689000 32.65000 0.9289000 32.96000 0.6572000 -0.3093000     1.138000  
1 1 1 5  20 27 o 81.11000 0.9103000 81.82000 1.424000  80.40000 1.134000  1.419000       1.821000  
1 1 1 5  20 28 o 52.40000 0.5753000 53.04000 0.8234000 51.76000 0.8037000 1.281000       1.151000  
1 1 1 5  20 29 o 37.18000 0.5993000 36.66000 0.7161000 37.70000 0.9611000 -1.045000      1.199000  
1 1 1 5  20 30 o 51.81000 0.6649000 51.58000 0.8163000 52.04000 1.050000  -0.4615000     1.330000  
1 1 1 5  20 31 o 30.40000 0.6234000 29.43000 0.7459000 31.38000 0.9990000 -1.948000      1.247000  
1 1 1 5  20 32 o 43.52000 0.5300000 43.95000 0.7639000 43.09000 0.7350000 0.8673000      1.060000  
1 1 1 5  20 33 o 52.16000 0.7025000 51.75000 1.004000  52.58000 0.9831000 -0.8244000     1.405000  
1 1 1 5  20 34 o 31.67000 0.5811000 31.35000 0.9235000 31.99000 0.7056000 -0.6404000     1.162000  
1 1 1 5  20 35 o 13.08000 1.206000  11.56000 2.109000  14.61000 1.170000  -3.047000      2.412000  
1 1 1 5  20 36 o 27.53000 0.6688000 27.42000 1.053000  27.64000 0.8242000 -0.2213000     1.338000  
1 1 1 5  20 37 o 25.60000 0.5909000 25.14000 0.9161000 26.06000 0.7464000 -0.9245000     1.182000  
1 1 1 5  20 38 o 45.65000 0.6289000 45.56000 0.9860000 45.75000 0.7810000 -0.1912000     1.258000  
1 1 1 5  20 39 o 31.31000 0.6287000 31.27000 1.005000  31.35000 0.7551000 -0.7992000E-01 1.257000  
1 1 1 5  20 40 o 11.61000 1.349000  12.03000 2.142000  11.18000 1.639000  0.8535000      2.697000  
1 1 1 5  20 41 o 21.55000 0.9124000 20.64000 1.290000  22.47000 1.290000  -1.837000      1.825000  
1 1 1 5  20 42 o 8.969000 1.841000  8.866000 2.552000  9.072000 2.656000  -0.2058000     3.683000  
1 1 1 5  20 43 o 18.88000 1.022000  20.12000 1.316000  17.64000 1.563000  2.482000       2.043000  
1 1 1 5  20 44 o 8.132000 1.895000  8.670000 2.638000  7.594000 2.720000  1.077000       3.789000  
1 1 1 5  20 45 o 15.89000 1.224000  15.76000 1.683000  16.01000 1.778000  -0.2532000     2.448000  
1 1 1 5  20 46 o 8.833000 2.234000  9.560000 3.175000  8.107000 3.145000  1.453000       4.469000  
1 1 1 5  21 0  o 66.39000 0.9537000 66.39000 0.9537000 66.39000 0.9537000 0.000000       0.000000  
1 1 1 5  21 1  o 79.08000 0.6827000 79.85000 0.9748000 78.32000 0.9561000 1.525000       1.365000  
1 1 1 5  21 2  o 53.25000 0.5432000 54.11000 0.8311000 52.38000 0.6997000 1.732000       1.086000  
1 1 1 5  21 3  o 167.6000 1.614000  167.0000 2.275000  168.3000 2.291000  -1.296000      3.228000  
1 1 1 5  21 4  o 99.48000 1.086000  102.2000 1.410000  96.78000 1.653000  5.417000       2.172000  
1 1 1 5  21 5  f 114.5000 1.040000  115.1000 1.370000  114.0000 1.566000  1.029000       2.081000  
1 1 1 5  21 6  o 56.31000 0.5618000 57.16000 0.7507000 55.47000 0.8359000 1.685000       1.124000  
1 1 1 5  21 7  o 166.4000 1.698000  166.6000 1.967000  166.2000 2.768000  0.4517000      3.396000  
1 1 1 5  21 8  o 95.01000 0.8073000 94.62000 1.140000  95.41000 1.143000  -0.7877000     1.615000  
1 1 1 5  21 9  o 80.24000 0.8492000 80.28000 1.390000  80.21000 0.9766000 0.7098000E-01  1.698000  
1 1 1 5  21 10 o 37.99000 0.5619000 38.67000 0.7325000 37.31000 0.8523000 1.355000       1.124000  
1 1 1 5  21 11 o 64.15000 0.6664000 64.43000 0.9460000 63.86000 0.9388000 0.5668000      1.333000  
1 1 1 5  21 12 o 142.5000 1.227000  140.9000 1.923000  144.2000 1.525000  -3.266000      2.454000  
1 1 1 5  21 13 o 121.4000 1.051000  120.6000 1.654000  122.2000 1.298000  -1.623000      2.102000  
1 1 1 5  21 14 o 148.6000 1.343000  150.1000 2.047000  147.1000 1.738000  2.985000       2.685000  
1 1 1 5  21 15 o 84.61000 0.9359000 85.10000 1.456000  84.11000 1.176000  0.9842000      1.872000  
1 1 1 5  21 16 o 21.62000 0.5514000 21.84000 0.9302000 21.41000 0.5925000 0.4325000      1.103000  
1 1 1 5  21 17 o 94.71000 0.9509000 94.26000 1.604000  95.15000 1.022000  -0.8916000     1.902000  
1 1 1 5  21 18 o 142.0000 1.953000  141.7000 3.387000  142.4000 1.946000  -0.7642000     3.906000  
1 1 1 5  21 19 o 105.2000 1.102000  106.6000 1.817000  103.9000 1.246000  2.708000       2.204000  
1 1 1 5  21 20 o 73.86000 0.8045000 74.42000 1.327000  73.30000 0.9101000 1.122000       1.609000  
1 1 1 5  21 21 o 54.71000 0.6430000 56.41000 1.080000  53.00000 0.6989000 3.405000       1.286000  
1 1 1 5  21 22 o 41.65000 0.5596000 41.96000 0.9477000 41.35000 0.5956000 0.6049000      1.119000  
1 1 1 5  21 23 o 75.26000 0.9409000 75.40000 1.327000  75.11000 1.334000  0.2930000      1.882000  
1 1 1 5  21 24 o 82.10000 1.008000  80.37000 1.403000  83.82000 1.448000  -3.459000      2.016000  
1 1 1 5  21 25 f 7.684000 1.715000  9.203000 2.943000  6.166000 1.764000  3.036000       3.431000  
1 1 1 5  21 26 o 91.73000 1.370000  91.62000 2.231000  91.84000 1.589000  -0.2163000     2.739000  
1 1 1 5  21 27 o 47.29000 0.6978000 47.97000 0.9842000 46.61000 0.9893000 1.364000       1.396000  
1 1 1 5  21 28 o 70.10000 0.8909000 70.73000 1.264000  69.46000 1.255000  1.268000       1.782000  
1 1 1 5  21 29 o 61.35000 1.147000  ?        ?         61.35000 1.147000  ?              ?         
1 1 1 5  21 30 o 37.09000 0.6749000 37.24000 0.9350000 36.93000 0.9735000 0.3036000      1.350000  
1 1 1 5  21 31 o 48.84000 0.7178000 48.61000 1.000000  49.06000 1.030000  -0.4506000     1.436000  
1 1 1 5  21 32 o 23.17000 0.8398000 23.85000 1.521000  22.48000 0.7131000 1.370000       1.680000  
1 1 1 5  21 33 o 38.11000 0.5992000 38.71000 0.9826000 37.51000 0.6862000 1.200000       1.198000  
1 1 1 5  21 34 o 20.13000 1.365000  20.74000 1.803000  19.51000 2.049000  1.231000       2.730000  
1 1 1 5  21 35 o 42.18000 0.8717000 42.01000 0.9898000 42.35000 1.435000  -0.3492000     1.743000  
1 1 1 5  21 36 o 59.97000 0.8070000 59.31000 1.126000  60.63000 1.156000  -1.319000      1.614000  
1 1 1 5  21 37 o 25.76000 0.7823000 25.68000 1.083000  25.84000 1.129000  -0.1610000     1.565000  
1 1 1 5  21 38 o 12.91000 1.385000  13.04000 1.883000  12.77000 2.032000  0.2705000      2.770000  
1 1 1 5  21 39 o 18.34000 1.042000  18.82000 1.382000  17.87000 1.559000  0.9444000      2.084000  
1 1 1 5  21 40 o 30.35000 0.7469000 29.84000 1.035000  30.87000 1.077000  -1.026000      1.494000  
1 1 1 5  21 41 o 8.085000 1.880000  8.747000 2.610000  7.422000 2.706000  1.325000       3.759000  
1 1 1 5  21 42 o 26.84000 0.7944000 26.40000 1.104000  27.27000 1.143000  -0.8672000     1.589000  
1 1 1 5  21 43 o 32.67000 0.7304000 31.81000 1.016000  33.53000 1.050000  -1.714000      1.461000  
1 1 1 5  21 44 o 19.00000 1.385000  19.80000 1.853000  18.19000 2.058000  1.612000       2.769000  
1 1 1 5  21 45 o 11.31000 2.162000  12.60000 2.893000  10.01000 3.213000  2.583000       4.323000  
1 1 1 5  22 0  o 156.0000 1.841000  156.0000 1.841000  156.0000 1.841000  0.000000       0.000000  
1 1 1 5  22 1  o 17.89000 0.5782000 18.73000 0.7884000 17.05000 0.8460000 1.679000       1.156000  
1 1 1 5  22 2  o 94.85000 0.8059000 95.07000 1.144000  94.62000 1.136000  0.4522000      1.612000  
1 1 1 5  22 3  o 45.99000 0.5307000 46.32000 0.7665000 45.67000 0.7342000 0.6474000      1.061000  
1 1 1 5  22 4  o 4.306000 1.343000  4.455000 1.949000  4.158000 1.849000  0.2976000      2.686000  
1 1 1 5  22 5  o 103.0000 1.068000  103.9000 1.243000  102.0000 1.736000  1.875000       2.135000  
1 1 1 5  22 6  o 63.49000 0.8078000 63.49000 0.8078000 ?        ?         ?              ?         
1 1 1 5  22 7  f 37.30000 0.6309000 33.09000 0.9489000 41.52000 0.8317000 -8.427000      1.262000  
1 1 1 5  22 8  o 112.5000 1.025000  111.0000 1.324000  114.0000 1.564000  -2.986000      2.049000  
1 1 1 5  22 9  o 22.63000 0.5187000 22.44000 0.7810000 22.82000 0.6829000 -0.3853000     1.037000  
1 1 1 5  22 10 o 94.27000 0.8036000 94.08000 1.137000  94.46000 1.136000  -0.3789000     1.607000  
1 1 1 5  22 11 o 136.5000 1.143000  136.9000 1.624000  136.0000 1.609000  0.8545000      2.286000  
1 1 1 5  22 12 f 122.2000 1.329000  122.0000 2.058000  122.4000 1.682000  -0.4582000     2.658000  
1 1 1 5  22 13 o 68.79000 0.7818000 66.54000 1.192000  71.04000 1.012000  -4.494000      1.564000  
1 1 1 5  22 14 o 45.60000 0.5641000 46.05000 0.9268000 45.16000 0.6434000 0.8849000      1.128000  
1 1 1 5  22 16 o 96.93000 1.011000  97.81000 1.664000  96.05000 1.149000  1.755000       2.022000  
1 1 1 5  22 17 o 35.10000 0.5963000 35.36000 0.8515000 34.84000 0.8351000 0.5146000      1.193000  
1 1 1 5  22 18 o 49.67000 0.6015000 50.83000 1.005000  48.51000 0.6611000 2.324000       1.203000  
1 1 1 5  22 19 f 25.93000 0.6236000 26.21000 0.9790000 25.64000 0.7725000 0.5693000      1.247000  
1 1 1 5  22 20 o 145.4000 1.495000  145.1000 2.440000  145.8000 1.729000  -0.7250000     2.991000  
1 1 1 5  22 21 o 64.76000 0.8344000 65.64000 1.184000  63.88000 1.176000  1.760000       1.669000  
1 1 1 5  22 22 o 15.84000 0.7259000 16.96000 1.283000  14.73000 0.6795000 2.232000       1.452000  
1 1 1 5  22 23 o 66.22000 0.8492000 67.30000 1.209000  65.15000 1.192000  2.147000       1.698000  
1 1 1 5  22 24 o 34.43000 0.6640000 35.71000 0.9162000 33.15000 0.9614000 2.568000       1.328000  
1 1 1 5  22 25 o 15.47000 1.080000  16.51000 1.379000  14.42000 1.662000  2.088000       2.159000  
1 1 1 5  22 26 o 74.33000 0.9335000 75.13000 1.327000  73.53000 1.313000  1.602000       1.867000  
1 1 1 5  22 27 o 37.65000 0.8096000 37.07000 0.9283000 38.23000 1.327000  -1.166000      1.619000  
1 1 1 5  22 28 o 12.75000 1.807000  17.12000 1.981000  8.375000 3.022000  8.745000       3.614000  
1 1 1 5  22 29 o 57.13000 0.9459000 57.64000 1.541000  56.62000 1.097000  1.025000       1.892000  
1 1 1 5  22 30 o 32.82000 0.6830000 33.54000 0.9480000 32.11000 0.9835000 1.425000       1.366000  
1 1 1 5  22 31 o 40.34000 0.9705000 40.07000 1.336000  40.60000 1.408000  -0.5316000     1.941000  
1 1 1 5  22 32 o 26.22000 0.8007000 25.06000 1.150000  27.38000 1.114000  -2.320000      1.601000  
1 1 1 5  22 33 o 27.16000 1.137000  27.26000 1.564000  27.05000 1.652000  0.2083000      2.274000  
1 1 1 5  22 34 o 70.33000 0.9105000 70.62000 1.281000  70.04000 1.294000  0.5800000      1.821000  
1 1 1 5  22 35 o 40.70000 0.7037000 40.01000 0.9784000 41.39000 1.012000  -1.376000      1.407000  
1 1 1 5  22 36 o 45.89000 0.7180000 44.86000 0.9976000 46.93000 1.033000  -2.069000      1.436000  
1 1 1 5  22 37 o 7.223000 1.855000  7.912000 2.639000  6.533000 2.607000  1.379000       3.710000  
1 1 1 5  22 38 o 37.90000 0.7098000 37.38000 0.9811000 38.42000 1.026000  -1.033000      1.420000  
1 1 1 5  22 39 o 5.521000 1.685000  6.231000 2.520000  4.811000 2.238000  1.420000       3.371000  
1 1 1 5  22 40 o 19.07000 0.9987000 19.21000 1.356000  18.94000 1.467000  0.2714000      1.997000  
1 1 1 5  22 41 o 44.36000 0.7252000 44.38000 1.014000  44.34000 1.037000  0.4030000E-01  1.450000  
1 1 1 5  22 42 o 7.484000 1.843000  5.711000 2.469000  9.256000 2.736000  -3.545000      3.686000  
1 1 1 5  22 43 o 19.01000 1.410000  19.59000 1.898000  18.43000 2.085000  1.161000       2.819000  
1 1 1 5  22 44 o 21.92000 1.301000  22.32000 1.790000  21.51000 1.888000  0.8087000      2.601000  
1 1 1 5  23 0  o 72.72000 0.8996000 72.72000 0.8996000 72.72000 0.8996000 0.000000       0.000000  
1 1 1 5  23 1  o 44.79000 0.4604000 44.84000 0.6529000 44.74000 0.6493000 0.9633000E-01  0.9208000 
1 1 1 5  23 2  o 101.7000 0.8605000 102.3000 1.224000  101.1000 1.209000  1.209000       1.721000  
1 1 1 5  23 3  o 45.70000 0.4649000 46.79000 0.6745000 44.60000 0.6401000 2.190000       0.9299000 
1 1 1 5  23 4  o 129.3000 1.252000  129.3000 1.770000  129.4000 1.773000  -0.1594000     2.505000  
1 1 1 5  23 5  f 14.17000 0.8464000 15.04000 0.9718000 13.30000 1.386000  1.746000       1.693000  
1 1 1 5  23 6  o 33.96000 0.4691000 33.99000 0.6338000 33.93000 0.6918000 0.6772000E-01  0.9383000 
1 1 1 5  23 7  o 75.51000 0.9374000 72.20000 1.291000  78.83000 1.359000  -6.634000      1.875000  
1 1 1 5  23 8  o 110.9000 1.011000  110.7000 1.325000  111.1000 1.527000  -0.3987000     2.021000  
1 1 1 5  23 9  o 104.7000 0.8879000 103.5000 1.247000  105.9000 1.264000  -2.391000      1.776000  
1 1 1 5  23 10 o 46.31000 0.5234000 45.76000 0.7146000 46.86000 0.7650000 -1.104000      1.047000  
1 1 1 5  23 11 o 45.76000 0.4918000 45.66000 0.7169000 45.86000 0.6734000 -0.1914000     0.9836000 
1 1 1 5  23 12 f 118.2000 1.284000  117.5000 1.984000  118.8000 1.629000  -1.284000      2.568000  
1 1 1 5  23 13 f 79.51000 0.9733000 ?        ?         79.51000 0.9733000 ?              ?         
1 1 1 5  23 14 o 43.19000 0.5503000 44.63000 0.9119000 41.75000 0.6163000 2.878000       1.101000  
1 1 1 5  23 15 f 116.6000 1.207000  118.2000 1.992000  114.9000 1.365000  3.258000       2.415000  
1 1 1 5  23 16 o 74.95000 0.7917000 74.08000 1.289000  75.81000 0.9200000 -1.727000      1.583000  
1 1 1 5  23 17 f 79.26000 0.8863000 80.26000 1.394000  78.26000 1.095000  1.998000       1.773000  
1 1 1 5  23 18 o 65.87000 0.7192000 66.38000 1.187000  65.36000 0.8129000 1.024000       1.438000  
1 1 1 5  23 19 o 28.24000 0.5185000 28.88000 0.9039000 27.60000 0.5083000 1.276000       1.037000  
1 1 1 5  23 20 o 22.61000 0.6042000 22.61000 1.034000  22.61000 0.6254000 0.2232000E-02  1.208000  
1 1 1 5  23 21 f 112.9000 1.357000  115.5000 1.958000  110.3000 1.880000  5.228000       2.714000  
1 1 1 5  23 22 o 72.12000 0.9097000 71.75000 1.273000  72.50000 1.300000  -0.7505000     1.819000  
1 1 1 5  23 23 o 86.61000 1.062000  87.30000 1.506000  85.93000 1.496000  1.371000       2.123000  
1 1 1 5  23 24 o 38.05000 0.6543000 38.78000 0.9048000 37.32000 0.9454000 1.460000       1.309000  
1 1 1 5  23 25 o 15.92000 1.017000  15.77000 1.417000  16.08000 1.461000  -0.3098000     2.035000  
1 1 1 5  23 26 o 72.11000 0.9115000 72.02000 1.283000  72.20000 1.295000  -0.1806000     1.823000  
1 1 1 5  23 27 o 33.89000 0.6791000 33.58000 0.9476000 34.20000 0.9730000 -0.6194000     1.358000  
1 1 1 5  23 28 o 62.74000 0.8285000 63.48000 1.173000  62.00000 1.171000  1.472000       1.657000  
1 1 1 5  23 29 o 27.33000 0.7394000 26.34000 1.053000  28.32000 1.039000  -1.979000      1.479000  
1 1 1 5  23 30 o 48.46000 1.024000  49.46000 1.439000  47.47000 1.457000  1.984000       2.048000  
1 1 1 5  23 31 o 39.52000 0.8578000 40.14000 0.9889000 38.91000 1.402000  1.236000       1.716000  
1 1 1 5  23 32 o 45.02000 1.508000  ?        ?         45.02000 1.508000  ?              ?         
1 1 1 5  23 33 o 74.50000 0.9530000 74.52000 1.344000  74.48000 1.352000  0.4017000E-01  1.906000  
1 1 1 5  23 34 o 49.14000 0.7404000 49.01000 1.033000  49.27000 1.061000  -0.2591000     1.481000  
1 1 1 5  23 35 o 36.42000 0.7178000 36.09000 0.9990000 36.74000 1.031000  -0.6431000     1.436000  
1 1 1 5  23 36 o 47.79000 0.7387000 47.52000 1.027000  48.06000 1.062000  -0.5359000     1.477000  
1 1 1 5  23 37 o 17.12000 1.135000  17.10000 1.558000  17.14000 1.651000  -0.4385000E-01 2.270000  
1 1 1 5  23 38 o 21.36000 0.9242000 21.26000 1.279000  21.47000 1.334000  -0.2069000     1.848000  
1 1 1 5  23 39 o 25.57000 0.8185000 25.92000 1.115000  25.22000 1.199000  0.7013000      1.637000  
1 1 1 5  23 40 o 9.944000 1.842000  9.849000 2.586000  10.04000 2.623000  -0.1904000     3.684000  
1 1 1 5  23 41 o 22.46000 0.9174000 22.03000 1.281000  22.89000 1.314000  -0.8576000     1.835000  
1 1 1 5  23 42 o 20.95000 1.340000  20.89000 1.878000  21.01000 1.913000  -0.1177000     2.681000  
1 1 1 5  23 43 o 37.09000 1.026000  35.99000 1.417000  38.20000 1.483000  -2.207000      2.051000  
1 1 1 5  24 0  o 26.31000 0.7193000 26.31000 0.7193000 26.31000 0.7193000 0.000000       0.000000  
1 1 1 5  24 1  o 46.53000 0.4861000 46.44000 0.6891000 46.62000 0.6859000 -0.1838000     0.9723000 
1 1 1 5  24 2  o 73.15000 0.6471000 73.06000 0.9156000 73.24000 0.9147000 -0.1754000     1.294000  
1 1 1 5  24 3  o 47.70000 0.4882000 48.22000 0.7006000 47.18000 0.6801000 1.037000       0.9764000 
1 1 1 5  24 4  o 38.07000 0.5678000 38.29000 0.8896000 37.86000 0.7060000 0.4386000      1.136000  
1 1 1 5  24 5  o 59.44000 0.6458000 59.53000 0.9153000 59.35000 0.9112000 0.1794000      1.292000  
1 1 1 5  24 6  o 65.16000 0.7353000 64.02000 0.8333000 66.30000 1.212000  -2.281000      1.471000  
1 1 1 5  24 7  o 90.82000 0.8419000 90.57000 1.102000  91.07000 1.273000  -0.5015000     1.684000  
1 1 1 5  24 8  o 74.48000 0.8475000 70.94000 1.287000  78.02000 1.104000  -7.086000      1.695000  
1 1 1 5  24 9  o 33.29000 0.4790000 33.43000 0.6733000 33.15000 0.6815000 0.2730000      0.9580000 
1 1 1 5  24 10 f 47.24000 0.4828000 47.18000 0.7009000 47.29000 0.6642000 -0.1109000     0.9656000 
1 1 1 5  24 11 o 50.91000 0.5324000 50.80000 0.8126000 51.03000 0.6880000 -0.2266000     1.065000  
1 1 1 5  24 12 o 64.05000 0.6992000 64.49000 1.149000  63.61000 0.7972000 0.8817000      1.398000  
1 1 1 5  24 13 o 48.62000 0.5075000 48.42000 0.7797000 48.81000 0.6498000 -0.3866000     1.015000  
1 1 1 5  24 14 o 61.46000 0.6700000 61.13000 1.097000  61.78000 0.7703000 -0.6562000     1.340000  
1 1 1 5  24 15 o 18.41000 0.5150000 19.08000 0.8302000 17.75000 0.6095000 1.334000       1.030000  
1 1 1 5  24 16 o 12.10000 0.6817000 11.47000 1.186000  12.72000 0.6729000 -1.247000      1.363000  
1 1 1 5  24 17 o 25.88000 0.4114000 25.18000 0.6228000 26.58000 0.5375000 -1.395000      0.8227000 
1 1 1 5  24 18 o 25.50000 0.5876000 24.35000 0.9715000 26.65000 0.6612000 -2.297000      1.175000  
1 1 1 5  24 19 o 79.19000 1.143000  80.78000 2.001000  77.59000 1.106000  3.184000       2.287000  
1 1 1 5  24 20 o 119.4000 1.757000  120.0000 2.032000  118.8000 2.866000  1.237000       3.513000  
1 1 1 5  24 21 o 42.67000 0.6719000 42.77000 0.9275000 42.56000 0.9724000 0.2195000      1.344000  
1 1 1 5  24 22 f 35.08000 0.6509000 34.80000 0.8858000 35.36000 0.9538000 -0.5554000     1.302000  
1 1 1 5  24 23 f 59.63000 0.7879000 59.40000 1.102000  59.86000 1.127000  -0.4602000     1.576000  
1 1 1 5  24 24 o 28.56000 0.6810000 29.55000 0.9226000 27.57000 1.002000  1.981000       1.362000  
1 1 1 5  24 25 o 24.34000 0.7463000 24.70000 1.001000  23.97000 1.107000  0.7321000      1.493000  
1 1 1 5  24 26 o 38.91000 0.6736000 39.99000 0.9395000 37.83000 0.9657000 2.162000       1.347000  
1 1 1 5  24 27 o 43.96000 0.6983000 43.57000 0.9736000 44.34000 1.001000  -0.7689000     1.397000  
1 1 1 5  24 28 o 80.74000 1.245000  80.23000 1.415000  81.24000 2.049000  -1.015000      2.490000  
1 1 1 5  24 29 o 52.10000 1.055000  51.99000 1.466000  52.21000 1.519000  -0.2166000     2.111000  
1 1 1 5  24 30 o 18.19000 1.015000  19.51000 1.314000  16.87000 1.548000  2.636000       2.030000  
1 1 1 5  24 31 o 32.93000 1.013000  32.02000 1.416000  33.83000 1.451000  -1.813000      2.027000  
1 1 1 5  24 32 o 29.06000 0.7428000 29.46000 1.024000  28.67000 1.077000  0.7920000      1.486000  
1 1 1 5  24 33 o 26.87000 0.7656000 26.97000 1.051000  26.77000 1.113000  0.1988000      1.531000  
1 1 1 5  24 34 o 19.89000 1.172000  19.35000 1.407000  20.43000 1.875000  -1.083000      2.344000  
1 1 1 5  24 35 o 17.35000 1.552000  17.55000 2.126000  17.15000 2.261000  0.3944000      3.104000  
1 1 1 5  24 36 o 26.78000 0.9609000 26.10000 1.524000  27.46000 1.171000  -1.353000      1.922000  
1 1 1 5  24 37 o 21.91000 0.9208000 21.63000 1.283000  22.19000 1.321000  -0.5593000     1.842000  
1 1 1 5  24 38 o 11.25000 1.685000  11.48000 2.311000  11.03000 2.453000  0.4535000      3.370000  
1 1 1 5  24 39 o 12.34000 1.621000  11.11000 2.452000  13.57000 2.122000  -2.460000      3.243000  
1 1 1 5  24 40 o 20.04000 1.068000  21.39000 1.401000  18.68000 1.613000  2.707000       2.136000  
1 1 1 5  24 41 o 53.63000 1.110000  54.74000 1.568000  52.52000 1.573000  2.228000       2.221000  
1 1 1 5  24 42 o 12.75000 2.113000  11.31000 3.127000  14.19000 2.843000  -2.885000      4.226000  
1 1 1 5  25 0  o 61.39000 0.7888000 61.39000 0.7888000 61.39000 0.7888000 0.000000       0.000000  
1 1 1 5  25 1  o 60.36000 0.5515000 60.13000 0.7792000 60.59000 0.7806000 -0.4603000     1.103000  
1 1 1 5  25 2  o 91.70000 0.7840000 91.56000 1.108000  91.84000 1.110000  -0.2784000     1.568000  
1 1 1 5  25 3  o 87.89000 0.7539000 87.37000 1.062000  88.40000 1.070000  -1.032000      1.508000  
1 1 1 5  25 4  o 61.51000 0.5590000 61.06000 0.7914000 61.95000 0.7895000 -0.8909000     1.118000  
1 1 1 5  25 5  o 24.60000 0.5224000 25.28000 0.8097000 23.93000 0.6602000 1.353000       1.045000  
1 1 1 5  25 6  o 74.14000 0.7522000 73.15000 1.053000  75.13000 1.074000  -1.979000      1.504000  
1 1 1 5  25 7  o 48.16000 0.5929000 48.38000 0.6841000 47.94000 0.9684000 0.4417000      1.186000  
1 1 1 5  25 8  o 34.25000 0.5135000 34.28000 0.6242000 34.21000 0.8156000 0.6451000E-01  1.027000  
1 1 1 5  25 9  o 35.59000 0.4583000 34.83000 0.6329000 36.35000 0.6630000 -1.521000      0.9166000 
1 1 1 5  25 10 o 19.82000 0.5539000 20.65000 0.8506000 18.99000 0.7098000 1.652000       1.108000  
1 1 1 5  25 11 o 93.06000 0.9694000 92.94000 1.584000  93.18000 1.118000  -0.2426000     1.939000  
1 1 1 5  25 12 o 36.60000 0.4297000 36.51000 0.6368000 36.69000 0.5771000 -0.1813000     0.8594000 
1 1 1 5  25 13 f 47.90000 0.5913000 48.11000 0.9385000 47.69000 0.7196000 0.4176000      1.183000  
1 1 1 5  25 14 o 40.14000 0.4759000 40.28000 0.7032000 40.00000 0.6413000 0.2810000      0.9517000 
1 1 1 5  25 15 o 52.47000 0.5067000 52.69000 0.8101000 52.26000 0.6088000 0.4307000      1.013000  
1 1 1 5  25 16 o 95.82000 0.8786000 95.18000 1.323000  96.46000 1.157000  -1.285000      1.757000  
1 1 1 5  25 17 o 72.36000 0.8209000 71.65000 1.267000  73.08000 1.045000  -1.427000      1.642000  
1 1 1 5  25 18 f 76.40000 0.8596000 75.12000 1.317000  77.68000 1.105000  -2.557000      1.719000  
1 1 1 5  25 19 o 19.19000 0.6262000 19.77000 1.088000  18.62000 0.6199000 1.149000       1.252000  
1 1 1 5  25 20 f 25.27000 0.7134000 25.63000 0.9456000 24.91000 1.068000  0.7197000      1.427000  
1 1 1 5  25 21 o 69.79000 0.8874000 70.29000 1.252000  69.29000 1.258000  1.002000       1.775000  
1 1 1 5  25 22 o 36.11000 0.8172000 36.18000 1.328000  36.05000 0.9524000 0.1248000      1.634000  
1 1 1 5  25 23 o 29.22000 0.9981000 29.21000 1.393000  29.24000 1.429000  -0.3845000E-01 1.996000  
1 1 1 5  25 24 o 24.04000 0.9340000 24.32000 1.006000  23.75000 1.574000  0.5701000      1.868000  
1 1 1 5  25 25 o 31.60000 0.6818000 31.89000 0.9319000 31.32000 0.9954000 0.5663000      1.364000  
1 1 1 5  25 26 o 52.45000 0.7433000 53.31000 1.047000  51.58000 1.056000  1.726000       1.487000  
1 1 1 5  25 27 o 45.08000 0.9825000 45.74000 1.346000  44.41000 1.432000  1.331000       1.965000  
1 1 1 5  25 28 o 35.48000 0.9877000 35.87000 1.373000  35.09000 1.420000  0.7804000      1.975000  
1 1 1 5  25 29 o 15.24000 1.457000  14.72000 2.385000  15.76000 1.676000  -1.036000      2.915000  
1 1 1 5  25 30 o 29.69000 1.028000  29.45000 1.433000  29.94000 1.475000  -0.4911000     2.057000  
1 1 1 5  25 31 o 47.23000 0.7200000 47.11000 1.005000  47.34000 1.031000  -0.2352000     1.440000  
1 1 1 5  25 32 o 29.21000 0.7530000 30.26000 1.016000  28.15000 1.112000  2.112000       1.506000  
1 1 1 5  25 33 o 8.043000 1.881000  8.317000 2.610000  7.769000 2.711000  0.5484000      3.763000  
1 1 1 5  25 34 o 20.62000 0.9402000 21.04000 1.277000  20.20000 1.380000  0.8395000      1.880000  
1 1 1 5  25 35 o 46.21000 0.7397000 46.25000 1.029000  46.18000 1.062000  0.6887000E-01  1.479000  
1 1 1 5  25 36 o 14.67000 1.395000  12.39000 2.225000  16.96000 1.683000  -4.566000      2.790000  
1 1 1 5  25 37 o 26.13000 0.8331000 25.59000 1.162000  26.67000 1.194000  -1.081000      1.666000  
1 1 1 5  25 38 o 6.595000 1.949000  6.493000 2.616000  6.697000 2.889000  -0.2038000     3.898000  
1 1 1 5  25 39 o 11.02000 2.014000  12.85000 2.883000  9.179000 2.813000  3.672000       4.028000  
1 1 1 5  25 40 o 13.62000 2.027000  15.02000 2.571000  12.21000 3.136000  2.812000       4.055000  
1 1 1 5  25 41 o 46.87000 1.055000  46.60000 1.470000  47.14000 1.514000  -0.5322000     2.110000  
1 1 1 5  26 0  o 56.02000 0.7341000 56.02000 0.7341000 56.02000 0.7341000 0.000000       0.000000  
1 1 1 5  26 1  o 92.22000 0.7865000 92.18000 1.112000  92.25000 1.112000  -0.7499000E-01 1.573000  
1 1 1 5  26 2  o 93.39000 0.7956000 93.32000 1.125000  93.45000 1.125000  -0.1300000     1.591000  
1 1 1 5  26 3  o 81.98000 0.7614000 82.61000 1.009000  81.35000 1.141000  1.261000       1.523000  
1 1 1 5  26 4  o 37.47000 0.4321000 37.52000 0.6226000 37.43000 0.5993000 0.9009000E-01  0.8642000 
1 1 1 5  26 5  o 82.07000 0.7079000 81.80000 1.001000  82.35000 1.001000  -0.5460000     1.416000  
1 1 1 5  26 6  o 10.60000 1.001000  10.99000 1.544000  10.22000 1.276000  0.7687000      2.003000  
1 1 1 5  26 7  o 80.97000 0.8677000 79.19000 0.9725000 82.75000 1.437000  -3.563000      1.735000  
1 1 1 5  26 8  o 20.95000 0.5365000 20.76000 0.7402000 21.13000 0.7769000 -0.3707000     1.073000  
1 1 1 5  26 9  f 33.78000 0.4754000 33.54000 0.6951000 34.02000 0.6486000 -0.4813000     0.9507000 
1 1 1 5  26 10 o 38.04000 0.5396000 38.04000 0.8546000 38.04000 0.6590000 0.4482000E-02  1.079000  
1 1 1 5  26 11 o 44.46000 0.4592000 44.27000 0.6706000 44.64000 0.6274000 -0.3672000     0.9183000 
1 1 1 5  26 12 o 50.46000 0.6168000 48.38000 0.8059000 52.55000 0.9338000 -4.170000      1.234000  
1 1 1 5  26 13 o 76.75000 0.7153000 76.72000 0.9496000 76.78000 1.070000  -0.5212000E-01 1.431000  
1 1 1 5  26 14 o 28.32000 0.5157000 28.89000 0.8884000 27.75000 0.5241000 1.137000       1.031000  
1 1 1 5  26 15 o 45.39000 0.5838000 45.74000 0.9291000 45.04000 0.7072000 0.7064000      1.168000  
1 1 1 5  26 16 o 26.79000 0.5870000 25.25000 0.9362000 28.33000 0.7084000 -3.083000      1.174000  
1 1 1 5  26 17 o 43.38000 0.6629000 42.50000 0.9102000 44.26000 0.9639000 -1.757000      1.326000  
1 1 1 5  26 18 o 77.62000 0.9648000 77.35000 1.353000  77.90000 1.376000  -0.5509000     1.930000  
1 1 1 5  26 19 o 40.97000 0.6574000 40.60000 0.9068000 41.34000 0.9520000 -0.7379000     1.315000  
1 1 1 5  26 20 o 36.91000 0.6469000 36.64000 0.8888000 37.18000 0.9402000 -0.5399000     1.294000  
1 1 1 5  26 21 o 43.94000 0.6763000 44.45000 0.9395000 43.43000 0.9732000 1.018000       1.353000  
1 1 1 5  26 22 o 17.02000 0.9619000 17.45000 1.236000  16.60000 1.474000  0.8517000      1.924000  
1 1 1 5  26 23 f 12.07000 1.365000  12.67000 1.671000  11.46000 2.159000  1.208000       2.730000  
1 1 1 5  26 24 o 28.45000 0.7115000 29.50000 0.9471000 27.39000 1.062000  2.110000       1.423000  
1 1 1 5  26 25 o 30.70000 0.7029000 31.24000 0.9595000 30.15000 1.028000  1.092000       1.406000  
1 1 1 5  26 26 o 30.58000 1.473000  ?        ?         30.58000 1.473000  ?              ?         
1 1 1 5  26 27 o 13.47000 2.757000  ?        ?         13.47000 2.757000  ?              ?         
1 1 1 5  26 28 o 41.08000 0.9775000 41.61000 1.379000  40.54000 1.386000  1.077000       1.955000  
1 1 1 5  26 29 o 16.20000 1.565000  16.82000 2.054000  15.58000 2.363000  1.236000       3.131000  
1 1 1 5  26 30 o 7.600000 1.851000  6.869000 2.556000  8.331000 2.677000  -1.462000      3.701000  
1 1 1 5  26 31 o 6.624000 1.827000  6.944000 2.586000  6.305000 2.581000  0.6385000      3.654000  
1 1 1 5  26 32 o 37.75000 0.7054000 37.53000 0.9774000 37.98000 1.017000  -0.4425000     1.411000  
1 1 1 5  26 33 o 15.47000 1.186000  15.12000 1.654000  15.82000 1.700000  -0.6977000     2.372000  
1 1 1 5  26 34 o 10.90000 1.718000  10.21000 2.501000  11.59000 2.356000  -1.378000      3.436000  
1 1 1 5  26 35 o 41.82000 0.7276000 41.37000 1.017000  42.27000 1.040000  -0.8988000     1.455000  
1 1 1 5  26 36 o 12.89000 1.542000  12.77000 2.085000  13.00000 2.272000  -0.2314000     3.083000  
1 1 1 5  26 37 o 9.585000 1.854000  11.23000 2.422000  7.941000 2.808000  3.288000       3.708000  
1 1 1 5  26 38 o 29.10000 0.8046000 28.14000 1.119000  30.05000 1.156000  -1.917000      1.609000  
1 1 1 5  26 39 o 18.21000 1.559000  16.32000 2.341000  20.10000 2.058000  -3.772000      3.117000  
1 1 1 5  26 40 o 23.42000 1.842000  ?        ?         23.42000 1.842000  ?              ?         
1 1 1 5  27 0  o 34.02000 0.6197000 34.02000 0.6197000 34.02000 0.6197000 0.000000       0.000000  
1 1 1 5  27 1  o 157.9000 1.322000  157.7000 1.867000  158.0000 1.871000  -0.3172000     2.643000  
1 1 1 5  27 2  o 72.10000 0.6347000 71.94000 0.8972000 72.27000 0.8981000 -0.3254000     1.269000  
1 1 1 5  27 3  o 16.87000 0.5892000 17.84000 0.8078000 15.89000 0.8578000 1.946000       1.178000  
1 1 1 5  27 4  o 24.05000 0.4641000 24.24000 0.6618000 23.85000 0.6508000 0.3888000      0.9282000 
1 1 1 5  27 5  o 13.62000 0.7640000 12.31000 1.142000  14.92000 1.016000  -2.616000      1.528000  
1 1 1 5  27 6  o 56.00000 0.5649000 55.46000 0.8573000 56.54000 0.7360000 -1.083000      1.130000  
1 1 1 5  27 7  o 45.33000 0.5383000 45.43000 0.7694000 45.23000 0.7530000 0.2027000      1.077000  
1 1 1 5  27 8  o 40.39000 0.5808000 40.23000 0.7150000 40.55000 0.9154000 -0.3222000     1.162000  
1 1 1 5  27 9  o 40.41000 0.5495000 40.45000 0.8619000 40.37000 0.6818000 0.8019000E-01  1.099000  
1 1 1 5  27 10 o 11.50000 0.9676000 11.97000 1.514000  11.02000 1.205000  0.9489000      1.935000  
1 1 1 5  27 11 o 31.11000 0.4952000 30.70000 0.7589000 31.52000 0.6365000 -0.8231000     0.9905000 
1 1 1 5  27 12 f 3.282000 1.089000  3.514000 1.638000  3.050000 1.437000  0.4639000      2.178000  
1 1 1 5  27 13 o 8.359000 1.075000  9.459000 1.498000  7.260000 1.543000  2.198000       2.150000  
1 1 1 5  27 14 o 39.28000 0.4258000 40.23000 0.6380000 38.34000 0.5640000 1.884000       0.8516000 
1 1 1 5  27 15 o 73.93000 0.7906000 73.49000 1.294000  74.37000 0.9081000 -0.8736000     1.581000  
1 1 1 5  27 16 o 44.70000 0.6463000 44.94000 0.9336000 44.46000 0.8940000 0.4863000      1.293000  
1 1 1 5  27 17 o 33.84000 0.5141000 33.08000 0.8715000 34.60000 0.5455000 -1.522000      1.028000  
1 1 1 5  27 18 o 18.74000 0.8340000 17.87000 1.164000  19.61000 1.195000  -1.742000      1.668000  
1 1 1 5  27 19 o 17.88000 0.9021000 18.59000 1.143000  17.17000 1.396000  1.417000       1.804000  
1 1 1 5  27 20 o 34.37000 0.6555000 34.00000 0.8923000 34.75000 0.9604000 -0.7463000     1.311000  
1 1 1 5  27 21 o 30.57000 0.6774000 30.36000 0.9119000 30.79000 1.002000  -0.4323000     1.355000  
1 1 1 5  27 22 o 32.11000 0.6810000 31.19000 0.9301000 33.02000 0.9949000 -1.824000      1.362000  
1 1 1 5  27 23 o 12.58000 1.349000  13.01000 1.728000  12.15000 2.072000  0.8603000      2.697000  
1 1 1 5  27 24 o 36.43000 0.6787000 36.74000 0.9275000 36.12000 0.9910000 0.6217000      1.357000  
1 1 1 5  27 25 o 35.75000 0.9361000 35.93000 1.274000  35.57000 1.372000  0.3555000      1.872000  
1 1 1 5  27 26 o 28.72000 0.7271000 29.10000 0.9961000 28.35000 1.059000  0.7450000      1.454000  
1 1 1 5  27 27 o 11.81000 2.100000  10.78000 3.036000  12.83000 2.901000  -2.051000      4.199000  
1 1 1 5  27 28 o 19.59000 0.9663000 19.71000 1.295000  19.47000 1.434000  0.2329000      1.933000  
1 1 1 5  27 29 o 20.84000 0.9279000 22.23000 1.176000  19.45000 1.436000  2.780000       1.856000  
1 1 1 5  27 30 o 52.14000 0.9314000 52.63000 1.518000  51.64000 1.080000  0.9863000      1.863000  
1 1 1 5  27 31 o 24.11000 1.037000  22.96000 1.237000  25.26000 1.665000  -2.300000      2.075000  
1 1 1 5  27 32 o 16.42000 1.444000  16.44000 1.585000  16.40000 2.414000  0.4525000E-01  2.888000  
1 1 1 5  27 33 o 23.70000 0.8681000 22.88000 1.247000  24.53000 1.208000  -1.644000      1.736000  
1 1 1 5  27 34 o 5.947000 1.768000  6.416000 2.572000  5.479000 2.427000  0.9367000      3.536000  
1 1 1 5  27 35 o 12.49000 1.612000  12.22000 2.271000  12.76000 2.288000  -0.5429000     3.224000  
1 1 1 5  27 36 o 37.55000 0.7312000 37.03000 1.009000  38.07000 1.059000  -1.048000      1.462000  
1 1 1 5  27 37 o 6.006000 1.873000  5.704000 2.455000  6.309000 2.828000  -0.6043000     3.745000  
1 1 1 5  27 38 o 8.865000 2.300000  8.685000 3.220000  9.045000 3.284000  -0.3597000     4.599000  
1 1 1 5  28 0  o 14.34000 1.280000  14.34000 1.280000  14.34000 1.280000  0.000000       0.000000  
1 1 1 5  28 1  o 53.78000 0.5080000 54.16000 0.7223000 53.40000 0.7147000 0.7637000      1.016000  
1 1 1 5  28 2  o 29.48000 0.4362000 29.79000 0.6158000 29.16000 0.6181000 0.6371000      0.8725000 
1 1 1 5  28 3  o 29.35000 0.4372000 29.32000 0.6258000 29.38000 0.6107000 -0.5619000E-01 0.8744000 
1 1 1 5  28 4  o 68.29000 0.6070000 67.68000 0.8540000 68.91000 0.8630000 -1.226000      1.214000  
1 1 1 5  28 5  o 69.53000 0.6160000 70.05000 0.8792000 69.00000 0.8632000 1.053000       1.232000  
1 1 1 5  28 6  o 21.61000 0.5023000 22.29000 0.7140000 20.93000 0.7069000 1.364000       1.005000  
1 1 1 5  28 7  f 29.27000 0.5293000 29.24000 0.8725000 29.30000 0.5995000 -0.6662000E-01 1.059000  
1 1 1 5  28 8  o 65.50000 0.8324000 65.20000 1.161000  65.81000 1.193000  -0.6162000     1.665000  
1 1 1 5  28 9  o 27.54000 0.5292000 27.77000 0.7963000 27.32000 0.6971000 0.4543000      1.058000  
1 1 1 5  28 10 o 48.92000 0.6093000 48.58000 0.8099000 49.26000 0.9105000 -0.6815000     1.219000  
1 1 1 5  28 11 o 25.55000 0.4562000 25.96000 0.6842000 25.14000 0.6035000 0.8150000      0.9124000 
1 1 1 5  28 12 o 65.48000 0.5854000 65.48000 0.8394000 65.49000 0.8161000 -0.3891000E-02 1.171000  
1 1 1 5  28 13 o 20.55000 0.4919000 21.22000 0.7606000 19.87000 0.6241000 1.343000       0.9839000 
1 1 1 5  28 14 o 35.56000 0.4659000 36.79000 0.7617000 34.32000 0.5366000 2.464000       0.9317000 
1 1 1 5  28 15 o 33.42000 0.6959000 33.42000 0.6959000 ?        ?         ?              ?         
1 1 1 5  28 16 o 25.47000 0.6286000 25.74000 0.9534000 25.20000 0.8194000 0.5410000      1.257000  
1 1 1 5  28 17 o 26.63000 0.5881000 25.98000 0.9449000 27.28000 0.7005000 -1.301000      1.176000  
1 1 1 5  28 18 o 32.97000 0.6588000 32.20000 0.9055000 33.73000 0.9570000 -1.530000      1.318000  
1 1 1 5  28 19 o 14.17000 1.157000  14.27000 1.549000  14.06000 1.719000  0.2133000      2.314000  
1 1 1 5  28 20 o 40.95000 0.6795000 41.57000 0.9450000 40.33000 0.9766000 1.239000       1.359000  
1 1 1 5  28 21 o 16.73000 1.022000  16.74000 1.368000  16.72000 1.518000  0.2011000E-01  2.043000  
1 1 1 5  28 22 f 40.73000 0.6813000 40.42000 0.9409000 41.03000 0.9854000 -0.6129000     1.363000  
1 1 1 5  28 23 o 6.533000 1.767000  5.708000 2.356000  7.358000 2.636000  -1.651000      3.535000  
1 1 1 5  28 24 o 16.97000 1.465000  17.94000 1.787000  15.99000 2.322000  1.955000       2.930000  
1 1 1 5  28 25 o 27.40000 0.7632000 26.35000 1.064000  28.46000 1.094000  -2.116000      1.526000  
1 1 1 5  28 26 o 18.69000 1.527000  20.59000 1.874000  16.79000 2.411000  3.795000       3.054000  
1 1 1 5  28 27 o 6.418000 1.775000  5.481000 2.339000  7.355000 2.670000  -1.875000      3.549000  
1 1 1 5  28 28 o 31.90000 0.7103000 33.04000 0.9651000 30.75000 1.043000  2.288000       1.421000  
1 1 1 5  28 29 o 17.37000 1.030000  17.27000 1.407000  17.46000 1.505000  -0.1810000     2.060000  
1 1 1 5  28 30 o 20.03000 0.9484000 20.38000 1.273000  19.68000 1.406000  0.7020000      1.897000  
1 1 1 5  28 31 f 8.168000 1.660000  10.85000 2.289000  5.486000 2.405000  5.364000       3.320000  
1 1 1 5  28 32 o 16.83000 1.113000  16.64000 1.554000  17.01000 1.595000  -0.3632000     2.227000  
1 1 1 5  28 33 o 25.36000 0.8353000 24.72000 1.172000  26.00000 1.191000  -1.271000      1.671000  
1 1 1 5  28 34 o 28.26000 0.9995000 27.83000 1.614000  28.70000 1.179000  -0.8730000     1.999000  
1 1 1 5  28 35 o 11.83000 2.339000  11.37000 3.229000  12.29000 3.385000  -0.9264000     4.678000  
1 1 1 5  28 36 o 28.61000 1.589000  28.61000 1.589000  ?        ?         ?              ?         
1 1 1 5  28 37 o 45.39000 1.087000  45.28000 1.504000  45.51000 1.570000  -0.2334000     2.174000  
1 1 1 5  29 0  o 31.05000 0.6243000 31.05000 0.6243000 31.05000 0.6243000 0.000000       0.000000  
1 1 1 5  29 1  o 36.84000 0.4412000 37.25000 0.6280000 36.43000 0.6200000 0.8195000      0.8825000 
1 1 1 5  29 2  o 70.11000 0.6224000 70.05000 0.8814000 70.16000 0.8792000 -0.1098000     1.245000  
1 1 1 5  29 3  o 52.08000 0.5038000 52.57000 0.7197000 51.58000 0.7052000 0.9887000      1.008000  
1 1 1 5  29 4  o 17.39000 0.6121000 17.75000 0.8579000 17.03000 0.8734000 0.7144000      1.224000  
1 1 1 5  29 5  o 88.78000 0.7650000 89.82000 1.094000  87.74000 1.069000  2.082000       1.530000  
1 1 1 5  29 6  o 47.85000 0.5154000 48.07000 0.7814000 47.62000 0.6724000 0.4510000      1.031000  
1 1 1 5  29 7  o 56.99000 0.8611000 58.08000 1.504000  55.91000 0.8398000 2.170000       1.722000  
1 1 1 5  29 8  o 66.73000 0.7842000 67.80000 1.010000  65.65000 1.200000  2.147000       1.568000  
1 1 1 5  29 9  o 44.02000 0.7867000 44.90000 0.7992000 43.14000 1.355000  1.759000       1.573000  
1 1 1 5  29 10 o 53.59000 0.5457000 53.98000 0.7374000 53.20000 0.8046000 0.7736000      1.091000  
1 1 1 5  29 11 o 16.62000 0.6173000 16.86000 0.9502000 16.39000 0.7883000 0.4658000      1.235000  
1 1 1 5  29 12 o 40.07000 0.4437000 40.33000 0.6562000 39.80000 0.5973000 0.5325000      0.8874000 
1 1 1 5  29 13 o 12.54000 0.7587000 12.42000 1.211000  12.67000 0.9149000 -0.2539000     1.517000  
1 1 1 5  29 14 o 23.93000 0.5566000 23.93000 0.8880000 23.93000 0.6715000 -0.6657000E-02 1.113000  
1 1 1 5  29 15 o 39.88000 0.7734000 39.44000 0.7793000 40.32000 1.336000  -0.8868000     1.547000  
1 1 1 5  29 16 o 14.69000 1.211000  12.92000 1.471000  16.46000 1.925000  -3.542000      2.422000  
1 1 1 5  29 17 o 28.79000 0.8502000 30.08000 0.9321000 27.49000 1.422000  2.599000       1.700000  
1 1 1 5  29 18 o 26.65000 0.8961000 27.72000 0.9747000 25.58000 1.504000  2.133000       1.792000  
1 1 1 5  29 19 o 28.28000 0.7281000 27.72000 0.9974000 28.83000 1.061000  -1.111000      1.456000  
1 1 1 5  29 20 o 26.85000 0.7444000 25.91000 1.039000  27.78000 1.066000  -1.876000      1.489000  
1 1 1 5  29 21 o 35.12000 0.7003000 36.14000 0.9560000 34.10000 1.024000  2.045000       1.401000  
1 1 1 5  29 22 o 38.77000 0.8629000 36.85000 0.9661000 40.69000 1.430000  -3.840000      1.726000  
1 1 1 5  29 23 o 37.03000 0.9836000 37.31000 1.328000  36.76000 1.451000  0.5468000      1.967000  
1 1 1 5  29 24 f 23.18000 1.057000  24.24000 1.658000  22.12000 1.310000  2.127000       2.113000  
1 1 1 5  29 25 o 7.467000 2.129000  8.324000 3.129000  6.610000 2.887000  1.713000       4.258000  
1 1 1 5  29 26 o 28.81000 0.7428000 28.47000 1.018000  29.16000 1.082000  -0.6886000     1.486000  
1 1 1 5  29 27 o 31.45000 0.7264000 31.74000 0.9938000 31.15000 1.060000  0.5956000      1.453000  
1 1 1 5  29 28 o 19.15000 0.9806000 19.66000 1.304000  18.64000 1.465000  1.017000       1.961000  
1 1 1 5  29 29 o 20.87000 0.9227000 20.71000 1.257000  21.03000 1.351000  -0.3214000     1.845000  
1 1 1 5  29 30 o 21.55000 0.9143000 22.17000 1.208000  20.94000 1.372000  1.228000       1.829000  
1 1 1 5  29 31 o 23.54000 0.8764000 23.98000 1.152000  23.10000 1.321000  0.8719000      1.753000  
1 1 1 5  29 32 o 14.67000 1.303000  14.48000 1.763000  14.86000 1.918000  -0.3731000     2.605000  
1 1 1 5  29 33 o 12.10000 1.601000  12.07000 2.154000  12.13000 2.369000  -0.5725000E-01 3.202000  
1 1 1 5  29 34 o 7.146000 1.872000  5.300000 2.386000  8.992000 2.884000  -3.692000      3.743000  
1 1 1 5  29 35 o 14.62000 2.044000  18.54000 2.230000  10.70000 3.427000  7.839000       4.089000  
1 1 1 5  29 36 o 23.31000 1.379000  22.42000 1.960000  24.20000 1.941000  -1.780000      2.758000  
1 1 1 5  30 0  o 128.8000 1.535000  128.8000 1.535000  128.8000 1.535000  0.000000       0.000000  
1 1 1 5  30 1  o 31.64000 0.4549000 31.89000 0.6460000 31.40000 0.6408000 0.4961000      0.9099000 
1 1 1 5  30 2  o 35.28000 0.4465000 36.08000 0.6337000 34.48000 0.6291000 1.603000       0.8929000 
1 1 1 5  30 3  o 48.82000 0.5235000 49.13000 0.7844000 48.51000 0.6933000 0.6299000      1.047000  
1 1 1 5  30 4  o 69.96000 0.6707000 69.67000 0.8822000 70.24000 1.010000  -0.5634000     1.341000  
1 1 1 5  30 5  o 30.91000 0.4799000 31.86000 0.7242000 29.95000 0.6300000 1.911000       0.9599000 
1 1 1 5  30 6  o 47.37000 0.6098000 47.14000 0.9512000 47.60000 0.7632000 -0.4606000     1.220000  
1 1 1 5  30 7  o 20.17000 0.7513000 20.66000 1.297000  19.68000 0.7589000 0.9763000      1.503000  
1 1 1 5  30 8  o 12.74000 1.153000  13.43000 1.881000  12.06000 1.335000  1.363000       2.307000  
1 1 1 5  30 9  o 56.92000 0.6678000 57.11000 0.7704000 56.74000 1.091000  0.3713000      1.336000  
1 1 1 5  30 10 o 66.03000 0.6389000 66.34000 0.8557000 65.72000 0.9491000 0.6201000      1.278000  
1 1 1 5  30 11 o 17.45000 0.6345000 18.68000 0.8865000 16.22000 0.9081000 2.465000       1.269000  
1 1 1 5  30 12 o 5.096000 1.364000  5.359000 2.061000  4.833000 1.789000  0.5253000      2.729000  
1 1 1 5  30 13 o 7.736000 1.388000  6.796000 2.287000  8.676000 1.575000  -1.880000      2.777000  
1 1 1 5  30 14 o 15.75000 0.8869000 15.13000 1.278000  16.37000 1.230000  -1.244000      1.774000  
1 1 1 5  30 15 o 31.81000 0.7705000 31.09000 0.8108000 32.54000 1.310000  -1.455000      1.541000  
1 1 1 5  30 16 o 25.88000 0.8637000 26.14000 0.8911000 25.62000 1.480000  0.5180000      1.727000  
1 1 1 5  30 17 o 13.07000 1.522000  12.53000 1.679000  13.61000 2.538000  -1.086000      3.043000  
1 1 1 5  30 18 o 46.05000 0.8398000 46.07000 0.8572000 46.02000 1.444000  0.4238000E-01  1.680000  
1 1 1 5  30 19 o 8.980000 1.959000  9.653000 2.417000  8.307000 3.083000  1.346000       3.918000  
1 1 1 5  30 20 o 18.31000 1.221000  18.59000 1.341000  18.03000 2.042000  0.5638000      2.443000  
1 1 1 5  30 21 o 19.34000 1.298000  18.90000 1.772000  19.78000 1.897000  -0.8763000     2.596000  
1 1 1 5  30 22 o 40.09000 0.9895000 39.88000 1.344000  40.30000 1.453000  -0.4189000     1.979000  
1 1 1 5  30 23 f 7.269000 2.119000  6.497000 2.840000  8.040000 3.147000  -1.542000      4.239000  
1 1 1 5  30 24 o 25.81000 1.000000  25.85000 1.119000  25.76000 1.657000  0.8437000E-01  2.000000  
1 1 1 5  30 25 o 5.648000 1.687000  6.439000 2.521000  4.857000 2.243000  1.582000       3.374000  
1 1 1 5  30 26 o 15.18000 1.241000  15.12000 1.675000  15.24000 1.832000  -0.1177000     2.482000  
1 1 1 5  30 27 o 15.13000 1.230000  15.07000 1.651000  15.20000 1.824000  -0.1264000     2.460000  
1 1 1 5  30 28 o 18.26000 1.057000  18.81000 1.375000  17.72000 1.605000  1.088000       2.113000  
1 1 1 5  30 29 o 26.45000 0.8147000 26.69000 1.090000  26.21000 1.211000  0.4759000      1.629000  
1 1 1 5  30 30 o 24.05000 0.8696000 24.29000 1.160000  23.81000 1.296000  0.4746000      1.739000  
1 1 1 5  30 31 o 14.70000 1.348000  14.50000 1.824000  14.90000 1.984000  -0.4034000     2.695000  
1 1 1 5  30 32 o 20.66000 1.007000  20.29000 1.368000  21.02000 1.478000  -0.7360000     2.014000  
1 1 1 5  30 33 o 30.92000 0.8033000 30.51000 1.092000  31.33000 1.179000  -0.8239000     1.607000  
1 1 1 5  30 34 o 38.27000 1.061000  38.40000 1.438000  38.15000 1.560000  0.2474000      2.122000  
1 1 1 5  30 35 o 25.07000 1.831000  ?        ?         25.07000 1.831000  ?              ?         
1 1 1 5  31 0  o 4.027000 2.296000  4.027000 2.296000  4.027000 2.296000  0.000000       0.000000  
1 1 1 5  31 1  o 68.23000 0.6163000 68.67000 0.8751000 67.78000 0.8682000 0.8915000      1.233000  
1 1 1 5  31 2  o 25.65000 0.5494000 27.14000 0.8346000 24.16000 0.7147000 2.981000       1.099000  
1 1 1 5  31 3  o 53.99000 0.5585000 54.47000 0.7437000 53.52000 0.8333000 0.9589000      1.117000  
1 1 1 5  31 4  o 24.19000 0.5627000 24.75000 0.8026000 23.63000 0.7888000 1.128000       1.125000  
1 1 1 5  31 5  o 24.98000 0.6278000 27.63000 0.9232000 22.32000 0.8511000 5.311000       1.256000  
1 1 1 5  31 6  o 56.73000 0.6243000 56.87000 0.9051000 56.58000 0.8601000 0.2916000      1.249000  
1 1 1 5  31 7  o 38.60000 0.5911000 38.42000 0.8036000 38.78000 0.8671000 -0.3608000     1.182000  
1 1 1 5  31 8  o 45.24000 0.6092000 45.56000 0.8076000 44.93000 0.9123000 0.6271000      1.218000  
1 1 1 5  31 9  o 37.30000 0.7542000 36.58000 0.7801000 38.01000 1.291000  -1.425000      1.508000  
1 1 1 5  31 10 o 47.00000 0.8092000 46.78000 0.8240000 47.22000 1.393000  -0.4378000     1.618000  
1 1 1 5  31 11 o 7.730000 1.854000  6.625000 2.329000  8.836000 2.885000  -2.210000      3.707000  
1 1 1 5  31 12 o 28.52000 0.8162000 28.99000 0.8482000 28.05000 1.395000  0.9399000      1.632000  
1 1 1 5  31 13 o 34.77000 0.6081000 34.65000 0.8039000 34.88000 0.9125000 -0.2248000     1.216000  
1 1 1 5  31 14 o 24.19000 0.8880000 24.11000 0.9491000 24.28000 1.501000  -0.1687000     1.776000  
1 1 1 5  31 15 o 15.96000 1.289000  16.64000 1.293000  15.28000 2.231000  1.355000       2.579000  
1 1 1 5  31 16 o 11.84000 1.720000  13.68000 1.550000  10.00000 3.071000  3.682000       3.440000  
1 1 1 5  31 17 o 23.16000 0.9925000 23.37000 0.9966000 22.94000 1.717000  0.4280000      1.985000  
1 1 1 5  31 18 o 47.06000 0.8489000 46.63000 0.8507000 47.50000 1.469000  -0.8674000     1.698000  
1 1 1 5  31 19 o 16.47000 1.266000  16.56000 1.340000  16.39000 2.149000  0.1691000      2.533000  
1 1 1 5  31 20 o 37.59000 0.9586000 37.30000 1.313000  37.88000 1.398000  -0.5855000     1.917000  
1 1 1 5  31 21 o 8.754000 2.152000  9.282000 3.002000  8.226000 3.085000  1.056000       4.304000  
1 1 1 5  31 22 o 18.32000 2.168000  18.32000 2.168000  ?        ?         ?              ?         
1 1 1 5  31 23 o 30.50000 0.9247000 29.10000 1.059000  31.91000 1.516000  -2.816000      1.849000  
1 1 1 5  31 24 o 12.24000 1.557000  10.89000 2.344000  13.60000 2.051000  -2.714000      3.115000  
1 1 1 5  31 25 o 15.68000 1.252000  15.82000 1.653000  15.54000 1.882000  0.2777000      2.504000  
1 1 1 5  31 26 o 39.60000 0.7215000 39.42000 0.9882000 39.78000 1.052000  -0.3604000     1.443000  
1 1 1 5  31 27 o 10.28000 1.764000  8.101000 2.630000  12.47000 2.353000  -4.365000      3.528000  
1 1 1 5  31 28 o 15.88000 1.275000  17.58000 1.490000  14.19000 2.069000  3.388000       2.550000  
1 1 1 5  31 29 o 8.142000 1.946000  8.010000 2.677000  8.275000 2.824000  -0.2643000     3.891000  
1 1 1 5  31 30 o 11.43000 1.755000  12.34000 2.200000  10.53000 2.736000  1.809000       3.511000  
1 1 1 5  31 31 o 27.84000 0.8387000 27.28000 1.142000  28.39000 1.228000  -1.111000      1.677000  
1 1 1 5  31 32 o 11.47000 2.073000  11.00000 2.484000  11.93000 3.318000  -0.9308000     4.145000  
1 1 1 5  31 33 o 12.80000 2.142000  14.29000 2.656000  11.30000 3.360000  2.990000       4.283000  
1 1 1 5  32 0  o 4.145000 2.367000  4.145000 2.367000  4.145000 2.367000  0.000000       0.000000  
1 1 1 5  32 1  o 32.43000 0.4749000 32.47000 0.6707000 32.38000 0.6725000 0.9801000E-01  0.9498000 
1 1 1 5  32 2  o 22.28000 0.5862000 21.88000 0.8139000 22.68000 0.8440000 -0.8000000     1.172000  
1 1 1 5  32 3  o 43.61000 0.5467000 44.00000 0.7811000 43.22000 0.7652000 0.7769000      1.093000  
1 1 1 5  32 4  o 15.40000 0.9140000 16.72000 1.330000  14.07000 1.254000  2.651000       1.828000  
1 1 1 5  32 5  o 33.03000 0.9201000 32.63000 1.682000  33.42000 0.7469000 -0.7836000     1.840000  
1 1 1 5  32 6  o 36.36000 1.069000  36.36000 1.069000  ?        ?         ?              ?         
1 1 1 5  32 7  o 31.35000 0.7893000 30.79000 0.8398000 31.92000 1.337000  -1.127000      1.579000  
1 1 1 5  32 8  o 19.56000 1.025000  20.04000 1.079000  19.09000 1.742000  0.9443000      2.049000  
1 1 1 5  32 9  o 15.36000 1.209000  14.15000 1.461000  16.58000 1.926000  -2.432000      2.417000  
1 1 1 5  32 10 o 35.87000 0.7803000 35.64000 0.8155000 36.11000 1.331000  -0.4707000     1.561000  
1 1 1 5  32 11 o 41.19000 0.7983000 40.61000 0.8159000 41.77000 1.373000  -1.160000      1.597000  
1 1 1 5  32 12 o 34.89000 0.7852000 34.41000 0.8349000 35.36000 1.330000  -0.9579000     1.570000  
1 1 1 5  32 13 o 7.029000 1.761000  8.052000 2.351000  6.007000 2.624000  2.045000       3.523000  
1 1 1 5  32 14 o 59.29000 0.9351000 59.47000 0.9469000 59.11000 1.613000  0.3581000      1.870000  
1 1 1 5  32 15 o 9.832000 1.826000  8.823000 2.320000  10.84000 2.821000  -2.018000      3.653000  
1 1 1 5  32 16 o 13.87000 1.491000  14.47000 1.512000  13.27000 2.571000  1.199000       2.982000  
1 1 1 5  32 17 o 14.62000 1.441000  15.36000 1.450000  13.87000 2.490000  1.483000       2.882000  
1 1 1 5  32 18 o 23.43000 0.9435000 22.73000 1.046000  24.12000 1.571000  -1.387000      1.887000  
1 1 1 5  32 19 o 11.10000 2.055000  10.08000 2.972000  12.13000 2.840000  -2.044000      4.111000  
1 1 1 5  32 20 o 25.96000 0.9573000 24.51000 1.044000  27.42000 1.605000  -2.907000      1.915000  
1 1 1 5  32 21 o 17.15000 1.950000  17.15000 1.950000  ?        ?         ?              ?         
1 1 1 5  32 22 o 18.09000 1.368000  18.97000 1.411000  17.22000 2.345000  1.758000       2.736000  
1 1 1 5  32 23 o 17.67000 1.300000  16.61000 1.558000  18.72000 2.082000  -2.101000      2.600000  
1 1 1 5  32 24 o 26.47000 1.021000  27.47000 1.103000  25.47000 1.718000  2.000000       2.042000  
1 1 1 5  32 25 o 38.51000 0.7344000 36.41000 1.010000  40.60000 1.066000  -4.192000      1.469000  
1 1 1 5  32 26 o 12.00000 1.670000  11.79000 2.316000  12.21000 2.407000  -0.4211000     3.340000  
1 1 1 5  32 27 o 19.68000 1.047000  19.21000 1.435000  20.14000 1.525000  -0.9368000     2.094000  
1 1 1 5  32 28 o 18.72000 1.120000  17.02000 1.630000  20.42000 1.538000  -3.401000      2.241000  
1 1 1 5  32 29 o 41.39000 0.7647000 40.97000 1.055000  41.81000 1.108000  -0.8417000     1.529000  
1 1 1 5  32 30 o 9.363000 2.000000  8.540000 2.785000  10.19000 2.872000  -1.647000      4.001000  
1 1 1 5  32 31 o 13.94000 2.041000  12.99000 2.815000  14.89000 2.956000  -1.896000      4.082000  
1 1 1 5  32 32 o 31.80000 1.095000  31.49000 1.465000  32.11000 1.628000  -0.6180000     2.190000  
1 1 1 5  33 0  o 2.634000 1.808000  2.634000 1.808000  2.634000 1.808000  0.000000       0.000000  
1 1 1 5  33 1  o 21.25000 0.6269000 21.71000 0.8320000 20.79000 0.9379000 0.9159000      1.254000  
1 1 1 5  33 2  o 18.49000 0.7941000 17.81000 1.108000  19.17000 1.138000  -1.360000      1.588000  
1 1 1 5  33 3  o 11.73000 1.333000  11.62000 1.965000  11.84000 1.801000  -0.2196000     2.665000  
1 1 1 5  33 4  o 19.28000 0.9438000 19.70000 1.494000  18.85000 1.154000  0.8459000      1.888000  
1 1 1 5  33 5  o 23.17000 0.9535000 23.07000 1.368000  23.27000 1.328000  -0.1993000     1.907000  
1 1 1 5  33 6  o 28.91000 0.7982000 28.74000 0.8663000 29.08000 1.341000  -0.3353000     1.596000  
1 1 1 5  33 7  o 19.36000 1.023000  19.58000 1.119000  19.14000 1.713000  0.4420000      2.046000  
1 1 1 5  33 8  o 25.19000 0.8715000 26.58000 0.9145000 23.79000 1.484000  2.793000       1.743000  
1 1 1 5  33 9  o 27.60000 0.8205000 27.15000 0.9099000 28.05000 1.366000  -0.9028000     1.641000  
1 1 1 5  33 10 o 14.35000 1.322000  13.06000 1.645000  15.64000 2.070000  -2.580000      2.644000  
1 1 1 5  33 11 f 14.06000 1.439000  14.48000 1.487000  13.64000 2.463000  0.8419000      2.877000  
1 1 1 5  33 12 o 14.96000 1.330000  14.91000 1.474000  15.02000 2.213000  -0.1060000     2.659000  
1 1 1 5  33 13 o 30.10000 0.8405000 30.00000 0.9015000 30.20000 1.419000  -0.2017000     1.681000  
1 1 1 5  33 14 o 36.15000 0.8097000 36.26000 0.8619000 36.04000 1.371000  0.2160000      1.619000  
1 1 1 5  33 15 o 10.72000 1.801000  8.909000 2.416000  12.53000 2.673000  -3.619000      3.603000  
1 1 1 5  33 16 o 16.99000 1.235000  15.60000 1.484000  18.38000 1.976000  -2.774000      2.471000  
1 1 1 5  33 17 o 19.24000 1.195000  19.64000 1.392000  18.83000 1.942000  0.8114000      2.390000  
1 1 1 5  33 18 o 7.620000 2.104000  6.768000 2.834000  8.472000 3.109000  -1.704000      4.207000  
1 1 1 5  33 19 o 34.41000 0.9704000 33.61000 1.240000  35.21000 1.493000  -1.594000      1.941000  
1 1 1 5  33 20 o 9.961000 3.012000  9.961000 3.012000  ?        ?         ?              ?         
1 1 1 5  33 21 o 24.40000 1.025000  23.97000 1.091000  24.83000 1.734000  -0.8651000     2.049000  
1 1 1 5  33 22 o 26.10000 1.006000  26.62000 1.028000  25.57000 1.729000  1.059000       2.011000  
1 1 1 5  33 23 o 26.38000 0.9962000 25.96000 1.050000  26.79000 1.694000  -0.8273000     1.992000  
1 1 1 5  33 24 o 32.07000 0.9382000 31.28000 1.095000  32.86000 1.524000  -1.577000      1.876000  
1 1 1 5  33 25 o 18.73000 1.328000  17.93000 1.555000  19.54000 2.153000  -1.609000      2.655000  
1 1 1 5  33 26 o 8.747000 2.117000  8.623000 2.723000  8.870000 3.243000  -0.2474000     4.234000  
1 1 1 5  33 27 o 21.90000 0.9782000 21.45000 1.339000  22.34000 1.426000  -0.8947000     1.956000  
1 1 1 5  33 28 o 13.97000 1.486000  12.97000 2.144000  14.97000 2.058000  -2.003000      2.972000  
1 1 1 5  33 29 o 6.834000 1.906000  7.295000 2.717000  6.374000 2.674000  0.9219000      3.812000  
1 1 1 5  33 30 o 14.43000 1.980000  12.75000 2.948000  16.11000 2.644000  -3.361000      3.959000  
1 1 1 5  33 31 o 8.756000 3.362000  ?        ?         8.756000 3.362000  ?              ?         
1 1 1 5  34 0  o 18.81000 1.227000  18.81000 1.227000  18.81000 1.227000  0.000000       0.000000  
1 1 1 5  34 1  o 13.28000 1.160000  13.24000 1.622000  13.33000 1.658000  -0.8941000E-01 2.319000  
1 1 1 5  34 2  o 35.21000 0.9404000 33.94000 1.302000  36.48000 1.357000  -2.541000      1.881000  
1 1 1 5  34 3  o 8.850000 2.265000  9.044000 3.378000  8.655000 3.017000  0.3886000      4.529000  
1 1 1 5  34 4  o 11.30000 2.709000  11.30000 2.709000  ?        ?         ?              ?         
1 1 1 5  34 5  o 20.67000 1.046000  19.96000 1.139000  21.39000 1.755000  -1.431000      2.092000  
1 1 1 5  34 6  o 21.59000 0.9909000 22.44000 1.044000  20.74000 1.684000  1.699000       1.982000  
1 1 1 5  34 7  o 25.98000 0.8780000 26.35000 0.9451000 25.61000 1.480000  0.7476000      1.756000  
1 1 1 5  34 8  f 7.507000 1.898000  6.494000 2.433000  8.521000 2.913000  -2.027000      3.795000  
1 1 1 5  34 9  o 23.89000 0.9306000 23.45000 1.042000  24.33000 1.542000  -0.8806000     1.861000  
1 1 1 5  34 10 o 8.731000 1.954000  8.388000 2.429000  9.075000 3.062000  -0.6867000     3.909000  
1 1 1 5  34 11 o 6.135000 1.805000  6.069000 2.386000  6.200000 2.710000  -0.1310000     3.611000  
1 1 1 5  34 12 o 8.701000 1.934000  9.155000 2.396000  8.247000 3.037000  0.9082000      3.868000  
1 1 1 5  34 13 o 20.25000 1.092000  19.59000 1.230000  20.90000 1.805000  -1.306000      2.185000  
1 1 1 5  34 14 o 29.68000 0.8786000 28.01000 0.9634000 31.35000 1.470000  -3.346000      1.757000  
1 1 1 5  34 15 o 13.54000 1.589000  12.82000 1.888000  14.26000 2.556000  -1.445000      3.178000  
1 1 1 5  34 16 o 56.10000 0.9869000 56.17000 1.142000  56.03000 1.610000  0.1488000      1.974000  
1 1 1 5  34 17 o 8.238000 2.167000  6.988000 2.929000  9.488000 3.195000  -2.500000      4.334000  
1 1 1 5  34 18 o 17.66000 2.052000  17.66000 2.052000  ?        ?         ?              ?         
1 1 1 5  34 19 o 9.765000 2.476000  9.765000 2.476000  ?        ?         ?              ?         
1 1 1 5  34 20 o 36.11000 0.9193000 36.56000 1.060000  35.67000 1.502000  0.8913000      1.839000  
1 1 1 5  34 21 o 47.47000 0.8913000 47.85000 0.9151000 47.09000 1.530000  0.7572000      1.783000  
1 1 1 5  34 22 o 18.79000 1.345000  19.28000 1.379000  18.29000 2.310000  0.9927000      2.691000  
1 1 1 5  34 23 o 21.31000 1.188000  21.69000 1.228000  20.94000 2.033000  0.7495000      2.375000  
1 1 1 5  34 24 o 24.27000 1.047000  23.47000 1.140000  25.07000 1.756000  -1.595000      2.094000  
1 1 1 5  34 25 o 16.75000 1.393000  16.06000 1.598000  17.44000 2.281000  -1.377000      2.786000  
1 1 1 5  34 26 o 33.10000 0.9325000 31.59000 1.096000  34.61000 1.509000  -3.017000      1.865000  
1 1 1 5  34 27 o 26.65000 1.048000  26.93000 1.189000  26.37000 1.727000  0.5526000      2.097000  
1 1 1 5  34 28 o 45.94000 0.9503000 46.48000 1.089000  45.39000 1.558000  1.089000       1.901000  
1 1 1 5  34 29 o 41.10000 1.065000  40.68000 1.445000  41.52000 1.565000  -0.8395000     2.130000  
1 1 1 5  35 4  o 13.18000 2.448000  13.18000 2.448000  ?        ?         ?              ?         
1 1 1 5  35 5  o 17.22000 1.299000  16.73000 1.603000  17.72000 2.045000  -0.9922000     2.598000  
1 1 1 5  35 6  o 36.72000 0.8746000 36.21000 1.041000  37.23000 1.406000  -1.023000      1.749000  
1 1 1 5  35 7  o 24.96000 1.007000  24.06000 1.233000  25.85000 1.591000  -1.794000      2.013000  
1 1 1 5  35 8  o 35.23000 0.8342000 34.96000 0.8779000 35.49000 1.419000  -0.5257000     1.668000  
1 1 1 5  35 9  f 20.10000 1.063000  18.36000 1.294000  21.83000 1.686000  -3.467000      2.125000  
1 1 1 5  35 10 o 8.579000 1.921000  6.650000 2.492000  10.51000 2.923000  -3.857000      3.841000  
1 1 1 5  35 11 o 21.99000 1.005000  21.04000 1.179000  22.93000 1.628000  -1.888000      2.010000  
1 1 1 5  35 12 o 12.96000 1.646000  13.46000 1.755000  12.47000 2.785000  0.9964000      3.291000  
1 1 1 5  35 13 o 30.51000 0.8870000 29.46000 0.9606000 31.57000 1.491000  -2.106000      1.774000  
1 1 1 5  35 14 o 18.79000 1.227000  19.27000 1.309000  18.30000 2.076000  0.9741000      2.454000  
1 1 1 5  35 15 o 21.59000 1.169000  22.02000 1.404000  21.15000 1.870000  0.8710000      2.339000  
1 1 1 5  35 16 o 12.62000 1.955000  14.25000 2.241000  10.98000 3.205000  3.273000       3.910000  
1 1 1 5  35 17 o 11.89000 2.924000  11.89000 2.924000  ?        ?         ?              ?         
1 1 1 5  35 18 o 4.854000 2.225000  4.854000 2.225000  ?        ?         ?              ?         
1 1 1 5  35 19 o 21.75000 1.116000  22.05000 1.191000  21.46000 1.888000  0.5882000      2.232000  
1 1 1 5  35 20 f 25.33000 1.102000  25.33000 1.102000  ?        ?         ?              ?         
1 1 1 5  35 21 o 13.55000 1.676000  12.84000 2.018000  14.25000 2.675000  -1.404000      3.351000  
1 1 1 5  35 22 o 18.98000 1.225000  18.54000 1.417000  19.42000 2.000000  -0.8737000     2.451000  
1 1 1 5  35 23 o 6.406000 1.922000  5.637000 2.423000  7.175000 2.984000  -1.538000      3.844000  
1 1 1 5  35 24 o 44.00000 0.8850000 43.48000 0.9367000 44.51000 1.502000  -1.025000      1.770000  
1 1 1 5  35 25 o 24.97000 1.033000  24.31000 1.172000  25.64000 1.701000  -1.329000      2.066000  
1 1 1 5  35 26 o 28.71000 0.9875000 28.51000 1.067000  28.91000 1.662000  -0.4001000     1.975000  
1 1 1 5  35 27 o 26.31000 1.168000  27.24000 1.540000  25.38000 1.756000  1.854000       2.336000  
1 1 1 5  35 28 o 12.92000 2.072000  11.42000 3.005000  14.42000 2.853000  -2.996000      4.143000  
1 1 1 5  36 3  o 12.70000 2.793000  12.70000 2.793000  ?        ?         ?              ?         
1 1 1 5  36 4  o 10.75000 2.116000  12.72000 2.717000  8.776000 3.245000  3.944000       4.232000  
1 1 1 5  36 5  o 12.12000 1.923000  10.86000 2.537000  13.38000 2.890000  -2.515000      3.846000  
1 1 1 5  36 6  o 5.161000 1.714000  4.502000 2.147000  5.820000 2.673000  -1.318000      3.428000  
1 1 1 5  36 7  o 6.853000 2.006000  6.065000 2.561000  7.641000 3.090000  -1.576000      4.013000  
1 1 1 5  36 8  f 36.63000 0.8968000 36.28000 1.071000  36.97000 1.439000  -0.6899000     1.794000  
1 1 1 5  36 9  o 28.59000 0.9620000 28.35000 1.197000  28.83000 1.506000  -0.4733000     1.924000  
1 1 1 5  36 10 o 27.53000 1.006000  27.94000 1.227000  27.13000 1.596000  0.8115000      2.013000  
1 1 1 5  36 11 o 7.197000 2.041000  7.579000 2.853000  6.816000 2.921000  0.7635000      4.083000  
1 1 1 5  36 12 o 9.544000 2.149000  8.539000 2.892000  10.55000 3.180000  -2.011000      4.298000  
1 1 1 5  36 13 o 12.55000 1.795000  14.09000 1.787000  11.00000 3.113000  3.086000       3.589000  
1 1 1 5  36 14 o 16.17000 1.604000  16.74000 2.145000  15.61000 2.386000  1.133000       3.209000  
1 1 1 5  36 15 o 7.978000 2.092000  8.285000 2.845000  7.671000 3.067000  0.6140000      4.184000  
1 1 1 5  36 16 o 29.05000 1.374000  29.05000 1.374000  ?        ?         ?              ?         
1 1 1 5  36 17 o 6.934000 1.985000  6.025000 2.484000  7.842000 3.098000  -1.817000      3.971000  
1 1 1 5  36 18 o 9.912000 2.000000  9.840000 2.454000  9.984000 3.158000  -0.1442000     4.000000  
1 1 1 5  36 19 o 6.608000 1.907000  6.997000 2.603000  6.219000 2.788000  0.7786000      3.814000  
1 1 1 5  36 20 o 18.06000 1.362000  18.66000 1.425000  17.45000 2.323000  1.207000       2.725000  
1 1 1 5  36 21 o 23.34000 1.079000  22.94000 1.212000  23.73000 1.785000  -0.7881000     2.157000  
1 1 1 5  36 22 o 36.17000 0.8836000 36.55000 0.9551000 35.79000 1.487000  0.7592000      1.767000  
1 1 1 5  36 23 o 24.16000 1.055000  24.03000 1.146000  24.29000 1.772000  -0.2654000     2.110000  
1 1 1 5  36 24 o 20.60000 1.177000  19.54000 1.373000  21.65000 1.912000  -2.110000      2.354000  
1 1 1 5  36 25 o 13.58000 1.748000  13.46000 1.950000  13.70000 2.902000  -0.2435000     3.496000  
1 1 1 5  36 26 o 8.096000 2.226000  7.360000 3.009000  8.831000 3.282000  -1.471000      4.452000  
1 1 1 5  36 27 o 18.15000 2.433000  ?        ?         18.15000 2.433000  ?              ?         
1 1 1 5  37 4  o 23.86000 1.730000  23.86000 1.730000  ?        ?         ?              ?         
1 1 1 5  37 5  o 7.473000 2.169000  7.135000 2.981000  7.811000 3.150000  -0.6768000     4.337000  
1 1 1 5  37 6  o 19.83000 1.307000  16.80000 1.782000  22.86000 1.914000  -6.064000      2.615000  
1 1 1 5  37 7  o 9.606000 2.121000  9.206000 2.755000  10.01000 3.226000  -0.7998000     4.243000  
1 1 1 5  37 8  o 28.15000 0.9999000 28.12000 1.227000  28.18000 1.579000  -0.6787000E-01 2.000000  
1 1 1 5  37 9  o 11.38000 2.021000  10.87000 2.688000  11.89000 3.020000  -1.022000      4.043000  
1 1 1 5  37 10 f 10.12000 2.079000  8.939000 2.852000  11.30000 3.025000  -2.359000      4.157000  
1 1 1 5  37 11 o 9.575000 2.101000  10.01000 2.814000  9.136000 3.119000  0.8788000      4.201000  
1 1 1 5  37 12 o 38.05000 0.9299000 37.80000 1.160000  38.29000 1.453000  -0.4861000     1.860000  
1 1 1 5  37 13 o 8.376000 2.205000  7.808000 3.087000  8.943000 3.150000  -1.135000      4.410000  
1 1 1 5  37 14 f 8.528000 2.482000  9.468000 3.896000  7.587000 3.076000  1.881000       4.964000  
1 1 1 5  37 15 o 9.465000 3.883000  9.465000 3.883000  ?        ?         ?              ?         
1 1 1 5  37 16 o 17.43000 1.510000  17.69000 1.767000  17.16000 2.449000  0.5303000      3.020000  
1 1 1 5  37 17 o 10.09000 2.117000  10.31000 2.759000  9.875000 3.212000  0.4366000      4.234000  
1 1 1 5  37 18 o 18.19000 1.392000  18.89000 1.640000  17.49000 2.250000  1.396000       2.784000  
1 1 1 5  37 19 o 15.74000 1.492000  14.41000 1.831000  17.07000 2.356000  -2.666000      2.984000  
1 1 1 5  37 20 o 16.98000 1.435000  16.10000 1.690000  17.86000 2.319000  -1.761000      2.870000  
1 1 1 5  37 21 o 7.627000 2.032000  5.420000 2.393000  9.835000 3.284000  -4.415000      4.063000  
1 1 1 5  37 22 o 5.158000 1.697000  5.358000 2.383000  4.958000 2.416000  0.3997000      3.393000  
1 1 1 5  37 23 f 17.75000 1.493000  16.74000 1.922000  18.76000 2.285000  -2.015000      2.986000  
1 1 1 5  37 24 o 10.37000 2.323000  9.743000 3.234000  11.00000 3.334000  -1.257000      4.645000  
1 1 1 5  37 25 o 14.55000 2.040000  17.60000 2.320000  11.49000 3.357000  6.114000       4.080000  
1 1 1 5  38 9  o 9.391000 2.841000  9.391000 2.841000  ?        ?         ?              ?         
1 1 1 5  38 10 o 13.94000 1.838000  15.61000 2.006000  12.26000 3.081000  3.351000       3.677000  
1 1 1 5  38 11 o 20.52000 1.290000  19.44000 1.658000  21.59000 1.978000  -2.145000      2.581000  
1 1 1 5  38 12 o 22.93000 1.277000  23.09000 1.746000  22.76000 1.862000  0.3323000      2.553000  
1 1 1 5  38 13 o 20.27000 1.902000  19.80000 3.198000  20.74000 2.058000  -0.9427000     3.803000  
1 1 1 5  38 14 o 9.089000 3.814000  9.089000 3.814000  ?        ?         ?              ?         
1 1 1 5  38 15 o 7.173000 2.022000  8.167000 2.921000  6.179000 2.796000  1.987000       4.044000  
1 1 1 5  38 16 o 6.325000 1.947000  5.815000 2.580000  6.835000 2.918000  -1.020000      3.895000  
1 1 1 5  38 17 o 7.307000 2.098000  7.316000 2.876000  7.299000 3.055000  0.1624000E-01  4.196000  
1 1 1 5  38 18 o 15.54000 1.715000  14.25000 2.301000  16.83000 2.543000  -2.585000      3.429000  
1 1 1 5  38 19 o 18.99000 1.406000  18.12000 1.818000  19.85000 2.147000  -1.729000      2.813000  
1 1 1 5  38 20 o 7.198000 2.084000  6.883000 2.808000  7.513000 3.081000  -0.6298000     4.168000  
1 1 1 5  38 21 o 31.18000 1.013000  31.20000 1.265000  31.16000 1.583000  0.3935000E-01  2.026000  
1 1 1 5  38 22 f 15.61000 1.782000  15.27000 2.256000  15.95000 2.758000  -0.6861000     3.563000  
1 1 1 5  38 23 o 9.541000 2.375000  9.363000 3.387000  9.719000 3.332000  -0.3557000     4.751000  
1 1 1 5  38 24 o 16.10000 1.928000  15.21000 2.883000  16.98000 2.561000  -1.771000      3.856000  
1 1 1 5  39 15 o 6.131000 2.775000  6.131000 2.775000  ?        ?         ?              ?         
1 1 1 5  39 16 o 24.59000 1.171000  24.15000 1.518000  25.04000 1.784000  -0.8911000     2.342000  
1 1 1 5  39 17 o 20.40000 1.342000  19.46000 1.756000  21.34000 2.030000  -1.874000      2.684000  
1 1 1 5  39 18 o 8.732000 2.154000  7.048000 2.858000  10.42000 3.224000  -3.368000      4.308000  
1 1 1 5  39 19 o 14.48000 1.852000  13.87000 2.506000  15.08000 2.728000  -1.212000      3.705000  
1 1 1 5  39 20 o 8.000000 2.138000  5.753000 2.713000  10.25000 3.305000  -4.493000      4.276000  
1 1 1 5  39 21 o 7.373000 2.194000  8.525000 3.342000  6.222000 2.843000  2.304000       4.388000  
1 1 1 5  39 22 o 6.889000 2.128000  6.096000 2.822000  7.681000 3.185000  -1.585000      4.255000  
1 1 1 6  0  0  o 63.45000 1.108000  63.45000 1.108000  63.45000 1.108000  0.000000       0.000000  
1 1 1 6  0  1  o 185.6000 2.176000  185.6000 2.176000  185.6000 2.176000  0.000000       0.000000  
1 1 1 6  0  2  o 351.3000 4.110000  351.3000 4.110000  351.3000 4.110000  0.000000       0.000000  
1 1 1 6  0  3  o 358.5000 4.197000  358.5000 4.197000  358.5000 4.197000  0.000000       0.000000  
1 1 1 6  0  4  o 198.9000 2.330000  198.9000 2.330000  198.9000 2.330000  0.000000       0.000000  
1 1 1 6  0  5  o 37.89000 0.6491000 37.89000 0.6491000 37.89000 0.6491000 0.000000       0.000000  
1 1 1 6  0  6  o 365.3000 4.273000  365.3000 4.273000  365.3000 4.273000  0.000000       0.000000  
1 1 1 6  0  7  o 26.35000 0.5471000 26.35000 0.5471000 26.35000 0.5471000 0.000000       0.000000  
1 1 1 6  0  8  o 360.7000 4.219000  360.7000 4.219000  360.7000 4.219000  0.000000       0.000000  
1 1 1 6  0  9  o 73.58000 1.036000  73.58000 1.036000  73.58000 1.036000  0.000000       0.000000  
1 1 1 6  0  10 o 126.9000 1.500000  126.9000 1.500000  126.9000 1.500000  0.000000       0.000000  
1 1 1 6  0  11 o 117.9000 1.614000  117.9000 1.614000  117.9000 1.614000  0.000000       0.000000  
1 1 1 6  0  12 o 287.9000 4.770000  287.9000 4.770000  287.9000 4.770000  0.000000       0.000000  
1 1 1 6  0  13 o 107.4000 1.809000  107.4000 1.809000  107.4000 1.809000  0.000000       0.000000  
1 1 1 6  0  14 o 442.8000 5.995000  442.8000 5.995000  442.8000 5.995000  0.000000       0.000000  
1 1 1 6  0  15 o 380.8000 4.456000  380.8000 4.456000  380.8000 4.456000  0.000000       0.000000  
1 1 1 6  0  18 o 6.949000 2.856000  6.949000 2.856000  6.949000 2.856000  0.000000       0.000000  
1 1 1 6  0  19 o 200.7000 2.355000  200.7000 2.355000  200.7000 2.355000  0.000000       0.000000  
1 1 1 6  0  20 o 23.30000 0.7734000 23.30000 0.7734000 23.30000 0.7734000 0.000000       0.000000  
1 1 1 6  0  21 o 96.10000 1.337000  96.10000 1.337000  96.10000 1.337000  0.000000       0.000000  
1 1 1 6  0  22 o 70.37000 1.259000  70.37000 1.259000  70.37000 1.259000  0.000000       0.000000  
1 1 1 6  0  23 o 87.09000 1.504000  87.09000 1.504000  87.09000 1.504000  0.000000       0.000000  
1 1 1 6  0  24 o 3.093000 2.037000  3.093000 2.037000  3.093000 2.037000  0.000000       0.000000  
1 1 1 6  0  25 o 172.1000 2.027000  172.1000 2.027000  172.1000 2.027000  0.000000       0.000000  
1 1 1 6  0  26 o 129.1000 1.531000  129.1000 1.531000  129.1000 1.531000  0.000000       0.000000  
1 1 1 6  0  27 f 31.65000 0.9321000 31.65000 0.9321000 31.65000 0.9321000 0.000000       0.000000  
1 1 1 6  0  28 o 51.56000 0.8386000 51.56000 0.8386000 51.56000 0.8386000 0.000000       0.000000  
1 1 1 6  0  29 o 135.7000 2.279000  135.7000 2.279000  135.7000 2.279000  0.000000       0.000000  
1 1 1 6  0  30 o 193.2000 2.625000  193.2000 2.625000  193.2000 2.625000  0.000000       0.000000  
1 1 1 6  0  31 o 101.7000 1.231000  101.7000 1.231000  101.7000 1.231000  0.000000       0.000000  
1 1 1 6  0  32 o 2.567000 1.878000  2.567000 1.878000  2.567000 1.878000  0.000000       0.000000  
1 1 1 6  0  33 o 99.19000 1.205000  99.19000 1.205000  99.19000 1.205000  0.000000       0.000000  
1 1 1 6  0  34 o 17.50000 1.159000  17.50000 1.159000  17.50000 1.159000  0.000000       0.000000  
1 1 1 6  0  35 o 56.64000 1.132000  56.64000 1.132000  56.64000 1.132000  0.000000       0.000000  
1 1 1 6  0  36 o 112.2000 1.907000  112.2000 1.907000  112.2000 1.907000  0.000000       0.000000  
1 1 1 6  0  37 o 51.25000 1.084000  51.25000 1.084000  51.25000 1.084000  0.000000       0.000000  
1 1 1 6  0  38 o 47.95000 1.513000  47.95000 1.513000  47.95000 1.513000  0.000000       0.000000  
1 1 1 6  0  39 o 31.09000 1.502000  31.09000 1.502000  31.09000 1.502000  0.000000       0.000000  
1 1 1 6  0  40 o 42.44000 0.9866000 42.44000 0.9866000 42.44000 0.9866000 0.000000       0.000000  
1 1 1 6  0  41 o 25.98000 1.099000  25.98000 1.099000  25.98000 1.099000  0.000000       0.000000  
1 1 1 6  0  42 o 7.325000 2.828000  7.325000 2.828000  7.325000 2.828000  0.000000       0.000000  
1 1 1 6  0  43 f 80.70000 1.161000  80.70000 1.161000  80.70000 1.161000  0.000000       0.000000  
1 1 1 6  0  44 o 38.73000 0.8042000 38.73000 0.8042000 38.73000 0.8042000 0.000000       0.000000  
1 1 1 6  0  45 o 24.40000 0.9283000 24.40000 0.9283000 24.40000 0.9283000 0.000000       0.000000  
1 1 1 6  0  46 o 26.14000 0.8661000 26.14000 0.8661000 26.14000 0.8661000 0.000000       0.000000  
1 1 1 6  0  47 o 23.96000 0.9235000 23.96000 0.9235000 23.96000 0.9235000 0.000000       0.000000  
1 1 1 6  0  48 o 17.33000 1.197000  17.33000 1.197000  17.33000 1.197000  0.000000       0.000000  
1 1 1 6  0  49 o 4.070000 2.497000  4.070000 2.497000  4.070000 2.497000  0.000000       0.000000  
1 1 1 6  0  50 o 29.65000 0.7987000 29.65000 0.7987000 29.65000 0.7987000 0.000000       0.000000  
1 1 1 6  0  51 o 19.64000 1.074000  19.64000 1.074000  19.64000 1.074000  0.000000       0.000000  
1 1 1 6  0  52 o 27.85000 1.136000  27.85000 1.136000  27.85000 1.136000  0.000000       0.000000  
1 1 1 6  0  53 o 2.547000 1.812000  2.547000 1.812000  2.547000 1.812000  0.000000       0.000000  
1 1 1 6  0  54 o 83.37000 1.526000  83.37000 1.526000  83.37000 1.526000  0.000000       0.000000  
1 1 1 6  0  55 o 5.457000 2.878000  5.457000 2.878000  5.457000 2.878000  0.000000       0.000000  
1 1 1 6  0  56 o 5.374000 2.872000  5.374000 2.872000  5.374000 2.872000  0.000000       0.000000  
1 1 1 6  0  57 o 19.57000 1.175000  19.57000 1.175000  19.57000 1.175000  0.000000       0.000000  
1 1 1 6  0  58 o 15.59000 1.492000  15.59000 1.492000  15.59000 1.492000  0.000000       0.000000  
1 1 1 6  0  59 o 22.50000 1.071000  22.50000 1.071000  22.50000 1.071000  0.000000       0.000000  
1 1 1 6  0  60 o 5.790000 2.957000  5.790000 2.957000  5.790000 2.957000  0.000000       0.000000  
1 1 1 6  0  61 o 35.33000 0.8622000 35.33000 0.8622000 35.33000 0.8622000 0.000000       0.000000  
1 1 1 6  0  62 o 13.31000 1.867000  13.31000 1.867000  13.31000 1.867000  0.000000       0.000000  
1 1 1 6  0  63 o 3.656000 2.494000  3.656000 2.494000  3.656000 2.494000  0.000000       0.000000  
1 1 1 6  0  64 o 5.677000 3.542000  5.677000 3.542000  5.677000 3.542000  0.000000       0.000000  
1 1 1 6  1  0  o 13.61000 0.7997000 13.61000 0.7997000 13.61000 0.7997000 0.000000       0.000000  
1 1 1 6  1  1  o 301.4000 2.494000  299.6000 3.507000  303.2000 3.548000  -3.599000      4.989000  
1 1 1 6  1  2  o 139.7000 1.162000  139.1000 1.636000  140.3000 1.651000  -1.163000      2.324000  
1 1 1 6  1  3  o 182.0000 1.509000  181.7000 2.131000  182.2000 2.137000  -0.5628000     3.018000  
1 1 1 6  1  4  o 556.1000 4.612000  554.8000 6.506000  557.5000 6.539000  -2.761000      9.224000  
1 1 1 6  1  5  o 141.4000 1.177000  140.5000 1.655000  142.3000 1.674000  -1.829000      2.355000  
1 1 1 6  1  6  f 100.2000 0.8417000 99.51000 1.182000  101.0000 1.198000  -1.448000      1.683000  
1 1 1 6  1  7  o 115.4000 0.9670000 115.3000 1.366000  115.5000 1.369000  -0.2054000     1.934000  
1 1 1 6  1  8  f 407.6000 3.371000  408.7000 4.780000  406.5000 4.754000  2.230000       6.742000  
1 1 1 6  1  9  o 125.1000 1.044000  126.0000 1.487000  124.1000 1.466000  1.854000       2.088000  
1 1 1 6  1  10 o 134.4000 1.214000  135.3000 1.846000  133.6000 1.578000  1.708000       2.428000  
1 1 1 6  1  11 o 288.7000 2.932000  289.6000 4.800000  287.8000 3.368000  1.796000       5.864000  
1 1 1 6  1  12 o 252.1000 2.700000  253.9000 4.207000  250.3000 3.384000  3.608000       5.399000  
1 1 1 6  1  13 f 477.7000 5.123000  472.2000 6.387000  483.2000 8.010000  -11.03000      10.25000  
1 1 1 6  1  14 o 23.25000 0.8432000 24.21000 0.7804000 22.28000 1.495000  1.928000       1.686000  
1 1 1 6  1  15 o 64.14000 0.9346000 65.80000 0.9776000 62.47000 1.593000  3.327000       1.869000  
1 1 1 6  1  16 o 123.6000 1.200000  125.0000 1.718000  122.3000 1.676000  2.747000       2.400000  
1 1 1 6  1  17 o 225.6000 2.419000  226.9000 3.765000  224.3000 3.038000  2.640000       4.838000  
1 1 1 6  1  18 o 307.8000 2.943000  305.4000 4.129000  310.2000 4.195000  -4.793000      5.886000  
1 1 1 6  1  19 o 192.5000 1.730000  190.8000 2.242000  194.2000 2.634000  -3.359000      3.459000  
1 1 1 6  1  20 o 342.0000 2.832000  341.8000 4.003000  342.2000 4.007000  -0.3633000     5.664000  
1 1 1 6  1  21 o 90.44000 0.7740000 89.62000 1.086000  91.25000 1.103000  -1.636000      1.548000  
1 1 1 6  1  22 o 295.2000 2.446000  293.8000 3.443000  296.6000 3.475000  -2.806000      4.892000  
1 1 1 6  1  23 o 226.0000 1.876000  225.9000 2.652000  226.1000 2.653000  -0.1755000     3.751000  
1 1 1 6  1  24 o 42.58000 0.5340000 43.19000 0.7588000 41.98000 0.7515000 1.208000       1.068000  
1 1 1 6  1  25 o 286.6000 2.379000  284.7000 3.342000  288.6000 3.385000  -3.901000      4.757000  
1 1 1 6  1  26 o 108.6000 0.9184000 108.4000 1.296000  108.8000 1.301000  -0.4780000     1.837000  
1 1 1 6  1  27 o 15.89000 0.8339000 14.41000 1.068000  17.37000 1.281000  -2.961000      1.668000  
1 1 1 6  1  28 o 36.39000 0.6651000 42.23000 0.9492000 30.55000 0.9319000 11.68000       1.330000  
1 1 1 6  1  29 o 38.57000 0.4672000 38.90000 0.6608000 38.24000 0.6608000 0.6574000      0.9345000 
1 1 1 6  1  30 o 8.648000 1.405000  9.411000 1.890000  7.884000 2.078000  1.527000       2.809000  
1 1 1 6  1  31 o 184.3000 1.883000  184.1000 3.076000  184.4000 2.172000  -0.3021000     3.765000  
1 1 1 6  1  32 o 25.47000 0.8112000 26.29000 1.251000  24.64000 1.033000  1.649000       1.622000  
1 1 1 6  1  33 o 30.57000 0.7632000 28.25000 1.084000  32.89000 1.075000  -4.638000      1.526000  
1 1 1 6  1  34 o 70.86000 0.6940000 70.98000 1.047000  70.74000 0.9114000 0.2419000      1.388000  
1 1 1 6  1  35 o 76.06000 1.103000  ?        ?         76.06000 1.103000  ?              ?         
1 1 1 6  1  36 o 76.52000 0.7901000 75.78000 1.103000  77.26000 1.132000  -1.474000      1.580000  
1 1 1 6  1  37 o 139.1000 1.516000  137.1000 1.886000  141.1000 2.373000  -3.972000      3.031000  
1 1 1 6  1  38 o 76.79000 0.8945000 77.06000 1.396000  76.52000 1.119000  0.5361000      1.789000  
1 1 1 6  1  39 o 53.95000 0.7120000 55.84000 1.096000  52.06000 0.9087000 3.777000       1.424000  
1 1 1 6  1  40 o 34.14000 0.6059000 34.92000 0.9640000 33.37000 0.7345000 1.548000       1.212000  
1 1 1 6  1  41 o 65.71000 0.6246000 65.64000 0.9833000 65.78000 0.7706000 -0.1459000     1.249000  
1 1 1 6  1  42 o 48.31000 0.5565000 48.47000 0.8354000 48.16000 0.7356000 0.3127000      1.113000  
1 1 1 6  1  43 o 66.82000 0.7285000 66.68000 1.228000  66.95000 0.7838000 -0.2656000     1.457000  
1 1 1 6  1  44 o 80.66000 0.7368000 80.51000 1.162000  80.80000 0.9056000 -0.2919000     1.474000  
1 1 1 6  1  45 o 34.37000 0.5143000 34.06000 0.8026000 34.67000 0.6432000 -0.6078000     1.029000  
1 1 1 6  1  46 o 42.73000 0.5123000 42.90000 0.8034000 42.56000 0.6360000 0.3399000      1.025000  
1 1 1 6  1  47 o 16.80000 0.7925000 15.50000 1.301000  18.10000 0.9058000 -2.606000      1.585000  
1 1 1 6  1  48 o 29.78000 0.5370000 30.61000 0.8268000 28.95000 0.6856000 1.665000       1.074000  
1 1 1 6  1  49 f 14.42000 0.9289000 14.11000 1.457000  14.73000 1.153000  -0.6264000     1.858000  
1 1 1 6  1  50 o 18.67000 0.7500000 19.44000 1.122000  17.91000 0.9954000 1.527000       1.500000  
1 1 1 6  1  51 o 14.66000 1.226000  12.99000 2.104000  16.33000 1.257000  -3.334000      2.451000  
1 1 1 6  1  52 o 32.14000 0.7047000 32.88000 1.029000  31.40000 0.9627000 1.482000       1.409000  
1 1 1 6  1  53 o 20.07000 1.193000  18.50000 1.527000  21.63000 1.833000  -3.133000      2.386000  
1 1 1 6  1  54 o 19.26000 0.8366000 19.35000 1.209000  19.17000 1.157000  0.1823000      1.673000  
1 1 1 6  1  55 o 21.04000 0.8982000 21.31000 1.262000  20.77000 1.279000  0.5398000      1.796000  
1 1 1 6  1  56 o 10.58000 1.483000  10.28000 2.153000  10.88000 2.041000  -0.6015000     2.967000  
1 1 1 6  1  57 o 19.08000 0.8416000 18.38000 1.233000  19.79000 1.146000  -1.417000      1.683000  
1 1 1 6  1  58 o 10.12000 1.615000  10.14000 2.257000  10.11000 2.311000  0.3483000E-01  3.231000  
1 1 1 6  1  59 o 16.08000 1.028000  15.71000 1.488000  16.46000 1.418000  -0.7527000     2.055000  
1 1 1 6  1  60 o 25.13000 0.7100000 25.34000 0.9907000 24.92000 1.017000  0.4193000      1.420000  
1 1 1 6  1  61 o 17.71000 0.9791000 17.30000 1.419000  18.12000 1.349000  -0.8217000     1.958000  
1 1 1 6  1  62 o 14.95000 1.358000  14.39000 2.201000  15.50000 1.591000  -1.101000      2.716000  
1 1 1 6  1  63 o 8.491000 2.015000  8.376000 2.906000  8.605000 2.793000  -0.2292000     4.031000  
1 1 1 6  1  64 o 12.24000 2.392000  11.83000 3.455000  12.65000 3.308000  -0.8173000     4.783000  
1 1 1 6  2  0  o 171.8000 2.015000  171.8000 2.015000  171.8000 2.015000  -0.000000      0.000000  
1 1 1 6  2  1  o 95.90000 0.8061000 95.98000 1.141000  95.82000 1.139000  0.1674000      1.612000  
1 1 1 6  2  2  o 237.4000 1.966000  236.8000 2.774000  238.0000 2.786000  -1.142000      3.931000  
1 1 1 6  2  3  o 81.67000 0.6940000 83.58000 1.002000  79.76000 0.9605000 3.811000       1.388000  
1 1 1 6  2  4  o 94.38000 0.7952000 93.58000 1.115000  95.18000 1.134000  -1.603000      1.590000  
1 1 1 6  2  5  o 289.9000 2.399000  288.3000 3.374000  291.6000 3.412000  -3.296000      4.799000  
1 1 1 6  2  6  o 200.7000 1.663000  200.9000 2.354000  200.6000 2.351000  0.2990000      3.327000  
1 1 1 6  2  7  o 186.9000 1.550000  187.8000 2.202000  186.0000 2.181000  1.784000       3.099000  
1 1 1 6  2  8  o 71.94000 0.6206000 72.92000 0.8889000 70.96000 0.8663000 1.963000       1.241000  
1 1 1 6  2  9  o 254.6000 2.280000  256.4000 3.468000  252.9000 2.962000  3.455000       4.560000  
1 1 1 6  2  10 o 386.6000 3.932000  390.3000 6.464000  383.0000 4.479000  7.290000       7.864000  
1 1 1 6  2  11 o 170.2000 1.736000  171.1000 2.844000  169.4000 1.990000  1.703000       3.471000  
1 1 1 6  2  12 o 118.5000 1.208000  115.6000 1.944000  121.3000 1.436000  -5.760000      2.417000  
1 1 1 6  2  13 o 198.9000 1.950000  199.7000 2.095000  198.1000 3.289000  1.617000       3.899000  
1 1 1 6  2  14 o 118.6000 1.408000  118.6000 1.408000  ?        ?         ?              ?         
1 1 1 6  2  15 o 146.9000 1.737000  146.9000 1.737000  ?        ?         ?              ?         
1 1 1 6  2  16 o 191.6000 1.839000  196.1000 2.660000  187.2000 2.539000  8.860000       3.677000  
1 1 1 6  2  17 o 319.7000 2.646000  318.6000 3.728000  320.9000 3.756000  -2.305000      5.292000  
1 1 1 6  2  18 o 242.3000 2.320000  242.9000 3.290000  241.7000 3.272000  1.123000       4.639000  
1 1 1 6  2  19 o 24.73000 0.7475000 27.13000 1.021000  22.33000 1.092000  4.800000       1.495000  
1 1 1 6  2  20 o 216.4000 1.942000  215.4000 2.530000  217.4000 2.946000  -2.044000      3.883000  
1 1 1 6  2  21 o 70.32000 0.6755000 70.91000 0.8905000 69.74000 1.016000  1.171000       1.351000  
1 1 1 6  2  22 o 203.2000 1.689000  201.8000 2.372000  204.6000 2.405000  -2.820000      3.378000  
1 1 1 6  2  23 o 43.88000 0.4637000 43.34000 0.6519000 44.42000 0.6596000 -1.086000      0.9274000 
1 1 1 6  2  24 o 53.17000 0.5919000 52.53000 0.8274000 53.80000 0.8466000 -1.271000      1.184000  
1 1 1 6  2  25 o 207.8000 2.120000  206.5000 2.426000  209.0000 3.477000  -2.456000      4.239000  
1 1 1 6  2  26 o 32.55000 0.4871000 31.69000 0.7370000 33.40000 0.6371000 -1.708000      0.9742000 
1 1 1 6  2  27 o 58.70000 0.5443000 58.17000 0.7668000 59.23000 0.7727000 -1.061000      1.089000  
1 1 1 6  2  28 o 85.25000 0.7358000 85.23000 1.043000  85.28000 1.038000  -0.4961000E-01 1.472000  
1 1 1 6  2  29 o 93.62000 0.8637000 92.10000 1.290000  95.15000 1.149000  -3.055000      1.727000  
1 1 1 6  2  30 o 101.8000 0.8959000 101.9000 1.416000  101.7000 1.098000  0.2469000      1.792000  
1 1 1 6  2  31 o 28.88000 0.7095000 33.09000 1.008000  24.67000 0.9992000 8.423000       1.419000  
1 1 1 6  2  32 o 64.54000 0.7307000 64.12000 1.183000  64.96000 0.8584000 -0.8365000     1.461000  
1 1 1 6  2  33 o 125.1000 1.250000  124.7000 2.111000  125.6000 1.338000  -0.8200000     2.500000  
1 1 1 6  2  34 o 43.05000 0.8689000 44.21000 1.451000  41.89000 0.9567000 2.318000       1.738000  
1 1 1 6  2  35 o 88.89000 0.8352000 90.00000 1.272000  87.78000 1.082000  2.217000       1.670000  
1 1 1 6  2  36 o 88.44000 0.8287000 86.96000 1.237000  89.92000 1.103000  -2.966000      1.657000  
1 1 1 6  2  37 o 125.8000 1.383000  128.7000 2.182000  122.8000 1.700000  5.921000       2.766000  
1 1 1 6  2  38 o 113.5000 1.119000  113.8000 1.586000  113.2000 1.578000  0.6434000      2.237000  
1 1 1 6  2  39 o 56.93000 0.7277000 58.01000 1.141000  55.85000 0.9034000 2.166000       1.455000  
1 1 1 6  2  40 f 51.80000 0.6416000 51.73000 1.034000  51.86000 0.7594000 -0.1255000     1.283000  
1 1 1 6  2  41 o 69.94000 0.7770000 71.01000 1.270000  68.88000 0.8958000 2.124000       1.554000  
1 1 1 6  2  42 o 20.37000 0.6713000 20.33000 1.049000  20.42000 0.8377000 -0.9544000E-01 1.343000  
1 1 1 6  2  43 o 26.58000 0.5687000 27.17000 0.8792000 25.98000 0.7215000 1.191000       1.137000  
1 1 1 6  2  44 o 59.35000 0.6153000 59.04000 0.9224000 59.66000 0.8147000 -0.6186000     1.231000  
1 1 1 6  2  45 o 37.01000 0.5842000 36.73000 0.9791000 37.30000 0.6378000 -0.5672000     1.168000  
1 1 1 6  2  46 o 22.09000 0.6335000 21.81000 0.9957000 22.37000 0.7837000 -0.5601000     1.267000  
1 1 1 6  2  47 o 6.513000 1.570000  7.389000 2.331000  5.638000 2.104000  1.751000       3.140000  
1 1 1 6  2  48 o 21.53000 0.6596000 21.05000 1.035000  22.01000 0.8185000 -0.9574000     1.319000  
1 1 1 6  2  49 o 43.45000 0.5288000 43.50000 0.8283000 43.39000 0.6576000 0.1101000      1.058000  
1 1 1 6  2  50 o 34.38000 0.6386000 33.86000 1.030000  34.89000 0.7554000 -1.030000      1.277000  
1 1 1 6  2  51 o 38.04000 0.5687000 37.92000 0.8449000 38.16000 0.7615000 -0.2443000     1.137000  
1 1 1 6  2  52 o 18.92000 0.9392000 18.74000 1.518000  19.10000 1.107000  -0.3568000     1.878000  
1 1 1 6  2  53 o 38.94000 0.6540000 39.42000 1.040000  38.46000 0.7930000 0.9630000      1.308000  
1 1 1 6  2  54 o 35.73000 0.6183000 36.25000 0.8543000 35.22000 0.8939000 1.029000       1.237000  
1 1 1 6  2  55 o 27.17000 0.6739000 27.13000 0.9930000 27.21000 0.9112000 -0.7823000E-01 1.348000  
1 1 1 6  2  56 o 21.11000 0.9506000 21.68000 1.345000  20.55000 1.344000  1.135000       1.901000  
1 1 1 6  2  57 o 24.31000 0.7183000 25.06000 1.019000  23.56000 1.013000  1.501000       1.437000  
1 1 1 6  2  58 o 15.94000 1.028000  16.28000 1.425000  15.59000 1.481000  0.6911000      2.055000  
1 1 1 6  2  59 f 7.801000 1.679000  5.981000 2.420000  9.622000 2.329000  -3.641000      3.358000  
1 1 1 6  2  60 o 6.100000 1.702000  6.982000 2.520000  5.218000 2.289000  1.765000       3.404000  
1 1 1 6  2  61 o 29.62000 0.7700000 29.44000 1.245000  29.81000 0.9070000 -0.3696000     1.540000  
1 1 1 6  2  62 o 22.39000 0.9201000 21.47000 1.505000  23.31000 1.059000  -1.842000      1.840000  
1 1 1 6  2  63 o 11.97000 2.145000  13.79000 3.243000  10.14000 2.809000  3.651000       4.290000  
1 1 1 6  2  64 o 15.17000 2.205000  14.28000 3.291000  16.05000 2.936000  -1.775000      4.411000  
1 1 1 6  3  0  o 219.9000 2.576000  219.9000 2.576000  219.9000 2.576000  0.000000       0.000000  
1 1 1 6  3  1  o 427.3000 3.537000  422.8000 4.949000  431.9000 5.055000  -9.057000      7.074000  
1 1 1 6  3  2  o 152.0000 1.264000  152.2000 1.790000  151.8000 1.784000  0.4241000      2.528000  
1 1 1 6  3  3  o 369.6000 3.058000  366.3000 4.287000  373.0000 4.363000  -6.736000      6.117000  
1 1 1 6  3  4  o 351.8000 2.912000  349.4000 4.089000  354.3000 4.146000  -4.822000      5.823000  
1 1 1 6  3  5  o 36.36000 0.3937000 35.67000 0.5531000 37.05000 0.5604000 -1.377000      0.7874000 
1 1 1 6  3  6  o 294.3000 2.435000  292.8000 3.425000  295.8000 3.461000  -3.043000      4.869000  
1 1 1 6  3  7  o 228.3000 1.890000  227.9000 2.669000  228.6000 2.677000  -0.6599000     3.780000  
1 1 1 6  3  8  o 230.2000 2.058000  228.3000 3.091000  232.1000 2.719000  -3.830000      4.116000  
1 1 1 6  3  9  o 170.5000 1.736000  171.4000 2.845000  169.5000 1.990000  1.844000       3.472000  
1 1 1 6  3  10 o 245.7000 2.500000  248.0000 4.109000  243.3000 2.850000  4.796000       5.000000  
1 1 1 6  3  11 o 153.7000 1.280000  153.6000 1.812000  153.8000 1.809000  -0.2727000     2.560000  
1 1 1 6  3  12 o 191.1000 1.639000  190.4000 1.998000  191.7000 2.598000  -1.234000      3.278000  
1 1 1 6  3  13 o 371.2000 3.769000  369.8000 4.329000  372.5000 6.171000  -2.709000      7.538000  
1 1 1 6  3  14 o 164.6000 2.164000  165.2000 1.947000  164.0000 3.865000  1.183000       4.328000  
1 1 1 6  3  15 o 178.0000 2.299000  177.8000 1.870000  178.1000 4.200000  -0.2824000     4.598000  
1 1 1 6  3  16 o 103.3000 1.363000  103.1000 1.110000  103.5000 2.489000  -0.4689000     2.725000  
1 1 1 6  3  17 o 158.2000 1.423000  159.9000 1.887000  156.6000 2.131000  3.276000       2.846000  
1 1 1 6  3  18 o 167.6000 1.394000  165.9000 1.952000  169.3000 1.990000  -3.419000      2.787000  
1 1 1 6  3  19 f 87.28000 0.8645000 85.63000 1.201000  88.93000 1.243000  -3.309000      1.729000  
1 1 1 6  3  20 o 271.7000 2.600000  268.3000 3.631000  275.1000 3.723000  -6.804000      5.200000  
1 1 1 6  3  21 o 101.3000 0.9293000 101.5000 1.219000  101.2000 1.403000  0.2744000      1.859000  
1 1 1 6  3  22 o 105.6000 0.9691000 102.5000 1.228000  108.7000 1.500000  -6.243000      1.938000  
1 1 1 6  3  23 o 113.7000 1.175000  113.6000 1.356000  113.9000 1.920000  -0.3064000     2.350000  
1 1 1 6  3  24 o 84.90000 0.7860000 83.73000 1.175000  86.06000 1.044000  -2.334000      1.572000  
1 1 1 6  3  25 o 74.22000 0.6485000 73.56000 0.9113000 74.88000 0.9229000 -1.320000      1.297000  
1 1 1 6  3  26 f 51.68000 0.7053000 50.87000 0.9864000 52.49000 1.008000  -1.620000      1.411000  
1 1 1 6  3  27 o 75.89000 0.7152000 75.49000 1.077000  76.30000 0.9419000 -0.8138000     1.430000  
1 1 1 6  3  28 o 79.05000 0.7091000 78.26000 1.113000  79.85000 0.8788000 -1.585000      1.418000  
1 1 1 6  3  29 o 109.9000 0.9585000 109.1000 1.509000  110.6000 1.182000  -1.490000      1.917000  
1 1 1 6  3  30 o 71.06000 0.7839000 72.64000 1.297000  69.48000 0.8803000 3.157000       1.568000  
1 1 1 6  3  31 f 146.5000 1.263000  143.9000 1.973000  149.1000 1.578000  -5.148000      2.527000  
1 1 1 6  3  32 o 148.3000 1.279000  146.4000 2.006000  150.1000 1.588000  -3.660000      2.559000  
1 1 1 6  3  33 o 88.56000 0.9412000 87.77000 1.529000  89.35000 1.098000  -1.579000      1.882000  
1 1 1 6  3  34 f 60.83000 0.8135000 61.91000 1.151000  59.74000 1.149000  2.168000       1.627000  
1 1 1 6  3  35 o 63.84000 0.7690000 62.49000 1.176000  65.18000 0.9915000 -2.686000      1.538000  
1 1 1 6  3  36 o 92.59000 0.9741000 90.06000 1.566000  95.13000 1.158000  -5.075000      1.948000  
1 1 1 6  3  37 o 75.53000 0.7037000 75.26000 1.109000  75.81000 0.8670000 -0.5559000     1.407000  
1 1 1 6  3  38 o 58.70000 0.6356000 59.29000 0.9522000 58.12000 0.8422000 1.169000       1.271000  
1 1 1 6  3  39 o 46.85000 0.5933000 46.80000 0.8378000 46.90000 0.8402000 -0.1077000     1.187000  
1 1 1 6  3  40 o 20.82000 0.6846000 20.91000 1.036000  20.72000 0.8949000 0.1873000      1.369000  
1 1 1 6  3  41 o 41.74000 0.6000000 41.87000 0.9675000 41.60000 0.7099000 0.2759000      1.200000  
1 1 1 6  3  42 f 42.80000 0.6042000 42.93000 0.9763000 42.68000 0.7121000 0.2455000      1.208000  
1 1 1 6  3  43 o 17.33000 0.7558000 18.20000 1.139000  16.45000 0.9942000 1.755000       1.512000  
1 1 1 6  3  44 o 14.77000 0.8836000 14.35000 1.406000  15.20000 1.071000  -0.8487000     1.767000  
1 1 1 6  3  45 o 43.78000 0.5161000 43.93000 0.8092000 43.64000 0.6407000 0.2903000      1.032000  
1 1 1 6  3  46 o 37.74000 0.6079000 38.12000 0.9848000 37.37000 0.7131000 0.7483000      1.216000  
1 1 1 6  3  47 o 43.08000 0.5198000 43.81000 0.8175000 42.35000 0.6424000 1.461000       1.040000  
1 1 1 6  3  48 o 7.128000 1.593000  6.879000 2.388000  7.378000 2.108000  -0.4989000     3.185000  
1 1 1 6  3  49 o 42.87000 0.6266000 42.72000 1.015000  43.03000 0.7350000 -0.3087000     1.253000  
1 1 1 6  3  50 o 36.12000 0.5631000 36.73000 0.8322000 35.51000 0.7589000 1.222000       1.126000  
1 1 1 6  3  51 o 54.84000 0.6910000 55.94000 1.131000  53.75000 0.7947000 2.193000       1.382000  
1 1 1 6  3  52 o 53.36000 0.6833000 53.26000 1.112000  53.45000 0.7944000 -0.1926000     1.367000  
1 1 1 6  3  53 o 29.88000 0.5860000 31.04000 0.8936000 28.72000 0.7584000 2.318000       1.172000  
1 1 1 6  3  54 o 16.27000 1.000000  15.04000 1.532000  17.50000 1.286000  -2.457000      2.001000  
1 1 1 6  3  55 o 25.51000 0.6733000 26.38000 0.9959000 24.65000 0.9064000 1.728000       1.347000  
1 1 1 6  3  56 o 19.22000 0.9287000 19.05000 1.532000  19.39000 1.050000  -0.3439000     1.857000  
1 1 1 6  3  57 o 12.41000 1.612000  11.43000 2.500000  13.39000 2.035000  -1.954000      3.224000  
1 1 1 6  3  58 o 22.33000 0.7942000 22.37000 1.165000  22.30000 1.080000  0.7415000E-01  1.588000  
1 1 1 6  3  59 o 18.02000 0.9541000 16.91000 1.467000  19.13000 1.220000  -2.218000      1.908000  
1 1 1 6  3  60 o 16.87000 1.113000  17.73000 1.698000  16.00000 1.440000  1.727000       2.227000  
1 1 1 6  3  61 o 5.746000 1.745000  5.930000 2.591000  5.562000 2.336000  0.3673000      3.489000  
1 1 1 6  3  62 o 14.26000 1.906000  14.83000 3.152000  13.69000 2.143000  1.140000       3.811000  
1 1 1 6  3  63 o 14.29000 2.082000  13.16000 3.565000  15.42000 2.152000  -2.259000      4.164000  
1 1 1 6  3  64 o 25.92000 1.553000  22.92000 2.380000  28.92000 1.997000  -6.009000      3.107000  
1 1 1 6  4  0  o 200.2000 2.347000  200.2000 2.347000  200.2000 2.347000  0.000000       0.000000  
1 1 1 6  4  1  o 184.9000 1.533000  184.0000 2.158000  185.7000 2.177000  -1.648000      3.066000  
1 1 1 6  4  2  o 103.0000 0.8644000 103.3000 1.227000  102.6000 1.218000  0.6938000      1.729000  
1 1 1 6  4  3  o 131.3000 1.096000  131.0000 1.546000  131.6000 1.555000  -0.6509000     2.193000  
1 1 1 6  4  4  o 309.8000 2.565000  307.5000 3.600000  312.2000 3.654000  -4.717000      5.129000  
1 1 1 6  4  5  o 256.4000 2.121000  254.6000 2.979000  258.1000 3.021000  -3.546000      4.243000  
1 1 1 6  4  6  o 139.5000 1.161000  139.9000 1.647000  139.1000 1.637000  0.8380000      2.322000  
1 1 1 6  4  7  o 351.7000 3.139000  348.3000 4.709000  355.1000 4.153000  -6.743000      6.278000  
1 1 1 6  4  8  o 182.9000 1.861000  183.9000 3.051000  181.9000 2.134000  2.047000       3.723000  
1 1 1 6  4  9  o 330.6000 3.359000  332.8000 5.511000  328.4000 3.842000  4.441000       6.718000  
1 1 1 6  4  10 o 101.9000 0.8597000 100.9000 1.205000  103.0000 1.226000  -2.109000      1.719000  
1 1 1 6  4  11 o 452.9000 3.887000  447.0000 4.688000  458.8000 6.201000  -11.84000      7.773000  
1 1 1 6  4  12 o 193.7000 1.968000  194.2000 2.280000  193.2000 3.207000  1.002000       3.935000  
1 1 1 6  4  13 o 452.2000 4.583000  454.7000 5.325000  449.8000 7.460000  4.864000       9.165000  
1 1 1 6  4  14 o 167.4000 1.439000  167.9000 1.770000  167.0000 2.270000  0.8933000      2.879000  
1 1 1 6  4  15 o 55.91000 0.8830000 55.91000 0.8830000 ?        ?         ?              ?         
1 1 1 6  4  16 o 60.69000 0.9336000 59.16000 0.9169000 62.21000 1.627000  -3.043000      1.867000  
1 1 1 6  4  17 o 271.4000 3.179000  271.4000 3.179000  ?        ?         ?              ?         
1 1 1 6  4  18 o 196.0000 1.761000  194.0000 2.281000  198.0000 2.684000  -4.078000      3.523000  
1 1 1 6  4  19 o 74.90000 0.8465000 73.84000 1.302000  75.95000 1.083000  -2.111000      1.693000  
1 1 1 6  4  20 o 45.69000 0.6083000 46.16000 0.7753000 45.21000 0.9375000 0.9533000      1.217000  
1 1 1 6  4  21 o 71.98000 0.8243000 68.96000 0.9974000 74.99000 1.313000  -6.029000      1.649000  
1 1 1 6  4  22 o 81.51000 0.7629000 80.87000 0.9912000 82.15000 1.160000  -1.285000      1.526000  
1 1 1 6  4  23 o 85.71000 0.7940000 85.20000 1.036000  86.22000 1.203000  -1.020000      1.588000  
1 1 1 6  4  24 o 169.4000 1.411000  168.8000 1.990000  170.0000 2.001000  -1.201000      2.822000  
1 1 1 6  4  25 o 121.3000 1.098000  120.0000 1.646000  122.6000 1.454000  -2.633000      2.197000  
1 1 1 6  4  26 f 175.4000 1.506000  174.6000 2.374000  176.3000 1.854000  -1.707000      3.012000  
1 1 1 6  4  27 o 142.7000 1.230000  141.5000 1.934000  143.9000 1.519000  -2.364000      2.460000  
1 1 1 6  4  28 f 53.02000 0.5506000 51.82000 0.8226000 54.22000 0.7321000 -2.395000      1.101000  
1 1 1 6  4  29 o 34.64000 0.4718000 34.91000 0.7343000 34.36000 0.5927000 0.5535000      0.9437000 
1 1 1 6  4  30 o 142.4000 1.229000  141.1000 1.930000  143.8000 1.520000  -2.665000      2.457000  
1 1 1 6  4  31 o 100.9000 1.101000  90.22000 1.568000  111.5000 1.545000  -21.33000      2.201000  
1 1 1 6  4  32 o 150.3000 1.542000  150.5000 2.521000  150.1000 1.775000  0.3893000      3.083000  
1 1 1 6  4  33 o 97.14000 0.9643000 96.12000 1.352000  98.16000 1.376000  -2.035000      1.929000  
1 1 1 6  4  34 o 60.66000 0.6200000 59.75000 0.9312000 61.57000 0.8190000 -1.816000      1.240000  
1 1 1 6  4  35 f 113.9000 1.183000  113.9000 1.934000  113.8000 1.361000  0.1540000      2.365000  
1 1 1 6  4  36 o 90.14000 0.9190000 87.70000 1.533000  92.58000 1.014000  -4.880000      1.838000  
1 1 1 6  4  37 o 37.86000 0.5479000 37.56000 0.8609000 38.15000 0.6779000 -0.5947000     1.096000  
1 1 1 6  4  38 o 138.6000 1.431000  137.8000 2.333000  139.3000 1.657000  -1.434000      2.861000  
1 1 1 6  4  39 o 56.43000 0.6042000 56.82000 0.9075000 56.03000 0.7979000 0.7929000      1.208000  
1 1 1 6  4  40 o 100.4000 0.9929000 100.4000 1.405000  100.4000 1.404000  -0.6062000E-01 1.986000  
1 1 1 6  4  41 o 56.62000 0.5877000 56.58000 0.8902000 56.67000 0.7676000 -0.9007000E-01 1.175000  
1 1 1 6  4  42 o 68.38000 0.7596000 68.51000 1.234000  68.25000 0.8860000 0.2561000      1.519000  
1 1 1 6  4  43 o 59.91000 0.6933000 59.66000 1.120000  60.16000 0.8170000 -0.4998000     1.387000  
1 1 1 6  4  44 o 22.89000 0.6097000 22.71000 0.9573000 23.07000 0.7554000 -0.3640000     1.219000  
1 1 1 6  4  45 o 30.15000 0.5370000 30.80000 0.8377000 29.50000 0.6720000 1.297000       1.074000  
1 1 1 6  4  46 o 18.02000 0.7419000 18.52000 1.141000  17.53000 0.9485000 0.9835000      1.484000  
1 1 1 6  4  47 o 36.98000 0.5397000 37.19000 0.8079000 36.77000 0.7158000 0.4255000      1.079000  
1 1 1 6  4  48 o 29.81000 0.6600000 29.88000 1.068000  29.74000 0.7756000 0.1398000      1.320000  
1 1 1 6  4  49 o 27.82000 0.6757000 28.28000 1.093000  27.36000 0.7946000 0.9176000      1.351000  
1 1 1 6  4  50 o 32.01000 0.5758000 32.18000 0.8608000 31.83000 0.7649000 0.3510000      1.152000  
1 1 1 6  4  51 o 19.83000 0.8976000 20.44000 1.443000  19.21000 1.068000  1.236000       1.795000  
1 1 1 6  4  52 o 30.00000 0.5630000 30.56000 0.8702000 29.45000 0.7145000 1.112000       1.126000  
1 1 1 6  4  53 o 10.26000 1.397000  10.96000 2.043000  9.566000 1.905000  1.390000       2.794000  
1 1 1 6  4  54 o 24.65000 0.6554000 25.17000 1.006000  24.13000 0.8397000 1.039000       1.311000  
1 1 1 6  4  55 o 12.38000 1.354000  11.56000 2.069000  13.21000 1.748000  -1.648000      2.709000  
1 1 1 6  4  56 o 24.34000 0.6990000 24.38000 1.058000  24.30000 0.9135000 0.7448000E-01  1.398000  
1 1 1 6  4  57 o 31.20000 0.6675000 30.89000 1.092000  31.50000 0.7673000 -0.6085000     1.335000  
1 1 1 6  4  58 o 24.25000 0.8262000 23.77000 1.290000  24.73000 1.032000  -0.9533000     1.652000  
1 1 1 6  4  59 o 20.48000 0.9555000 19.74000 1.570000  21.22000 1.090000  -1.473000      1.911000  
1 1 1 6  4  60 o 9.324000 1.792000  8.270000 2.830000  10.38000 2.199000  -2.107000      3.584000  
1 1 1 6  4  61 o 9.931000 2.233000  10.36000 3.559000  9.501000 2.699000  0.8591000      4.466000  
1 1 1 6  4  62 o 9.380000 2.294000  9.749000 3.616000  9.010000 2.823000  0.7398000      4.587000  
1 1 1 6  4  63 o 10.46000 2.565000  9.628000 3.659000  11.30000 3.595000  -1.668000      5.130000  
1 1 1 6  4  64 o 18.98000 3.082000  ?        ?         18.98000 3.082000  ?              ?         
1 1 1 6  4  65 o 12.34000 4.281000  ?        ?         12.34000 4.281000  ?              ?         
1 1 1 6  5  0  o 565.8000 6.622000  565.8000 6.622000  565.8000 6.622000  -0.000000      0.000000  
1 1 1 6  5  1  o 252.1000 2.087000  251.9000 2.949000  252.3000 2.954000  -0.4516000     4.174000  
1 1 1 6  5  2  o 186.2000 1.545000  184.8000 2.169000  187.6000 2.202000  -2.816000      3.091000  
1 1 1 6  5  3  o 351.2000 2.907000  350.5000 4.103000  352.0000 4.119000  -1.466000      5.814000  
1 1 1 6  5  4  o 32.11000 0.4527000 30.43000 0.6375000 33.78000 0.6430000 -3.347000      0.9055000 
1 1 1 6  5  5  o 213.1000 1.766000  213.9000 2.507000  212.2000 2.487000  1.733000       3.531000  
1 1 1 6  5  6  o 127.3000 1.305000  128.3000 2.140000  126.3000 1.494000  2.044000       2.610000  
1 1 1 6  5  7  o 205.1000 2.083000  205.4000 3.405000  204.9000 2.401000  0.4805000      4.166000  
1 1 1 6  5  8  o 207.4000 2.110000  208.8000 3.462000  206.0000 2.414000  2.833000       4.220000  
1 1 1 6  5  9  o 256.7000 2.125000  254.4000 2.980000  259.0000 3.032000  -4.611000      4.251000  
1 1 1 6  5  10 o 205.1000 1.836000  206.3000 2.420000  203.9000 2.761000  2.375000       3.672000  
1 1 1 6  5  11 f 234.0000 2.377000  233.3000 2.734000  234.6000 3.888000  -1.306000      4.753000  
1 1 1 6  5  12 o 178.8000 1.811000  181.5000 2.133000  176.1000 2.927000  5.420000       3.622000  
1 1 1 6  5  13 o 126.9000 1.097000  127.8000 1.356000  126.0000 1.725000  1.832000       2.195000  
1 1 1 6  5  14 o 148.2000 1.274000  150.0000 1.585000  146.3000 1.995000  3.677000       2.548000  
1 1 1 6  5  15 o 290.4000 2.486000  290.1000 3.041000  290.6000 3.932000  -0.4261000     4.971000  
1 1 1 6  5  16 o 230.6000 2.261000  231.1000 2.424000  230.0000 3.816000  1.050000       4.521000  
1 1 1 6  5  17 o 98.37000 1.295000  98.95000 1.063000  97.79000 2.362000  1.167000       2.590000  
1 1 1 6  5  18 o 98.69000 1.324000  99.70000 1.197000  97.68000 2.362000  2.027000       2.648000  
1 1 1 6  5  19 o 188.1000 1.805000  188.2000 2.557000  188.0000 2.550000  0.1970000      3.611000  
1 1 1 6  5  20 o 69.90000 0.6173000 69.17000 0.8691000 70.62000 0.8768000 -1.457000      1.235000  
1 1 1 6  5  21 o 110.9000 1.080000  107.0000 1.474000  114.7000 1.579000  -7.753000      2.161000  
1 1 1 6  5  22 o 172.2000 1.856000  175.2000 2.913000  169.2000 2.300000  6.006000       3.711000  
1 1 1 6  5  23 o 52.64000 0.5789000 52.13000 0.8126000 53.15000 0.8247000 -1.020000      1.158000  
1 1 1 6  5  24 o 173.8000 1.494000  173.8000 2.364000  173.8000 1.828000  0.1082000E-01  2.989000  
1 1 1 6  5  25 o 126.3000 1.091000  125.3000 1.716000  127.3000 1.349000  -2.014000      2.183000  
1 1 1 6  5  26 o 125.9000 1.088000  124.4000 1.704000  127.4000 1.352000  -3.008000      2.176000  
1 1 1 6  5  27 o 82.47000 0.8334000 79.25000 1.381000  85.69000 0.9337000 -6.441000      1.667000  
1 1 1 6  5  28 o 30.11000 0.4720000 29.80000 0.7364000 30.41000 0.5905000 -0.6080000     0.9439000 
1 1 1 6  5  29 o 28.69000 0.4909000 28.38000 0.7678000 29.01000 0.6120000 -0.6328000     0.9819000 
1 1 1 6  5  30 o 23.39000 0.9893000 ?        ?         23.39000 0.9893000 ?              ?         
1 1 1 6  5  31 o 118.2000 1.293000  119.4000 2.016000  117.1000 1.621000  2.238000       2.586000  
1 1 1 6  5  32 o 75.52000 1.105000  ?        ?         75.52000 1.105000  ?              ?         
1 1 1 6  5  33 o 159.9000 1.377000  158.5000 2.165000  161.3000 1.704000  -2.841000      2.755000  
1 1 1 6  5  34 o 86.21000 0.9168000 85.53000 1.493000  86.89000 1.064000  -1.360000      1.834000  
1 1 1 6  5  35 o 96.70000 0.8551000 95.58000 1.342000  97.81000 1.060000  -2.234000      1.710000  
1 1 1 6  5  36 o 65.15000 0.7112000 63.64000 1.188000  66.66000 0.7828000 -3.019000      1.422000  
1 1 1 6  5  37 o 93.22000 0.8390000 93.66000 1.330000  92.78000 1.024000  0.8826000      1.678000  
1 1 1 6  5  38 o 39.81000 0.5273000 40.26000 0.8285000 39.35000 0.6525000 0.9069000      1.055000  
1 1 1 6  5  39 o 31.51000 0.5332000 31.53000 0.8462000 31.50000 0.6491000 0.3222000E-01  1.066000  
1 1 1 6  5  40 o 11.15000 1.489000  13.63000 1.812000  8.667000 2.363000  4.966000       2.978000  
1 1 1 6  5  41 o 31.05000 0.6351000 29.46000 0.9844000 32.65000 0.8027000 -3.192000      1.270000  
1 1 1 6  5  42 o 10.91000 1.205000  10.33000 1.927000  11.48000 1.450000  -1.144000      2.411000  
1 1 1 6  5  43 o 54.32000 0.6557000 54.52000 1.060000  54.12000 0.7714000 0.3946000      1.311000  
1 1 1 6  5  44 o 65.55000 0.7414000 66.20000 1.207000  64.91000 0.8608000 1.297000       1.483000  
1 1 1 6  5  45 o 15.42000 0.8398000 15.52000 1.309000  15.32000 1.053000  0.1922000      1.680000  
1 1 1 6  5  46 o 34.68000 0.5062000 34.60000 0.7893000 34.76000 0.6339000 -0.1672000     1.012000  
1 1 1 6  5  47 o 28.10000 0.6322000 28.63000 1.052000  27.57000 0.7018000 1.063000       1.264000  
1 1 1 6  5  48 o 12.53000 1.270000  12.65000 2.069000  12.41000 1.473000  0.2370000      2.539000  
1 1 1 6  5  49 o 34.16000 0.5486000 34.19000 0.8049000 34.12000 0.7457000 0.6928000E-01  1.097000  
1 1 1 6  5  50 o 16.35000 1.362000  15.97000 2.470000  16.73000 1.149000  -0.7610000     2.725000  
1 1 1 6  5  51 o 34.59000 0.5430000 34.92000 0.8522000 34.26000 0.6733000 0.6644000      1.086000  
1 1 1 6  5  52 o 36.18000 0.5381000 36.56000 0.8375000 35.80000 0.6758000 0.7593000      1.076000  
1 1 1 6  5  53 o 34.08000 0.5518000 34.55000 0.8560000 33.61000 0.6967000 0.9450000      1.104000  
1 1 1 6  5  54 o 34.30000 0.5596000 35.12000 0.8692000 33.48000 0.7052000 1.640000       1.119000  
1 1 1 6  5  55 o 27.75000 0.6255000 27.04000 0.9765000 28.47000 0.7819000 -1.429000      1.251000  
1 1 1 6  5  56 o 28.10000 0.6694000 28.06000 0.9619000 28.13000 0.9311000 -0.7226000E-01 1.339000  
1 1 1 6  5  57 o 23.18000 0.7465000 22.24000 1.148000  24.12000 0.9544000 -1.885000      1.493000  
1 1 1 6  5  58 o 16.02000 1.157000  15.61000 1.917000  16.44000 1.297000  -0.8351000     2.314000  
1 1 1 6  5  59 o 8.253000 1.978000  7.997000 2.884000  8.509000 2.709000  -0.5121000     3.957000  
1 1 1 6  5  60 o 13.74000 1.428000  12.90000 2.399000  14.58000 1.551000  -1.679000      2.857000  
1 1 1 6  5  61 o 5.611000 1.871000  6.506000 3.012000  4.716000 2.220000  1.790000       3.742000  
1 1 1 6  5  62 o 23.51000 1.995000  ?        ?         23.51000 1.995000  ?              ?         
1 1 1 6  5  63 o 6.920000 3.186000  ?        ?         6.920000 3.186000  ?              ?         
1 1 1 6  5  64 o 20.60000 3.024000  ?        ?         20.60000 3.024000  ?              ?         
1 1 1 6  6  0  o 415.2000 4.855000  415.2000 4.855000  415.2000 4.855000  -0.000000      0.000000  
1 1 1 6  6  1  o 258.4000 2.140000  258.4000 3.027000  258.4000 3.027000  -0.5206000E-01 4.281000  
1 1 1 6  6  2  o 297.1000 2.459000  295.6000 3.459000  298.7000 3.495000  -3.076000      4.917000  
1 1 1 6  6  3  o 342.3000 2.831000  342.4000 4.005000  342.2000 4.002000  0.2131000      5.662000  
1 1 1 6  6  4  o 198.5000 1.646000  199.5000 2.341000  197.5000 2.316000  2.003000       3.293000  
1 1 1 6  6  5  f 207.8000 1.861000  205.0000 2.785000  210.6000 2.469000  -5.511000      3.722000  
1 1 1 6  6  6  o 148.1000 1.507000  147.1000 2.450000  149.2000 1.755000  -2.055000      3.014000  
1 1 1 6  6  7  o 452.0000 4.577000  450.3000 7.460000  453.6000 5.305000  -3.299000      9.154000  
1 1 1 6  6  8  o 115.1000 0.9655000 114.8000 1.362000  115.5000 1.369000  -0.6443000     1.931000  
1 1 1 6  6  9  o 165.3000 1.417000  166.4000 1.749000  164.2000 2.230000  2.136000       2.835000  
1 1 1 6  6  10 o 218.1000 2.218000  217.0000 2.543000  219.1000 3.635000  -2.125000      4.436000  
1 1 1 6  6  11 o 116.5000 1.200000  117.4000 1.400000  115.6000 1.949000  1.761000       2.399000  
1 1 1 6  6  12 o 317.1000 2.709000  318.0000 3.330000  316.2000 4.274000  1.873000       5.418000  
1 1 1 6  6  13 o 71.73000 0.9237000 80.97000 1.437000  62.49000 1.161000  18.48000       1.847000  
1 1 1 6  6  14 o 114.1000 0.9908000 115.5000 1.233000  112.7000 1.551000  2.849000       1.982000  
1 1 1 6  6  15 o 211.5000 1.810000  212.4000 2.229000  210.6000 2.853000  1.788000       3.621000  
1 1 1 6  6  16 o 145.4000 1.443000  143.5000 1.514000  147.3000 2.458000  -3.859000      2.887000  
1 1 1 6  6  17 o 189.3000 1.940000  185.5000 2.179000  193.1000 3.210000  -7.670000      3.880000  
1 1 1 6  6  18 o 207.5000 2.106000  208.5000 2.446000  206.4000 3.428000  2.130000       4.211000  
1 1 1 6  6  19 o 64.01000 0.6979000 65.41000 0.8294000 62.61000 1.123000  2.795000       1.396000  
1 1 1 6  6  20 o 158.4000 1.426000  157.2000 1.853000  159.5000 2.167000  -2.319000      2.852000  
1 1 1 6  6  21 o 90.86000 0.8357000 90.54000 1.261000  91.17000 1.097000  -0.6294000     1.671000  
1 1 1 6  6  22 o 155.3000 1.664000  151.8000 2.530000  158.8000 2.161000  -7.005000      3.327000  
1 1 1 6  6  23 o 125.1000 1.276000  122.9000 2.059000  127.3000 1.508000  -4.386000      2.552000  
1 1 1 6  6  24 o 108.0000 0.9847000 106.4000 1.471000  109.7000 1.309000  -3.313000      1.969000  
1 1 1 6  6  25 o 133.7000 1.154000  133.0000 1.819000  134.3000 1.420000  -1.283000      2.308000  
1 1 1 6  6  26 o 122.3000 1.061000  122.1000 1.676000  122.5000 1.302000  -0.3900000     2.122000  
1 1 1 6  6  27 o 100.3000 0.8784000 99.75000 1.385000  100.8000 1.081000  -1.009000      1.757000  
1 1 1 6  6  28 o 60.83000 0.6775000 58.38000 1.078000  63.27000 0.8210000 -4.882000      1.355000  
1 1 1 6  6  29 o 114.7000 1.043000  113.4000 1.562000  116.1000 1.384000  -2.707000      2.087000  
1 1 1 6  6  30 f 48.81000 1.035000  ?        ?         48.81000 1.035000  ?              ?         
1 1 1 6  6  31 o 194.2000 1.982000  194.2000 3.239000  194.2000 2.285000  -0.1352000E-01 3.964000  
1 1 1 6  6  32 o 90.81000 0.8451000 90.61000 1.276000  91.00000 1.109000  -0.3936000     1.690000  
1 1 1 6  6  33 o 20.48000 0.7688000 20.14000 1.244000  20.83000 0.9037000 -0.6817000     1.538000  
1 1 1 6  6  34 o 63.72000 0.7191000 61.15000 1.148000  66.28000 0.8662000 -5.135000      1.438000  
1 1 1 6  6  35 o 17.73000 0.7657000 17.29000 1.192000  18.17000 0.9607000 -0.8761000     1.531000  
1 1 1 6  6  36 o 16.38000 0.8598000 18.19000 1.223000  14.57000 1.209000  3.625000       1.720000  
1 1 1 6  6  37 o 62.52000 0.6181000 61.45000 0.9660000 63.58000 0.7713000 -2.129000      1.236000  
1 1 1 6  6  38 o 63.17000 0.6142000 63.37000 0.9706000 62.97000 0.7529000 0.3966000      1.228000  
1 1 1 6  6  39 o 67.93000 0.6381000 67.23000 1.002000  68.63000 0.7905000 -1.401000      1.276000  
1 1 1 6  6  40 o 29.93000 0.5154000 29.82000 0.8106000 30.05000 0.6367000 -0.2288000     1.031000  
1 1 1 6  6  41 o 77.87000 0.7472000 77.87000 1.129000  77.87000 0.9794000 -0.8018000E-02 1.494000  
1 1 1 6  6  42 o 47.78000 0.7109000 47.53000 1.013000  48.03000 0.9973000 -0.4988000     1.422000  
1 1 1 6  6  43 o 18.41000 0.7292000 18.58000 1.112000  18.24000 0.9430000 0.3430000      1.458000  
1 1 1 6  6  44 o 47.17000 0.6157000 46.88000 0.9876000 47.47000 0.7354000 -0.5891000     1.231000  
1 1 1 6  6  45 o 42.77000 0.6016000 43.28000 0.9638000 42.26000 0.7203000 1.024000       1.203000  
1 1 1 6  6  46 o 53.63000 0.6394000 53.58000 1.079000  53.67000 0.6864000 -0.9121000E-01 1.279000  
1 1 1 6  6  47 o 18.12000 0.8957000 18.33000 1.459000  17.90000 1.040000  0.4336000      1.791000  
1 1 1 6  6  48 o 37.99000 0.5128000 38.39000 0.7996000 37.58000 0.6424000 0.8068000      1.026000  
1 1 1 6  6  49 o 6.017000 1.626000  7.382000 2.547000  4.653000 2.021000  2.729000       3.252000  
1 1 1 6  6  50 o 16.26000 0.8266000 15.95000 1.286000  16.57000 1.039000  -0.6244000     1.653000  
1 1 1 6  6  51 o 13.55000 1.067000  13.70000 1.556000  13.40000 1.460000  0.3022000      2.133000  
1 1 1 6  6  52 o 14.04000 1.154000  14.61000 1.899000  13.46000 1.311000  1.156000       2.308000  
1 1 1 6  6  53 o 23.97000 0.6460000 24.24000 0.9870000 23.70000 0.8339000 0.5351000      1.292000  
1 1 1 6  6  54 o 20.95000 0.7256000 20.82000 1.113000  21.09000 0.9313000 -0.2626000     1.451000  
1 1 1 6  6  55 o 41.87000 0.5556000 41.62000 0.8623000 42.12000 0.7009000 -0.5034000     1.111000  
1 1 1 6  6  56 o 31.19000 0.6018000 31.36000 0.9276000 31.02000 0.7669000 0.3427000      1.204000  
1 1 1 6  6  57 o 4.266000 1.435000  3.788000 1.853000  4.744000 2.191000  -0.9560000     2.869000  
1 1 1 6  6  58 o 5.797000 1.764000  6.491000 2.706000  5.103000 2.263000  1.388000       3.527000  
1 1 1 6  6  59 o 12.21000 1.858000  13.33000 3.087000  11.08000 2.069000  2.242000       3.716000  
1 1 1 6  6  60 o 8.056000 2.293000  7.868000 3.237000  8.244000 3.249000  -0.3757000     4.586000  
1 1 1 6  6  61 o 8.103000 3.321000  ?        ?         8.103000 3.321000  ?              ?         
1 1 1 6  6  62 o 8.777000 3.576000  ?        ?         8.777000 3.576000  ?              ?         
1 1 1 6  6  63 o 26.23000 2.142000  ?        ?         26.23000 2.142000  ?              ?         
1 1 1 6  6  64 f 30.56000 2.212000  ?        ?         30.56000 2.212000  ?              ?         
1 1 1 6  7  0  o 255.5000 2.992000  255.5000 2.992000  255.5000 2.992000  -0.000000      0.000000  
1 1 1 6  7  1  o 310.4000 2.568000  311.1000 3.639000  309.6000 3.624000  1.472000       5.136000  
1 1 1 6  7  2  o 365.5000 3.023000  366.7000 4.289000  364.3000 4.262000  2.488000       6.047000  
1 1 1 6  7  3  o 364.0000 3.010000  367.0000 4.293000  361.0000 4.222000  6.039000       6.021000  
1 1 1 6  7  4  o 199.8000 2.035000  201.2000 3.338000  198.4000 2.327000  2.754000       4.069000  
1 1 1 6  7  5  o 293.9000 2.979000  293.4000 4.860000  294.5000 3.445000  -1.117000      5.957000  
1 1 1 6  7  6  o 287.7000 2.917000  287.4000 4.762000  288.0000 3.369000  -0.5926000     5.833000  
1 1 1 6  7  7  o 273.5000 2.267000  270.1000 3.169000  276.9000 3.243000  -6.783000      4.535000  
1 1 1 6  7  8  o 465.8000 3.985000  465.0000 4.866000  466.6000 6.312000  -1.622000      7.969000  
1 1 1 6  7  9  o 161.9000 1.652000  161.3000 1.901000  162.5000 2.703000  -1.120000      3.305000  
1 1 1 6  7  10 o 248.9000 2.531000  247.6000 2.902000  250.2000 4.147000  -2.536000      5.062000  
1 1 1 6  7  11 f 253.6000 2.172000  253.0000 2.651000  254.3000 3.440000  -1.364000      4.343000  
1 1 1 6  7  12 o 122.8000 1.062000  124.8000 1.328000  120.8000 1.659000  4.004000       2.125000  
1 1 1 6  7  13 o 327.0000 3.213000  325.6000 3.411000  328.5000 5.445000  -2.898000      6.425000  
1 1 1 6  7  14 o 82.36000 0.8722000 82.05000 1.005000  82.67000 1.425000  -0.6151000     1.744000  
1 1 1 6  7  15 o 185.8000 1.602000  182.1000 1.914000  189.6000 2.570000  -7.483000      3.204000  
1 1 1 6  7  16 o 164.7000 1.419000  163.1000 1.716000  166.3000 2.260000  -3.223000      2.838000  
1 1 1 6  7  17 o 231.6000 1.984000  231.1000 2.423000  232.1000 3.143000  -0.9770000     3.968000  
1 1 1 6  7  18 o 57.62000 0.7586000 59.76000 1.098000  55.48000 1.047000  4.275000       1.517000  
1 1 1 6  7  19 o 214.0000 2.188000  210.6000 2.471000  217.5000 3.611000  -6.926000      4.376000  
1 1 1 6  7  20 o 83.17000 1.433000  83.17000 1.433000  ?        ?         ?              ?         
1 1 1 6  7  21 o 152.7000 1.469000  151.9000 2.068000  153.5000 2.087000  -1.624000      2.938000  
1 1 1 6  7  22 o 156.4000 1.346000  155.4000 2.121000  157.3000 1.657000  -1.858000      2.691000  
1 1 1 6  7  23 o 101.0000 1.004000  99.63000 1.685000  102.3000 1.093000  -2.707000      2.009000  
1 1 1 6  7  24 o 181.7000 1.847000  180.1000 2.999000  183.3000 2.156000  -3.221000      3.694000  
1 1 1 6  7  25 o 169.2000 1.525000  168.5000 2.297000  169.9000 2.005000  -1.481000      3.049000  
1 1 1 6  7  26 o 165.1000 1.419000  163.7000 2.231000  166.4000 1.753000  -2.715000      2.837000  
1 1 1 6  7  27 o 99.96000 0.9164000 99.06000 1.376000  100.9000 1.211000  -1.801000      1.833000  
1 1 1 6  7  28 o 120.0000 1.042000  118.8000 1.636000  121.2000 1.291000  -2.436000      2.084000  
1 1 1 6  7  29 o 151.7000 1.551000  151.3000 2.530000  152.1000 1.795000  -0.7940000     3.103000  
1 1 1 6  7  30 o 20.69000 1.184000  ?        ?         20.69000 1.184000  ?              ?         
1 1 1 6  7  31 f 128.2000 1.113000  127.5000 1.752000  129.0000 1.372000  -1.577000      2.225000  
1 1 1 6  7  32 o 45.24000 0.6486000 42.51000 0.9835000 47.98000 0.8458000 -5.472000      1.297000  
1 1 1 6  7  33 o 41.08000 0.5964000 41.54000 0.9717000 40.63000 0.6918000 0.9034000      1.193000  
1 1 1 6  7  34 o 31.22000 0.5283000 31.93000 0.8225000 30.51000 0.6632000 1.422000       1.057000  
1 1 1 6  7  35 o 94.74000 0.8419000 94.40000 1.328000  95.08000 1.035000  -0.6763000     1.684000  
1 1 1 6  7  36 o 67.77000 0.7413000 65.69000 1.235000  69.86000 0.8199000 -4.167000      1.483000  
1 1 1 6  7  37 o 85.01000 0.7707000 84.64000 1.215000  85.39000 0.9486000 -0.7485000     1.541000  
1 1 1 6  7  38 o 71.70000 0.6655000 70.70000 1.043000  72.70000 0.8268000 -2.002000      1.331000  
1 1 1 6  7  39 o 7.366000 1.485000  7.293000 2.223000  7.438000 1.971000  -0.1454000     2.971000  
1 1 1 6  7  40 o 52.75000 0.5378000 52.04000 0.8409000 53.46000 0.6706000 -1.425000      1.076000  
1 1 1 6  7  41 o 37.21000 0.4856000 37.25000 0.7572000 37.17000 0.6081000 0.8099000E-01  0.9711000 
1 1 1 6  7  42 o 37.51000 0.5197000 37.44000 0.7645000 37.58000 0.7042000 -0.1389000     1.039000  
1 1 1 6  7  43 o 67.51000 0.7997000 68.55000 1.253000  66.46000 0.9940000 2.090000       1.599000  
1 1 1 6  7  44 f 24.48000 0.6219000 24.40000 0.8902000 24.56000 0.8686000 -0.1592000     1.244000  
1 1 1 6  7  45 o 19.44000 0.8260000 19.75000 1.305000  19.13000 1.013000  0.6191000      1.652000  
1 1 1 6  7  46 o 26.30000 0.8862000 27.37000 1.489000  25.24000 0.9610000 2.130000       1.772000  
1 1 1 6  7  47 o 23.74000 0.5949000 24.66000 0.9036000 22.82000 0.7741000 1.836000       1.190000  
1 1 1 6  7  48 o 16.89000 0.9073000 16.62000 1.452000  17.16000 1.089000  -0.5384000     1.815000  
1 1 1 6  7  49 o 16.56000 0.7979000 16.27000 1.243000  16.85000 1.001000  -0.5856000     1.596000  
1 1 1 6  7  50 o 13.92000 0.9736000 13.40000 1.535000  14.45000 1.198000  -1.052000      1.947000  
1 1 1 6  7  51 o 25.12000 0.6058000 25.68000 0.9208000 24.55000 0.7876000 1.130000       1.212000  
1 1 1 6  7  52 o 33.31000 0.5433000 33.10000 0.8341000 33.52000 0.6963000 -0.4194000     1.087000  
1 1 1 6  7  53 o 43.86000 0.6213000 44.13000 1.039000  43.58000 0.6818000 0.5451000      1.243000  
1 1 1 6  7  54 o 32.39000 0.6225000 31.82000 1.018000  32.96000 0.7173000 -1.138000      1.245000  
1 1 1 6  7  55 o 14.24000 1.011000  14.16000 1.536000  14.31000 1.316000  -0.1543000     2.023000  
1 1 1 6  7  56 o 13.78000 1.077000  15.05000 1.474000  12.52000 1.569000  2.534000       2.153000  
1 1 1 6  7  57 o 14.66000 1.288000  13.46000 2.131000  15.86000 1.449000  -2.404000      2.577000  
1 1 1 6  7  58 o 7.066000 1.945000  6.956000 2.717000  7.175000 2.783000  -0.2191000     3.890000  
1 1 1 6  7  59 o 6.758000 2.088000  6.291000 2.816000  7.225000 3.084000  -0.9340000     4.176000  
1 1 1 6  7  60 o 7.944000 3.327000  ?        ?         7.944000 3.327000  ?              ?         
1 1 1 6  7  61 o 27.41000 1.918000  ?        ?         27.41000 1.918000  ?              ?         
1 1 1 6  7  62 o 14.27000 3.643000  ?        ?         14.27000 3.643000  ?              ?         
1 1 1 6  7  63 o 28.74000 2.193000  ?        ?         28.74000 2.193000  ?              ?         
1 1 1 6  8  0  o 46.83000 0.6460000 46.83000 0.6460000 46.83000 0.6460000 0.000000       0.000000  
1 1 1 6  8  1  o 116.7000 0.9784000 118.4000 1.402000  115.1000 1.365000  3.369000       1.957000  
1 1 1 6  8  2  o 266.0000 2.202000  265.8000 3.112000  266.1000 3.115000  -0.2990000     4.404000  
1 1 1 6  8  3  o 179.0000 1.816000  177.7000 2.952000  180.2000 2.117000  -2.565000      3.632000  
1 1 1 6  8  4  o 404.2000 4.098000  403.8000 6.690000  404.6000 4.734000  -0.7353000     8.196000  
1 1 1 6  8  5  o 359.7000 3.643000  358.4000 5.937000  360.9000 4.222000  -2.482000      7.285000  
1 1 1 6  8  6  o 207.6000 1.724000  203.2000 2.385000  212.1000 2.490000  -8.902000      3.448000  
1 1 1 6  8  7  o 382.5000 3.418000  383.5000 4.487000  381.4000 5.157000  2.076000       6.836000  
1 1 1 6  8  8  o 315.7000 3.210000  312.9000 3.663000  318.4000 5.272000  -5.490000      6.420000  
1 1 1 6  8  9  o 68.93000 0.7698000 66.85000 0.8659000 71.01000 1.273000  -4.165000      1.540000  
1 1 1 6  8  10 o 239.0000 2.134000  245.6000 2.879000  232.5000 3.150000  13.11000       4.267000  
1 1 1 6  8  11 o 339.4000 3.325000  339.7000 3.555000  339.2000 5.619000  0.5141000      6.649000  
1 1 1 6  8  12 o 134.4000 1.215000  133.3000 1.577000  135.6000 1.850000  -2.362000      2.431000  
1 1 1 6  8  13 o 402.2000 3.431000  405.9000 4.247000  398.5000 5.389000  7.357000       6.861000  
1 1 1 6  8  14 o 162.4000 1.393000  164.0000 1.728000  160.8000 2.186000  3.185000       2.786000  
1 1 1 6  8  15 f 212.7000 1.830000  209.7000 2.202000  215.7000 2.923000  -5.954000      3.659000  
1 1 1 6  8  16 o 24.05000 0.5440000 24.25000 0.7544000 23.85000 0.7840000 0.4081000      1.088000  
1 1 1 6  8  17 o 132.5000 1.146000  131.5000 1.390000  133.4000 1.821000  -1.912000      2.291000  
1 1 1 6  8  18 o 84.86000 0.7529000 84.78000 0.9207000 84.94000 1.191000  -0.1576000     1.506000  
1 1 1 6  8  19 o 295.5000 2.831000  294.2000 3.988000  296.8000 4.019000  -2.509000      5.662000  
1 1 1 6  8  20 o 99.08000 0.9690000 99.03000 1.370000  99.13000 1.371000  -0.9744000E-01 1.938000  
1 1 1 6  8  21 o 93.80000 0.9202000 93.01000 1.292000  94.60000 1.310000  -1.586000      1.840000  
1 1 1 6  8  22 o 91.98000 0.8438000 90.78000 1.264000  93.18000 1.119000  -2.408000      1.688000  
1 1 1 6  8  23 o 139.2000 1.254000  137.8000 1.882000  140.5000 1.658000  -2.660000      2.508000  
1 1 1 6  8  24 o 180.4000 1.773000  179.4000 2.988000  181.4000 1.908000  -2.025000      3.545000  
1 1 1 6  8  25 o 53.99000 0.6644000 53.36000 1.011000  54.62000 0.8618000 -1.264000      1.329000  
1 1 1 6  8  26 o 178.2000 1.602000  175.9000 2.397000  180.6000 2.127000  -4.705000      3.205000  
1 1 1 6  8  27 o 77.64000 0.7000000 77.42000 1.106000  77.86000 0.8583000 -0.4458000     1.400000  
1 1 1 6  8  28 o 98.11000 1.028000  99.03000 1.689000  97.19000 1.171000  1.833000       2.055000  
1 1 1 6  8  29 o 65.43000 0.9747000 ?        ?         65.43000 0.9747000 ?              ?         
1 1 1 6  8  30 o 82.95000 0.7452000 81.47000 1.165000  84.43000 0.9292000 -2.970000      1.490000  
1 1 1 6  8  31 o 82.39000 0.9249000 80.44000 1.419000  84.35000 1.186000  -3.910000      1.850000  
1 1 1 6  8  32 o 38.93000 0.5053000 38.99000 0.7999000 38.87000 0.6176000 0.1223000      1.011000  
1 1 1 6  8  33 o 12.76000 1.071000  12.55000 1.709000  12.98000 1.293000  -0.4258000     2.142000  
1 1 1 6  8  34 o 120.0000 1.049000  119.8000 1.658000  120.3000 1.285000  -0.4519000     2.098000  
1 1 1 6  8  35 o 65.84000 0.6328000 65.69000 0.9986000 65.99000 0.7775000 -0.3027000     1.266000  
1 1 1 6  8  36 o 71.79000 0.7976000 69.95000 1.279000  73.64000 0.9530000 -3.686000      1.595000  
1 1 1 6  8  37 o 48.53000 0.5313000 48.55000 0.8378000 48.50000 0.6537000 0.4557000E-01  1.063000  
1 1 1 6  8  38 o 55.60000 0.6293000 54.72000 1.050000  56.47000 0.6939000 -1.751000      1.259000  
1 1 1 6  8  39 o 16.21000 0.7281000 16.45000 1.105000  15.96000 0.9483000 0.4974000      1.456000  
1 1 1 6  8  40 o 59.47000 0.5780000 58.92000 0.9058000 60.02000 0.7182000 -1.104000      1.156000  
1 1 1 6  8  41 o 24.47000 0.5588000 22.98000 0.8910000 25.97000 0.6747000 -2.988000      1.118000  
1 1 1 6  8  42 o 11.80000 1.022000  11.81000 1.587000  11.79000 1.288000  0.2147000E-01  2.044000  
1 1 1 6  8  43 o 20.77000 0.6630000 21.14000 0.9371000 20.39000 0.9381000 0.7567000      1.326000  
1 1 1 6  8  44 o 29.80000 0.5750000 30.32000 0.7996000 29.28000 0.8265000 1.034000       1.150000  
1 1 1 6  8  45 o 27.38000 0.8211000 28.01000 1.424000  26.75000 0.8178000 1.265000       1.642000  
1 1 1 6  8  46 o 34.16000 0.5939000 34.11000 0.9616000 34.22000 0.6973000 -0.1027000     1.188000  
1 1 1 6  8  47 o 14.64000 1.310000  15.01000 2.171000  14.27000 1.466000  0.7392000      2.620000  
1 1 1 6  8  48 o 25.95000 0.5677000 25.35000 0.8877000 26.54000 0.7079000 -1.191000      1.135000  
1 1 1 6  8  49 o 27.73000 0.5622000 28.85000 0.8547000 26.61000 0.7306000 2.241000       1.124000  
1 1 1 6  8  50 o 29.98000 0.5527000 29.34000 0.8547000 30.63000 0.7009000 -1.294000      1.105000  
1 1 1 6  8  51 o 34.65000 0.5273000 34.37000 0.8129000 34.93000 0.6719000 -0.5557000     1.055000  
1 1 1 6  8  52 o 35.64000 0.5310000 35.85000 0.8199000 35.43000 0.6750000 0.4122000      1.062000  
1 1 1 6  8  53 o 29.22000 0.5701000 29.61000 0.8718000 28.83000 0.7350000 0.7855000      1.140000  
1 1 1 6  8  54 o 21.47000 0.7319000 22.17000 1.024000  20.76000 1.046000  1.412000       1.464000  
1 1 1 6  8  55 o 30.08000 0.6743000 29.59000 1.122000  30.57000 0.7482000 -0.9849000     1.349000  
1 1 1 6  8  56 o 12.44000 1.453000  12.35000 2.314000  12.54000 1.758000  -0.1894000     2.906000  
1 1 1 6  8  57 o 17.19000 1.115000  17.58000 1.748000  16.80000 1.386000  0.7798000      2.231000  
1 1 1 6  8  58 o 9.783000 2.261000  8.746000 3.079000  10.82000 3.312000  -2.073000      4.522000  
1 1 1 6  8  60 o 6.216000 2.915000  ?        ?         6.216000 2.915000  ?              ?         
1 1 1 6  8  61 o 30.96000 1.887000  ?        ?         30.96000 1.887000  ?              ?         
1 1 1 6  8  62 o 47.75000 1.776000  ?        ?         47.75000 1.776000  ?              ?         
1 1 1 6  9  0  o 180.9000 2.125000  180.9000 2.125000  180.9000 2.125000  -0.000000      0.000000  
1 1 1 6  9  1  o 180.9000 1.503000  180.4000 2.120000  181.4000 2.131000  -0.9593000     3.005000  
1 1 1 6  9  2  o 234.5000 2.387000  236.5000 3.921000  232.5000 2.725000  3.944000       4.775000  
1 1 1 6  9  3  o 433.7000 4.401000  433.4000 7.188000  434.0000 5.079000  -0.5262000     8.801000  
1 1 1 6  9  4  o 292.1000 2.963000  292.3000 4.843000  291.8000 3.415000  0.4257000      5.926000  
1 1 1 6  9  5  o 146.5000 1.323000  145.6000 1.721000  147.4000 2.009000  -1.838000      2.645000  
1 1 1 6  9  6  o 329.1000 2.941000  330.7000 3.873000  327.4000 4.427000  3.372000       5.882000  
1 1 1 6  9  7  o 120.8000 1.661000  120.8000 1.661000  ?        ?         ?              ?         
1 1 1 6  9  8  o 271.8000 3.561000  272.3000 3.189000  271.3000 6.368000  0.9882000      7.122000  
1 1 1 6  9  9  f 355.5000 3.613000  353.3000 4.133000  357.8000 5.927000  -4.423000      7.226000  
1 1 1 6  9  10 o 430.8000 3.855000  429.1000 5.022000  432.4000 5.850000  -3.299000      7.710000  
1 1 1 6  9  11 o 86.98000 0.7717000 86.29000 0.9399000 87.68000 1.224000  -1.388000      1.543000  
1 1 1 6  9  12 o 209.4000 1.803000  205.8000 2.163000  213.0000 2.886000  -7.277000      3.606000  
1 1 1 6  9  13 o 274.3000 2.341000  276.5000 2.895000  272.0000 3.680000  4.464000       4.683000  
1 1 1 6  9  14 o 103.4000 0.9053000 101.8000 1.091000  105.0000 1.445000  -3.210000      1.811000  
1 1 1 6  9  15 o 183.0000 1.570000  183.7000 1.932000  182.4000 2.476000  1.230000       3.141000  
1 1 1 6  9  16 o 193.6000 1.655000  196.0000 2.059000  191.1000 2.592000  4.955000       3.310000  
1 1 1 6  9  17 o 131.3000 1.131000  133.3000 1.409000  129.4000 1.768000  3.904000       2.261000  
1 1 1 6  9  18 o 153.6000 1.322000  153.9000 1.622000  153.3000 2.087000  0.5468000      2.644000  
1 1 1 6  9  19 o 112.9000 1.096000  111.3000 1.531000  114.5000 1.570000  -3.119000      2.193000  
1 1 1 6  9  20 o 93.18000 0.8577000 93.49000 1.300000  92.87000 1.119000  0.6191000      1.715000  
1 1 1 6  9  21 o 166.3000 1.495000  165.6000 2.253000  167.0000 1.966000  -1.392000      2.990000  
1 1 1 6  9  22 f 36.78000 0.6219000 33.64000 0.8896000 39.91000 0.8693000 -6.266000      1.244000  
1 1 1 6  9  23 o 62.45000 0.7231000 61.80000 1.113000  63.10000 0.9238000 -1.297000      1.446000  
1 1 1 6  9  24 o 109.6000 0.9966000 108.6000 1.497000  110.5000 1.316000  -1.973000      1.993000  
1 1 1 6  9  25 o 73.62000 0.7576000 72.65000 1.272000  74.59000 0.8240000 -1.946000      1.515000  
1 1 1 6  9  26 o 149.3000 1.516000  145.7000 2.436000  152.9000 1.806000  -7.239000      3.033000  
1 1 1 6  9  27 o 19.51000 0.8119000 19.92000 1.261000  19.11000 1.023000  0.8025000      1.624000  
1 1 1 6  9  28 o 58.68000 0.7932000 60.48000 1.147000  56.88000 1.096000  3.599000       1.586000  
1 1 1 6  9  29 f 112.1000 0.9776000 110.6000 1.532000  113.6000 1.215000  -2.992000      1.955000  
1 1 1 6  9  30 o 93.98000 0.9936000 94.77000 1.636000  93.19000 1.128000  1.585000       1.987000  
1 1 1 6  9  31 o 61.35000 0.6160000 60.67000 0.9312000 62.02000 0.8066000 -1.347000      1.232000  
1 1 1 6  9  32 o 52.57000 0.6487000 50.86000 1.047000  54.28000 0.7666000 -3.417000      1.297000  
1 1 1 6  9  33 o 17.20000 0.7737000 17.71000 1.187000  16.69000 0.9923000 1.017000       1.547000  
1 1 1 6  9  34 o 88.27000 0.7912000 87.55000 1.245000  89.00000 0.9761000 -1.450000      1.582000  
1 1 1 6  9  35 o 36.86000 0.6514000 38.28000 1.038000  35.44000 0.7878000 2.836000       1.303000  
1 1 1 6  9  36 o 60.72000 0.5978000 60.07000 0.9414000 61.38000 0.7371000 -1.308000      1.196000  
1 1 1 6  9  37 o 55.78000 0.5603000 55.56000 0.8832000 56.00000 0.6896000 -0.4368000     1.121000  
1 1 1 6  9  38 o 47.52000 0.5093000 46.40000 0.7960000 48.64000 0.6356000 -2.244000      1.019000  
1 1 1 6  9  39 o 39.67000 0.4896000 39.36000 0.7663000 39.97000 0.6097000 -0.6099000     0.9793000 
1 1 1 6  9  40 f 69.65000 0.6463000 68.80000 1.013000  70.51000 0.8030000 -1.715000      1.293000  
1 1 1 6  9  41 o 25.48000 0.6135000 26.42000 1.008000  24.54000 0.6996000 1.879000       1.227000  
1 1 1 6  9  42 o 17.09000 0.7236000 17.66000 1.097000  16.53000 0.9438000 1.130000       1.447000  
1 1 1 6  9  43 o 17.83000 0.7083000 18.39000 1.074000  17.27000 0.9234000 1.121000       1.417000  
1 1 1 6  9  44 o 10.28000 1.542000  10.42000 2.195000  10.14000 2.166000  0.2866000      3.084000  
1 1 1 6  9  45 o 58.08000 0.6432000 58.44000 0.9102000 57.72000 0.9090000 0.7176000      1.286000  
1 1 1 6  9  46 o 22.06000 0.7241000 22.00000 1.134000  22.11000 0.9002000 -0.1158000     1.448000  
1 1 1 6  9  47 o 15.85000 1.136000  17.11000 1.980000  14.58000 1.114000  2.524000       2.272000  
1 1 1 6  9  48 o 20.30000 0.8546000 21.35000 1.233000  19.25000 1.184000  2.101000       1.709000  
1 1 1 6  9  49 o 42.90000 0.5274000 42.90000 0.8186000 42.90000 0.6652000 -0.6840000E-02 1.055000  
1 1 1 6  9  50 o 30.98000 0.5497000 30.74000 0.8442000 31.22000 0.7042000 -0.4850000     1.099000  
1 1 1 6  9  51 o 19.72000 0.7196000 19.88000 1.080000  19.56000 0.9516000 0.3184000      1.439000  
1 1 1 6  9  52 o 20.93000 0.6902000 20.11000 1.070000  21.75000 0.8719000 -1.640000      1.380000  
1 1 1 6  9  53 o 10.08000 1.374000  10.87000 1.924000  9.282000 1.961000  1.593000       2.748000  
1 1 1 6  9  54 o 16.62000 0.8661000 16.11000 1.321000  17.13000 1.121000  -1.020000      1.732000  
1 1 1 6  9  55 o 16.42000 1.025000  16.06000 1.700000  16.79000 1.146000  -0.7307000     2.050000  
1 1 1 6  9  56 o 9.068000 1.887000  9.657000 2.796000  8.479000 2.535000  1.178000       3.774000  
1 1 1 6  9  57 o 26.27000 1.710000  ?        ?         26.27000 1.710000  ?              ?         
1 1 1 6  9  58 o 24.39000 1.951000  ?        ?         24.39000 1.951000  ?              ?         
1 1 1 6  9  59 o 7.277000 3.249000  ?        ?         7.277000 3.249000  ?              ?         
1 1 1 6  9  61 o 23.13000 2.318000  ?        ?         23.13000 2.318000  ?              ?         
1 1 1 6  10 0  o 146.9000 2.008000  146.9000 2.008000  146.9000 2.008000  -0.000000      0.000000  
1 1 1 6  10 1  o 194.7000 1.984000  195.3000 3.244000  194.2000 2.284000  1.123000       3.967000  
1 1 1 6  10 2  o 380.3000 3.868000  383.7000 6.356000  376.9000 4.410000  6.816000       7.736000  
1 1 1 6  10 3  o 198.4000 2.023000  199.2000 3.311000  197.6000 2.325000  1.560000       4.046000  
1 1 1 6  10 4  o 413.7000 3.545000  410.2000 4.294000  417.3000 5.642000  -7.088000      7.090000  
1 1 1 6  10 5  o 286.1000 2.561000  285.5000 3.343000  286.7000 3.881000  -1.198000      5.122000  
1 1 1 6  10 6  o 581.4000 7.701000  578.3000 6.776000  584.6000 13.83000  -6.286000      15.40000  
1 1 1 6  10 7  o 519.6000 5.571000  517.8000 7.008000  521.4000 8.663000  -3.662000      11.14000  
1 1 1 6  10 8  f 327.9000 2.807000  325.8000 3.409000  330.0000 4.461000  -4.163000      5.614000  
1 1 1 6  10 9  o 377.6000 3.233000  375.6000 3.932000  379.6000 5.133000  -3.973000      6.466000  
1 1 1 6  10 10 o 128.2000 1.108000  128.4000 1.360000  127.9000 1.749000  0.4782000      2.216000  
1 1 1 6  10 11 o 435.5000 3.718000  439.6000 4.603000  431.4000 5.841000  8.191000       7.436000  
1 1 1 6  10 12 o 164.3000 1.412000  164.2000 1.727000  164.3000 2.233000  -0.1667000     2.823000  
1 1 1 6  10 13 o 235.3000 2.010000  237.2000 2.486000  233.4000 3.159000  3.786000       4.020000  
1 1 1 6  10 14 o 131.5000 1.129000  134.6000 1.422000  128.5000 1.755000  6.050000       2.259000  
1 1 1 6  10 15 o 19.41000 0.8093000 15.62000 1.444000  23.19000 0.7321000 -7.575000      1.619000  
1 1 1 6  10 16 o 93.16000 0.8140000 95.03000 1.021000  91.29000 1.268000  3.738000       1.628000  
1 1 1 6  10 17 o 83.26000 0.7394000 82.22000 0.8952000 84.31000 1.177000  -2.086000      1.479000  
1 1 1 6  10 18 o 111.4000 1.012000  111.1000 1.320000  111.7000 1.534000  -0.6058000     2.024000  
1 1 1 6  10 19 o 108.8000 0.9916000 109.4000 1.505000  108.2000 1.292000  1.182000       1.983000  
1 1 1 6  10 20 o 87.62000 0.8109000 87.95000 1.229000  87.28000 1.058000  0.6743000      1.622000  
1 1 1 6  10 21 o 205.0000 1.842000  205.5000 2.791000  204.5000 2.403000  1.008000       3.683000  
1 1 1 6  10 22 o 132.1000 1.194000  131.7000 1.800000  132.6000 1.568000  -0.9721000     2.388000  
1 1 1 6  10 23 o 161.0000 1.550000  160.6000 2.189000  161.4000 2.196000  -0.8399000     3.101000  
1 1 1 6  10 24 o 149.0000 1.342000  148.4000 2.022000  149.7000 1.765000  -1.284000      2.684000  
1 1 1 6  10 25 o 88.87000 0.9821000 85.54000 1.480000  92.19000 1.291000  -6.647000      1.964000  
1 1 1 6  10 26 o 76.09000 1.055000  76.76000 1.891000  75.42000 0.9368000 1.338000       2.110000  
1 1 1 6  10 27 o 127.0000 1.771000  130.9000 3.109000  123.1000 1.697000  7.755000       3.542000  
1 1 1 6  10 28 o 54.13000 0.8764000 ?        ?         54.13000 0.8764000 ?              ?         
1 1 1 6  10 29 o 128.3000 1.389000  125.4000 2.117000  131.1000 1.797000  -5.655000      2.777000  
1 1 1 6  10 30 o 49.09000 0.5243000 49.82000 0.8355000 48.36000 0.6336000 1.457000       1.049000  
1 1 1 6  10 31 o 36.29000 0.4970000 36.01000 0.7908000 36.58000 0.6022000 -0.5636000     0.9940000 
1 1 1 6  10 32 o 58.08000 0.5724000 58.19000 0.9065000 57.97000 0.6991000 0.2249000      1.145000  
1 1 1 6  10 33 o 56.11000 0.6500000 53.44000 1.086000  58.77000 0.7145000 -5.334000      1.300000  
1 1 1 6  10 34 o 139.2000 1.206000  137.6000 1.893000  140.7000 1.496000  -3.166000      2.413000  
1 1 1 6  10 35 o 73.02000 0.6845000 72.76000 1.080000  73.28000 0.8411000 -0.5132000     1.369000  
1 1 1 6  10 36 o 9.147000 1.412000  9.959000 2.073000  8.335000 1.917000  1.624000       2.824000  
1 1 1 6  10 37 o 30.99000 0.5002000 31.03000 0.7898000 30.96000 0.6140000 0.7498000E-01  1.000000  
1 1 1 6  10 38 o 47.45000 0.5092000 47.11000 0.8009000 47.79000 0.6290000 -0.6790000     1.018000  
1 1 1 6  10 39 o 26.98000 0.5237000 27.08000 0.8231000 26.88000 0.6475000 0.2007000      1.047000  
1 1 1 6  10 40 o 20.42000 0.6277000 20.03000 0.9912000 20.81000 0.7704000 -0.7784000     1.255000  
1 1 1 6  10 41 o 51.73000 0.5364000 51.47000 0.8432000 51.99000 0.6633000 -0.5108000     1.073000  
1 1 1 6  10 42 o 22.70000 0.5952000 22.95000 0.9272000 22.44000 0.7464000 0.5162000      1.190000  
1 1 1 6  10 43 o 60.46000 0.7035000 60.24000 1.145000  60.68000 0.8182000 -0.4430000     1.407000  
1 1 1 6  10 44 o 28.64000 0.5294000 29.39000 0.8209000 27.89000 0.6688000 1.503000       1.059000  
1 1 1 6  10 45 o 6.729000 1.749000  6.587000 2.517000  6.871000 2.428000  -0.2843000     3.498000  
1 1 1 6  10 46 o 27.51000 0.6055000 27.51000 0.8611000 27.50000 0.8514000 0.1884000E-02  1.211000  
1 1 1 6  10 47 f 29.51000 0.5548000 29.36000 0.8465000 29.66000 0.7174000 -0.3025000     1.110000  
1 1 1 6  10 48 o 15.46000 0.9521000 16.78000 1.477000  14.15000 1.201000  2.635000       1.904000  
1 1 1 6  10 49 o 11.30000 1.697000  11.22000 2.891000  11.38000 1.779000  -0.1599000     3.395000  
1 1 1 6  10 50 o 19.79000 0.8344000 19.98000 1.132000  19.60000 1.226000  0.3814000      1.669000  
1 1 1 6  10 51 o 32.43000 0.5569000 32.68000 0.8608000 32.18000 0.7067000 0.4979000      1.114000  
1 1 1 6  10 52 o 16.81000 0.8661000 17.21000 1.299000  16.40000 1.146000  0.8091000      1.732000  
1 1 1 6  10 53 o 15.01000 0.9744000 16.27000 1.366000  13.75000 1.390000  2.520000       1.949000  
1 1 1 6  10 54 o 13.02000 1.152000  13.51000 1.698000  12.53000 1.558000  0.9829000      2.305000  
1 1 1 6  10 55 f 26.97000 0.8640000 26.53000 1.288000  27.41000 1.152000  -0.8858000     1.728000  
1 1 1 6  10 56 o 19.97000 2.121000  ?        ?         19.97000 2.121000  ?              ?         
1 1 1 6  10 57 o 38.73000 1.524000  ?        ?         38.73000 1.524000  ?              ?         
1 1 1 6  10 58 o 26.94000 1.896000  ?        ?         26.94000 1.896000  ?              ?         
1 1 1 6  10 59 o 24.33000 2.153000  ?        ?         24.33000 2.153000  ?              ?         
1 1 1 6  11 0  o 193.1000 3.217000  193.1000 3.217000  193.1000 3.217000  0.000000       0.000000  
1 1 1 6  11 1  o 199.7000 2.141000  200.3000 3.324000  199.2000 2.700000  1.070000       4.282000  
1 1 1 6  11 2  o 112.2000 1.216000  109.8000 1.854000  114.5000 1.574000  -4.691000      2.432000  
1 1 1 6  11 3  o 219.5000 2.159000  218.5000 2.295000  220.5000 3.658000  -2.015000      4.318000  
1 1 1 6  11 4  o 217.5000 2.331000  218.4000 2.961000  216.7000 3.600000  1.714000       4.662000  
1 1 1 6  11 5  o 91.29000 1.102000  92.28000 1.578000  90.30000 1.540000  1.985000       2.205000  
1 1 1 6  11 6  o 65.71000 0.7213000 65.10000 0.8307000 66.32000 1.179000  -1.227000      1.443000  
1 1 1 6  11 7  o 130.7000 1.421000  134.8000 2.254000  126.6000 1.731000  8.133000       2.842000  
1 1 1 6  11 8  o 206.5000 1.773000  204.6000 2.148000  208.4000 2.822000  -3.813000      3.547000  
1 1 1 6  11 9  o 7.485000 1.381000  7.401000 1.856000  7.569000 2.046000  -0.1678000     2.762000  
1 1 1 6  11 10 o 73.18000 0.6626000 72.35000 0.8049000 74.02000 1.053000  -1.668000      1.325000  
1 1 1 6  11 11 o 428.7000 3.687000  423.5000 4.442000  434.0000 5.886000  -10.51000      7.374000  
1 1 1 6  11 12 o 117.9000 1.019000  118.7000 1.259000  117.0000 1.603000  1.649000       2.038000  
1 1 1 6  11 13 o 250.7000 2.145000  251.7000 2.640000  249.6000 3.382000  2.113000       4.290000  
1 1 1 6  11 14 o 120.2000 1.086000  122.5000 1.451000  118.0000 1.616000  4.479000       2.172000  
1 1 1 6  11 15 o 57.86000 0.5450000 58.44000 0.6783000 57.29000 0.8532000 1.155000       1.090000  
1 1 1 6  11 16 o 176.4000 1.512000  178.3000 1.878000  174.5000 2.370000  3.855000       3.024000  
1 1 1 6  11 17 o 21.31000 0.6540000 21.18000 1.065000  21.44000 0.7586000 -0.2589000     1.308000  
1 1 1 6  11 18 o 74.06000 0.8345000 74.05000 1.054000  74.06000 1.294000  -0.9880000E-02 1.669000  
1 1 1 6  11 19 o 68.08000 0.5998000 68.13000 0.8475000 68.02000 0.8490000 0.1091000      1.200000  
1 1 1 6  11 20 f 74.64000 0.6711000 74.26000 1.060000  75.02000 0.8228000 -0.7623000     1.342000  
1 1 1 6  11 21 o 125.1000 1.084000  125.8000 1.722000  124.3000 1.316000  1.542000       2.168000  
1 1 1 6  11 22 o 90.22000 0.8308000 89.33000 1.247000  91.10000 1.098000  -1.774000      1.662000  
1 1 1 6  11 23 o 102.2000 0.9353000 102.2000 1.415000  102.3000 1.223000  -0.1102000     1.871000  
1 1 1 6  11 24 o 36.35000 0.4931000 35.85000 0.7484000 36.86000 0.6422000 -1.002000      0.9862000 
1 1 1 6  11 25 o 92.71000 1.122000  92.40000 1.585000  93.02000 1.587000  -0.6232000     2.243000  
1 1 1 6  11 26 o 110.0000 1.204000  110.3000 1.875000  109.6000 1.511000  0.7953000      2.408000  
1 1 1 6  11 27 o 25.01000 1.004000  25.26000 1.687000  24.76000 1.089000  0.4998000      2.009000  
1 1 1 6  11 28 o 42.83000 0.7712000 41.87000 1.390000  43.79000 0.6689000 -1.926000      1.542000  
1 1 1 6  11 29 o 14.95000 1.014000  15.73000 1.581000  14.17000 1.271000  1.563000       2.029000  
1 1 1 6  11 30 o 6.361000 1.598000  7.187000 2.350000  5.535000 2.166000  1.652000       3.196000  
1 1 1 6  11 31 o 15.12000 0.8760000 14.43000 1.442000  15.82000 0.9948000 -1.395000      1.752000  
1 1 1 6  11 32 o 95.98000 0.8521000 95.45000 1.344000  96.51000 1.048000  -1.069000      1.704000  
1 1 1 6  11 33 o 60.74000 0.6004000 59.57000 0.9435000 61.91000 0.7427000 -2.332000      1.201000  
1 1 1 6  11 34 o 168.2000 1.452000  167.2000 2.289000  169.1000 1.789000  -1.942000      2.905000  
1 1 1 6  11 35 o 63.29000 0.6116000 62.52000 0.9615000 64.07000 0.7563000 -1.550000      1.223000  
1 1 1 6  11 36 o 125.9000 1.095000  125.1000 1.725000  126.7000 1.349000  -1.627000      2.190000  
1 1 1 6  11 37 o 35.70000 0.4909000 35.32000 0.7778000 36.09000 0.5993000 -0.7792000     0.9819000 
1 1 1 6  11 38 o 108.5000 0.9517000 107.5000 1.496000  109.6000 1.177000  -2.066000      1.903000  
1 1 1 6  11 39 o 69.37000 0.6472000 69.05000 1.021000  69.68000 0.7961000 -0.6270000     1.294000  
1 1 1 6  11 40 o 67.23000 0.7178000 66.34000 1.203000  68.11000 0.7829000 -1.773000      1.436000  
1 1 1 6  11 41 o 35.07000 0.4995000 35.77000 0.7836000 34.36000 0.6196000 1.408000       0.9990000 
1 1 1 6  11 42 o 25.87000 0.6519000 25.78000 1.062000  25.97000 0.7568000 -0.1916000     1.304000  
1 1 1 6  11 43 o 52.62000 0.5466000 52.90000 0.8615000 52.35000 0.6731000 0.5498000      1.093000  
1 1 1 6  11 44 f 31.76000 0.6078000 32.97000 0.9877000 30.55000 0.7087000 2.418000       1.216000  
1 1 1 6  11 45 o 21.00000 0.6413000 21.76000 0.9882000 20.23000 0.8176000 1.534000       1.283000  
1 1 1 6  11 46 o 19.98000 0.7207000 19.81000 1.054000  20.16000 0.9829000 -0.3528000     1.441000  
1 1 1 6  11 47 o 12.22000 1.160000  12.34000 1.658000  12.10000 1.622000  0.2424000      2.320000  
1 1 1 6  11 48 o 11.57000 1.218000  11.71000 1.842000  11.44000 1.594000  0.2645000      2.436000  
1 1 1 6  11 49 o 10.34000 1.501000  9.684000 2.488000  10.99000 1.681000  -1.303000      3.003000  
1 1 1 6  11 50 o 13.33000 1.251000  12.60000 2.033000  14.06000 1.456000  -1.457000      2.501000  
1 1 1 6  11 51 o 33.57000 0.6694000 32.95000 1.075000  34.18000 0.7983000 -1.230000      1.339000  
1 1 1 6  11 52 o 22.63000 0.7297000 22.43000 1.079000  22.82000 0.9832000 -0.3861000     1.459000  
1 1 1 6  11 53 o 17.72000 0.8514000 17.32000 1.319000  18.12000 1.077000  -0.8067000     1.703000  
1 1 1 6  11 54 o 5.135000 1.706000  5.232000 2.514000  5.037000 2.307000  0.1949000      3.412000  
1 1 1 6  11 55 o 11.55000 2.058000  11.41000 3.279000  11.69000 2.489000  -0.2708000     4.117000  
1 1 1 6  11 56 o 34.23000 1.532000  ?        ?         34.23000 1.532000  ?              ?         
1 1 1 6  11 57 o 14.59000 3.240000  ?        ?         14.59000 3.240000  ?              ?         
1 1 1 6  11 58 o 19.26000 2.607000  ?        ?         19.26000 2.607000  ?              ?         
1 1 1 6  12 0  o 227.6000 3.781000  227.6000 3.781000  227.6000 3.781000  0.000000       0.000000  
1 1 1 6  12 1  o 154.4000 2.107000  153.8000 2.096000  154.9000 3.656000  -1.104000      4.214000  
1 1 1 6  12 2  o 164.6000 1.677000  164.5000 1.935000  164.6000 2.739000  -0.1134000     3.354000  
1 1 1 6  12 3  o 108.6000 0.9872000 109.0000 1.297000  108.2000 1.489000  0.8536000      1.974000  
1 1 1 6  12 4  o 264.7000 2.703000  260.3000 3.049000  269.1000 4.464000  -8.809000      5.406000  
1 1 1 6  12 5  o 116.5000 1.199000  115.6000 1.373000  117.3000 1.967000  -1.722000      2.399000  
1 1 1 6  12 6  o 272.3000 2.338000  268.9000 2.818000  275.8000 3.732000  -6.949000      4.677000  
1 1 1 6  12 7  f 130.6000 1.128000  130.0000 1.374000  131.1000 1.789000  -1.101000      2.256000  
1 1 1 6  12 8  o 155.7000 1.345000  153.0000 1.611000  158.5000 2.154000  -5.505000      2.690000  
1 1 1 6  12 9  o 194.1000 1.667000  193.0000 2.029000  195.2000 2.646000  -2.155000      3.334000  
1 1 1 6  12 10 o 76.11000 0.6819000 76.50000 0.8430000 75.72000 1.072000  0.7850000      1.364000  
1 1 1 6  12 11 o 169.3000 1.454000  169.6000 1.786000  169.1000 2.295000  0.5060000      2.908000  
1 1 1 6  12 12 o 152.1000 1.312000  150.1000 1.581000  154.1000 2.095000  -4.011000      2.625000  
1 1 1 6  12 13 o 136.6000 1.184000  133.8000 1.415000  139.3000 1.898000  -5.532000      2.368000  
1 1 1 6  12 14 o 243.2000 2.180000  243.6000 2.861000  242.8000 3.291000  0.7762000      4.361000  
1 1 1 6  12 15 o 11.63000 1.088000  12.93000 1.167000  10.32000 1.836000  2.607000       2.175000  
1 1 1 6  12 16 o 70.60000 0.6677000 70.80000 0.8758000 70.40000 1.008000  0.3931000      1.335000  
1 1 1 6  12 17 o 161.8000 1.459000  160.0000 1.887000  163.6000 2.225000  -3.583000      2.917000  
1 1 1 6  12 18 o 57.50000 0.5659000 58.44000 0.7521000 56.57000 0.8458000 1.876000       1.132000  
1 1 1 6  12 19 o 99.77000 0.8447000 99.07000 1.186000  100.5000 1.204000  -1.393000      1.689000  
1 1 1 6  12 20 o 150.8000 1.303000  152.5000 2.079000  149.1000 1.572000  3.385000       2.606000  
1 1 1 6  12 21 o 47.20000 0.4888000 46.46000 0.7771000 47.94000 0.5930000 -1.476000      0.9775000 
1 1 1 6  12 22 o 82.66000 0.7371000 83.32000 1.174000  81.99000 0.8919000 1.330000       1.474000  
1 1 1 6  12 23 o 61.13000 0.5778000 61.01000 0.9164000 61.24000 0.7040000 -0.2291000     1.156000  
1 1 1 6  12 24 o 73.28000 0.8359000 73.77000 1.303000  72.78000 1.047000  0.9979000      1.672000  
1 1 1 6  12 25 o 112.4000 1.164000  111.5000 1.889000  113.3000 1.359000  -1.750000      2.327000  
1 1 1 6  12 26 o 86.63000 0.9698000 85.83000 1.497000  87.44000 1.234000  -1.612000      1.940000  
1 1 1 6  12 27 f 65.81000 0.7700000 64.69000 1.197000  66.93000 0.9686000 -2.241000      1.540000  
1 1 1 6  12 28 o 73.82000 0.7072000 72.44000 1.063000  75.20000 0.9330000 -2.757000      1.414000  
1 1 1 6  12 29 o 95.02000 0.9627000 94.24000 1.621000  95.80000 1.039000  -1.563000      1.925000  
1 1 1 6  12 30 o 132.9000 1.367000  132.4000 2.227000  133.4000 1.586000  -1.025000      2.734000  
1 1 1 6  12 31 o 120.7000 1.102000  119.6000 1.655000  121.9000 1.457000  -2.263000      2.205000  
1 1 1 6  12 32 o 74.92000 0.7294000 74.25000 1.095000  75.58000 0.9641000 -1.337000      1.459000  
1 1 1 6  12 33 o 64.12000 0.6277000 63.09000 0.9874000 65.15000 0.7753000 -2.054000      1.255000  
1 1 1 6  12 34 o 75.09000 0.6939000 73.97000 1.090000  76.21000 0.8593000 -2.239000      1.388000  
1 1 1 6  12 35 o 7.753000 1.492000  7.773000 2.303000  7.734000 1.897000  0.3861000E-01  2.984000  
1 1 1 6  12 36 o 49.78000 0.6084000 49.86000 0.9955000 49.70000 0.6997000 0.1648000      1.217000  
1 1 1 6  12 37 o 56.58000 0.6464000 54.54000 1.083000  58.63000 0.7057000 -4.089000      1.293000  
1 1 1 6  12 38 o 90.85000 0.8116000 91.04000 1.286000  90.66000 0.9907000 0.3789000      1.623000  
1 1 1 6  12 39 o 64.56000 0.6153000 64.35000 0.9728000 64.78000 0.7537000 -0.4283000     1.231000  
1 1 1 6  12 40 o 38.17000 0.4996000 37.68000 0.7895000 38.66000 0.6125000 -0.9769000     0.9993000 
1 1 1 6  12 41 o 72.30000 0.8001000 72.64000 1.309000  71.96000 0.9200000 0.6819000      1.600000  
1 1 1 6  12 42 o 7.196000 1.479000  6.142000 2.304000  8.249000 1.855000  -2.107000      2.958000  
1 1 1 6  12 43 o 40.61000 0.6026000 41.08000 0.9873000 40.15000 0.6910000 0.9314000      1.205000  
1 1 1 6  12 44 o 80.04000 0.7322000 79.10000 1.148000  80.98000 0.9089000 -1.880000      1.464000  
1 1 1 6  12 45 o 5.305000 1.524000  5.700000 2.291000  4.910000 2.011000  0.7902000      3.048000  
1 1 1 6  12 46 o 35.10000 0.5240000 34.87000 0.8218000 35.32000 0.6504000 -0.4476000     1.048000  
1 1 1 6  12 47 o 33.25000 0.5924000 32.98000 0.9760000 33.52000 0.6718000 -0.5419000     1.185000  
1 1 1 6  12 48 o 20.77000 0.7643000 19.92000 1.139000  21.61000 1.020000  -1.689000      1.529000  
1 1 1 6  12 49 o 12.31000 1.169000  12.32000 1.775000  12.30000 1.523000  0.1626000E-01  2.339000  
1 1 1 6  12 50 o 28.87000 0.5937000 28.50000 0.9012000 29.24000 0.7732000 -0.7388000     1.187000  
1 1 1 6  12 51 o 18.84000 0.8722000 18.12000 1.444000  19.55000 0.9785000 -1.433000      1.744000  
1 1 1 6  12 52 o 10.04000 1.549000  12.17000 1.855000  7.915000 2.482000  4.259000       3.098000  
1 1 1 6  12 53 o 13.88000 2.037000  ?        ?         13.88000 2.037000  ?              ?         
1 1 1 6  12 54 o 21.28000 1.274000  20.38000 2.128000  22.17000 1.403000  -1.782000      2.548000  
1 1 1 6  12 55 o 9.351000 3.297000  ?        ?         9.351000 3.297000  ?              ?         
1 1 1 6  12 56 o 10.15000 3.351000  ?        ?         10.15000 3.351000  ?              ?         
1 1 1 6  12 57 o 11.94000 3.257000  ?        ?         11.94000 3.257000  ?              ?         
1 1 1 6  13 0  o 102.2000 1.412000  102.2000 1.412000  102.2000 1.412000  -0.000000      0.000000  
1 1 1 6  13 1  o 107.3000 1.435000  107.0000 1.277000  107.6000 2.569000  -0.5814000     2.869000  
1 1 1 6  13 2  f 245.4000 2.616000  253.7000 3.436000  237.0000 3.945000  16.74000       5.232000  
1 1 1 6  13 3  o 139.6000 1.849000  138.7000 1.636000  140.4000 3.316000  -1.709000      3.698000  
1 1 1 6  13 4  o 138.4000 1.378000  135.8000 1.436000  141.0000 2.351000  -5.158000      2.755000  
1 1 1 6  13 5  o 98.30000 0.8591000 98.09000 1.049000  98.51000 1.361000  -0.4183000     1.718000  
1 1 1 6  13 6  o 61.91000 0.5776000 61.04000 0.7003000 62.78000 0.9188000 -1.742000      1.155000  
1 1 1 6  13 7  o 208.0000 1.792000  203.7000 2.138000  212.3000 2.876000  -8.544000      3.583000  
1 1 1 6  13 8  o 207.3000 1.781000  205.1000 2.151000  209.6000 2.839000  -4.461000      3.562000  
1 1 1 6  13 9  o 67.56000 0.7856000 72.34000 1.276000  62.78000 0.9166000 9.563000       1.571000  
1 1 1 6  13 10 o 207.3000 1.782000  204.9000 2.149000  209.8000 2.844000  -4.987000      3.565000  
1 1 1 6  13 11 o 155.3000 1.341000  152.5000 1.607000  158.0000 2.147000  -5.486000      2.682000  
1 1 1 6  13 12 o 203.1000 1.821000  204.3000 2.400000  201.9000 2.739000  2.375000       3.642000  
1 1 1 6  13 13 o 227.1000 2.226000  228.9000 2.403000  225.4000 3.748000  3.499000       4.452000  
1 1 1 6  13 14 o 45.76000 0.5299000 47.02000 0.7707000 44.51000 0.7275000 2.508000       1.060000  
1 1 1 6  13 15 o 47.63000 0.5665000 46.71000 0.6635000 48.54000 0.9185000 -1.829000      1.133000  
1 1 1 6  13 16 o 146.3000 1.320000  145.3000 1.715000  147.3000 2.007000  -2.031000      2.639000  
1 1 1 6  13 17 o 105.2000 0.8879000 105.4000 1.257000  105.0000 1.255000  0.3257000      1.776000  
1 1 1 6  13 18 o 82.37000 0.7081000 84.15000 1.022000  80.60000 0.9808000 3.550000       1.416000  
1 1 1 6  13 19 o 111.8000 1.087000  116.3000 1.597000  107.2000 1.476000  9.078000       2.175000  
1 1 1 6  13 20 o 141.4000 1.226000  144.2000 1.968000  138.5000 1.464000  5.687000       2.453000  
1 1 1 6  13 21 o 25.07000 0.5077000 24.46000 0.8460000 25.68000 0.5617000 -1.220000      1.015000  
1 1 1 6  13 22 o 181.7000 1.568000  183.8000 2.501000  179.6000 1.891000  4.139000       3.135000  
1 1 1 6  13 23 o 56.39000 0.7442000 ?        ?         56.39000 0.7442000 ?              ?         
1 1 1 6  13 24 o 89.16000 1.244000  ?        ?         89.16000 1.244000  ?              ?         
1 1 1 6  13 25 o 47.91000 0.6572000 47.34000 1.037000  48.48000 0.8079000 -1.143000      1.314000  
1 1 1 6  13 26 o 66.18000 0.7799000 65.99000 1.214000  66.36000 0.9795000 -0.3705000     1.560000  
1 1 1 6  13 27 o 20.47000 0.8734000 18.90000 1.359000  22.04000 1.097000  -3.135000      1.747000  
1 1 1 6  13 28 o 26.27000 0.6291000 25.09000 0.9299000 27.45000 0.8474000 -2.354000      1.258000  
1 1 1 6  13 29 o 182.3000 1.640000  179.7000 2.451000  184.9000 2.178000  -5.228000      3.279000  
1 1 1 6  13 30 o 134.0000 1.372000  131.8000 2.219000  136.3000 1.616000  -4.541000      2.745000  
1 1 1 6  13 31 o 109.0000 1.092000  107.4000 1.832000  110.6000 1.189000  -3.146000      2.184000  
1 1 1 6  13 32 o 121.2000 1.250000  118.3000 2.008000  124.2000 1.488000  -5.896000      2.499000  
1 1 1 6  13 33 o 83.25000 0.7911000 83.65000 1.200000  82.84000 1.031000  0.8110000      1.582000  
1 1 1 6  13 34 f 44.48000 0.5062000 44.23000 0.8042000 44.72000 0.6150000 -0.4862000     1.012000  
1 1 1 6  13 35 o 22.63000 0.5675000 22.30000 0.9198000 22.96000 0.6648000 -0.6666000     1.135000  
1 1 1 6  13 36 o 54.30000 0.5454000 53.73000 0.8600000 54.88000 0.6711000 -1.145000      1.091000  
1 1 1 6  13 37 o 33.67000 0.4855000 33.60000 0.7706000 33.73000 0.5909000 -0.1369000     0.9711000 
1 1 1 6  13 38 o 12.49000 0.9647000 12.60000 1.550000  12.37000 1.148000  0.2267000      1.929000  
1 1 1 6  13 39 o 56.35000 0.5629000 55.77000 0.8865000 56.94000 0.6938000 -1.167000      1.126000  
1 1 1 6  13 40 o 23.91000 0.6788000 24.27000 1.116000  23.56000 0.7728000 0.7070000      1.358000  
1 1 1 6  13 41 o 62.08000 0.6005000 61.98000 0.9479000 62.18000 0.7376000 -0.1993000     1.201000  
1 1 1 6  13 42 o 54.87000 0.6918000 53.89000 1.083000  55.85000 0.8605000 -1.964000      1.384000  
1 1 1 6  13 43 o 62.06000 0.6067000 62.18000 0.9610000 61.94000 0.7410000 0.2368000      1.213000  
1 1 1 6  13 44 o 40.58000 0.5147000 40.68000 0.8075000 40.48000 0.6386000 0.1964000      1.029000  
1 1 1 6  13 45 o 58.33000 0.5884000 58.40000 0.9277000 58.27000 0.7240000 0.1274000      1.177000  
1 1 1 6  13 46 o 28.45000 0.5606000 28.95000 0.8689000 27.95000 0.7086000 1.004000       1.121000  
1 1 1 6  13 47 o 14.20000 0.9829000 14.40000 1.521000  14.00000 1.246000  0.3959000      1.966000  
1 1 1 6  13 48 o 34.45000 0.5398000 33.79000 0.8400000 35.11000 0.6783000 -1.323000      1.080000  
1 1 1 6  13 49 o 17.55000 0.8755000 17.68000 1.253000  17.42000 1.223000  0.2536000      1.751000  
1 1 1 6  13 50 o 10.05000 1.545000  10.60000 2.104000  9.507000 2.262000  1.089000       3.089000  
1 1 1 6  13 51 o 15.66000 1.236000  14.56000 1.744000  16.75000 1.751000  -2.191000      2.471000  
1 1 1 6  13 52 o 19.35000 1.503000  18.29000 2.151000  20.40000 2.101000  -2.111000      3.007000  
1 1 1 6  13 53 o 26.15000 1.235000  26.94000 1.657000  25.35000 1.831000  1.588000       2.470000  
1 1 1 6  14 0  o 158.9000 1.869000  158.9000 1.869000  158.9000 1.869000  0.000000       0.000000  
1 1 1 6  14 1  o 38.37000 0.5036000 38.67000 0.7087000 38.07000 0.7155000 0.5916000      1.007000  
1 1 1 6  14 2  o 205.9000 2.801000  205.2000 2.783000  206.7000 4.862000  -1.409000      5.602000  
1 1 1 6  14 3  o 139.6000 1.823000  142.1000 1.677000  137.0000 3.238000  5.143000       3.647000  
1 1 1 6  14 4  o 57.10000 0.7448000 52.25000 0.9982000 61.95000 1.106000  -9.700000      1.490000  
1 1 1 6  14 5  o 224.7000 2.017000  222.4000 2.609000  227.0000 3.077000  -4.542000      4.034000  
1 1 1 6  14 6  o 155.7000 1.349000  151.3000 1.596000  160.1000 2.176000  -8.879000      2.698000  
1 1 1 6  14 7  o 191.6000 1.645000  190.8000 2.002000  192.5000 2.611000  -1.761000      3.290000  
1 1 1 6  14 8  o 199.6000 1.714000  198.6000 2.087000  200.5000 2.720000  -1.941000      3.428000  
1 1 1 6  14 9  o 100.7000 0.9244000 97.83000 1.174000  103.6000 1.428000  -5.812000      1.849000  
1 1 1 6  14 10 o 84.73000 0.8911000 83.81000 1.018000  85.66000 1.463000  -1.847000      1.782000  
1 1 1 6  14 11 o 107.0000 1.065000  107.5000 1.146000  106.6000 1.796000  0.8481000      2.130000  
1 1 1 6  14 12 o 32.50000 0.4828000 33.43000 0.6996000 31.58000 0.6655000 1.853000       0.9656000 
1 1 1 6  14 13 o 83.44000 0.8281000 87.39000 1.222000  79.50000 1.118000  7.891000       1.656000  
1 1 1 6  14 14 o 164.5000 1.414000  165.4000 1.742000  163.7000 2.227000  1.655000       2.827000  
1 1 1 6  14 15 f 105.2000 0.9199000 103.8000 1.110000  106.6000 1.467000  -2.768000      1.840000  
1 1 1 6  14 16 o 115.5000 1.048000  115.1000 1.366000  115.9000 1.589000  -0.7924000     2.096000  
1 1 1 6  14 17 o 58.76000 0.5353000 57.99000 0.7506000 59.54000 0.7633000 -1.553000      1.071000  
1 1 1 6  14 18 o 123.5000 1.035000  124.4000 1.474000  122.6000 1.454000  1.765000       2.071000  
1 1 1 6  14 19 o 135.8000 1.135000  135.8000 1.606000  135.7000 1.605000  0.8388000E-01  2.270000  
1 1 1 6  14 20 o 58.29000 0.6996000 57.13000 1.082000  59.45000 0.8876000 -2.324000      1.399000  
1 1 1 6  14 21 o 62.96000 0.7061000 63.05000 1.165000  62.86000 0.7983000 0.1925000      1.412000  
1 1 1 6  14 22 o 63.35000 0.9487000 ?        ?         63.35000 0.9487000 ?              ?         
1 1 1 6  14 23 o 163.5000 1.412000  164.7000 2.246000  162.3000 1.710000  2.384000       2.824000  
1 1 1 6  14 24 o 9.982000 1.462000  7.899000 2.676000  12.07000 1.176000  -4.168000      2.923000  
1 1 1 6  14 25 o 38.85000 0.5945000 39.06000 1.007000  38.65000 0.6321000 0.4082000      1.189000  
1 1 1 6  14 26 o 41.71000 0.5703000 42.68000 0.9765000 40.74000 0.5893000 1.943000       1.141000  
1 1 1 6  14 27 o 162.8000 1.470000  162.5000 2.218000  163.2000 1.929000  -0.7132000     2.939000  
1 1 1 6  14 28 o 67.14000 0.6643000 67.52000 1.011000  66.76000 0.8625000 0.7618000      1.329000  
1 1 1 6  14 29 o 152.5000 1.381000  152.6000 2.090000  152.3000 1.804000  0.2467000      2.761000  
1 1 1 6  14 30 o 55.00000 0.5926000 54.71000 0.9103000 55.29000 0.7591000 -0.5849000     1.185000  
1 1 1 6  14 31 o 155.5000 1.407000  154.4000 2.119000  156.7000 1.853000  -2.215000      2.814000  
1 1 1 6  14 32 o 44.75000 0.5827000 43.92000 0.9869000 45.59000 0.6199000 -1.671000      1.165000  
1 1 1 6  14 33 o 43.71000 0.5922000 43.87000 0.9591000 43.54000 0.6951000 0.3353000      1.184000  
1 1 1 6  14 34 f 45.10000 0.6100000 45.20000 0.9473000 44.99000 0.7688000 0.2154000      1.220000  
1 1 1 6  14 35 o 20.39000 0.6390000 20.63000 0.9647000 20.16000 0.8383000 0.4697000      1.278000  
1 1 1 6  14 36 o 71.43000 0.6591000 71.34000 1.043000  71.52000 0.8062000 -0.1799000     1.318000  
1 1 1 6  14 37 o 21.35000 0.5913000 21.48000 0.9430000 21.22000 0.7135000 0.2615000      1.183000  
1 1 1 6  14 38 o 32.65000 0.4909000 32.65000 0.7818000 32.64000 0.5939000 0.5135000E-02  0.9818000 
1 1 1 6  14 39 o 11.93000 1.261000  11.47000 2.152000  12.39000 1.316000  -0.9173000     2.523000  
1 1 1 6  14 40 o 28.01000 0.5238000 28.76000 0.8240000 27.26000 0.6467000 1.501000       1.048000  
1 1 1 6  14 41 o 56.75000 0.6812000 56.87000 1.118000  56.63000 0.7785000 0.2437000      1.362000  
1 1 1 6  14 42 o 34.47000 0.5729000 33.91000 0.9617000 35.04000 0.6229000 -1.126000      1.146000  
1 1 1 6  14 43 o 14.88000 0.8630000 15.12000 1.352000  14.63000 1.072000  0.4958000      1.726000  
1 1 1 6  14 44 o 6.296000 1.537000  7.737000 2.341000  4.855000 1.992000  2.882000       3.073000  
1 1 1 6  14 45 o 6.255000 1.570000  5.926000 2.317000  6.584000 2.120000  -0.6575000     3.141000  
1 1 1 6  14 46 o 17.90000 0.7982000 18.25000 1.229000  17.54000 1.019000  0.7064000      1.596000  
1 1 1 6  14 47 o 24.48000 0.6318000 24.70000 0.9872000 24.27000 0.7888000 0.4317000      1.264000  
1 1 1 6  14 48 o 17.65000 0.8180000 17.71000 1.282000  17.60000 1.016000  0.1107000      1.636000  
1 1 1 6  14 49 o 22.19000 0.8984000 22.18000 1.242000  22.19000 1.298000  -0.8610000E-02 1.797000  
1 1 1 6  14 50 o 19.45000 1.023000  18.53000 1.437000  20.37000 1.457000  -1.842000      2.047000  
1 1 1 6  14 51 o 16.20000 1.710000  15.55000 2.417000  16.85000 2.419000  -1.304000      3.419000  
1 1 1 6  14 52 o 11.97000 2.195000  12.30000 2.973000  11.64000 3.231000  0.6648000      4.391000  
1 1 1 6  15 0  f 89.58000 1.247000  89.58000 1.247000  89.58000 1.247000  0.000000       0.000000  
1 1 1 6  15 1  o 120.6000 1.299000  123.5000 1.690000  117.6000 1.972000  5.878000       2.597000  
1 1 1 6  15 2  o 186.3000 1.893000  187.1000 2.199000  185.4000 3.081000  1.679000       3.786000  
1 1 1 6  15 3  o 98.28000 1.017000  98.07000 1.172000  98.49000 1.662000  -0.4183000     2.034000  
1 1 1 6  15 4  o 134.1000 1.209000  135.8000 1.602000  132.5000 1.810000  3.230000       2.417000  
1 1 1 6  15 5  o 44.67000 0.5718000 43.99000 0.7266000 45.35000 0.8830000 -1.361000      1.144000  
1 1 1 6  15 6  o 145.6000 1.255000  145.4000 1.535000  145.9000 1.986000  -0.5159000     2.510000  
1 1 1 6  15 7  o 121.4000 1.174000  120.2000 1.643000  122.7000 1.677000  -2.477000      2.348000  
1 1 1 6  15 8  o 157.2000 1.604000  156.9000 1.847000  157.4000 2.623000  -0.4793000     3.208000  
1 1 1 6  15 9  o 36.61000 0.4947000 38.70000 0.5661000 34.52000 0.8115000 4.177000       0.9894000 
1 1 1 6  15 10 o 154.1000 1.328000  153.2000 1.616000  154.9000 2.107000  -1.688000      2.656000  
1 1 1 6  15 11 f 58.52000 0.6198000 59.56000 0.8961000 57.48000 0.8564000 2.073000       1.240000  
1 1 1 6  15 12 o 194.7000 1.675000  193.3000 2.031000  196.2000 2.665000  -2.941000      3.351000  
1 1 1 6  15 13 o 181.4000 1.560000  181.5000 1.913000  181.3000 2.464000  0.2198000      3.120000  
1 1 1 6  15 14 o 102.2000 0.8902000 103.3000 1.106000  101.1000 1.395000  2.227000       1.780000  
1 1 1 6  15 15 o 103.1000 0.8964000 104.4000 1.117000  101.8000 1.402000  2.628000       1.793000  
1 1 1 6  15 16 o 45.41000 0.4918000 46.54000 0.6621000 44.27000 0.7274000 2.265000       0.9836000 
1 1 1 6  15 17 o 87.15000 0.8594000 87.19000 1.217000  87.10000 1.214000  0.9605000E-01  1.719000  
1 1 1 6  15 18 o 63.13000 0.5684000 64.21000 0.8164000 62.05000 0.7912000 2.163000       1.137000  
1 1 1 6  15 19 o 87.63000 0.8125000 88.30000 1.236000  86.96000 1.055000  1.332000       1.625000  
1 1 1 6  15 20 o 164.8000 1.483000  165.6000 1.954000  163.9000 2.231000  1.785000       2.966000  
1 1 1 6  15 21 o 110.1000 1.143000  109.7000 1.865000  110.5000 1.321000  -0.8560000     2.285000  
1 1 1 6  15 22 o 151.9000 1.316000  154.0000 2.104000  149.8000 1.580000  4.201000       2.631000  
1 1 1 6  15 23 o 70.42000 0.7700000 69.37000 1.262000  71.48000 0.8823000 -2.107000      1.540000  
1 1 1 6  15 24 o 16.87000 1.110000  14.58000 1.910000  19.17000 1.130000  -4.597000      2.219000  
1 1 1 6  15 25 o 169.0000 1.464000  171.3000 2.342000  166.6000 1.756000  4.672000       2.927000  
1 1 1 6  15 26 o 83.68000 1.188000  ?        ?         83.68000 1.188000  ?              ?         
1 1 1 6  15 27 o 78.38000 0.7107000 77.34000 1.121000  79.41000 0.8735000 -2.064000      1.421000  
1 1 1 6  15 28 o 31.79000 0.5597000 30.79000 0.8866000 32.80000 0.6833000 -2.007000      1.119000  
1 1 1 6  15 29 f 102.0000 0.9440000 101.8000 1.427000  102.3000 1.237000  -0.4750000     1.888000  
1 1 1 6  15 30 o 69.11000 0.8147000 69.47000 1.269000  68.74000 1.021000  0.7351000      1.629000  
1 1 1 6  15 31 o 65.63000 0.7311000 65.39000 1.198000  65.87000 0.8384000 -0.4768000     1.462000  
1 1 1 6  15 32 o 42.06000 0.5692000 42.49000 0.9453000 41.64000 0.6343000 0.8494000      1.138000  
1 1 1 6  15 33 o 81.71000 0.8655000 81.16000 1.411000  82.27000 1.003000  -1.111000      1.731000  
1 1 1 6  15 34 o 67.14000 0.7124000 66.66000 1.202000  67.62000 0.7656000 -0.9584000     1.425000  
1 1 1 6  15 35 o 65.16000 0.7235000 64.34000 1.169000  65.98000 0.8526000 -1.646000      1.447000  
1 1 1 6  15 36 o 11.74000 1.058000  12.04000 1.589000  11.44000 1.395000  0.6034000      2.115000  
1 1 1 6  15 37 o 4.759000 1.436000  5.296000 2.177000  4.222000 1.875000  1.074000       2.873000  
1 1 1 6  15 38 o 12.16000 1.198000  12.29000 2.007000  12.04000 1.308000  0.2497000      2.396000  
1 1 1 6  15 39 o 49.94000 0.5340000 49.62000 0.8473000 50.27000 0.6501000 -0.6567000     1.068000  
1 1 1 6  15 40 o 56.55000 0.6794000 56.16000 1.114000  56.94000 0.7777000 -0.7829000     1.359000  
1 1 1 6  15 41 o 40.19000 0.5082000 39.95000 0.8065000 40.44000 0.6186000 -0.4904000     1.016000  
1 1 1 6  15 42 f 31.30000 0.5254000 30.60000 0.8340000 31.99000 0.6391000 -1.390000      1.051000  
1 1 1 6  15 43 o 10.27000 1.291000  10.60000 1.995000  9.933000 1.640000  0.6692000      2.583000  
1 1 1 6  15 44 o 36.04000 0.5194000 35.67000 0.8214000 36.41000 0.6360000 -0.7422000     1.039000  
1 1 1 6  15 45 o 23.47000 0.6469000 22.88000 1.025000  24.05000 0.7899000 -1.170000      1.294000  
1 1 1 6  15 46 o 38.10000 0.5919000 37.73000 0.9744000 38.48000 0.6722000 -0.7477000     1.184000  
1 1 1 6  15 47 o 18.77000 0.9902000 17.12000 1.351000  20.42000 1.448000  -3.307000      1.980000  
1 1 1 6  15 48 o 7.897000 1.927000  7.694000 2.670000  8.101000 2.779000  -0.4067000     3.854000  
1 1 1 6  15 49 o 19.85000 1.011000  20.75000 1.295000  18.96000 1.551000  1.784000       2.021000  
1 1 1 6  15 50 o 7.492000 2.164000  7.107000 2.936000  7.877000 3.179000  -0.7697000     4.327000  
1 1 1 6  15 51 o 14.11000 1.935000  15.14000 2.469000  13.09000 2.981000  2.051000       3.870000  
1 1 1 6  16 0  o 85.76000 1.463000  85.76000 1.463000  85.76000 1.463000  -0.000000      0.000000  
1 1 1 6  16 1  o 84.36000 0.8837000 84.01000 1.015000  84.71000 1.447000  -0.6975000     1.767000  
1 1 1 6  16 2  o 35.24000 0.4389000 34.89000 0.5686000 35.59000 0.6689000 -0.7011000     0.8779000 
1 1 1 6  16 3  o 96.58000 0.8815000 96.86000 1.157000  96.30000 1.330000  0.5634000      1.763000  
1 1 1 6  16 4  o 109.8000 1.192000  108.8000 1.493000  110.8000 1.859000  -2.023000      2.385000  
1 1 1 6  16 5  o 96.62000 1.006000  95.25000 1.142000  97.99000 1.657000  -2.736000      2.012000  
1 1 1 6  16 6  o 211.1000 1.896000  210.3000 2.469000  211.9000 2.877000  -1.592000      3.791000  
1 1 1 6  16 7  o 56.58000 0.6010000 56.44000 0.8543000 56.72000 0.8455000 -0.2832000     1.202000  
1 1 1 6  16 8  o 122.4000 1.108000  121.6000 1.440000  123.2000 1.685000  -1.653000      2.217000  
1 1 1 6  16 9  o 47.31000 0.5025000 48.21000 0.6746000 46.41000 0.7450000 1.807000       1.005000  
1 1 1 6  16 10 o 145.8000 1.314000  145.8000 1.719000  145.7000 1.986000  0.4324000E-01  2.627000  
1 1 1 6  16 11 o 120.6000 1.093000  120.6000 1.431000  120.6000 1.654000  -0.2837000E-01 2.187000  
1 1 1 6  16 12 o 118.6000 1.032000  116.9000 1.242000  120.3000 1.647000  -3.324000      2.063000  
1 1 1 6  16 13 o 136.8000 1.183000  135.7000 1.435000  137.8000 1.880000  -2.149000      2.365000  
1 1 1 6  16 14 f 97.23000 0.8493000 98.43000 1.057000  96.03000 1.330000  2.406000       1.699000  
1 1 1 6  16 15 o 167.5000 1.438000  169.5000 1.789000  165.4000 2.251000  4.112000       2.876000  
1 1 1 6  16 16 o 129.5000 1.167000  132.4000 1.568000  126.5000 1.730000  5.836000       2.335000  
1 1 1 6  16 17 o 50.17000 0.4914000 49.16000 0.6941000 51.17000 0.6958000 -2.017000      0.9829000 
1 1 1 6  16 18 o 105.6000 0.8946000 106.3000 1.274000  105.0000 1.256000  1.352000       1.789000  
1 1 1 6  16 19 o 115.5000 1.051000  116.7000 1.393000  114.3000 1.573000  2.425000       2.102000  
1 1 1 6  16 20 o 185.7000 1.786000  186.9000 2.542000  184.5000 2.510000  2.310000       3.572000  
1 1 1 6  16 21 o 44.48000 0.6135000 46.53000 0.9813000 42.43000 0.7367000 4.104000       1.227000  
1 1 1 6  16 22 o 138.7000 1.425000  139.0000 2.335000  138.5000 1.634000  0.5439000      2.850000  
1 1 1 6  16 23 o 69.91000 0.8065000 67.82000 1.246000  72.00000 1.025000  -4.177000      1.613000  
1 1 1 6  16 24 o 153.2000 1.326000  154.9000 2.114000  151.5000 1.600000  3.326000       2.651000  
1 1 1 6  16 25 o 77.10000 0.7008000 76.97000 1.113000  77.24000 0.8516000 -0.2680000     1.402000  
1 1 1 6  16 26 o 19.17000 0.6969000 19.08000 1.187000  19.27000 0.7302000 -0.1864000     1.394000  
1 1 1 6  16 27 o 98.87000 0.8758000 99.27000 1.394000  98.47000 1.061000  0.8005000      1.752000  
1 1 1 6  16 28 o 75.58000 0.6996000 76.15000 1.121000  75.00000 0.8377000 1.144000       1.399000  
1 1 1 6  16 29 o 67.44000 0.7548000 68.08000 1.247000  66.80000 0.8505000 1.283000       1.510000  
1 1 1 6  16 30 o 13.45000 0.9603000 13.41000 1.537000  13.50000 1.152000  -0.8207000E-01 1.921000  
1 1 1 6  16 31 o 28.82000 0.5233000 28.11000 0.8219000 29.52000 0.6480000 -1.402000      1.047000  
1 1 1 6  16 32 o 15.58000 0.7785000 16.18000 1.192000  14.98000 1.002000  1.200000       1.557000  
1 1 1 6  16 33 o 82.71000 0.7772000 82.44000 1.174000  82.99000 1.019000  -0.5447000     1.554000  
1 1 1 6  16 34 o 63.47000 0.6262000 62.96000 0.9516000 63.98000 0.8141000 -1.019000      1.252000  
1 1 1 6  16 35 o 33.26000 0.5551000 33.06000 0.9240000 33.46000 0.6153000 -0.4045000     1.110000  
1 1 1 6  16 36 o 21.43000 0.6779000 21.80000 1.122000  21.07000 0.7614000 0.7369000      1.356000  
1 1 1 6  16 37 o 43.65000 0.7538000 43.81000 1.350000  43.49000 0.6721000 0.3117000      1.508000  
1 1 1 6  16 38 o 53.94000 0.5783000 54.43000 0.8768000 53.46000 0.7544000 0.9694000      1.157000  
1 1 1 6  16 39 o 56.99000 0.7175000 56.43000 1.113000  57.56000 0.9058000 -1.126000      1.435000  
1 1 1 6  16 40 f 22.65000 0.6010000 22.64000 0.9668000 22.66000 0.7143000 -0.2042000E-01 1.202000  
1 1 1 6  16 41 o 11.39000 1.112000  11.97000 1.692000  10.81000 1.441000  1.164000       2.223000  
1 1 1 6  16 42 o 18.50000 0.7273000 18.05000 1.170000  18.95000 0.8649000 -0.8996000     1.455000  
1 1 1 6  16 43 o 36.63000 0.5537000 36.87000 0.8268000 36.39000 0.7368000 0.4822000      1.107000  
1 1 1 6  16 44 o 10.73000 1.404000  10.83000 2.055000  10.62000 1.913000  0.2111000      2.807000  
1 1 1 6  16 45 o 21.78000 0.8784000 21.47000 1.122000  22.10000 1.351000  -0.6288000     1.757000  
1 1 1 6  16 46 o 38.02000 0.7166000 37.36000 0.9764000 38.69000 1.049000  -1.331000      1.433000  
1 1 1 6  16 47 o 27.69000 0.7794000 27.24000 1.070000  28.14000 1.133000  -0.8998000     1.559000  
1 1 1 6  16 48 o 30.24000 0.7543000 30.41000 1.029000  30.07000 1.103000  0.3413000      1.509000  
1 1 1 6  16 49 o 24.14000 1.249000  24.64000 1.664000  23.64000 1.862000  0.9911000      2.497000  
1 1 1 6  16 50 o 14.68000 1.881000  14.48000 2.598000  14.88000 2.722000  -0.4019000     3.763000  
1 1 1 6  17 0  o 14.10000 1.129000  14.10000 1.129000  14.10000 1.129000  -0.000000      0.000000  
1 1 1 6  17 1  o 44.16000 0.5094000 43.16000 0.7074000 45.16000 0.7331000 -2.004000      1.019000  
1 1 1 6  17 2  f 191.9000 2.070000  188.5000 2.563000  195.4000 3.252000  -6.940000      4.140000  
1 1 1 6  17 3  o 60.06000 0.6658000 59.99000 0.7619000 60.13000 1.092000  -0.1443000     1.332000  
1 1 1 6  17 4  o 91.31000 0.8375000 91.59000 1.101000  91.04000 1.262000  0.5542000      1.675000  
1 1 1 6  17 5  o 68.35000 0.7770000 66.72000 0.9670000 69.98000 1.216000  -3.257000      1.554000  
1 1 1 6  17 6  o 164.8000 1.483000  165.9000 1.956000  163.7000 2.230000  2.201000       2.966000  
1 1 1 6  17 7  o 70.08000 0.6615000 69.16000 0.8627000 70.99000 1.003000  -1.835000      1.323000  
1 1 1 6  17 8  o 13.65000 0.8088000 13.56000 1.229000  13.75000 1.052000  -0.1977000     1.618000  
1 1 1 6  17 9  o 105.2000 0.9610000 103.7000 1.240000  106.7000 1.469000  -2.963000      1.922000  
1 1 1 6  17 10 o 80.61000 0.7503000 81.42000 0.9935000 79.80000 1.124000  1.620000       1.501000  
1 1 1 6  17 11 o 159.5000 1.436000  159.1000 1.875000  159.8000 2.175000  -0.7071000     2.871000  
1 1 1 6  17 12 o 57.34000 0.5742000 57.71000 0.7634000 56.97000 0.8580000 0.7415000      1.148000  
1 1 1 6  17 13 o 19.07000 0.6140000 18.05000 0.8850000 20.08000 0.8513000 -2.029000      1.228000  
1 1 1 6  17 14 o 81.55000 0.7273000 81.99000 0.8983000 81.12000 1.144000  0.8624000      1.455000  
1 1 1 6  17 15 o 91.95000 0.8134000 91.79000 0.9983000 92.11000 1.284000  -0.3195000     1.627000  
1 1 1 6  17 16 o 63.21000 0.7675000 73.49000 1.292000  52.93000 0.8295000 20.56000       1.535000  
1 1 1 6  17 17 o 83.75000 0.7238000 83.12000 1.018000  84.39000 1.030000  -1.265000      1.448000  
1 1 1 6  17 18 o 79.44000 0.7946000 79.01000 1.120000  79.87000 1.127000  -0.8570000     1.589000  
1 1 1 6  17 19 o 70.68000 0.7186000 70.06000 1.012000  71.31000 1.020000  -1.248000      1.437000  
1 1 1 6  17 20 o 18.06000 0.5781000 19.61000 0.8958000 16.50000 0.7309000 3.114000       1.156000  
1 1 1 6  17 21 o 95.89000 1.000000  95.44000 1.637000  96.33000 1.150000  -0.8933000     2.000000  
1 1 1 6  17 22 o 138.1000 1.421000  138.9000 2.334000  137.3000 1.621000  1.545000       2.842000  
1 1 1 6  17 23 o 95.24000 0.8419000 95.92000 1.342000  94.55000 1.016000  1.375000       1.684000  
1 1 1 6  17 24 o 185.0000 1.598000  186.6000 2.548000  183.3000 1.931000  3.302000       3.197000  
1 1 1 6  17 25 o 23.66000 0.6156000 23.13000 1.069000  24.19000 0.6109000 -1.055000      1.231000  
1 1 1 6  17 26 o 74.41000 0.6892000 73.91000 1.098000  74.91000 0.8339000 -1.003000      1.378000  
1 1 1 6  17 27 o 84.30000 0.8520000 81.17000 1.176000  87.44000 1.233000  -6.271000      1.704000  
1 1 1 6  17 28 o 19.09000 0.6778000 19.09000 1.163000  19.09000 0.6963000 0.5379000E-03  1.356000  
1 1 1 6  17 29 o 12.71000 0.9829000 11.45000 1.765000  13.96000 0.8665000 -2.510000      1.966000  
1 1 1 6  17 30 o 30.53000 0.4826000 29.89000 0.8061000 31.16000 0.5309000 -1.268000      0.9653000 
1 1 1 6  17 31 f 23.13000 0.5354000 23.57000 0.8889000 22.69000 0.5972000 0.8871000      1.071000  
1 1 1 6  17 32 f 55.64000 0.6815000 55.99000 1.062000  55.28000 0.8540000 0.7052000      1.363000  
1 1 1 6  17 33 o 45.42000 0.5222000 45.16000 0.8027000 45.69000 0.6681000 -0.5304000     1.044000  
1 1 1 6  17 34 o 50.79000 0.5511000 50.44000 0.8420000 51.14000 0.7113000 -0.6932000     1.102000  
1 1 1 6  17 35 o 28.10000 0.5122000 28.45000 0.8411000 27.74000 0.5848000 0.7070000      1.024000  
1 1 1 6  17 36 o 60.38000 0.6992000 61.15000 1.157000  59.61000 0.7859000 1.543000       1.398000  
1 1 1 6  17 37 o 81.20000 0.8677000 80.63000 1.415000  81.78000 1.004000  -1.153000      1.735000  
1 1 1 6  17 38 o 23.23000 0.9115000 22.30000 1.648000  24.16000 0.7795000 -1.869000      1.823000  
1 1 1 6  17 39 o 38.26000 0.5532000 38.20000 0.9354000 38.32000 0.5908000 -0.1207000     1.106000  
1 1 1 6  17 40 o 29.91000 0.5489000 29.58000 0.8344000 30.24000 0.7133000 -0.6586000     1.098000  
1 1 1 6  17 41 o 40.53000 0.5427000 39.81000 0.8193000 41.24000 0.7119000 -1.433000      1.085000  
1 1 1 6  17 42 o 13.38000 1.222000  12.65000 1.726000  14.11000 1.730000  -1.465000      2.444000  
1 1 1 6  17 43 o 42.24000 0.5642000 42.29000 0.8444000 42.19000 0.7485000 0.9814000E-01  1.128000  
1 1 1 6  17 44 o 29.64000 0.7732000 28.99000 1.052000  30.29000 1.133000  -1.292000      1.546000  
1 1 1 6  17 45 o 50.98000 0.7609000 49.82000 1.047000  52.14000 1.104000  -2.320000      1.522000  
1 1 1 6  17 46 o 64.82000 0.8673000 63.47000 1.194000  66.17000 1.258000  -2.703000      1.735000  
1 1 1 6  17 47 o 12.82000 1.563000  11.61000 2.276000  14.03000 2.144000  -2.419000      3.127000  
1 1 1 6  17 48 o 19.05000 1.470000  19.83000 1.871000  18.26000 2.269000  1.571000       2.941000  
1 1 1 6  17 49 o 8.374000 2.251000  8.584000 3.149000  8.164000 3.217000  0.4199000      4.502000  
1 1 1 6  18 0  o 94.91000 1.610000  94.91000 1.610000  94.91000 1.610000  0.000000       0.000000  
1 1 1 6  18 1  o 94.97000 1.333000  97.74000 2.342000  92.19000 1.275000  5.551000       2.667000  
1 1 1 6  18 2  o 62.68000 0.7234000 61.85000 0.9012000 63.50000 1.132000  -1.657000      1.447000  
1 1 1 6  18 3  o 138.1000 1.248000  138.0000 1.633000  138.1000 1.888000  -0.1377000     2.496000  
1 1 1 6  18 4  o 91.60000 0.9596000 90.71000 1.091000  92.49000 1.579000  -1.782000      1.919000  
1 1 1 6  18 5  o 67.51000 0.7391000 66.08000 0.8276000 68.94000 1.225000  -2.851000      1.478000  
1 1 1 6  18 6  o 91.53000 1.103000  91.53000 1.103000  ?        ?         ?              ?         
1 1 1 6  18 7  o 49.24000 0.5091000 48.45000 0.6739000 50.02000 0.7632000 -1.569000      1.018000  
1 1 1 6  18 8  o 76.70000 0.7181000 76.28000 0.9419000 77.11000 1.084000  -0.8286000     1.436000  
1 1 1 6  18 9  o 85.89000 0.7976000 85.78000 1.041000  85.99000 1.208000  -0.2067000     1.595000  
1 1 1 6  18 10 o 47.66000 0.4750000 47.49000 0.6832000 47.83000 0.6601000 -0.3427000     0.9500000 
1 1 1 6  18 11 f 90.09000 0.8333000 90.28000 1.096000  89.91000 1.256000  0.3790000      1.667000  
1 1 1 6  18 12 o 73.75000 0.6515000 73.53000 0.9228000 73.98000 0.9200000 -0.4494000     1.303000  
1 1 1 6  18 13 o 49.29000 0.6998000 45.97000 0.9530000 52.62000 1.025000  -6.656000      1.400000  
1 1 1 6  18 14 o 64.89000 0.6394000 64.41000 0.8363000 65.38000 0.9675000 -0.9712000     1.279000  
1 1 1 6  18 15 o 161.0000 1.388000  160.2000 1.690000  161.7000 2.203000  -1.519000      2.777000  
1 1 1 6  18 16 o 158.5000 1.528000  159.2000 2.168000  157.9000 2.153000  1.276000       3.055000  
1 1 1 6  18 17 o 185.7000 1.786000  187.0000 2.543000  184.4000 2.508000  2.631000       3.572000  
1 1 1 6  18 18 o 27.68000 0.5364000 27.17000 0.8124000 28.19000 0.7008000 -1.020000      1.073000  
1 1 1 6  18 19 o 77.46000 0.6738000 77.67000 0.9569000 77.25000 0.9488000 0.4215000      1.348000  
1 1 1 6  18 20 f 46.70000 0.5898000 46.05000 0.9926000 47.35000 0.6375000 -1.302000      1.180000  
1 1 1 6  18 21 o 38.18000 0.5211000 38.61000 0.7944000 37.75000 0.6745000 0.8668000      1.042000  
1 1 1 6  18 22 o 70.88000 0.6795000 72.07000 1.051000  69.69000 0.8617000 2.383000       1.359000  
1 1 1 6  18 23 o 68.47000 0.6403000 70.30000 1.038000  66.63000 0.7503000 3.670000       1.281000  
1 1 1 6  18 24 o 76.08000 0.6957000 76.36000 1.112000  75.79000 0.8366000 0.5709000      1.391000  
1 1 1 6  18 25 o 102.9000 0.9103000 104.7000 1.460000  101.1000 1.088000  3.642000       1.821000  
1 1 1 6  18 27 o 25.23000 0.5417000 25.20000 0.9324000 25.26000 0.5515000 -0.5968000E-01 1.083000  
1 1 1 6  18 28 o 71.24000 0.6522000 71.01000 1.038000  71.48000 0.7900000 -0.4617000     1.304000  
1 1 1 6  18 29 o 62.74000 0.7019000 62.64000 1.155000  62.83000 0.7984000 -0.1925000     1.404000  
1 1 1 6  18 30 o 34.44000 0.4740000 34.12000 0.7887000 34.76000 0.5259000 -0.6356000     0.9479000 
1 1 1 6  18 31 o 10.66000 1.144000  9.431000 2.077000  11.88000 0.9590000 -2.454000      2.288000  
1 1 1 6  18 32 o 78.45000 0.7098000 78.62000 1.131000  78.28000 0.8577000 0.3419000      1.420000  
1 1 1 6  18 33 o 37.87000 0.4799000 37.84000 0.7864000 37.91000 0.5503000 -0.6419000E-01 0.9598000 
1 1 1 6  18 34 o 55.97000 0.5549000 56.22000 0.8937000 55.71000 0.6580000 0.5115000      1.110000  
1 1 1 6  18 35 o 32.16000 0.7257000 ?        ?         32.16000 0.7257000 ?              ?         
1 1 1 6  18 36 o 61.30000 0.6188000 60.68000 0.9361000 61.93000 0.8097000 -1.248000      1.238000  
1 1 1 6  18 37 o 11.31000 1.433000  10.66000 2.436000  11.95000 1.508000  -1.292000      2.865000  
1 1 1 6  18 38 o 23.29000 0.5916000 22.94000 0.9902000 23.65000 0.6475000 -0.7107000     1.183000  
1 1 1 6  18 39 o 71.19000 0.6650000 70.91000 1.054000  71.47000 0.8111000 -0.5607000     1.330000  
1 1 1 6  18 40 o 18.87000 0.7928000 19.39000 1.310000  18.34000 0.8928000 1.048000       1.586000  
1 1 1 6  18 41 o 67.40000 0.7947000 67.33000 1.229000  67.48000 1.007000  -0.1451000     1.589000  
1 1 1 6  18 42 o 29.08000 0.7778000 28.63000 1.072000  29.52000 1.127000  -0.8870000     1.556000  
1 1 1 6  18 43 o 60.07000 0.8226000 59.13000 1.135000  61.02000 1.191000  -1.891000      1.645000  
1 1 1 6  18 44 o 59.06000 0.8162000 58.81000 1.138000  59.32000 1.170000  -0.5054000     1.632000  
1 1 1 6  18 45 o 25.41000 0.8445000 23.94000 1.180000  26.89000 1.209000  -2.951000      1.689000  
1 1 1 6  18 46 o 33.31000 0.7525000 33.21000 1.027000  33.40000 1.100000  -0.1931000     1.505000  
1 1 1 6  18 47 o 19.59000 1.425000  18.80000 1.959000  20.38000 2.070000  -1.573000      2.850000  
1 1 1 6  18 48 f 8.900000 2.265000  9.141000 3.154000  8.659000 3.251000  0.4817000      4.529000  
1 1 1 6  19 0  o 89.84000 1.256000  89.84000 1.256000  89.84000 1.256000  -0.000000      0.000000  
1 1 1 6  19 1  o 50.54000 0.4832000 50.26000 0.6837000 50.82000 0.6830000 -0.5636000     0.9664000 
1 1 1 6  19 2  o 131.8000 1.191000  131.4000 1.797000  132.2000 1.564000  -0.7802000     2.383000  
1 1 1 6  19 3  o 138.7000 1.928000  143.0000 3.389000  134.4000 1.840000  8.609000       3.857000  
1 1 1 6  19 4  o 137.2000 1.624000  138.3000 2.314000  136.1000 2.278000  2.154000       3.247000  
1 1 1 6  19 5  o 68.24000 0.6544000 68.81000 0.8620000 67.66000 0.9849000 1.144000       1.309000  
1 1 1 6  19 6  o 87.80000 0.8134000 87.66000 1.063000  87.94000 1.231000  -0.2827000     1.627000  
1 1 1 6  19 7  o 12.37000 1.222000  9.484000 2.198000  15.25000 1.067000  -5.769000      2.443000  
1 1 1 6  19 8  o 68.48000 0.7060000 70.35000 1.028000  66.60000 0.9681000 3.751000       1.412000  
1 1 1 6  19 9  o 80.07000 0.7515000 79.10000 1.130000  81.04000 0.9914000 -1.936000      1.503000  
1 1 1 6  19 10 o 83.72000 0.7250000 84.89000 1.043000  82.55000 1.007000  2.339000       1.450000  
1 1 1 6  19 11 o 138.1000 1.156000  138.3000 1.637000  138.0000 1.632000  0.2677000      2.311000  
1 1 1 6  19 12 o 47.42000 0.4848000 47.52000 0.6952000 47.32000 0.6759000 0.2062000      0.9696000 
1 1 1 6  19 13 o 91.16000 0.7795000 91.62000 1.112000  90.70000 1.093000  0.9189000      1.559000  
1 1 1 6  19 14 o 40.22000 0.5533000 39.90000 0.9050000 40.54000 0.6368000 -0.6429000     1.107000  
1 1 1 6  19 15 o 172.9000 1.442000  172.1000 2.030000  173.7000 2.048000  -1.579000      2.883000  
1 1 1 6  19 16 f 103.2000 1.121000  101.1000 1.709000  105.2000 1.451000  -4.031000      2.243000  
1 1 1 6  19 17 o 133.8000 1.451000  136.2000 2.278000  131.5000 1.799000  4.668000       2.903000  
1 1 1 6  19 18 o 28.61000 0.4890000 29.66000 0.6748000 27.56000 0.7078000 2.096000       0.9779000 
1 1 1 6  19 19 o 54.03000 0.6519000 52.49000 1.000000  55.58000 0.8362000 -3.092000      1.304000  
1 1 1 6  19 20 o 64.63000 0.6342000 66.12000 0.9939000 63.13000 0.7879000 2.996000       1.268000  
1 1 1 6  19 21 o 60.98000 0.5820000 61.32000 0.9359000 60.64000 0.6921000 0.6842000      1.164000  
1 1 1 6  19 22 o 83.66000 0.7525000 84.50000 1.204000  82.82000 0.9024000 1.684000       1.505000  
1 1 1 6  19 23 o 67.54000 0.7233000 66.42000 1.225000  68.66000 0.7695000 -2.242000      1.447000  
1 1 1 6  19 24 f 29.45000 0.5237000 29.49000 0.8567000 29.40000 0.6027000 0.9330000E-01  1.047000  
1 1 1 6  19 25 o 93.72000 0.8308000 95.06000 1.331000  92.37000 0.9948000 2.694000       1.662000  
1 1 1 6  19 26 o 23.63000 0.5181000 23.41000 0.9049000 23.86000 0.5050000 -0.4536000     1.036000  
1 1 1 6  19 27 o 73.59000 0.6683000 73.80000 1.067000  73.37000 0.8045000 0.4262000      1.337000  
1 1 1 6  19 28 o 103.3000 0.9054000 103.0000 1.433000  103.6000 1.107000  -0.5944000     1.811000  
1 1 1 6  19 29 o 35.59000 0.4871000 35.93000 0.7801000 35.26000 0.5836000 0.6757000      0.9742000 
1 1 1 6  19 30 o 55.65000 0.6278000 56.33000 1.079000  54.98000 0.6416000 1.353000       1.256000  
1 1 1 6  19 31 f 56.66000 0.5517000 56.19000 0.8844000 57.13000 0.6598000 -0.9337000     1.103000  
1 1 1 6  19 32 o 4.874000 1.385000  5.254000 2.188000  4.493000 1.697000  0.7610000      2.769000  
1 1 1 6  19 33 o 47.20000 0.5225000 46.08000 0.8172000 48.33000 0.6513000 -2.249000      1.045000  
1 1 1 6  19 34 o 63.87000 0.7155000 62.71000 1.177000  65.03000 0.8133000 -2.320000      1.431000  
1 1 1 6  19 35 o 49.28000 0.5204000 48.60000 0.8425000 49.95000 0.6111000 -1.351000      1.041000  
1 1 1 6  19 36 o 37.25000 0.6015000 35.73000 1.041000  38.76000 0.6028000 -3.030000      1.203000  
1 1 1 6  19 37 o 56.76000 0.5675000 55.60000 0.9046000 57.93000 0.6855000 -2.330000      1.135000  
1 1 1 6  19 38 o 26.20000 0.6150000 26.55000 0.9248000 25.86000 0.8110000 0.6940000      1.230000  
1 1 1 6  19 39 o 35.06000 0.5331000 35.09000 0.8367000 35.03000 0.6609000 0.6271000E-01  1.066000  
1 1 1 6  19 40 o 18.67000 1.017000  18.88000 1.372000  18.47000 1.500000  0.4164000      2.033000  
1 1 1 6  19 41 o 56.47000 0.7915000 55.68000 1.092000  57.26000 1.146000  -1.575000      1.583000  
1 1 1 6  19 42 o 13.16000 1.451000  13.86000 1.839000  12.46000 2.244000  1.402000       2.901000  
1 1 1 6  19 43 f 48.75000 0.7402000 48.50000 1.025000  48.99000 1.068000  -0.4851000     1.480000  
1 1 1 6  19 44 o 11.68000 1.619000  10.64000 2.357000  12.71000 2.220000  -2.076000      3.238000  
1 1 1 6  19 45 o 33.39000 0.7437000 32.83000 1.020000  33.96000 1.083000  -1.130000      1.487000  
1 1 1 6  19 46 o 22.67000 1.320000  23.11000 1.718000  22.23000 2.004000  0.8759000      2.640000  
1 1 1 6  19 47 o 27.59000 1.145000  26.39000 1.578000  28.79000 1.661000  -2.406000      2.291000  
1 1 1 6  20 0  o 8.933000 2.352000  8.933000 2.352000  8.933000 2.352000  0.000000       0.000000  
1 1 1 6  20 1  o 159.9000 1.336000  160.2000 1.894000  159.6000 1.885000  0.5779000      2.672000  
1 1 1 6  20 2  o 68.86000 0.6130000 68.85000 0.8683000 68.86000 0.8654000 -0.7133000E-02 1.226000  
1 1 1 6  20 3  o 72.66000 0.6899000 72.65000 1.046000  72.67000 0.9005000 -0.1656000E-01 1.380000  
1 1 1 6  20 4  o 108.1000 1.057000  109.0000 1.507000  107.1000 1.482000  1.926000       2.113000  
1 1 1 6  20 5  o 168.4000 1.517000  166.9000 1.967000  169.8000 2.311000  -2.959000      3.035000  
1 1 1 6  20 6  o 97.55000 1.667000  ?        ?         97.55000 1.667000  ?              ?         
1 1 1 6  20 7  o 44.76000 0.7067000 45.96000 0.7654000 43.55000 1.188000  2.415000       1.413000  
1 1 1 6  20 8  o 65.71000 0.6363000 65.72000 0.8380000 65.70000 0.9578000 0.2434000E-01  1.273000  
1 1 1 6  20 9  f 88.87000 0.8217000 88.53000 1.076000  89.22000 1.242000  -0.6929000     1.643000  
1 1 1 6  20 10 o 154.5000 1.291000  153.8000 1.817000  155.3000 1.833000  -1.470000      2.581000  
1 1 1 6  20 11 o 83.10000 0.8320000 80.29000 1.151000  85.91000 1.202000  -5.623000      1.664000  
1 1 1 6  20 12 o 54.53000 0.6642000 51.15000 0.9957000 57.92000 0.8793000 -6.769000      1.328000  
1 1 1 6  20 13 o 42.95000 0.5112000 42.52000 0.7880000 43.37000 0.6514000 -0.8558000     1.022000  
1 1 1 6  20 14 f 76.44000 0.6686000 76.03000 0.9485000 76.85000 0.9426000 -0.8205000     1.337000  
1 1 1 6  20 15 o 72.35000 0.7774000 73.12000 1.275000  71.58000 0.8893000 1.536000       1.555000  
1 1 1 6  20 16 o 166.4000 1.702000  166.9000 2.785000  166.0000 1.957000  0.8583000      3.403000  
1 1 1 6  20 17 o 91.34000 0.9520000 90.14000 1.545000  92.55000 1.113000  -2.417000      1.904000  
1 1 1 6  20 18 f 110.1000 1.137000  109.3000 1.854000  110.8000 1.318000  -1.494000      2.275000  
1 1 1 6  20 19 o 58.19000 0.6793000 60.73000 1.135000  55.65000 0.7461000 5.078000       1.359000  
1 1 1 6  20 20 f 68.61000 0.7398000 69.60000 1.269000  67.62000 0.7614000 1.983000       1.480000  
1 1 1 6  20 21 o 19.37000 0.7657000 21.29000 1.353000  17.44000 0.7162000 3.847000       1.531000  
1 1 1 6  20 22 o 5.358000 1.417000  5.156000 2.314000  5.561000 1.635000  -0.4049000     2.834000  
1 1 1 6  20 23 o 37.21000 0.5294000 36.90000 0.9293000 37.52000 0.5075000 -0.6201000     1.059000  
1 1 1 6  20 24 o 17.26000 0.6284000 16.91000 1.130000  17.61000 0.5495000 -0.7008000     1.257000  
1 1 1 6  20 25 o 75.95000 0.6838000 76.63000 1.094000  75.27000 0.8204000 1.355000       1.368000  
1 1 1 6  20 26 o 51.99000 0.5387000 53.08000 0.8393000 50.91000 0.6755000 2.172000       1.077000  
1 1 1 6  20 27 o 35.65000 0.4486000 35.51000 0.7515000 35.80000 0.4902000 -0.2911000     0.8973000 
1 1 1 6  20 28 o 64.33000 0.5978000 64.72000 0.9581000 63.94000 0.7153000 0.7804000      1.196000  
1 1 1 6  20 29 o 10.88000 1.068000  9.640000 2.014000  12.12000 0.7083000 -2.482000      2.135000  
1 1 1 6  20 30 o 52.65000 0.5225000 52.07000 0.8421000 53.24000 0.6187000 -1.168000      1.045000  
1 1 1 6  20 31 o 18.58000 0.5822000 19.38000 1.029000  17.78000 0.5443000 1.602000       1.164000  
1 1 1 6  20 32 o 49.83000 0.6017000 49.61000 1.011000  50.05000 0.6523000 -0.4388000     1.203000  
1 1 1 6  20 33 o 53.52000 0.6326000 54.26000 1.067000  52.78000 0.6792000 1.478000       1.265000  
1 1 1 6  20 34 o 3.530000 1.175000  4.012000 1.893000  3.048000 1.393000  0.9643000      2.350000  
1 1 1 6  20 35 o 46.65000 0.6053000 46.01000 1.026000  47.30000 0.6432000 -1.295000      1.211000  
1 1 1 6  20 36 o 46.06000 0.5989000 46.93000 1.003000  45.19000 0.6550000 1.740000       1.198000  
1 1 1 6  20 37 o 43.38000 0.5035000 42.36000 0.8235000 44.40000 0.5798000 -2.045000      1.007000  
1 1 1 6  20 38 o 27.29000 0.6673000 26.60000 1.064000  27.99000 0.8059000 -1.394000      1.335000  
1 1 1 6  20 39 o 20.92000 0.7909000 21.66000 1.262000  20.18000 0.9540000 1.473000       1.582000  
1 1 1 6  20 40 o 35.10000 0.7216000 34.78000 0.9916000 35.43000 1.049000  -0.6532000     1.443000  
1 1 1 6  20 41 o 34.91000 0.7179000 34.60000 0.9842000 35.23000 1.045000  -0.6265000     1.436000  
1 1 1 6  20 42 o 13.78000 1.347000  13.48000 1.846000  14.08000 1.962000  -0.5992000     2.694000  
1 1 1 6  20 43 f 31.49000 0.7486000 31.42000 1.024000  31.55000 1.092000  -0.1295000     1.497000  
1 1 1 6  20 44 o 17.37000 1.143000  16.75000 1.602000  18.00000 1.632000  -1.245000      2.287000  
1 1 1 6  20 45 o 17.08000 1.623000  17.50000 2.064000  16.66000 2.506000  0.8347000      3.247000  
1 1 1 6  20 46 o 7.822000 2.184000  7.896000 3.051000  7.748000 3.125000  0.1474000      4.367000  
1 1 1 6  21 0  o 81.48000 0.9974000 81.48000 0.9974000 81.48000 0.9974000 0.000000       0.000000  
1 1 1 6  21 1  o 126.7000 1.064000  126.8000 1.506000  126.6000 1.503000  0.1328000      2.127000  
1 1 1 6  21 2  o 97.28000 0.8256000 97.69000 1.173000  96.87000 1.162000  0.8240000      1.651000  
1 1 1 6  21 3  o 117.5000 0.9891000 118.2000 1.407000  116.9000 1.391000  1.232000       1.978000  
1 1 1 6  21 4  o 117.5000 1.067000  117.9000 1.618000  117.1000 1.392000  0.7338000      2.134000  
1 1 1 6  21 5  o 185.0000 1.781000  181.9000 2.478000  188.1000 2.559000  -6.170000      3.562000  
1 1 1 6  21 6  o 114.7000 1.181000  116.5000 1.389000  112.9000 1.909000  3.569000       2.361000  
1 1 1 6  21 7  o 13.40000 0.8358000 13.54000 1.137000  13.25000 1.225000  0.2896000      1.672000  
1 1 1 6  21 8  o 102.8000 1.063000  103.2000 1.236000  102.4000 1.730000  0.7654000      2.126000  
1 1 1 6  21 9  o 55.91000 0.6735000 54.83000 1.045000  56.99000 0.8498000 -2.161000      1.347000  
1 1 1 6  21 10 o 35.83000 0.6220000 36.04000 0.9279000 35.61000 0.8287000 0.4290000      1.244000  
1 1 1 6  21 11 o 55.45000 0.7386000 50.69000 1.015000  60.22000 1.073000  -9.532000      1.477000  
1 1 1 6  21 12 o 126.3000 1.061000  125.2000 1.489000  127.4000 1.510000  -2.230000      2.121000  
1 1 1 6  21 13 o 41.41000 0.5101000 43.45000 0.7912000 39.37000 0.6441000 4.080000       1.020000  
1 1 1 6  21 14 o 168.8000 1.723000  168.2000 2.809000  169.4000 1.997000  -1.174000      3.447000  
1 1 1 6  21 15 o 74.71000 0.7100000 74.69000 1.080000  74.72000 0.9225000 -0.2859000E-01 1.420000  
1 1 1 6  21 16 o 62.14000 0.6642000 63.79000 0.9714000 60.49000 0.9061000 3.296000       1.328000  
1 1 1 6  21 17 o 48.49000 0.6820000 46.40000 0.9748000 50.58000 0.9539000 -4.180000      1.364000  
1 1 1 6  21 18 o 120.8000 1.050000  120.1000 1.652000  121.5000 1.296000  -1.332000      2.100000  
1 1 1 6  21 19 o 24.19000 0.4940000 25.51000 0.7850000 22.87000 0.5999000 2.644000       0.9880000 
1 1 1 6  21 20 o 50.24000 0.5724000 50.31000 1.007000  50.17000 0.5443000 0.1429000      1.145000  
1 1 1 6  21 21 o 47.51000 0.5485000 47.94000 0.9680000 47.07000 0.5159000 0.8743000      1.097000  
1 1 1 6  21 22 o 5.741000 1.506000  6.045000 2.399000  5.436000 1.822000  0.6089000      3.013000  
1 1 1 6  21 23 o 101.5000 1.118000  102.7000 1.749000  100.2000 1.393000  2.508000       2.236000  
1 1 1 6  21 24 o 44.59000 0.5891000 45.19000 0.9598000 43.99000 0.6834000 1.200000       1.178000  
1 1 1 6  21 25 o 49.97000 0.8558000 51.43000 1.430000  48.51000 0.9399000 2.924000       1.712000  
1 1 1 6  21 26 o 39.98000 0.7379000 40.92000 1.296000  39.05000 0.7066000 1.868000       1.476000  
1 1 1 6  21 27 o 45.98000 0.6129000 47.33000 0.9810000 44.62000 0.7349000 2.702000       1.226000  
1 1 1 6  21 28 o 47.19000 0.5467000 46.83000 0.7845000 47.55000 0.7618000 -0.7204000     1.093000  
1 1 1 6  21 29 o 22.19000 0.5799000 21.87000 0.8917000 22.51000 0.7416000 -0.6397000     1.160000  
1 1 1 6  21 30 o 25.51000 0.5429000 25.25000 0.8257000 25.78000 0.7051000 -0.5250000     1.086000  
1 1 1 6  21 31 o 21.75000 0.7091000 20.69000 1.157000  22.81000 0.8196000 -2.116000      1.418000  
1 1 1 6  21 32 o 26.88000 0.6346000 26.35000 0.9928000 27.42000 0.7906000 -1.068000      1.269000  
1 1 1 6  21 33 o 13.30000 1.105000  12.68000 1.931000  13.93000 1.073000  -1.253000      2.209000  
1 1 1 6  21 34 o 70.22000 0.8863000 69.84000 1.262000  70.61000 1.245000  -0.7708000     1.773000  
1 1 1 6  21 35 o 19.45000 0.6961000 19.31000 1.113000  19.60000 0.8371000 -0.2960000     1.392000  
1 1 1 6  21 36 o 8.852000 1.539000  8.634000 2.544000  9.070000 1.734000  -0.4359000     3.079000  
1 1 1 6  21 37 o 33.36000 0.6061000 33.70000 0.9772000 33.03000 0.7172000 0.6626000      1.212000  
1 1 1 6  21 38 o 18.23000 1.064000  16.39000 1.589000  20.06000 1.415000  -3.673000      2.127000  
1 1 1 6  21 39 o 12.60000 1.559000  12.91000 2.044000  12.29000 2.354000  0.6220000      3.117000  
1 1 1 6  21 40 o 26.71000 0.8019000 26.48000 1.109000  26.94000 1.159000  -0.4628000     1.604000  
1 1 1 6  21 41 o 19.16000 1.005000  19.47000 1.337000  18.84000 1.502000  0.6328000      2.010000  
1 1 1 6  21 42 o 23.94000 0.8584000 24.08000 1.156000  23.81000 1.270000  0.2618000      1.717000  
1 1 1 6  21 43 o 18.25000 1.060000  18.67000 1.423000  17.83000 1.572000  0.8435000      2.121000  
1 1 1 6  21 44 o 9.307000 2.131000  7.282000 2.967000  11.33000 3.061000  -4.051000      4.262000  
1 1 1 6  21 45 o 20.99000 1.319000  20.52000 1.868000  21.46000 1.862000  -0.9447000     2.637000  
1 1 1 6  22 0  o 32.84000 0.7011000 32.84000 0.7011000 32.84000 0.7011000 -0.000000      0.000000  
1 1 1 6  22 1  o 55.90000 0.5224000 56.35000 0.7430000 55.45000 0.7346000 0.8989000      1.045000  
1 1 1 6  22 2  o 59.42000 0.5434000 60.01000 0.7754000 58.84000 0.7614000 1.174000       1.087000  
1 1 1 6  22 3  o 114.6000 0.9642000 114.5000 1.364000  114.7000 1.364000  -0.1424000     1.928000  
1 1 1 6  22 4  o 116.9000 1.062000  117.1000 1.609000  116.6000 1.386000  0.5295000      2.124000  
1 1 1 6  22 5  o 70.88000 0.7181000 71.78000 1.032000  69.98000 0.9986000 1.799000       1.436000  
1 1 1 6  22 6  o 88.51000 0.8223000 87.35000 1.062000  89.67000 1.255000  -2.326000      1.645000  
1 1 1 6  22 7  o 72.48000 0.7869000 72.64000 0.9068000 72.31000 1.286000  0.3259000      1.574000  
1 1 1 6  22 8  o 84.81000 0.7901000 84.54000 1.035000  85.08000 1.194000  -0.5332000     1.580000  
1 1 1 6  22 9  o 50.93000 0.7017000 49.21000 0.9691000 52.64000 1.015000  -3.430000      1.403000  
1 1 1 6  22 10 o 74.17000 0.7063000 73.10000 0.9206000 75.24000 1.071000  -2.137000      1.413000  
1 1 1 6  22 11 o 84.95000 0.8518000 80.94000 1.158000  88.96000 1.250000  -8.018000      1.704000  
1 1 1 6  22 12 o 167.3000 1.709000  166.0000 2.777000  168.6000 1.991000  -2.607000      3.417000  
1 1 1 6  22 13 o 63.52000 0.9827000 59.52000 1.567000  67.52000 1.186000  -8.003000      1.965000  
1 1 1 6  22 14 o 53.99000 0.6876000 55.94000 1.112000  52.04000 0.8095000 3.900000       1.375000  
1 1 1 6  22 15 o 19.32000 0.7710000 22.00000 0.9896000 16.64000 1.183000  5.362000       1.542000  
1 1 1 6  22 16 o 6.966000 1.287000  10.06000 1.893000  3.873000 1.745000  6.185000       2.574000  
1 1 1 6  22 17 o 13.07000 0.7704000 13.12000 1.213000  13.02000 0.9507000 0.9419000E-01  1.541000  
1 1 1 6  22 18 o 31.35000 0.4379000 30.77000 0.6799000 31.93000 0.5519000 -1.159000      0.8757000 
1 1 1 6  22 19 o 31.95000 0.4131000 31.96000 0.6646000 31.94000 0.4907000 0.2214000E-01  0.8261000 
1 1 1 6  22 20 o 58.04000 0.6593000 59.27000 1.095000  56.81000 0.7354000 2.462000       1.319000  
1 1 1 6  22 21 o 89.17000 0.9377000 89.28000 1.536000  89.07000 1.076000  0.2069000      1.875000  
1 1 1 6  22 22 o 93.83000 0.9822000 93.74000 1.606000  93.93000 1.131000  -0.1880000     1.964000  
1 1 1 6  22 23 o 27.32000 0.5642000 26.97000 0.9786000 27.68000 0.5619000 -0.7103000     1.128000  
1 1 1 6  22 24 o 22.21000 0.6187000 22.23000 1.097000  22.19000 0.5717000 0.3776000E-01  1.237000  
1 1 1 6  22 25 o 33.09000 0.6618000 32.81000 0.9280000 33.36000 0.9437000 -0.5543000     1.324000  
1 1 1 6  22 26 o 46.57000 0.6914000 46.41000 0.9695000 46.72000 0.9860000 -0.3108000     1.383000  
1 1 1 6  22 27 o 47.92000 0.8718000 47.95000 0.9922000 47.90000 1.434000  0.4816000E-01  1.744000  
1 1 1 6  22 28 o 27.03000 0.6359000 27.27000 1.023000  26.79000 0.7563000 0.4817000      1.272000  
1 1 1 6  22 29 o 45.80000 0.7859000 45.42000 1.369000  46.18000 0.7727000 -0.7591000     1.572000  
1 1 1 6  22 30 o 52.09000 1.466000  52.09000 1.466000  ?        ?         ?              ?         
1 1 1 6  22 31 o 81.56000 1.171000  81.53000 2.028000  81.60000 1.173000  -0.7282000E-01 2.343000  
1 1 1 6  22 32 o 31.26000 1.069000  30.95000 1.489000  31.56000 1.536000  -0.6150000     2.139000  
1 1 1 6  22 33 o 14.95000 1.870000  16.38000 2.302000  13.51000 2.948000  2.874000       3.740000  
1 1 1 6  22 34 o 44.09000 0.7129000 44.03000 0.9891000 44.15000 1.027000  -0.1160000     1.426000  
1 1 1 6  22 35 o 18.28000 1.082000  20.14000 1.338000  16.42000 1.700000  3.716000       2.163000  
1 1 1 6  22 36 o 52.34000 0.7620000 51.46000 1.054000  53.23000 1.101000  -1.771000      1.524000  
1 1 1 6  22 37 o 38.21000 0.7239000 37.71000 1.000000  38.71000 1.047000  -1.001000      1.448000  
1 1 1 6  22 38 o 13.40000 1.467000  11.37000 2.275000  15.44000 1.852000  -4.072000      2.934000  
1 1 1 6  22 39 o 11.09000 1.678000  9.683000 2.500000  12.49000 2.239000  -2.810000      3.356000  
1 1 1 6  22 40 o 10.08000 1.789000  10.18000 2.448000  9.988000 2.610000  0.1873000      3.578000  
1 1 1 6  22 41 o 23.55000 0.8799000 22.77000 1.250000  24.32000 1.239000  -1.555000      1.760000  
1 1 1 6  22 42 o 17.02000 1.164000  16.65000 1.599000  17.39000 1.692000  -0.7413000     2.328000  
1 1 1 6  22 43 o 14.70000 1.796000  14.98000 2.446000  14.43000 2.632000  0.5464000      3.593000  
1 1 1 6  22 44 o 18.22000 1.488000  18.02000 2.108000  18.41000 2.100000  -0.3937000     2.975000  
1 1 1 6  23 0  o 183.0000 2.157000  183.0000 2.157000  183.0000 2.157000  -0.000000      0.000000  
1 1 1 6  23 1  o 73.40000 0.6462000 73.08000 0.9112000 73.72000 0.9164000 -0.6399000     1.292000  
1 1 1 6  23 2  o 94.25000 0.8045000 95.04000 1.147000  93.45000 1.128000  1.588000       1.609000  
1 1 1 6  23 3  o 52.68000 0.5901000 51.11000 0.8175000 54.24000 0.8511000 -3.124000      1.180000  
1 1 1 6  23 4  o 84.79000 1.046000  85.14000 1.487000  84.44000 1.471000  0.7028000      2.091000  
1 1 1 6  23 5  o 79.68000 0.7505000 80.58000 1.146000  78.77000 0.9690000 1.813000       1.501000  
1 1 1 6  23 6  o 203.8000 1.839000  204.9000 2.794000  202.7000 2.391000  2.185000       3.678000  
1 1 1 6  23 7  o 14.53000 1.453000  11.50000 2.463000  17.57000 1.544000  -6.073000      2.907000  
1 1 1 6  23 8  o 37.24000 0.6149000 38.20000 0.7047000 36.28000 1.008000  1.919000       1.230000  
1 1 1 6  23 9  o 68.14000 0.8641000 68.09000 1.222000  68.19000 1.222000  -0.9542000E-01 1.728000  
1 1 1 6  23 10 o 35.93000 0.6353000 36.23000 0.9331000 35.64000 0.8624000 0.5863000      1.271000  
1 1 1 6  23 11 o 65.03000 0.6804000 64.82000 0.9670000 65.24000 0.9575000 -0.4191000     1.361000  
1 1 1 6  23 12 o 110.4000 1.140000  109.3000 1.850000  111.5000 1.332000  -2.178000      2.279000  
1 1 1 6  23 13 o 22.94000 0.6860000 21.90000 1.186000  23.98000 0.6899000 -2.072000      1.372000  
1 1 1 6  23 14 o 21.67000 0.5948000 22.47000 0.8967000 20.86000 0.7818000 1.602000       1.190000  
1 1 1 6  23 15 o 37.61000 0.4930000 38.02000 0.7400000 37.20000 0.6515000 0.8270000      0.9859000 
1 1 1 6  23 16 o 86.91000 0.9635000 87.88000 1.505000  85.93000 1.204000  1.945000       1.927000  
1 1 1 6  23 17 o 45.66000 0.4811000 45.85000 0.6698000 45.47000 0.6908000 0.3789000      0.9622000 
1 1 1 6  23 18 o 19.96000 0.4900000 19.85000 0.7865000 20.07000 0.5848000 -0.2184000     0.9801000 
1 1 1 6  23 19 o 47.79000 0.5296000 46.89000 0.7474000 48.70000 0.7505000 -1.806000      1.059000  
1 1 1 6  23 20 o 21.27000 0.5702000 21.73000 1.035000  20.81000 0.4793000 0.9185000      1.140000  
1 1 1 6  23 21 o 77.18000 0.8210000 75.93000 1.333000  78.42000 0.9581000 -2.497000      1.642000  
1 1 1 6  23 22 o 51.72000 0.7243000 51.69000 1.007000  51.74000 1.041000  -0.4770000E-01 1.449000  
1 1 1 6  23 23 o 38.66000 0.6578000 39.10000 0.9041000 38.22000 0.9558000 0.8829000      1.316000  
1 1 1 6  23 24 o 44.77000 0.6792000 44.40000 0.9355000 45.15000 0.9849000 -0.7513000     1.358000  
1 1 1 6  23 25 o 74.07000 0.9328000 75.96000 1.341000  72.18000 1.297000  3.787000       1.866000  
1 1 1 6  23 26 o 51.16000 0.7346000 52.21000 1.042000  50.10000 1.036000  2.108000       1.469000  
1 1 1 6  23 27 o 71.83000 0.9161000 73.24000 1.309000  70.43000 1.282000  2.813000       1.832000  
1 1 1 6  23 28 o 61.78000 0.8223000 61.65000 1.153000  61.91000 1.173000  -0.2523000     1.645000  
1 1 1 6  23 29 o 63.58000 1.190000  64.52000 1.677000  62.64000 1.690000  1.878000       2.381000  
1 1 1 6  23 30 o 34.15000 0.7098000 34.67000 0.9950000 33.62000 1.013000  1.051000       1.420000  
1 1 1 6  23 31 o 30.62000 1.488000  30.62000 1.488000  ?        ?         ?              ?         
1 1 1 6  23 32 o 50.11000 1.064000  50.71000 1.473000  49.51000 1.537000  1.198000       2.129000  
1 1 1 6  23 33 o 23.44000 1.044000  21.59000 1.719000  25.29000 1.184000  -3.695000      2.087000  
1 1 1 6  23 34 o 70.69000 0.9173000 70.92000 1.292000  70.46000 1.302000  0.4588000      1.835000  
1 1 1 6  23 35 o 28.75000 0.7971000 28.89000 1.105000  28.60000 1.150000  0.2866000      1.594000  
1 1 1 6  23 36 o 59.65000 0.8226000 59.51000 1.149000  59.80000 1.178000  -0.2890000     1.645000  
1 1 1 6  23 37 o 23.04000 0.8982000 23.59000 1.210000  22.50000 1.328000  1.089000       1.796000  
1 1 1 6  23 38 o 34.43000 0.7269000 34.46000 1.010000  34.39000 1.046000  0.7447000E-01  1.454000  
1 1 1 6  23 39 o 7.241000 1.870000  7.456000 2.618000  7.027000 2.672000  0.4290000      3.741000  
1 1 1 6  23 40 o 26.17000 0.8315000 26.16000 1.138000  26.17000 1.213000  -0.5653000E-02 1.663000  
1 1 1 6  23 41 o 14.30000 1.371000  13.31000 1.990000  15.29000 1.885000  -1.985000      2.742000  
1 1 1 6  23 42 o 30.85000 1.060000  29.85000 1.460000  31.85000 1.538000  -2.004000      2.121000  
1 1 1 6  23 43 o 15.22000 2.658000  ?        ?         15.22000 2.658000  ?              ?         
1 1 1 6  24 0  o 2.624000 1.839000  2.624000 1.839000  2.624000 1.839000  0.000000       0.000000  
1 1 1 6  24 1  o 94.27000 0.8068000 94.34000 1.142000  94.20000 1.140000  0.1389000      1.614000  
1 1 1 6  24 2  o 39.17000 0.4577000 39.22000 0.6514000 39.13000 0.6432000 0.8569000E-01  0.9154000 
1 1 1 6  24 3  o 41.83000 0.4643000 41.50000 0.6625000 42.17000 0.6508000 -0.6715000     0.9286000 
1 1 1 6  24 4  o 58.02000 0.5428000 58.40000 0.7756000 57.64000 0.7596000 0.7637000      1.086000  
1 1 1 6  24 5  o 47.39000 0.4803000 48.10000 0.6922000 46.68000 0.6660000 1.428000       0.9606000 
1 1 1 6  24 6  o 26.49000 0.5342000 27.37000 0.7825000 25.62000 0.7274000 1.753000       1.068000  
1 1 1 6  24 7  o 37.43000 0.5296000 37.13000 0.7529000 37.73000 0.7451000 -0.5974000     1.059000  
1 1 1 6  24 8  o 9.904000 1.348000  9.669000 1.629000  10.14000 2.148000  -0.4706000     2.696000  
1 1 1 6  24 9  o 59.83000 0.7232000 60.15000 0.9253000 59.52000 1.112000  0.6319000      1.446000  
1 1 1 6  24 10 o 94.80000 0.9327000 93.55000 1.306000  96.05000 1.332000  -2.506000      1.865000  
1 1 1 6  24 11 o 94.72000 1.041000  94.39000 1.611000  95.04000 1.319000  -0.6460000     2.083000  
1 1 1 6  24 12 o 36.32000 0.6038000 37.91000 0.7811000 34.73000 0.9211000 3.185000       1.208000  
1 1 1 6  24 13 o 84.80000 0.8415000 84.38000 1.196000  85.22000 1.184000  -0.8400000     1.683000  
1 1 1 6  24 14 o 45.16000 0.5453000 43.82000 0.6622000 46.49000 0.8667000 -2.673000      1.091000  
1 1 1 6  24 15 o 26.87000 0.4258000 27.19000 0.6356000 26.54000 0.5667000 0.6504000      0.8516000 
1 1 1 6  24 16 o 51.11000 0.4865000 50.91000 0.7055000 51.32000 0.6700000 -0.4135000     0.9730000 
1 1 1 6  24 17 o 22.19000 0.4720000 23.79000 0.6677000 20.58000 0.6674000 3.208000       0.9440000 
1 1 1 6  24 18 o 56.88000 0.5767000 57.39000 0.9060000 56.38000 0.7138000 1.012000       1.153000  
1 1 1 6  24 19 o 40.14000 0.7326000 41.29000 1.320000  38.98000 0.6351000 2.306000       1.465000  
1 1 1 6  24 20 o 63.23000 1.179000  62.29000 1.637000  64.16000 1.697000  -1.871000      2.358000  
1 1 1 6  24 21 f 63.40000 1.019000  62.00000 1.138000  64.79000 1.690000  -2.787000      2.037000  
1 1 1 6  24 22 o 48.50000 0.7041000 47.76000 0.9675000 49.24000 1.023000  -1.480000      1.408000  
1 1 1 6  24 23 o 21.23000 0.8034000 22.30000 1.021000  20.16000 1.241000  2.138000       1.607000  
1 1 1 6  24 24 o 50.53000 0.7211000 50.14000 0.9981000 50.93000 1.041000  -0.7961000     1.442000  
1 1 1 6  24 25 o 38.72000 0.6792000 39.40000 0.9329000 38.04000 0.9874000 1.359000       1.358000  
1 1 1 6  24 26 o 90.52000 1.115000  90.35000 1.568000  90.70000 1.587000  -0.3496000     2.231000  
1 1 1 6  24 27 o 58.24000 0.7942000 58.57000 1.117000  57.91000 1.129000  0.6594000      1.588000  
1 1 1 6  24 28 o 35.78000 0.9720000 36.48000 1.336000  35.09000 1.412000  1.389000       1.944000  
1 1 1 6  24 29 o 31.02000 0.7279000 30.70000 1.016000  31.34000 1.043000  -0.6466000     1.456000  
1 1 1 6  24 30 o 33.43000 1.010000  32.00000 1.448000  34.87000 1.410000  -2.872000      2.021000  
1 1 1 6  24 31 o 23.03000 0.8576000 23.06000 1.185000  23.01000 1.240000  0.4892000E-01  1.715000  
1 1 1 6  24 32 o 30.77000 0.7216000 30.43000 1.020000  31.11000 1.021000  -0.6837000     1.443000  
1 1 1 6  24 33 o 15.69000 1.210000  15.74000 1.653000  15.65000 1.768000  0.9056000E-01  2.421000  
1 1 1 6  24 34 o 54.13000 0.9560000 55.21000 1.110000  53.05000 1.557000  2.159000       1.912000  
1 1 1 6  24 35 o 11.15000 1.989000  10.02000 2.626000  12.28000 2.989000  -2.260000      3.978000  
1 1 1 6  24 36 o 11.79000 1.855000  12.35000 2.777000  11.23000 2.461000  1.123000       3.710000  
1 1 1 6  24 37 o 20.50000 0.9620000 20.62000 1.322000  20.37000 1.398000  0.2498000      1.924000  
1 1 1 6  24 38 o 8.201000 1.870000  6.928000 2.640000  9.474000 2.648000  -2.546000      3.739000  
1 1 1 6  24 39 o 13.60000 1.457000  12.74000 2.126000  14.46000 1.995000  -1.716000      2.915000  
1 1 1 6  24 40 o 40.32000 0.8961000 41.66000 1.020000  38.99000 1.474000  2.668000       1.792000  
1 1 1 6  24 41 o 24.92000 1.196000  24.62000 1.666000  25.22000 1.718000  -0.6058000     2.393000  
1 1 1 6  25 0  o 12.61000 1.065000  12.61000 1.065000  12.61000 1.065000  -0.000000      0.000000  
1 1 1 6  25 1  o 81.63000 0.7046000 81.79000 0.9989000 81.46000 0.9940000 0.3357000      1.409000  
1 1 1 6  25 2  o 31.30000 0.4261000 31.41000 0.6082000 31.20000 0.5968000 0.2070000      0.8521000 
1 1 1 6  25 3  o 39.13000 0.5217000 39.14000 0.7412000 39.12000 0.7345000 0.2347000E-01  1.043000  
1 1 1 6  25 4  o 106.6000 0.9019000 106.7000 1.277000  106.5000 1.274000  0.1996000      1.804000  
1 1 1 6  25 5  o 36.52000 0.5757000 37.66000 0.8489000 35.37000 0.7777000 2.290000       1.151000  
1 1 1 6  25 6  o 61.32000 0.6019000 61.16000 0.9130000 61.47000 0.7847000 -0.3126000     1.204000  
1 1 1 6  25 7  o 18.12000 0.6211000 18.21000 0.9685000 18.03000 0.7778000 0.1724000      1.242000  
1 1 1 6  25 8  o 88.58000 0.8235000 87.46000 1.065000  89.70000 1.256000  -2.240000      1.647000  
1 1 1 6  25 9  o 111.8000 1.227000  110.7000 1.531000  112.9000 1.918000  -2.204000      2.454000  
1 1 1 6  25 10 o 63.94000 0.7360000 63.82000 1.143000  64.05000 0.9282000 -0.2222000     1.472000  
1 1 1 6  25 11 o 37.24000 0.4713000 36.62000 0.6527000 37.86000 0.6800000 -1.239000      0.9425000 
1 1 1 6  25 12 o 56.29000 0.6055000 55.75000 0.8740000 56.84000 0.8384000 -1.091000      1.211000  
1 1 1 6  25 13 o 21.55000 0.5995000 23.94000 0.8324000 19.16000 0.8631000 4.782000       1.199000  
1 1 1 6  25 14 o 58.79000 0.5368000 58.64000 0.7703000 58.94000 0.7477000 -0.2949000     1.074000  
1 1 1 6  25 15 o 25.85000 0.4308000 26.69000 0.6510000 25.01000 0.5643000 1.679000       0.8615000 
1 1 1 6  25 16 o 46.25000 0.5081000 46.51000 0.8020000 45.98000 0.6240000 0.5299000      1.016000  
1 1 1 6  25 17 o 89.59000 0.8304000 88.70000 1.258000  90.48000 1.085000  -1.781000      1.661000  
1 1 1 6  25 18 o 54.75000 0.5921000 54.60000 0.8676000 54.90000 0.8060000 -0.3038000     1.184000  
1 1 1 6  25 19 o 23.32000 0.6397000 24.90000 0.9487000 21.75000 0.8585000 3.150000       1.279000  
1 1 1 6  25 20 o 27.11000 0.6068000 27.14000 0.9206000 27.08000 0.7907000 0.5959000E-01  1.214000  
1 1 1 6  25 21 o 36.06000 0.5626000 37.54000 0.9042000 34.59000 0.6696000 2.947000       1.125000  
1 1 1 6  25 22 o 48.32000 0.6729000 49.13000 0.9940000 47.52000 0.9072000 1.605000       1.346000  
1 1 1 6  25 23 o 44.29000 0.8527000 43.88000 1.385000  44.71000 0.9952000 -0.8248000     1.705000  
1 1 1 6  25 24 o 49.31000 0.8824000 48.93000 0.9945000 49.68000 1.458000  -0.7440000     1.765000  
1 1 1 6  25 25 o 40.46000 0.6845000 40.27000 0.9395000 40.65000 0.9958000 -0.3737000     1.369000  
1 1 1 6  25 26 o 33.16000 0.8761000 33.89000 0.9314000 32.43000 1.484000  1.464000       1.752000  
1 1 1 6  25 27 o 15.26000 1.719000  15.31000 2.286000  15.22000 2.568000  0.8752000E-01  3.438000  
1 1 1 6  25 28 o 9.607000 1.765000  10.42000 2.378000  8.796000 2.610000  1.623000       3.531000  
1 1 1 6  25 29 o 37.34000 0.9753000 38.43000 1.372000  36.24000 1.386000  2.195000       1.951000  
1 1 1 6  25 30 o 19.86000 0.9301000 19.07000 1.342000  20.64000 1.288000  -1.564000      1.860000  
1 1 1 6  25 31 o 23.86000 0.8399000 23.96000 1.158000  23.76000 1.217000  0.2036000      1.680000  
1 1 1 6  25 32 o 49.74000 0.7468000 50.29000 1.047000  49.19000 1.065000  1.099000       1.494000  
1 1 1 6  25 33 o 16.85000 1.124000  16.84000 1.563000  16.87000 1.617000  -0.2884000E-01 2.249000  
1 1 1 6  25 34 o 41.34000 0.7165000 42.44000 0.9977000 40.23000 1.029000  2.214000       1.433000  
1 1 1 6  25 35 o 6.982000 1.901000  6.600000 2.621000  7.364000 2.754000  -0.7633000     3.801000  
1 1 1 6  25 36 o 30.08000 0.7746000 29.52000 1.086000  30.65000 1.105000  -1.136000      1.549000  
1 1 1 6  25 37 o 7.966000 1.916000  7.079000 2.657000  8.852000 2.762000  -1.773000      3.832000  
1 1 1 6  25 38 o 11.41000 1.904000  11.39000 2.298000  11.43000 3.037000  -0.3691000E-01 3.809000  
1 1 1 6  25 39 f 21.09000 1.316000  21.56000 1.785000  20.62000 1.934000  0.9444000      2.632000  
1 1 1 6  25 40 o 18.69000 1.472000  19.62000 1.898000  17.75000 2.252000  1.874000       2.945000  
1 1 1 6  26 0  o 59.07000 0.7612000 59.07000 0.7612000 59.07000 0.7612000 -0.000000      0.000000  
1 1 1 6  26 1  o 24.71000 0.4422000 24.96000 0.6259000 24.47000 0.6247000 0.4904000      0.8843000 
1 1 1 6  26 2  o 34.42000 0.5240000 34.22000 0.8117000 34.63000 0.6631000 -0.4125000     1.048000  
1 1 1 6  26 3  o 56.90000 0.5256000 56.95000 0.7463000 56.85000 0.7402000 0.9937000E-01  1.051000  
1 1 1 6  26 4  o 52.72000 0.5422000 52.42000 0.7093000 53.01000 0.8202000 -0.5940000     1.084000  
1 1 1 6  26 5  o 20.00000 0.5191000 19.98000 0.7611000 20.01000 0.7060000 -0.3312000E-01 1.038000  
1 1 1 6  26 6  o 92.07000 0.7868000 91.12000 1.104000  93.01000 1.121000  -1.894000      1.574000  
1 1 1 6  26 7  o 33.33000 0.4717000 33.93000 0.7319000 32.73000 0.5953000 1.203000       0.9434000 
1 1 1 6  26 8  o 57.82000 0.8739000 ?        ?         57.82000 0.8739000 ?              ?         
1 1 1 6  26 9  o 20.93000 0.7402000 18.73000 1.085000  23.12000 1.007000  -4.397000      1.480000  
1 1 1 6  26 10 f 20.47000 0.6262000 20.71000 0.9383000 20.23000 0.8295000 0.4813000      1.252000  
1 1 1 6  26 11 o 48.76000 0.6046000 49.49000 0.8154000 48.03000 0.8930000 1.460000       1.209000  
1 1 1 6  26 12 o 57.63000 0.6366000 57.35000 0.7609000 57.91000 1.021000  -0.5649000     1.273000  
1 1 1 6  26 13 o 39.62000 0.4364000 39.82000 0.6381000 39.41000 0.5956000 0.4066000      0.8729000 
1 1 1 6  26 14 o 50.64000 0.4857000 50.73000 0.7024000 50.56000 0.6710000 0.1727000      0.9714000 
1 1 1 6  26 15 o 59.95000 0.5447000 60.56000 0.7892000 59.33000 0.7511000 1.237000       1.089000  
1 1 1 6  26 16 f 51.26000 0.5332000 51.38000 0.8339000 51.15000 0.6646000 0.2224000      1.066000  
1 1 1 6  26 17 o 42.01000 0.4817000 41.77000 0.7700000 42.25000 0.5789000 -0.4800000     0.9634000 
1 1 1 6  26 18 o 4.156000 1.277000  4.174000 1.897000  4.138000 1.711000  0.3662000E-01  2.555000  
1 1 1 6  26 19 o 27.94000 0.5045000 27.79000 0.7976000 28.08000 0.6179000 -0.2890000     1.009000  
1 1 1 6  26 20 o 35.48000 0.5369000 35.68000 0.8849000 35.27000 0.6083000 0.4060000      1.074000  
1 1 1 6  26 21 o 45.63000 0.8545000 46.14000 0.9587000 45.12000 1.415000  1.023000       1.709000  
1 1 1 6  26 22 o 72.26000 1.134000  72.67000 1.292000  71.84000 1.865000  0.8300000      2.269000  
1 1 1 6  26 23 o 21.94000 0.8020000 20.72000 1.123000  23.17000 1.145000  -2.447000      1.604000  
1 1 1 6  26 24 o 39.32000 0.6780000 39.07000 0.9304000 39.57000 0.9864000 -0.5035000     1.356000  
1 1 1 6  26 25 o 25.66000 0.9343000 23.43000 1.099000  27.90000 1.511000  -4.464000      1.869000  
1 1 1 6  26 26 o 34.29000 1.463000  ?        ?         34.29000 1.463000  ?              ?         
1 1 1 6  26 27 o 37.74000 0.9858000 38.23000 1.396000  37.25000 1.392000  0.9841000      1.972000  
1 1 1 6  26 28 o 7.714000 2.123000  7.438000 2.979000  7.989000 3.026000  -0.5514000     4.246000  
1 1 1 6  26 29 o 12.90000 1.440000  13.30000 1.896000  12.50000 2.167000  0.7998000      2.880000  
1 1 1 6  26 30 o 18.19000 1.042000  18.00000 1.452000  18.38000 1.494000  -0.3730000     2.083000  
1 1 1 6  26 31 o 29.07000 0.7536000 30.56000 1.024000  27.57000 1.106000  2.989000       1.507000  
1 1 1 6  26 32 o 8.568000 1.826000  7.502000 2.614000  9.635000 2.551000  -2.133000      3.653000  
1 1 1 6  26 33 o 39.31000 0.7091000 39.65000 0.9919000 38.97000 1.014000  0.6875000      1.418000  
1 1 1 6  26 34 o 24.50000 0.8486000 24.67000 1.174000  24.33000 1.226000  0.3382000      1.697000  
1 1 1 6  26 35 o 54.32000 0.7819000 53.70000 1.087000  54.94000 1.125000  -1.239000      1.564000  
1 1 1 6  26 36 o 44.40000 0.7406000 44.88000 1.013000  43.93000 1.081000  0.9528000      1.481000  
1 1 1 6  26 37 o 26.19000 0.8577000 26.38000 1.144000  26.00000 1.278000  0.3883000      1.715000  
1 1 1 6  26 38 o 15.05000 1.824000  14.26000 2.607000  15.84000 2.552000  -1.581000      3.648000  
1 1 1 6  26 39 o 20.51000 1.391000  19.66000 1.988000  21.36000 1.946000  -1.706000      2.782000  
1 1 1 6  27 0  o 40.23000 0.6315000 40.23000 0.6315000 40.23000 0.6315000 0.000000       0.000000  
1 1 1 6  27 1  o 106.0000 0.8981000 105.7000 1.267000  106.3000 1.273000  -0.6706000     1.796000  
1 1 1 6  27 2  o 61.73000 0.7783000 61.74000 1.103000  61.72000 1.098000  0.1928000E-01  1.557000  
1 1 1 6  27 3  o 12.61000 0.7688000 11.96000 1.160000  13.26000 1.009000  -1.306000      1.538000  
1 1 1 6  27 4  o 15.20000 0.6437000 14.72000 0.9531000 15.69000 0.8653000 -0.9716000     1.287000  
1 1 1 6  27 5  o 46.26000 0.4689000 45.99000 0.6632000 46.53000 0.6631000 -0.5384000     0.9378000 
1 1 1 6  27 6  o 35.20000 0.4860000 35.21000 0.6968000 35.19000 0.6777000 0.1682000E-01  0.9720000 
1 1 1 6  27 7  o 9.550000 1.070000  8.896000 1.714000  10.20000 1.282000  -1.307000      2.140000  
1 1 1 6  27 8  o 23.00000 0.6910000 23.18000 1.218000  22.82000 0.6538000 0.3534000      1.382000  
1 1 1 6  27 9  o 7.146000 1.638000  6.835000 2.236000  7.457000 2.394000  -0.6215000     3.275000  
1 1 1 6  27 10 o 22.97000 0.8867000 22.21000 0.8783000 23.72000 1.541000  -1.508000      1.773000  
1 1 1 6  27 11 o 8.866000 1.184000  9.898000 1.513000  7.834000 1.822000  2.064000       2.368000  
1 1 1 6  27 12 o 24.27000 0.4895000 24.27000 0.6969000 24.27000 0.6877000 -0.1791000E-02 0.9791000 
1 1 1 6  27 13 o 8.836000 1.077000  9.589000 1.521000  8.084000 1.526000  1.505000       2.155000  
1 1 1 6  27 14 o 32.80000 0.4204000 33.85000 0.6318000 31.74000 0.5548000 2.109000       0.8408000 
1 1 1 6  27 15 o 32.86000 0.4165000 33.22000 0.6334000 32.50000 0.5410000 0.7241000      0.8330000 
1 1 1 6  27 16 o 23.97000 0.5012000 24.03000 0.8508000 23.90000 0.5301000 0.1322000      1.002000  
1 1 1 6  27 17 o 37.00000 0.5022000 36.36000 0.7636000 37.64000 0.6524000 -1.282000      1.004000  
1 1 1 6  27 18 o 15.78000 0.7909000 15.91000 1.153000  15.65000 1.083000  0.2648000      1.582000  
1 1 1 6  27 19 o 15.56000 0.7400000 16.01000 1.172000  15.10000 0.9045000 0.9031000      1.480000  
1 1 1 6  27 20 o 16.48000 0.6835000 16.74000 1.158000  16.22000 0.7267000 0.5168000      1.367000  
1 1 1 6  27 21 o 14.07000 1.425000  14.09000 1.389000  14.06000 2.490000  0.3016000E-01  2.851000  
1 1 1 6  27 22 o 17.62000 1.197000  16.93000 1.338000  18.32000 1.985000  -1.390000      2.394000  
1 1 1 6  27 23 o 18.87000 1.138000  18.38000 1.235000  19.36000 1.911000  -0.9787000     2.276000  
1 1 1 6  27 24 o 20.67000 1.184000  20.99000 1.473000  20.35000 1.854000  0.6399000      2.368000  
1 1 1 6  27 25 o 11.32000 1.707000  10.90000 2.658000  11.75000 2.142000  -0.8491000     3.414000  
1 1 1 6  27 26 o 20.53000 1.272000  19.73000 1.810000  21.33000 1.787000  -1.594000      2.544000  
1 1 1 6  27 27 o 8.275000 2.048000  6.914000 2.544000  9.636000 3.210000  -2.723000      4.096000  
1 1 1 6  27 28 o 12.32000 1.497000  13.04000 1.855000  11.60000 2.350000  1.432000       2.994000  
1 1 1 6  27 29 o 53.07000 0.7609000 53.10000 1.059000  53.05000 1.093000  0.4490000E-01  1.522000  
1 1 1 6  27 30 o 13.30000 1.676000  13.54000 2.634000  13.05000 2.074000  0.4918000      3.352000  
1 1 1 6  27 31 o 35.02000 1.013000  33.36000 1.422000  36.67000 1.443000  -3.313000      2.025000  
1 1 1 6  27 32 o 29.91000 0.9278000 29.85000 1.046000  29.96000 1.533000  -0.1069000     1.856000  
1 1 1 6  27 33 o 10.20000 1.762000  11.17000 2.327000  9.217000 2.647000  1.958000       3.524000  
1 1 1 6  27 34 o 13.69000 1.430000  14.80000 1.752000  12.58000 2.260000  2.212000       2.860000  
1 1 1 6  27 35 o 8.783000 1.906000  8.505000 2.620000  9.060000 2.768000  -0.5553000     3.811000  
1 1 1 6  27 36 o 31.99000 0.7565000 31.72000 1.039000  32.25000 1.100000  -0.5268000     1.513000  
1 1 1 6  27 37 o 22.79000 1.289000  21.13000 1.873000  24.44000 1.772000  -3.309000      2.579000  
1 1 1 6  27 38 o 20.34000 1.431000  19.94000 2.025000  20.74000 2.021000  -0.7991000     2.862000  
1 1 1 6  28 0  o 35.76000 0.6132000 35.76000 0.6132000 35.76000 0.6132000 0.000000       0.000000  
1 1 1 6  28 1  o 20.43000 0.5135000 20.61000 0.7245000 20.25000 0.7279000 0.3596000      1.027000  
1 1 1 6  28 2  o 11.66000 0.8256000 12.62000 1.078000  10.71000 1.251000  1.910000       1.651000  
1 1 1 6  28 3  o 48.50000 0.4806000 48.23000 0.6815000 48.77000 0.6779000 -0.5433000     0.9612000 
1 1 1 6  28 4  o 68.40000 0.6091000 68.56000 0.8654000 68.25000 0.8573000 0.3168000      1.218000  
1 1 1 6  28 5  o 18.28000 0.5765000 18.40000 0.8087000 18.15000 0.8219000 0.2582000      1.153000  
1 1 1 6  28 6  o 19.81000 0.5609000 19.90000 0.8404000 19.72000 0.7431000 0.1822000      1.122000  
1 1 1 6  28 7  o 30.00000 0.4831000 30.30000 0.7462000 29.69000 0.6137000 0.6079000      0.9661000 
1 1 1 6  28 8  o 37.36000 0.5653000 37.07000 0.9546000 37.65000 0.6059000 -0.5797000     1.131000  
1 1 1 6  28 9  o 22.03000 0.9159000 21.19000 0.9555000 22.87000 1.563000  -1.678000      1.832000  
1 1 1 6  28 10 o 33.90000 0.5628000 33.93000 0.6405000 33.88000 0.9255000 0.4609000E-01  1.126000  
1 1 1 6  28 11 o 38.31000 0.4709000 38.55000 0.6523000 38.07000 0.6793000 0.4751000      0.9418000 
1 1 1 6  28 12 f 70.78000 0.6746000 70.74000 0.8950000 70.83000 1.010000  -0.8987000E-01 1.349000  
1 1 1 6  28 13 o 37.56000 0.4608000 38.17000 0.6475000 36.94000 0.6557000 1.225000       0.9215000 
1 1 1 6  28 14 o 22.08000 0.4723000 22.46000 0.7177000 21.70000 0.6141000 0.7582000      0.9446000 
1 1 1 6  28 15 o 31.16000 0.4755000 31.05000 0.7788000 31.27000 0.5458000 -0.2105000     0.9510000 
1 1 1 6  28 16 o 15.14000 0.6383000 14.81000 0.9242000 15.48000 0.8805000 -0.6682000     1.277000  
1 1 1 6  28 17 o 14.27000 0.7812000 14.31000 1.324000  14.23000 0.8291000 0.7536000E-01  1.562000  
1 1 1 6  28 18 f 25.80000 0.8552000 25.01000 0.8734000 26.59000 1.471000  -1.576000      1.710000  
1 1 1 6  28 19 o 17.72000 1.158000  18.40000 1.118000  17.04000 2.029000  1.365000       2.317000  
1 1 1 6  28 20 o 35.62000 0.8098000 34.73000 0.8056000 36.51000 1.405000  -1.783000      1.620000  
1 1 1 6  28 21 o 22.80000 0.9559000 21.34000 0.9954000 24.25000 1.632000  -2.912000      1.912000  
1 1 1 6  28 22 o 55.31000 0.9088000 54.88000 0.8997000 55.75000 1.579000  -0.8688000     1.818000  
1 1 1 6  28 23 o 13.61000 1.743000  12.91000 2.387000  14.31000 2.539000  -1.403000      3.485000  
1 1 1 6  28 24 o 38.88000 0.8832000 38.84000 0.9796000 38.92000 1.470000  -0.7323000E-01 1.766000  
1 1 1 6  28 25 o 26.34000 1.581000  26.34000 1.581000  ?        ?         ?              ?         
1 1 1 6  28 26 o 7.549000 1.992000  6.425000 2.481000  8.673000 3.118000  -2.247000      3.985000  
1 1 1 6  28 27 o 12.46000 1.394000  11.96000 1.959000  12.96000 1.983000  -1.003000      2.788000  
1 1 1 6  28 28 o 24.68000 0.7888000 24.37000 1.073000  24.99000 1.157000  -0.6240000     1.578000  
1 1 1 6  28 29 o 7.827000 1.850000  7.375000 2.540000  8.280000 2.690000  -0.9044000     3.700000  
1 1 1 6  28 30 o 18.05000 1.026000  17.85000 1.393000  18.24000 1.508000  -0.3863000     2.053000  
1 1 1 6  28 31 o 23.01000 0.8543000 23.24000 1.135000  22.78000 1.277000  0.4612000      1.709000  
1 1 1 6  28 32 o 14.44000 1.313000  13.72000 1.837000  15.16000 1.875000  -1.442000      2.625000  
1 1 1 6  28 33 o 18.45000 1.071000  18.20000 1.468000  18.70000 1.560000  -0.5024000     2.142000  
1 1 1 6  28 34 o 19.98000 1.253000  19.83000 2.011000  20.14000 1.497000  -0.3121000     2.507000  
1 1 1 6  28 35 o 10.04000 2.146000  9.541000 3.278000  10.54000 2.771000  -0.9980000     4.292000  
1 1 1 6  28 36 o 15.69000 2.642000  15.69000 2.642000  ?        ?         ?              ?         
1 1 1 6  28 37 o 15.03000 2.867000  ?        ?         15.03000 2.867000  ?              ?         
1 1 1 6  29 0  o 7.558000 2.110000  7.558000 2.110000  7.558000 2.110000  -0.000000      0.000000  
1 1 1 6  29 1  o 54.36000 0.5538000 55.10000 0.7405000 53.63000 0.8236000 1.471000       1.108000  
1 1 1 6  29 2  f 40.03000 0.4524000 40.43000 0.6437000 39.63000 0.6360000 0.7918000      0.9049000 
1 1 1 6  29 3  f 31.61000 0.4406000 31.87000 0.6316000 31.35000 0.6146000 0.5182000      0.8812000 
1 1 1 6  29 4  o 24.05000 0.4904000 24.08000 0.6949000 24.02000 0.6922000 0.5287000E-01  0.9808000 
1 1 1 6  29 5  o 48.70000 0.5216000 48.61000 0.7838000 48.79000 0.6885000 -0.1832000     1.043000  
1 1 1 6  29 6  o 56.66000 0.6727000 58.87000 1.130000  54.45000 0.7307000 4.422000       1.345000  
1 1 1 6  29 7  o 35.03000 0.4993000 34.54000 0.7851000 35.52000 0.6170000 -0.9839000     0.9986000 
1 1 1 6  29 8  o 24.85000 0.6663000 24.95000 1.101000  24.75000 0.7514000 0.2031000      1.333000  
1 1 1 6  29 9  o 30.45000 0.4925000 30.24000 0.7713000 30.66000 0.6125000 -0.4151000     0.9850000 
1 1 1 6  29 10 o 51.06000 0.6279000 51.19000 0.7216000 50.93000 1.028000  0.2568000      1.256000  
1 1 1 6  29 11 o 31.26000 0.4440000 31.53000 0.6643000 31.00000 0.5892000 0.5338000      0.8880000 
1 1 1 6  29 12 o 24.94000 0.4971000 25.27000 0.7206000 24.60000 0.6851000 0.6675000      0.9943000 
1 1 1 6  29 13 o 20.10000 0.5324000 20.78000 0.7932000 19.42000 0.7103000 1.363000       1.065000  
1 1 1 6  29 14 o 7.149000 1.388000  7.111000 2.228000  7.187000 1.657000  -0.7605000E-01 2.777000  
1 1 1 6  29 15 o 14.33000 0.8126000 15.17000 1.251000  13.50000 1.037000  1.670000       1.625000  
1 1 1 6  29 16 o 49.47000 0.6485000 47.89000 0.8275000 51.05000 0.9987000 -3.160000      1.297000  
1 1 1 6  29 17 o 8.998000 1.794000  9.827000 1.982000  8.168000 2.992000  1.659000       3.588000  
1 1 1 6  29 18 f 18.83000 1.055000  17.94000 1.129000  19.72000 1.782000  -1.783000      2.110000  
1 1 1 6  29 19 o 45.34000 0.8291000 44.82000 0.8283000 45.86000 1.436000  -1.045000      1.658000  
1 1 1 6  29 20 o 7.707000 1.868000  8.351000 2.330000  7.062000 2.919000  1.289000       3.735000  
1 1 1 6  29 21 o 27.92000 0.8990000 28.43000 0.9183000 27.41000 1.546000  1.023000       1.798000  
1 1 1 6  29 22 o 14.45000 1.749000  14.76000 2.169000  14.14000 2.743000  0.6169000      3.497000  
1 1 1 6  29 23 o 13.64000 1.616000  13.86000 1.545000  13.41000 2.840000  0.4517000      3.233000  
1 1 1 6  29 24 o 25.47000 1.587000  25.47000 1.587000  ?        ?         ?              ?         
1 1 1 6  29 25 o 52.83000 0.9494000 52.22000 1.047000  53.45000 1.584000  -1.228000      1.899000  
1 1 1 6  29 26 o 9.413000 2.010000  9.439000 2.467000  9.387000 3.175000  0.5177000E-01  4.021000  
1 1 1 6  29 27 o 47.03000 0.9035000 45.83000 1.002000  48.23000 1.504000  -2.394000      1.807000  
1 1 1 6  29 28 o 8.817000 1.842000  8.535000 2.567000  9.099000 2.643000  -0.5640000     3.684000  
1 1 1 6  29 29 o 16.67000 1.123000  17.19000 1.463000  16.15000 1.704000  1.041000       2.246000  
1 1 1 6  29 30 o 11.60000 1.620000  11.71000 2.098000  11.49000 2.469000  0.2205000      3.240000  
1 1 1 6  29 31 o 49.65000 0.7544000 49.13000 1.037000  50.16000 1.096000  -1.033000      1.509000  
1 1 1 6  29 32 o 8.727000 1.633000  4.974000 2.253000  12.48000 2.364000  -7.506000      3.266000  
1 1 1 6  29 33 o 8.049000 1.941000  8.289000 2.672000  7.810000 2.817000  0.4787000      3.882000  
1 1 1 6  29 34 o 8.531000 2.244000  6.958000 3.009000  10.10000 3.329000  -3.147000      4.487000  
1 1 1 6  29 35 o 14.44000 2.061000  11.15000 3.330000  17.74000 2.429000  -6.588000      4.121000  
1 1 1 6  30 0  o 87.59000 1.243000  87.59000 1.243000  87.59000 1.243000  0.000000       0.000000  
1 1 1 6  30 1  o 60.06000 0.6440000 61.73000 0.9425000 58.39000 0.8779000 3.344000       1.288000  
1 1 1 6  30 2  o 27.50000 0.4655000 28.28000 0.6562000 26.73000 0.6603000 1.546000       0.9309000 
1 1 1 6  30 3  o 45.65000 0.4751000 46.61000 0.6811000 44.70000 0.6625000 1.910000       0.9502000 
1 1 1 6  30 4  o 44.09000 0.4985000 44.00000 0.7471000 44.19000 0.6603000 -0.1905000     0.9971000 
1 1 1 6  30 5  o 28.96000 0.6054000 29.40000 0.9815000 28.51000 0.7091000 0.8974000      1.211000  
1 1 1 6  30 6  o 7.436000 1.458000  8.592000 2.153000  6.281000 1.965000  2.311000       2.915000  
1 1 1 6  30 7  o 11.91000 1.063000  13.25000 1.460000  10.57000 1.546000  2.678000       2.126000  
1 1 1 6  30 8  o 24.20000 0.5010000 24.57000 0.7212000 23.83000 0.6956000 0.7449000      1.002000  
1 1 1 6  30 9  o 43.62000 0.5087000 44.34000 0.7887000 42.89000 0.6428000 1.448000       1.017000  
1 1 1 6  30 10 o 10.08000 1.381000  10.01000 1.669000  10.14000 2.201000  -0.1334000     2.762000  
1 1 1 6  30 11 o 24.75000 0.5224000 23.99000 0.7717000 25.50000 0.7045000 -1.517000      1.045000  
1 1 1 6  30 12 o 44.15000 0.5717000 44.38000 0.6794000 43.93000 0.9196000 0.4518000      1.143000  
1 1 1 6  30 13 f 27.53000 0.5000000 27.95000 0.6929000 27.10000 0.7211000 0.8545000      1.000000  
1 1 1 6  30 14 o 35.51000 0.6045000 34.12000 0.7821000 36.91000 0.9218000 -2.790000      1.209000  
1 1 1 6  30 15 o 25.59000 0.6619000 25.21000 0.8934000 25.96000 0.9770000 -0.7489000     1.324000  
1 1 1 6  30 16 o 11.43000 1.717000  11.75000 1.745000  11.11000 2.958000  0.6338000      3.434000  
1 1 1 6  30 17 o 53.64000 0.8888000 53.70000 0.8938000 53.58000 1.537000  0.1198000      1.778000  
1 1 1 6  30 18 o 22.02000 0.9936000 21.31000 1.026000  22.74000 1.702000  -1.436000      1.987000  
1 1 1 6  30 19 o 25.93000 0.9078000 25.30000 0.9379000 26.55000 1.555000  -1.246000      1.816000  
1 1 1 6  30 20 o 5.878000 1.740000  6.706000 2.515000  5.051000 2.405000  1.655000       3.480000  
1 1 1 6  30 21 o 26.54000 1.072000  26.17000 1.446000  26.91000 1.583000  -0.7432000     2.144000  
1 1 1 6  30 22 o 22.99000 1.139000  23.07000 1.399000  22.91000 1.799000  0.1614000      2.279000  
1 1 1 6  30 23 o 29.81000 1.180000  29.81000 1.180000  ?        ?         ?              ?         
1 1 1 6  30 24 o 35.68000 0.8567000 35.13000 0.8542000 36.23000 1.485000  -1.100000      1.713000  
1 1 1 6  30 25 f 21.06000 1.233000  20.15000 1.610000  21.97000 1.869000  -1.814000      2.466000  
1 1 1 6  30 26 f 10.86000 1.962000  9.447000 2.521000  12.28000 3.007000  -2.833000      3.924000  
1 1 1 6  30 27 o 31.31000 0.9020000 30.28000 1.003000  32.33000 1.500000  -2.047000      1.804000  
1 1 1 6  30 28 o 32.05000 0.9158000 31.36000 1.019000  32.75000 1.522000  -1.391000      1.832000  
1 1 1 6  30 29 o 27.76000 0.9975000 28.05000 1.065000  27.48000 1.687000  0.5703000      1.995000  
1 1 1 6  30 30 o 10.18000 1.820000  8.828000 2.623000  11.54000 2.523000  -2.710000      3.640000  
1 1 1 6  30 31 o 31.44000 0.7715000 30.62000 1.062000  32.26000 1.119000  -1.642000      1.543000  
1 1 1 6  30 32 o 21.16000 1.016000  19.83000 1.434000  22.49000 1.439000  -2.658000      2.032000  
1 1 1 6  30 33 f 13.04000 2.139000  11.34000 3.088000  14.73000 2.960000  -3.394000      4.277000  
1 1 1 6  30 34 o 25.55000 1.229000  25.93000 1.591000  25.17000 1.872000  0.7571000      2.457000  
1 1 1 6  31 0  o 3.157000 2.020000  3.157000 2.020000  3.157000 2.020000  0.000000       0.000000  
1 1 1 6  31 1  o 4.898000 1.361000  5.657000 2.036000  4.139000 1.807000  1.518000       2.722000  
1 1 1 6  31 2  o 50.46000 0.5370000 51.09000 0.7226000 49.84000 0.7945000 1.254000       1.074000  
1 1 1 6  31 3  o 14.42000 0.7778000 14.17000 1.194000  14.67000 0.9976000 -0.4959000     1.556000  
1 1 1 6  31 4  o 20.25000 0.6202000 21.30000 0.9299000 19.21000 0.8208000 2.089000       1.240000  
1 1 1 6  31 5  o 36.75000 0.5407000 36.51000 0.8032000 36.99000 0.7239000 -0.4768000     1.081000  
1 1 1 6  31 6  o 40.12000 0.5958000 42.38000 0.8088000 37.87000 0.8750000 4.508000       1.192000  
1 1 1 6  31 7  o 37.99000 0.4979000 38.95000 0.6782000 37.04000 0.7290000 1.911000       0.9957000 
1 1 1 6  31 8  o 28.64000 0.5161000 29.48000 0.7128000 27.81000 0.7467000 1.679000       1.032000  
1 1 1 6  31 9  o 24.72000 0.6487000 24.44000 0.9037000 25.00000 0.9308000 -0.5602000     1.297000  
1 1 1 6  31 10 o 16.91000 1.121000  16.99000 1.186000  16.82000 1.902000  0.1714000      2.241000  
1 1 1 6  31 11 o 30.16000 0.8006000 29.55000 0.8317000 30.76000 1.368000  -1.210000      1.601000  
1 1 1 6  31 12 o 20.12000 1.008000  19.78000 1.068000  20.46000 1.711000  -0.6731000     2.017000  
1 1 1 6  31 13 o 37.78000 0.7945000 37.59000 0.8115000 37.98000 1.366000  -0.3844000     1.589000  
1 1 1 6  31 14 o 29.98000 0.8329000 29.23000 0.8647000 30.73000 1.424000  -1.494000      1.666000  
1 1 1 6  31 15 o 29.26000 0.8376000 27.94000 0.8789000 30.59000 1.426000  -2.653000      1.675000  
1 1 1 6  31 16 o 13.92000 1.556000  14.55000 1.450000  13.29000 2.754000  1.262000       3.112000  
1 1 1 6  31 17 o 24.05000 0.9458000 24.31000 0.9597000 23.80000 1.630000  0.5035000      1.892000  
1 1 1 6  31 18 o 20.97000 1.000000  20.08000 1.114000  21.85000 1.661000  -1.771000      2.000000  
1 1 1 6  31 19 o 10.13000 1.876000  7.659000 2.601000  12.60000 2.703000  -4.940000      3.751000  
1 1 1 6  31 20 o 25.42000 0.9992000 26.12000 1.184000  24.72000 1.610000  1.404000       1.998000  
1 1 1 6  31 21 o 24.50000 1.365000  24.50000 1.365000  ?        ?         ?              ?         
1 1 1 6  31 22 o 13.70000 1.706000  13.70000 1.706000  ?        ?         ?              ?         
1 1 1 6  31 23 o 48.98000 0.8874000 49.01000 0.8936000 48.94000 1.533000  0.7522000E-01  1.775000  
1 1 1 6  31 24 o 30.43000 0.9243000 29.43000 0.9587000 31.42000 1.581000  -1.994000      1.849000  
1 1 1 6  31 25 o 51.11000 0.9133000 50.65000 0.9043000 51.57000 1.587000  -0.9257000     1.827000  
1 1 1 6  31 26 o 10.74000 1.958000  11.34000 2.089000  10.14000 3.313000  1.195000       3.916000  
1 1 1 6  31 27 o 29.95000 0.9367000 31.08000 0.9099000 28.82000 1.638000  2.261000       1.873000  
1 1 1 6  31 28 o 8.931000 2.033000  9.073000 2.481000  8.789000 3.222000  0.2840000      4.067000  
1 1 1 6  31 29 o 20.33000 1.286000  20.13000 1.375000  20.54000 2.174000  -0.4043000     2.573000  
1 1 1 6  31 30 o 39.44000 0.9287000 38.19000 1.032000  40.70000 1.545000  -2.504000      1.857000  
1 1 1 6  31 31 o 9.244000 2.114000  6.170000 2.567000  12.32000 3.359000  -6.148000      4.228000  
1 1 1 6  31 32 o 20.40000 1.422000  19.15000 1.986000  21.65000 2.037000  -2.500000      2.845000  
1 1 1 6  31 33 o 25.70000 1.821000  ?        ?         25.70000 1.821000  ?              ?         
1 1 1 6  32 0  o 7.270000 2.401000  7.270000 2.401000  7.270000 2.401000  0.000000       0.000000  
1 1 1 6  32 1  o 34.06000 0.4772000 35.10000 0.6787000 33.02000 0.6709000 2.082000       0.9543000 
1 1 1 6  32 2  o 12.66000 0.9550000 13.23000 1.401000  12.09000 1.298000  1.135000       1.910000  
1 1 1 6  32 3  o 31.18000 0.6016000 31.47000 0.9213000 30.88000 0.7739000 0.5867000      1.203000  
1 1 1 6  32 4  o 15.57000 1.105000  14.28000 1.917000  16.85000 1.100000  -2.569000      2.210000  
1 1 1 6  32 5  o 22.61000 0.8602000 23.27000 1.027000  21.94000 1.380000  1.332000       1.720000  
1 1 1 6  32 6  o 46.69000 0.6356000 46.66000 0.8339000 46.72000 0.9596000 -0.6071000E-01 1.271000  
1 1 1 6  32 7  o 13.68000 1.471000  14.26000 1.446000  13.10000 2.561000  1.159000       2.941000  
1 1 1 6  32 8  o 17.66000 1.159000  18.94000 1.123000  16.39000 2.028000  2.557000       2.318000  
1 1 1 6  32 9  o 27.35000 0.8212000 26.78000 0.8839000 27.92000 1.384000  -1.145000      1.642000  
1 1 1 6  32 10 o 5.730000 1.734000  4.800000 2.107000  6.659000 2.755000  -1.858000      3.469000  
1 1 1 6  32 11 o 8.324000 1.877000  8.343000 2.312000  8.305000 2.957000  0.3740000E-01  3.754000  
1 1 1 6  32 12 o 29.48000 0.8233000 30.83000 0.8540000 28.13000 1.408000  2.702000       1.647000  
1 1 1 6  32 13 f 41.00000 0.8071000 40.03000 0.8253000 41.97000 1.387000  -1.941000      1.614000  
1 1 1 6  32 14 o 18.37000 1.102000  17.70000 1.250000  19.04000 1.816000  -1.334000      2.205000  
1 1 1 6  32 15 o 6.019000 1.810000  4.436000 2.042000  7.602000 2.988000  -3.165000      3.619000  
1 1 1 6  32 16 o 39.79000 0.8204000 39.80000 0.8408000 39.77000 1.409000  0.3023000E-01  1.641000  
1 1 1 6  32 17 o 46.93000 0.8542000 46.68000 0.8710000 47.17000 1.470000  -0.4927000     1.708000  
1 1 1 6  32 18 o 12.28000 1.889000  10.05000 2.907000  14.50000 2.414000  -4.454000      3.779000  
1 1 1 6  32 19 o 11.12000 1.923000  13.17000 2.187000  9.069000 3.164000  4.101000       3.846000  
1 1 1 6  32 20 o 37.24000 1.156000  37.24000 1.156000  ?        ?         ?              ?         
1 1 1 6  32 21 o 29.93000 0.9564000 29.93000 0.9564000 ?        ?         ?              ?         
1 1 1 6  32 22 o 11.05000 1.889000  11.88000 1.965000  10.22000 3.226000  1.656000       3.777000  
1 1 1 6  32 23 o 38.18000 0.8446000 37.64000 0.8746000 38.72000 1.445000  -1.074000      1.689000  
1 1 1 6  32 24 o 22.67000 1.063000  23.09000 1.083000  22.25000 1.829000  0.8435000      2.126000  
1 1 1 6  32 25 o 25.57000 0.9984000 26.45000 1.023000  24.68000 1.715000  1.778000       1.997000  
1 1 1 6  32 26 o 8.900000 2.062000  8.917000 2.514000  8.884000 3.268000  0.3296000E-01  4.123000  
1 1 1 6  32 27 f 26.08000 1.018000  27.07000 1.016000  25.10000 1.766000  1.979000       2.037000  
1 1 1 6  32 28 o 33.99000 0.9158000 33.75000 0.9504000 34.23000 1.566000  -0.4757000     1.832000  
1 1 1 6  32 29 o 13.82000 1.757000  13.52000 1.861000  14.12000 2.981000  -0.5971000     3.514000  
1 1 1 6  32 30 o 19.69000 1.320000  19.68000 1.425000  19.70000 2.223000  -0.2119000E-01 2.640000  
1 1 1 6  32 31 o 12.93000 2.096000  11.39000 3.016000  14.47000 2.910000  -3.081000      4.191000  
1 1 1 6  33 0  o 11.62000 1.442000  11.62000 1.442000  11.62000 1.442000  0.000000       0.000000  
1 1 1 6  33 1  o 13.58000 0.9207000 13.38000 1.444000  13.78000 1.143000  -0.4040000     1.841000  
1 1 1 6  33 2  o 7.908000 1.710000  8.456000 2.425000  7.359000 2.412000  1.097000       3.421000  
1 1 1 6  33 3  o 12.85000 1.361000  13.46000 2.057000  12.23000 1.783000  1.237000       2.723000  
1 1 1 6  33 4  o 37.74000 0.7609000 37.83000 0.8635000 37.65000 1.253000  0.1814000      1.522000  
1 1 1 6  33 5  o 14.66000 1.266000  14.17000 1.267000  15.16000 2.191000  -0.9926000     2.532000  
1 1 1 6  33 6  o 19.13000 0.8067000 19.20000 1.121000  19.06000 1.160000  0.1408000      1.613000  
1 1 1 6  33 7  o 5.480000 1.675000  5.613000 2.274000  5.348000 2.459000  0.2647000      3.349000  
1 1 1 6  33 8  o 26.34000 0.8730000 26.75000 0.9055000 25.93000 1.493000  0.8241000      1.746000  
1 1 1 6  33 9  o 36.23000 0.7987000 35.86000 0.8217000 36.60000 1.370000  -0.7436000     1.597000  
1 1 1 6  33 10 o 13.27000 1.542000  12.79000 1.688000  13.76000 2.582000  -0.9726000     3.085000  
1 1 1 6  33 11 o 23.89000 0.9346000 23.42000 0.9951000 24.35000 1.582000  -0.9335000     1.869000  
1 1 1 6  33 12 o 20.39000 1.043000  19.70000 1.158000  21.08000 1.736000  -1.375000      2.087000  
1 1 1 6  33 13 o 15.58000 1.338000  15.31000 1.464000  15.85000 2.241000  -0.5374000     2.677000  
1 1 1 6  33 14 o 37.07000 0.8340000 37.00000 0.8540000 37.13000 1.433000  -0.1289000     1.668000  
1 1 1 6  33 15 o 18.73000 1.204000  19.29000 1.217000  18.18000 2.078000  1.113000       2.409000  
1 1 1 6  33 16 o 40.08000 0.8556000 39.02000 0.8828000 41.13000 1.466000  -2.110000      1.711000  
1 1 1 6  33 17 o 7.664000 2.143000  7.675000 2.975000  7.652000 3.084000  0.2310000E-01  4.285000  
1 1 1 6  33 18 o 10.94000 2.072000  12.71000 2.570000  9.172000 3.252000  3.543000       4.144000  
1 1 1 6  33 19 o 9.972000 2.954000  9.972000 2.954000  ?        ?         ?              ?         
1 1 1 6  33 20 o 10.21000 1.990000  9.355000 2.413000  11.06000 3.165000  -1.704000      3.980000  
1 1 1 6  33 21 o 23.06000 1.051000  22.33000 1.145000  23.80000 1.763000  -1.470000      2.102000  
1 1 1 6  33 22 o 9.714000 1.988000  10.36000 2.316000  9.064000 3.232000  1.301000       3.977000  
1 1 1 6  33 23 o 20.58000 1.219000  21.28000 1.209000  19.87000 2.117000  1.409000       2.438000  
1 1 1 6  33 24 o 32.78000 0.8973000 32.86000 0.9303000 32.70000 1.535000  0.1525000      1.795000  
1 1 1 6  33 25 o 10.65000 1.929000  11.62000 2.104000  9.680000 3.235000  1.942000       3.859000  
1 1 1 6  33 26 o 17.67000 1.309000  16.43000 1.509000  18.92000 2.139000  -2.491000      2.618000  
1 1 1 6  33 27 o 9.231000 2.041000  7.738000 2.586000  10.73000 3.159000  -2.987000      4.082000  
1 1 1 6  33 28 o 18.36000 1.272000  17.36000 1.452000  19.36000 2.089000  -1.991000      2.544000  
1 1 1 6  33 29 o 14.12000 1.929000  14.98000 2.460000  13.26000 2.973000  1.723000       3.859000  
1 1 1 6  33 30 o 17.47000 1.654000  19.21000 1.964000  15.72000 2.662000  3.481000       3.308000  
1 1 1 6  34 0  o 35.05000 0.9795000 35.05000 0.9795000 35.05000 0.9795000 0.000000       0.000000  
1 1 1 6  34 1  o 52.97000 0.9137000 53.16000 1.480000  52.79000 1.072000  0.3676000      1.827000  
1 1 1 6  34 2  o 14.60000 1.850000  13.01000 2.975000  16.20000 2.200000  -3.189000      3.701000  
1 1 1 6  34 3  o 22.22000 2.057000  22.22000 2.057000  ?        ?         ?              ?         
1 1 1 6  34 4  o 23.70000 1.194000  23.70000 1.194000  ?        ?         ?              ?         
1 1 1 6  34 5  o 28.76000 0.8631000 28.58000 0.9159000 28.95000 1.463000  -0.3797000     1.726000  
1 1 1 6  34 6  o 33.00000 0.8308000 33.59000 0.8571000 32.42000 1.423000  1.169000       1.662000  
1 1 1 6  34 7  o 22.91000 0.9509000 21.10000 1.104000  24.72000 1.549000  -3.624000      1.902000  
1 1 1 6  34 8  o 35.25000 0.8215000 35.05000 0.8533000 35.45000 1.404000  -0.4005000     1.643000  
1 1 1 6  34 9  o 20.09000 1.132000  20.58000 1.120000  19.61000 1.967000  0.9607000      2.264000  
1 1 1 6  34 10 o 4.829000 1.595000  4.545000 2.068000  5.112000 2.430000  -0.5673000     3.191000  
1 1 1 6  34 11 o 14.29000 1.488000  14.49000 1.522000  14.09000 2.557000  0.4013000      2.976000  
1 1 1 6  34 12 o 26.83000 0.8994000 27.25000 0.9484000 26.42000 1.528000  0.8326000      1.799000  
1 1 1 6  34 13 o 9.232000 1.940000  9.722000 2.316000  8.742000 3.113000  0.9801000      3.880000  
1 1 1 6  34 14 o 32.34000 0.8588000 30.93000 0.9109000 33.75000 1.456000  -2.818000      1.718000  
1 1 1 6  34 15 f 15.09000 1.520000  15.31000 1.760000  14.86000 2.480000  0.4457000      3.041000  
1 1 1 6  34 16 o 6.986000 2.059000  6.415000 2.786000  7.558000 3.032000  -1.143000      4.117000  
1 1 1 6  34 17 o 6.849000 2.050000  5.917000 2.655000  7.781000 3.124000  -1.864000      4.099000  
1 1 1 6  34 18 o 4.900000 2.331000  4.900000 2.331000  ?        ?         ?              ?         
1 1 1 6  34 19 o 28.72000 0.9728000 28.45000 0.9833000 28.98000 1.679000  -0.5258000     1.946000  
1 1 1 6  34 20 o 17.45000 1.349000  16.84000 1.462000  18.06000 2.268000  -1.226000      2.699000  
1 1 1 6  34 21 o 7.881000 2.085000  7.017000 2.593000  8.745000 3.266000  -1.728000      4.171000  
1 1 1 6  34 22 f 17.99000 1.365000  18.60000 1.374000  17.37000 2.360000  1.230000       2.731000  
1 1 1 6  34 23 o 16.49000 1.435000  16.59000 1.502000  16.38000 2.445000  0.2158000      2.869000  
1 1 1 6  34 24 o 27.95000 0.9551000 27.36000 1.025000  28.54000 1.612000  -1.180000      1.910000  
1 1 1 6  34 25 o 8.817000 2.062000  8.948000 2.565000  8.686000 3.229000  0.2620000      4.124000  
1 1 1 6  34 26 o 36.08000 0.8806000 36.68000 0.9299000 35.48000 1.496000  1.204000       1.761000  
1 1 1 6  34 27 o 7.690000 2.054000  7.099000 2.595000  8.280000 3.185000  -1.181000      4.108000  
1 1 1 6  34 28 o 13.68000 1.958000  15.07000 2.422000  12.29000 3.077000  2.786000       3.916000  
1 1 1 6  34 29 o 16.98000 2.412000  ?        ?         16.98000 2.412000  ?              ?         
1 1 1 6  35 3  o 15.47000 2.157000  15.47000 2.157000  ?        ?         ?              ?         
1 1 1 6  35 4  o 11.36000 1.900000  10.16000 2.518000  12.55000 2.845000  -2.388000      3.799000  
1 1 1 6  35 5  o 15.20000 1.507000  15.72000 1.720000  14.69000 2.474000  1.033000       3.013000  
1 1 1 6  35 6  o 8.627000 2.022000  9.318000 2.627000  7.936000 3.073000  1.381000       4.043000  
1 1 1 6  35 7  o 20.94000 1.148000  20.93000 1.364000  20.95000 1.847000  -0.2283000E-01 2.296000  
1 1 1 6  35 8  o 14.90000 1.423000  14.14000 1.584000  15.66000 2.364000  -1.514000      2.845000  
1 1 1 6  35 9  o 8.748000 1.995000  7.069000 2.496000  10.43000 3.113000  -3.357000      3.990000  
1 1 1 6  35 10 o 11.13000 1.864000  11.54000 2.046000  10.72000 3.115000  0.8180000      3.727000  
1 1 1 6  35 11 o 7.732000 1.973000  5.898000 2.418000  9.567000 3.118000  -3.668000      3.946000  
1 1 1 6  35 12 o 14.27000 1.579000  13.76000 1.710000  14.77000 2.654000  -1.010000      3.158000  
1 1 1 6  35 13 o 13.15000 1.643000  11.26000 2.193000  15.03000 2.446000  -3.769000      3.285000  
1 1 1 6  35 14 o 33.60000 0.9321000 34.23000 1.090000  32.98000 1.513000  1.251000       1.864000  
1 1 1 6  35 15 o 30.41000 1.004000  29.67000 1.253000  31.14000 1.569000  -1.468000      2.008000  
1 1 1 6  35 16 o 14.58000 1.896000  15.95000 2.249000  13.20000 3.053000  2.744000       3.792000  
1 1 1 6  35 17 o 14.48000 1.726000  14.48000 1.726000  ?        ?         ?              ?         
1 1 1 6  35 18 o 11.45000 1.913000  11.07000 2.234000  11.83000 3.105000  -0.7638000     3.825000  
1 1 1 6  35 19 f 19.60000 1.257000  20.41000 1.255000  18.78000 2.178000  1.630000       2.513000  
1 1 1 6  35 20 o 32.36000 0.8984000 31.57000 0.9715000 33.14000 1.512000  -1.564000      1.797000  
1 1 1 6  35 21 o 30.16000 0.9235000 29.49000 1.004000  30.84000 1.550000  -1.347000      1.847000  
1 1 1 6  35 22 o 7.856000 2.031000  5.887000 2.453000  9.825000 3.239000  -3.938000      4.063000  
1 1 1 6  35 23 o 16.13000 1.470000  17.04000 1.494000  15.22000 2.532000  1.816000       2.940000  
1 1 1 6  35 24 o 8.237000 2.073000  7.225000 2.626000  9.250000 3.209000  -2.024000      4.147000  
1 1 1 6  35 25 o 40.77000 0.8886000 41.27000 0.9375000 40.27000 1.510000  0.9985000      1.777000  
1 1 1 6  35 26 o 8.491000 2.141000  7.535000 2.766000  9.447000 3.269000  -1.912000      4.282000  
1 1 1 6  35 27 o 12.21000 2.118000  11.24000 3.013000  13.18000 2.978000  -1.939000      4.237000  
1 1 1 6  36 2  o 27.74000 1.516000  27.74000 1.516000  ?        ?         ?              ?         
1 1 1 6  36 3  o 12.47000 2.099000  13.62000 2.648000  11.32000 3.258000  2.301000       4.198000  
1 1 1 6  36 4  o 20.57000 2.031000  ?        ?         20.57000 2.031000  ?              ?         
1 1 1 6  36 5  o 16.52000 1.448000  14.78000 1.915000  18.27000 2.172000  -3.482000      2.895000  
1 1 1 6  36 6  o 13.63000 1.762000  12.84000 2.223000  14.43000 2.735000  -1.590000      3.525000  
1 1 1 6  36 7  o 41.64000 0.9190000 40.54000 1.065000  42.75000 1.498000  -2.211000      1.838000  
1 1 1 6  36 8  o 15.09000 1.590000  15.06000 1.919000  15.12000 2.535000  -0.6314000E-01 3.180000  
1 1 1 6  36 9  o 5.339000 1.754000  4.588000 2.183000  6.089000 2.746000  -1.501000      3.508000  
1 1 1 6  36 10 o 8.954000 2.160000  7.735000 2.840000  10.17000 3.255000  -2.436000      4.320000  
1 1 1 6  36 11 o 18.85000 1.358000  17.45000 1.723000  20.24000 2.100000  -2.795000      2.717000  
1 1 1 6  36 12 o 11.76000 2.022000  11.31000 2.540000  12.22000 3.147000  -0.9122000     4.044000  
1 1 1 6  36 13 f 10.25000 2.231000  9.850000 3.110000  10.66000 3.198000  -0.8086000     4.461000  
1 1 1 6  36 14 o 19.16000 1.294000  17.81000 1.727000  20.51000 1.927000  -2.702000      2.588000  
1 1 1 6  36 15 o 20.96000 1.729000  20.96000 1.729000  ?        ?         ?              ?         
1 1 1 6  36 16 o 22.67000 1.179000  22.67000 1.179000  ?        ?         ?              ?         
1 1 1 6  36 17 f 24.02000 1.015000  23.35000 1.135000  24.69000 1.682000  -1.342000      2.029000  
1 1 1 6  36 18 o 17.61000 1.336000  18.08000 1.405000  17.14000 2.272000  0.9417000      2.671000  
1 1 1 6  36 19 o 13.30000 1.750000  14.67000 1.727000  11.93000 3.044000  2.734000       3.500000  
1 1 1 6  36 20 o 16.67000 1.439000  15.69000 1.625000  17.65000 2.375000  -1.962000      2.877000  
1 1 1 6  36 21 o 17.62000 1.381000  18.48000 1.392000  16.75000 2.386000  1.724000       2.763000  
1 1 1 6  36 22 o 17.35000 1.453000  19.32000 1.368000  15.38000 2.564000  3.948000       2.906000  
1 1 1 6  36 23 o 23.88000 1.060000  22.66000 1.182000  25.11000 1.760000  -2.443000      2.120000  
1 1 1 6  36 24 o 12.82000 1.835000  11.23000 2.314000  14.40000 2.849000  -3.165000      3.671000  
1 1 1 6  36 25 o 20.78000 1.427000  21.93000 1.799000  19.62000 2.217000  2.312000       2.855000  
1 1 1 6  36 26 o 10.65000 2.296000  9.643000 3.159000  11.65000 3.333000  -2.011000      4.592000  
1 1 1 6  37 4  f 35.25000 1.440000  35.25000 1.440000  ?        ?         ?              ?         
1 1 1 6  37 5  o 28.95000 1.152000  27.71000 1.552000  30.19000 1.703000  -2.476000      2.304000  
1 1 1 6  37 6  o 16.24000 1.566000  15.36000 1.930000  17.12000 2.467000  -1.760000      3.132000  
1 1 1 6  37 7  o 14.29000 1.779000  13.57000 2.290000  15.00000 2.723000  -1.423000      3.558000  
1 1 1 6  37 8  o 14.72000 1.719000  12.21000 2.501000  17.23000 2.360000  -5.017000      3.439000  
1 1 1 6  37 9  o 34.54000 0.9495000 34.22000 1.154000  34.86000 1.508000  -0.6386000     1.899000  
1 1 1 6  37 10 o 8.421000 2.152000  7.957000 2.866000  8.885000 3.212000  -0.9277000     4.305000  
1 1 1 6  37 11 o 14.04000 1.820000  14.68000 2.131000  13.40000 2.952000  1.280000       3.640000  
1 1 1 6  37 12 o 17.44000 1.692000  20.19000 1.955000  14.69000 2.761000  5.492000       3.383000  
1 1 1 6  37 13 o 20.02000 1.373000  20.72000 1.589000  19.32000 2.239000  1.398000       2.746000  
1 1 1 6  37 14 o 6.791000 3.205000  6.791000 3.205000  ?        ?         ?              ?         
1 1 1 6  37 15 o 16.13000 1.639000  14.13000 2.280000  18.13000 2.356000  -4.000000      3.279000  
1 1 1 6  37 16 f 19.81000 1.334000  19.47000 1.644000  20.16000 2.100000  -0.6867000     2.668000  
1 1 1 6  37 17 o 13.12000 1.908000  14.01000 2.195000  12.22000 3.121000  1.785000       3.816000  
1 1 1 6  37 18 o 17.39000 1.493000  17.06000 1.818000  17.72000 2.369000  -0.6560000     2.986000  
1 1 1 6  37 19 o 6.308000 1.934000  6.746000 2.752000  5.870000 2.716000  0.8760000      3.867000  
1 1 1 6  37 20 o 17.57000 1.404000  17.68000 1.489000  17.47000 2.381000  0.2083000      2.808000  
1 1 1 6  37 21 o 15.92000 1.583000  15.98000 1.701000  15.85000 2.669000  0.1311000      3.165000  
1 1 1 6  37 22 o 7.290000 2.092000  5.584000 2.527000  8.997000 3.335000  -3.413000      4.184000  
1 1 1 6  37 23 o 7.270000 2.118000  6.802000 2.777000  7.738000 3.199000  -0.9357000     4.236000  
1 1 1 6  37 24 o 9.817000 2.347000  10.71000 3.280000  8.924000 3.359000  1.786000       4.695000  
1 1 1 6  37 25 o 8.588000 3.285000  ?        ?         8.588000 3.285000  ?              ?         
1 1 1 6  38 9  o 12.11000 2.929000  12.11000 2.929000  ?        ?         ?              ?         
1 1 1 6  38 10 o 6.463000 2.700000  6.463000 2.700000  ?        ?         ?              ?         
1 1 1 6  38 11 o 22.19000 1.377000  21.15000 1.881000  23.23000 2.010000  -2.075000      2.753000  
1 1 1 6  38 12 o 19.62000 2.112000  15.76000 3.700000  23.49000 2.037000  -7.731000      4.224000  
1 1 1 6  38 13 o 6.406000 3.051000  6.406000 3.051000  ?        ?         ?              ?         
1 1 1 6  38 14 o 17.39000 2.531000  ?        ?         17.39000 2.531000  ?              ?         
1 1 1 6  38 15 o 38.55000 0.9602000 37.71000 1.152000  39.38000 1.537000  -1.676000      1.920000  
1 1 1 6  38 16 o 16.41000 1.566000  14.52000 2.210000  18.29000 2.219000  -3.770000      3.132000  
1 1 1 6  38 17 o 22.26000 1.211000  21.51000 1.559000  23.01000 1.853000  -1.506000      2.422000  
1 1 1 6  38 18 o 13.31000 1.938000  12.58000 2.572000  14.04000 2.900000  -1.468000      3.876000  
1 1 1 6  38 19 o 7.348000 2.096000  6.509000 2.728000  8.187000 3.183000  -1.678000      4.192000  
1 1 1 6  38 20 o 6.546000 1.956000  7.018000 2.804000  6.074000 2.729000  0.9447000      3.913000  
1 1 1 6  38 21 o 17.82000 1.509000  15.46000 2.221000  20.18000 2.044000  -4.721000      3.019000  
1 1 1 6  38 22 o 7.207000 2.180000  6.735000 3.000000  7.678000 3.165000  -0.9432000     4.361000  
1 1 1 6  38 23 o 8.461000 2.324000  8.152000 3.294000  8.770000 3.280000  -0.6178000     4.648000  
1 1 1 6  39 15 o 15.18000 2.960000  15.18000 2.960000  ?        ?         ?              ?         
1 1 1 6  39 16 o 9.844000 2.965000  9.844000 2.965000  ?        ?         ?              ?         
1 1 1 6  39 17 o 9.573000 2.179000  8.336000 2.968000  10.81000 3.191000  -2.475000      4.358000  
1 1 1 6  39 18 o 10.86000 2.134000  8.997000 3.052000  12.73000 2.985000  -3.731000      4.269000  
1 1 1 6  39 19 o 25.73000 1.278000  25.98000 1.833000  25.48000 1.780000  0.4933000      2.555000  
1 1 1 6  39 20 o 9.153000 2.370000  9.897000 3.460000  8.408000 3.240000  1.489000       4.740000  
1 1 1 6  39 21 o 8.909000 2.360000  8.243000 3.303000  9.575000 3.373000  -1.332000      4.721000  
1 1 1 7  0  1  o 231.4000 2.710000  231.4000 2.710000  231.4000 2.710000  0.000000       0.000000  
1 1 1 7  0  2  o 358.7000 4.195000  358.7000 4.195000  358.7000 4.195000  0.000000       0.000000  
1 1 1 7  0  3  o 46.37000 0.6427000 46.37000 0.6427000 46.37000 0.6427000 -0.000000      0.000000  
1 1 1 7  0  4  o 526.5000 6.156000  526.5000 6.156000  526.5000 6.156000  0.000000       0.000000  
1 1 1 7  0  5  o 197.9000 2.323000  197.9000 2.323000  197.9000 2.323000  -0.000000      0.000000  
1 1 1 7  0  7  o 334.0000 5.531000  334.0000 5.531000  334.0000 5.531000  -0.000000      0.000000  
1 1 1 7  0  8  o 50.63000 0.9818000 50.63000 0.9818000 50.63000 0.9818000 -0.000000      0.000000  
1 1 1 7  0  9  o 137.6000 2.300000  137.6000 2.300000  137.6000 2.300000  0.000000       0.000000  
1 1 1 7  0  10 o 169.8000 2.312000  169.8000 2.312000  169.8000 2.312000  -0.000000      0.000000  
1 1 1 7  0  11 o 360.5000 4.219000  360.5000 4.219000  360.5000 4.219000  0.000000       0.000000  
1 1 1 7  0  12 o 62.50000 0.9470000 62.50000 0.9470000 62.50000 0.9470000 -0.000000      0.000000  
1 1 1 7  0  13 o 195.5000 3.255000  195.5000 3.255000  195.5000 3.255000  0.000000       0.000000  
1 1 1 7  0  14 o 342.1000 5.673000  342.1000 5.673000  342.1000 5.673000  0.000000       0.000000  
1 1 1 7  0  15 o 101.0000 1.412000  101.0000 1.412000  101.0000 1.412000  -0.000000      0.000000  
1 1 1 7  0  16 o 240.7000 3.263000  240.7000 3.263000  240.7000 3.263000  -0.000000      0.000000  
1 1 1 7  0  17 o 267.1000 3.131000  267.1000 3.131000  267.1000 3.131000  -0.000000      0.000000  
1 1 1 7  0  18 o 161.1000 2.195000  161.1000 2.195000  161.1000 2.195000  0.000000       0.000000  
1 1 1 7  0  19 o 118.8000 1.415000  118.8000 1.415000  118.8000 1.415000  -0.000000      0.000000  
1 1 1 7  0  20 o 96.31000 1.343000  96.31000 1.343000  96.31000 1.343000  -0.000000      0.000000  
1 1 1 7  0  21 o 77.43000 1.111000  77.43000 1.111000  77.43000 1.111000  0.000000       0.000000  
1 1 1 7  0  22 o 72.44000 1.286000  72.44000 1.286000  72.44000 1.286000  0.000000       0.000000  
1 1 1 7  0  23 o 296.6000 3.476000  296.6000 3.476000  296.6000 3.476000  0.000000       0.000000  
1 1 1 7  0  24 o 264.0000 3.095000  264.0000 3.095000  264.0000 3.095000  -0.000000      0.000000  
1 1 1 7  0  25 o 94.39000 1.140000  94.39000 1.140000  94.39000 1.140000  -0.000000      0.000000  
1 1 1 7  0  26 o 30.03000 0.8052000 30.03000 0.8052000 30.03000 0.8052000 0.000000       0.000000  
1 1 1 7  0  27 o 95.36000 1.153000  95.36000 1.153000  95.36000 1.153000  -0.000000      0.000000  
1 1 1 7  0  28 o 18.92000 1.120000  18.92000 1.120000  18.92000 1.120000  -0.000000      0.000000  
1 1 1 7  0  29 o 34.68000 0.9770000 34.68000 0.9770000 34.68000 0.9770000 0.000000       0.000000  
1 1 1 7  0  30 o 46.49000 0.8340000 46.49000 0.8340000 46.49000 0.8340000 0.000000       0.000000  
1 1 1 7  0  31 f 138.9000 1.653000  138.9000 1.653000  138.9000 1.653000  -0.000000      0.000000  
1 1 1 7  0  32 f 132.1000 1.818000  132.1000 1.818000  132.1000 1.818000  -0.000000      0.000000  
1 1 1 7  0  33 o 10.18000 2.168000  10.18000 2.168000  10.18000 2.168000  -0.000000      0.000000  
1 1 1 7  0  34 o 89.25000 1.549000  89.25000 1.549000  89.25000 1.549000  0.000000       0.000000  
1 1 1 7  0  35 f 4.776000 2.885000  4.776000 2.885000  4.776000 2.885000  -0.000000      0.000000  
1 1 1 7  0  36 o 61.57000 0.8385000 61.57000 0.8385000 61.57000 0.8385000 -0.000000      0.000000  
1 1 1 7  0  37 o 5.891000 3.437000  5.891000 3.437000  5.891000 3.437000  0.000000       0.000000  
1 1 1 7  0  38 o 75.58000 1.384000  75.58000 1.384000  75.58000 1.384000  -0.000000      0.000000  
1 1 1 7  0  39 o 117.6000 1.411000  117.6000 1.411000  117.6000 1.411000  -0.000000      0.000000  
1 1 1 7  0  40 o 13.83000 1.373000  13.83000 1.373000  13.83000 1.373000  -0.000000      0.000000  
1 1 1 7  0  41 o 49.02000 0.8702000 49.02000 0.8702000 49.02000 0.8702000 0.000000       0.000000  
1 1 1 7  0  42 o 32.35000 0.7398000 32.35000 0.7398000 32.35000 0.7398000 0.000000       0.000000  
1 1 1 7  0  43 o 7.673000 2.623000  7.673000 2.623000  7.673000 2.623000  0.000000       0.000000  
1 1 1 7  0  44 o 14.12000 1.361000  14.12000 1.361000  14.12000 1.361000  -0.000000      0.000000  
1 1 1 7  0  45 o 42.85000 0.7301000 42.85000 0.7301000 42.85000 0.7301000 0.000000       0.000000  
1 1 1 7  0  46 o 8.583000 2.478000  8.583000 2.478000  8.583000 2.478000  0.000000       0.000000  
1 1 1 7  0  47 o 22.01000 0.9453000 22.01000 0.9453000 22.01000 0.9453000 -0.000000      0.000000  
1 1 1 7  0  48 o 38.07000 0.7451000 38.07000 0.7451000 38.07000 0.7451000 0.000000       0.000000  
1 1 1 7  0  49 o 6.422000 2.835000  6.422000 2.835000  6.422000 2.835000  0.000000       0.000000  
1 1 1 7  0  50 o 20.70000 1.028000  20.70000 1.028000  20.70000 1.028000  0.000000       0.000000  
1 1 1 7  0  51 o 5.197000 3.046000  5.197000 3.046000  5.197000 3.046000  -0.000000      0.000000  
1 1 1 7  0  52 o 47.67000 0.7866000 47.67000 0.7866000 47.67000 0.7866000 0.000000       0.000000  
1 1 1 7  0  53 o 45.59000 1.153000  45.59000 1.153000  45.59000 1.153000  0.000000       0.000000  
1 1 1 7  0  54 o 17.84000 1.526000  17.84000 1.526000  17.84000 1.526000  0.000000       0.000000  
1 1 1 7  0  55 o 3.121000 2.130000  3.121000 2.130000  3.121000 2.130000  0.000000       0.000000  
1 1 1 7  0  56 o 23.99000 0.9944000 23.99000 0.9944000 23.99000 0.9944000 -0.000000      0.000000  
1 1 1 7  0  57 o 25.88000 0.9649000 25.88000 0.9649000 25.88000 0.9649000 -0.000000      0.000000  
1 1 1 7  0  58 o 15.24000 1.578000  15.24000 1.578000  15.24000 1.578000  -0.000000      0.000000  
1 1 1 7  0  59 o 3.496000 2.322000  3.496000 2.322000  3.496000 2.322000  -0.000000      0.000000  
1 1 1 7  0  60 o 9.495000 2.747000  9.495000 2.747000  9.495000 2.747000  0.000000       0.000000  
1 1 1 7  0  61 o 3.697000 2.426000  3.697000 2.426000  3.697000 2.426000  0.000000       0.000000  
1 1 1 7  0  62 o 3.368000 2.351000  3.368000 2.351000  3.368000 2.351000  0.000000       0.000000  
1 1 1 7  0  63 o 13.31000 2.485000  13.31000 2.485000  13.31000 2.485000  0.000000       0.000000  
1 1 1 7  1  0  o 271.2000 3.174000  271.2000 3.174000  271.2000 3.174000  -0.000000      0.000000  
1 1 1 7  1  1  o 273.3000 2.261000  273.5000 3.200000  273.1000 3.196000  0.3893000      4.523000  
1 1 1 7  1  2  o 185.8000 1.542000  183.8000 2.157000  187.8000 2.203000  -4.016000      3.083000  
1 1 1 7  1  3  o 271.6000 2.248000  269.8000 3.157000  273.4000 3.200000  -3.563000      4.496000  
1 1 1 7  1  4  f 314.2000 2.599000  311.7000 3.647000  316.8000 3.705000  -5.085000      5.199000  
1 1 1 7  1  5  o 171.2000 1.738000  170.3000 2.829000  172.1000 2.021000  -1.785000      3.476000  
1 1 1 7  1  6  o 199.9000 2.030000  199.9000 3.316000  199.9000 2.344000  -0.2060000E-02 4.060000  
1 1 1 7  1  7  o 152.7000 1.798000  152.6000 2.541000  152.7000 2.544000  -0.8406000E-01 3.596000  
1 1 1 7  1  8  f 264.3000 3.095000  263.1000 4.358000  265.4000 4.396000  -2.320000      6.190000  
1 1 1 7  1  9  o 148.2000 1.599000  147.4000 2.013000  149.1000 2.485000  -1.720000      3.198000  
1 1 1 7  1  10 o 210.0000 2.136000  209.1000 2.452000  210.9000 3.497000  -1.801000      4.271000  
1 1 1 7  1  11 o 188.7000 1.910000  191.6000 2.249000  185.9000 3.088000  5.667000       3.820000  
1 1 1 7  1  12 o 74.92000 1.080000  74.92000 1.080000  ?        ?         ?              ?         
1 1 1 7  1  13 o 371.3000 3.973000  369.8000 5.000000  372.9000 6.177000  -3.088000      7.947000  
1 1 1 7  1  14 o 198.1000 2.129000  198.9000 3.308000  197.4000 2.680000  1.591000       4.258000  
1 1 1 7  1  15 o 109.4000 1.129000  107.3000 1.821000  111.5000 1.334000  -4.240000      2.257000  
1 1 1 7  1  16 o 357.9000 3.200000  358.7000 4.200000  357.0000 4.829000  1.708000       6.400000  
1 1 1 7  1  17 o 302.4000 2.506000  306.8000 3.593000  298.0000 3.493000  8.809000       5.011000  
1 1 1 7  1  18 o 86.77000 0.7479000 86.88000 1.060000  86.67000 1.056000  0.2166000      1.496000  
1 1 1 7  1  19 o 52.96000 0.5560000 53.96000 0.8475000 51.97000 0.7200000 1.985000       1.112000  
1 1 1 7  1  20 o 120.1000 1.010000  120.5000 1.434000  119.7000 1.424000  0.7601000      2.021000  
1 1 1 7  1  21 o 108.0000 0.9144000 108.6000 1.299000  107.5000 1.287000  1.064000       1.829000  
1 1 1 7  1  22 o 261.0000 2.165000  261.2000 3.063000  260.8000 3.060000  0.3874000      4.329000  
1 1 1 7  1  23 o 48.56000 0.7052000 44.95000 0.9618000 52.17000 1.032000  -7.221000      1.410000  
1 1 1 7  1  24 f 148.9000 1.244000  148.5000 1.754000  149.4000 1.764000  -0.8757000     2.488000  
1 1 1 7  1  25 o 246.6000 2.047000  246.8000 2.898000  246.5000 2.893000  0.3353000      4.095000  
1 1 1 7  1  26 f 159.5000 1.330000  158.1000 1.866000  160.8000 1.896000  -2.652000      2.660000  
1 1 1 7  1  27 o 150.7000 1.546000  150.3000 1.777000  151.1000 2.531000  -0.8351000     3.092000  
1 1 1 7  1  28 o 109.8000 1.004000  109.0000 1.510000  110.6000 1.325000  -1.617000      2.009000  
1 1 1 7  1  29 f 43.91000 0.5343000 44.29000 0.8141000 43.53000 0.6921000 0.7655000      1.069000  
1 1 1 7  1  30 o 139.0000 1.167000  138.5000 1.646000  139.5000 1.655000  -0.9793000     2.334000  
1 1 1 7  1  31 o 82.41000 0.8965000 82.20000 1.463000  82.63000 1.036000  -0.4243000     1.793000  
1 1 1 7  1  32 o 75.62000 0.8358000 73.85000 0.9461000 77.39000 1.378000  -3.540000      1.672000  
1 1 1 7  1  33 o 79.04000 0.7611000 79.33000 1.158000  78.75000 0.9886000 0.5797000      1.522000  
1 1 1 7  1  34 o 59.29000 0.8129000 ?        ?         59.29000 0.8129000 ?              ?         
1 1 1 7  1  35 o 68.73000 0.6895000 68.75000 0.9016000 68.72000 1.043000  0.2731000E-01  1.379000  
1 1 1 7  1  36 o 71.02000 1.044000  71.31000 1.082000  70.74000 1.786000  0.5713000      2.088000  
1 1 1 7  1  37 o 80.65000 0.8406000 81.05000 1.199000  80.25000 1.178000  0.7966000      1.681000  
1 1 1 7  1  38 o 71.89000 0.7622000 70.85000 1.062000  72.92000 1.094000  -2.077000      1.524000  
1 1 1 7  1  39 o 24.81000 0.8012000 23.94000 0.9970000 25.69000 1.254000  -1.746000      1.602000  
1 1 1 7  1  40 o 46.92000 0.5171000 47.17000 0.7330000 46.67000 0.7296000 0.4947000      1.034000  
1 1 1 7  1  41 o 38.75000 0.5046000 38.67000 0.7157000 38.83000 0.7115000 -0.1551000     1.009000  
1 1 1 7  1  42 o 66.48000 0.6201000 66.59000 0.8785000 66.38000 0.8753000 0.2069000      1.240000  
1 1 1 7  1  43 o 51.48000 0.5829000 50.78000 0.8823000 52.18000 0.7621000 -1.402000      1.166000  
1 1 1 7  1  44 o 36.17000 0.5111000 36.19000 0.7267000 36.15000 0.7190000 0.3655000E-01  1.022000  
1 1 1 7  1  45 o 28.54000 0.5530000 28.50000 0.7881000 28.58000 0.7761000 -0.8589000E-01 1.106000  
1 1 1 7  1  46 o 30.96000 0.5360000 30.42000 0.7727000 31.49000 0.7431000 -1.069000      1.072000  
1 1 1 7  1  47 o 43.10000 0.5222000 43.12000 0.7423000 43.08000 0.7347000 0.3861000E-01  1.044000  
1 1 1 7  1  48 o 25.79000 0.6072000 25.78000 0.8681000 25.80000 0.8493000 -0.1412000E-01 1.214000  
1 1 1 7  1  49 o 21.63000 0.6851000 21.38000 0.9874000 21.87000 0.9500000 -0.4948000     1.370000  
1 1 1 7  1  50 o 21.46000 0.8469000 20.93000 1.382000  21.99000 0.9794000 -1.053000      1.694000  
1 1 1 7  1  51 o 7.320000 1.731000  7.818000 2.474000  6.823000 2.423000  0.9956000      3.463000  
1 1 1 7  1  52 o 16.78000 1.411000  17.54000 1.436000  16.03000 2.430000  1.516000       2.822000  
1 1 1 7  1  53 o 23.70000 0.7743000 23.43000 1.206000  23.98000 0.9719000 -0.5473000     1.549000  
1 1 1 7  1  54 o 42.30000 0.6523000 42.11000 0.9093000 42.48000 0.9356000 -0.3725000     1.305000  
1 1 1 7  1  55 o 21.03000 0.7806000 21.45000 1.085000  20.60000 1.123000  0.8541000      1.561000  
1 1 1 7  1  56 o 22.91000 0.7205000 23.10000 1.016000  22.72000 1.022000  0.3719000      1.441000  
1 1 1 7  1  57 o 31.00000 0.6117000 31.17000 0.8602000 30.83000 0.8700000 0.3355000      1.223000  
1 1 1 7  1  58 o 6.370000 1.655000  4.683000 2.141000  8.057000 2.526000  -3.374000      3.311000  
1 1 1 7  1  59 o 47.41000 0.5837000 47.49000 0.8228000 47.33000 0.8280000 0.1572000      1.167000  
1 1 1 7  1  60 o 14.62000 1.143000  15.60000 1.496000  13.65000 1.728000  1.951000       2.285000  
1 1 1 7  1  61 o 8.299000 1.946000  9.787000 2.933000  6.811000 2.557000  2.977000       3.891000  
1 1 1 7  1  62 o 17.25000 1.146000  17.95000 1.764000  16.56000 1.464000  1.395000       2.292000  
1 1 1 7  1  63 o 9.013000 2.380000  9.581000 3.459000  8.445000 3.270000  1.136000       4.760000  
1 1 1 7  1  64 o 21.79000 2.212000  21.79000 2.212000  ?        ?         ?              ?         
1 1 1 7  2  0  o 12.93000 1.038000  12.93000 1.038000  12.93000 1.038000  -0.000000      0.000000  
1 1 1 7  2  1  o 311.7000 2.578000  311.5000 3.644000  311.9000 3.649000  -0.4336000     5.157000  
1 1 1 7  2  2  o 68.22000 0.5971000 68.72000 0.8497000 67.72000 0.8391000 1.000000       1.194000  
1 1 1 7  2  3  o 230.8000 1.911000  229.5000 2.688000  232.1000 2.718000  -2.560000      3.823000  
1 1 1 7  2  4  o 143.5000 1.460000  142.3000 2.371000  144.7000 1.706000  -2.421000      2.921000  
1 1 1 7  2  5  o 203.9000 2.068000  203.2000 3.370000  204.7000 2.399000  -1.503000      4.137000  
1 1 1 7  2  6  o 505.7000 5.111000  499.9000 8.285000  511.6000 5.989000  -11.68000      10.22000  
1 1 1 7  2  7  o 209.6000 2.246000  210.6000 3.493000  208.6000 2.824000  2.087000       4.491000  
1 1 1 7  2  9  o 473.3000 4.809000  470.6000 5.505000  476.0000 7.887000  -5.366000      9.618000  
1 1 1 7  2  10 o 147.4000 1.495000  152.2000 1.794000  142.7000 2.391000  9.471000       2.989000  
1 1 1 7  2  11 o 170.2000 2.005000  170.2000 2.005000  ?        ?         ?              ?         
1 1 1 7  2  12 o 152.0000 1.991000  153.9000 1.816000  150.1000 3.543000  3.830000       3.982000  
1 1 1 7  2  13 o 150.0000 1.613000  152.4000 2.080000  147.5000 2.465000  4.917000       3.225000  
1 1 1 7  2  14 o 399.6000 3.569000  397.2000 5.369000  402.0000 4.703000  -4.795000      7.137000  
1 1 1 7  2  15 o 234.4000 2.244000  235.0000 3.181000  233.8000 3.166000  1.190000       4.488000  
1 1 1 7  2  16 o 347.8000 3.325000  346.2000 4.679000  349.4000 4.724000  -3.202000      6.649000  
1 1 1 7  2  17 o 379.2000 3.395000  377.9000 4.424000  380.5000 5.150000  -2.643000      6.789000  
1 1 1 7  2  18 o 75.31000 0.7687000 75.48000 1.091000  75.13000 1.083000  0.3537000      1.537000  
1 1 1 7  2  19 o 120.3000 1.012000  119.0000 1.418000  121.5000 1.444000  -2.523000      2.024000  
1 1 1 7  2  20 o 119.6000 1.007000  119.2000 1.419000  120.1000 1.429000  -0.8987000     2.014000  
1 1 1 7  2  21 f 168.2000 1.402000  169.0000 1.993000  167.4000 1.971000  1.618000       2.803000  
1 1 1 7  2  22 o 173.2000 1.441000  170.9000 2.012000  175.5000 2.064000  -4.522000      2.883000  
1 1 1 7  2  23 o 282.3000 2.343000  282.2000 3.314000  282.3000 3.313000  -0.4504000E-01 4.686000  
1 1 1 7  2  24 o 41.10000 0.6595000 42.54000 0.9438000 39.67000 0.9215000 2.867000       1.319000  
1 1 1 7  2  25 o 68.15000 0.7459000 68.89000 0.8727000 67.40000 1.210000  1.489000       1.492000  
1 1 1 7  2  26 o 97.56000 0.8975000 97.15000 1.352000  97.97000 1.181000  -0.8216000     1.795000  
1 1 1 7  2  27 o 150.1000 1.255000  148.8000 1.759000  151.5000 1.789000  -2.644000      2.509000  
1 1 1 7  2  28 o 178.8000 1.489000  176.8000 2.082000  180.9000 2.129000  -4.090000      2.978000  
1 1 1 7  2  29 o 79.95000 0.7010000 79.57000 0.9884000 80.33000 0.9943000 -0.7647000     1.402000  
1 1 1 7  2  30 o 44.34000 0.5420000 43.42000 0.8039000 45.27000 0.7271000 -1.845000      1.084000  
1 1 1 7  2  31 o 79.40000 0.7047000 78.45000 0.9876000 80.35000 1.005000  -1.899000      1.409000  
1 1 1 7  2  32 o 119.5000 1.092000  118.9000 1.648000  120.0000 1.434000  -1.087000      2.185000  
1 1 1 7  2  33 o 97.63000 1.336000  97.66000 2.394000  97.60000 1.186000  0.5909000E-01  2.672000  
1 1 1 7  2  34 o 93.98000 0.8802000 92.28000 1.136000  95.69000 1.345000  -3.411000      1.760000  
1 1 1 7  2  35 f 38.22000 0.7249000 41.73000 0.9929000 34.71000 1.056000  7.024000       1.450000  
1 1 1 7  2  36 o 77.03000 0.9038000 77.04000 1.144000  77.02000 1.400000  0.1545000E-01  1.808000  
1 1 1 7  2  37 o 33.18000 0.8110000 31.04000 1.191000  35.33000 1.101000  -4.290000      1.622000  
1 1 1 7  2  38 o 52.51000 0.5524000 53.30000 0.7895000 51.71000 0.7728000 1.594000       1.105000  
1 1 1 7  2  39 o 65.54000 0.7075000 66.98000 1.011000  64.11000 0.9897000 2.875000       1.415000  
1 1 1 7  2  40 o 6.408000 1.670000  5.571000 2.295000  7.245000 2.426000  -1.675000      3.340000  
1 1 1 7  2  41 o 31.85000 0.5123000 32.44000 0.7275000 31.26000 0.7215000 1.179000       1.025000  
1 1 1 7  2  42 o 9.937000 1.324000  10.06000 1.872000  9.813000 1.872000  0.2488000      2.647000  
1 1 1 7  2  43 o 68.23000 0.6302000 68.73000 0.8974000 67.73000 0.8850000 0.9946000      1.260000  
1 1 1 7  2  44 o 17.20000 0.8575000 17.17000 1.329000  17.22000 1.084000  -0.4567000E-01 1.715000  
1 1 1 7  2  45 o 23.16000 0.6270000 23.05000 0.9184000 23.28000 0.8539000 -0.2281000     1.254000  
1 1 1 7  2  46 o 8.187000 1.522000  9.416000 2.043000  6.959000 2.256000  2.457000       3.043000  
1 1 1 7  2  47 o 26.33000 0.5851000 26.53000 0.8408000 26.13000 0.8140000 0.3988000      1.170000  
1 1 1 7  2  48 o 28.98000 0.5709000 29.39000 0.8087000 28.57000 0.8062000 0.8149000      1.142000  
1 1 1 7  2  49 o 15.77000 1.053000  15.90000 1.690000  15.65000 1.258000  0.2539000      2.107000  
1 1 1 7  2  50 o 19.28000 0.8060000 19.52000 1.188000  19.04000 1.089000  0.4823000      1.612000  
1 1 1 7  2  51 o 11.21000 1.576000  10.14000 2.451000  12.27000 1.983000  -2.132000      3.153000  
1 1 1 7  2  52 o 6.207000 1.845000  5.102000 2.285000  7.312000 2.897000  -2.210000      3.690000  
1 1 1 7  2  53 o 35.65000 0.6669000 35.82000 0.8069000 35.48000 1.062000  0.3374000      1.334000  
1 1 1 7  2  54 o 17.55000 0.9057000 18.41000 1.242000  16.68000 1.319000  1.723000       1.811000  
1 1 1 7  2  55 o 13.82000 1.368000  15.10000 1.696000  12.54000 2.147000  2.558000       2.736000  
1 1 1 7  2  56 o 24.92000 0.6845000 25.80000 0.9409000 24.04000 0.9943000 1.764000       1.369000  
1 1 1 7  2  57 o 4.405000 1.424000  3.637000 1.774000  5.173000 2.229000  -1.536000      2.849000  
1 1 1 7  2  58 o 23.88000 0.7366000 23.28000 1.072000  24.49000 1.010000  -1.211000      1.473000  
1 1 1 7  2  59 o 8.065000 1.790000  8.057000 2.539000  8.073000 2.524000  -0.1544000E-01 3.580000  
1 1 1 7  2  60 o 12.97000 1.506000  11.40000 2.547000  14.53000 1.609000  -3.134000      3.013000  
1 1 1 7  2  61 o 25.06000 0.8543000 24.32000 1.397000  25.80000 0.9839000 -1.475000      1.709000  
1 1 1 7  2  62 o 14.04000 1.940000  11.38000 3.478000  16.69000 1.720000  -5.312000      3.880000  
1 1 1 7  2  63 o 18.88000 1.741000  19.95000 2.388000  17.82000 2.534000  2.135000       3.482000  
1 1 1 7  3  0  o 577.1000 6.749000  577.1000 6.749000  577.1000 6.749000  0.000000       0.000000  
1 1 1 7  3  1  o 550.6000 4.555000  545.0000 6.377000  556.1000 6.506000  -11.03000      9.110000  
1 1 1 7  3  2  f 363.5000 3.008000  362.8000 4.247000  364.2000 4.260000  -1.313000      6.016000  
1 1 1 7  3  3  o 531.0000 5.390000  532.1000 8.818000  529.9000 6.200000  2.229000       10.78000  
1 1 1 7  3  4  o 273.9000 2.767000  271.1000 4.489000  276.7000 3.237000  -5.627000      5.534000  
1 1 1 7  3  5  o 250.3000 2.532000  248.4000 4.115000  252.1000 2.951000  -3.650000      5.064000  
1 1 1 7  3  6  o 203.0000 2.062000  203.0000 3.368000  202.9000 2.381000  0.1782000      4.124000  
1 1 1 7  3  7  o 316.8000 3.212000  316.5000 5.242000  317.1000 3.712000  -0.5463000     6.424000  
1 1 1 7  3  8  o 418.2000 3.741000  414.5000 4.848000  421.8000 5.700000  -7.225000      7.483000  
1 1 1 7  3  9  o 192.2000 1.937000  198.9000 2.335000  185.4000 3.090000  13.51000       3.873000  
1 1 1 7  3  10 o 153.1000 1.804000  153.1000 1.804000  ?        ?         ?              ?         
1 1 1 7  3  11 o 228.5000 2.679000  228.5000 2.679000  ?        ?         ?              ?         
1 1 1 7  3  12 o 358.5000 4.198000  358.5000 4.198000  ?        ?         ?              ?         
1 1 1 7  3  13 o 383.8000 3.431000  385.3000 4.511000  382.4000 5.172000  2.846000       6.863000  
1 1 1 7  3  14 o 372.4000 3.177000  375.8000 3.935000  369.1000 4.989000  6.637000       6.354000  
1 1 1 7  3  15 o 376.3000 3.363000  377.2000 4.415000  375.3000 5.074000  1.937000       6.726000  
1 1 1 7  3  16 o 151.7000 1.630000  148.7000 2.486000  154.8000 2.108000  -6.098000      3.260000  
1 1 1 7  3  17 o 77.70000 0.7848000 77.50000 1.108000  77.90000 1.111000  -0.4062000     1.570000  
1 1 1 7  3  18 o 85.95000 0.8019000 84.63000 1.034000  87.28000 1.226000  -2.647000      1.604000  
1 1 1 7  3  19 o 243.4000 2.019000  242.4000 2.843000  244.5000 2.867000  -2.077000      4.038000  
1 1 1 7  3  20 o 184.6000 1.533000  183.3000 2.154000  185.8000 2.183000  -2.506000      3.066000  
1 1 1 7  3  21 o 141.7000 1.439000  137.5000 2.304000  145.8000 1.724000  -8.256000      2.877000  
1 1 1 7  3  22 o 166.5000 1.701000  166.1000 1.956000  167.0000 2.784000  -0.8871000     3.403000  
1 1 1 7  3  23 o 60.02000 0.7847000 63.96000 1.159000  56.07000 1.058000  7.892000       1.569000  
1 1 1 7  3  24 o 26.57000 0.6413000 27.92000 0.9775000 25.22000 0.8302000 2.695000       1.283000  
1 1 1 7  3  25 o 89.98000 0.7725000 90.66000 1.101000  89.31000 1.084000  1.354000       1.545000  
1 1 1 7  3  26 o 68.36000 0.6123000 67.78000 0.8624000 68.93000 0.8696000 -1.147000      1.225000  
1 1 1 7  3  27 o 44.76000 0.6206000 45.08000 0.9479000 44.43000 0.8012000 0.6495000      1.241000  
1 1 1 7  3  28 o 136.3000 1.144000  135.3000 1.605000  137.4000 1.630000  -2.182000      2.287000  
1 1 1 7  3  29 o 59.68000 0.5639000 58.87000 0.7915000 60.48000 0.8033000 -1.609000      1.128000  
1 1 1 7  3  30 o 56.74000 0.7892000 55.66000 1.097000  57.83000 1.134000  -2.172000      1.578000  
1 1 1 7  3  31 o 20.49000 0.9537000 20.49000 1.495000  20.50000 1.184000  -0.3548000E-02 1.907000  
1 1 1 7  3  32 o 106.4000 1.107000  105.7000 1.799000  107.2000 1.291000  -1.445000      2.215000  
1 1 1 7  3  33 o 146.9000 1.231000  145.2000 1.723000  148.5000 1.759000  -3.348000      2.462000  
1 1 1 7  3  34 o 140.7000 1.364000  139.0000 1.910000  142.3000 1.949000  -3.383000      2.729000  
1 1 1 7  3  35 o 147.7000 1.757000  146.7000 2.471000  148.7000 2.498000  -1.995000      3.514000  
1 1 1 7  3  36 o 46.52000 0.5746000 46.51000 0.7654000 46.53000 0.8572000 -0.2315000E-01 1.149000  
1 1 1 7  3  37 o 38.63000 0.7471000 36.44000 0.8717000 40.81000 1.214000  -4.366000      1.494000  
1 1 1 7  3  38 f 65.54000 0.7509000 65.14000 0.8681000 65.94000 1.225000  -0.7985000     1.502000  
1 1 1 7  3  39 o 24.57000 0.5851000 24.63000 0.8311000 24.52000 0.8237000 0.1082000      1.170000  
1 1 1 7  3  40 o 65.10000 0.7035000 63.81000 0.9744000 66.40000 1.015000  -2.596000      1.407000  
1 1 1 7  3  41 o 19.86000 0.7482000 19.32000 1.023000  20.40000 1.092000  -1.076000      1.496000  
1 1 1 7  3  42 o 60.66000 0.5822000 60.76000 0.8280000 60.55000 0.8187000 0.2058000      1.164000  
1 1 1 7  3  43 o 17.17000 0.7762000 17.27000 1.118000  17.07000 1.078000  0.1998000      1.552000  
1 1 1 7  3  44 o 84.26000 0.7433000 84.69000 1.058000  83.82000 1.045000  0.8734000      1.487000  
1 1 1 7  3  45 o 48.80000 0.5304000 49.51000 0.7585000 48.10000 0.7416000 1.408000       1.061000  
1 1 1 7  3  46 o 37.72000 0.5634000 37.20000 0.8683000 38.24000 0.7181000 -1.038000      1.127000  
1 1 1 7  3  47 o 22.80000 0.6490000 23.38000 0.9252000 22.22000 0.9105000 1.168000       1.298000  
1 1 1 7  3  48 o 58.99000 0.6462000 57.96000 0.9903000 60.01000 0.8306000 -2.044000      1.292000  
1 1 1 7  3  49 o 10.21000 1.621000  10.14000 2.599000  10.28000 1.939000  -0.1331000     3.243000  
1 1 1 7  3  50 o 17.17000 0.9250000 16.22000 1.304000  18.13000 1.312000  -1.915000      1.850000  
1 1 1 7  3  51 o 38.24000 0.6358000 38.73000 0.9171000 37.75000 0.8809000 0.9855000      1.272000  
1 1 1 7  3  52 o 35.50000 0.6154000 36.23000 0.9533000 34.77000 0.7784000 1.455000       1.231000  
1 1 1 7  3  53 o 55.80000 0.6446000 55.91000 0.8342000 55.69000 0.9829000 0.2255000      1.289000  
1 1 1 7  3  54 o 14.59000 1.249000  14.71000 1.530000  14.46000 1.975000  0.2477000      2.498000  
1 1 1 7  3  55 o 34.62000 0.5793000 34.53000 0.8278000 34.70000 0.8106000 -0.1625000     1.159000  
1 1 1 7  3  56 o 15.39000 1.208000  14.89000 1.766000  15.88000 1.649000  -0.9906000     2.416000  
1 1 1 7  3  57 o 16.53000 0.9754000 17.19000 1.328000  15.86000 1.429000  1.334000       1.951000  
1 1 1 7  3  58 o 5.156000 1.584000  5.582000 2.341000  4.729000 2.133000  0.8528000      3.167000  
1 1 1 7  3  59 o 10.11000 1.583000  11.61000 2.059000  8.610000 2.404000  3.005000       3.165000  
1 1 1 7  3  60 f 21.45000 0.9454000 22.35000 1.510000  20.55000 1.139000  1.800000       1.891000  
1 1 1 7  3  61 o 28.70000 0.8330000 29.06000 1.246000  28.34000 1.106000  0.7176000      1.666000  
1 1 1 7  3  62 o 15.57000 1.940000  13.02000 3.524000  18.12000 1.623000  -5.103000      3.880000  
1 1 1 7  3  63 o 14.92000 1.898000  16.31000 2.834000  13.52000 2.525000  2.791000       3.796000  
1 1 1 7  4  0  o 80.79000 0.9850000 80.79000 0.9850000 80.79000 0.9850000 0.000000       0.000000  
1 1 1 7  4  1  o 440.8000 3.940000  441.2000 5.963000  440.4000 5.151000  0.8166000      7.880000  
1 1 1 7  4  2  o 43.03000 0.5521000 42.33000 0.8980000 43.73000 0.6426000 -1.401000      1.104000  
1 1 1 7  4  3  o 188.0000 1.912000  188.4000 3.128000  187.7000 2.202000  0.6929000      3.825000  
1 1 1 7  4  4  o 291.9000 2.954000  290.1000 4.804000  293.6000 3.440000  -3.492000      5.909000  
1 1 1 7  4  5  o 123.4000 1.267000  123.8000 2.074000  123.0000 1.456000  0.8033000      2.534000  
1 1 1 7  4  6  o 156.3000 1.403000  154.3000 2.098000  158.3000 1.862000  -3.946000      2.805000  
1 1 1 7  4  7  o 156.6000 1.305000  154.8000 1.825000  158.5000 1.867000  -3.643000      2.611000  
1 1 1 7  4  8  o 202.3000 2.056000  202.6000 2.377000  202.0000 3.355000  0.6127000      4.111000  
1 1 1 7  4  9  o 309.0000 4.064000  307.2000 3.595000  310.7000 7.291000  -3.575000      8.129000  
1 1 1 7  4  10 o 517.2000 6.766000  523.1000 6.124000  511.2000 12.07000  11.88000       13.53000  
1 1 1 7  4  11 f 281.7000 3.301000  281.7000 3.301000  ?        ?         ?              ?         
1 1 1 7  4  12 o 340.1000 3.461000  337.2000 3.947000  343.0000 5.687000  -5.863000      6.922000  
1 1 1 7  4  13 o 331.2000 4.253000  331.8000 3.476000  330.5000 7.764000  1.306000       8.507000  
1 1 1 7  4  14 o 145.1000 1.431000  146.2000 1.544000  144.1000 2.409000  2.126000       2.862000  
1 1 1 7  4  15 o 72.39000 0.6955000 71.79000 0.9072000 72.98000 1.054000  -1.184000      1.391000  
1 1 1 7  4  16 o 39.24000 0.6046000 42.02000 0.7903000 36.46000 0.9151000 5.568000       1.209000  
1 1 1 7  4  17 o 159.1000 1.531000  159.9000 2.174000  158.4000 2.157000  1.446000       3.062000  
1 1 1 7  4  18 o 225.3000 2.158000  220.8000 2.990000  229.8000 3.113000  -8.961000      4.316000  
1 1 1 7  4  19 o 123.3000 1.120000  122.9000 1.460000  123.7000 1.698000  -0.8252000     2.240000  
1 1 1 7  4  20 o 42.83000 0.5693000 43.11000 0.6574000 42.55000 0.9296000 0.5647000      1.139000  
1 1 1 7  4  21 o 194.4000 1.745000  194.3000 2.637000  194.6000 2.286000  -0.2974000     3.490000  
1 1 1 7  4  22 o 86.27000 0.7432000 85.02000 1.040000  87.52000 1.062000  -2.509000      1.486000  
1 1 1 7  4  23 o 200.0000 1.663000  200.0000 2.353000  199.9000 2.351000  0.6752000E-01  3.326000  
1 1 1 7  4  24 o 71.76000 0.6348000 71.90000 0.9016000 71.61000 0.8939000 0.2960000      1.270000  
1 1 1 7  4  25 o 142.6000 1.193000  142.9000 1.694000  142.2000 1.682000  0.7495000      2.387000  
1 1 1 7  4  26 o 100.6000 0.8551000 100.8000 1.213000  100.4000 1.206000  0.4029000      1.710000  
1 1 1 7  4  27 o 138.7000 1.162000  136.7000 1.620000  140.8000 1.665000  -4.065000      2.323000  
1 1 1 7  4  28 o 71.45000 0.6378000 70.74000 0.8972000 72.16000 0.9068000 -1.427000      1.276000  
1 1 1 7  4  29 o 52.26000 0.6143000 51.84000 0.8666000 52.67000 0.8708000 -0.8304000     1.229000  
1 1 1 7  4  30 o 87.04000 0.9901000 90.05000 1.575000  84.04000 1.201000  6.012000       1.980000  
1 1 1 7  4  31 o 72.08000 0.7949000 72.67000 1.301000  71.50000 0.9140000 1.166000       1.590000  
1 1 1 7  4  32 o 45.24000 0.5603000 44.37000 0.8555000 46.11000 0.7237000 -1.746000      1.121000  
1 1 1 7  4  33 o 76.96000 1.126000  76.96000 1.126000  ?        ?         ?              ?         
1 1 1 7  4  34 o 82.69000 0.8402000 81.99000 1.187000  83.38000 1.189000  -1.386000      1.680000  
1 1 1 7  4  35 o 84.53000 0.7425000 83.64000 1.042000  85.41000 1.058000  -1.768000      1.485000  
1 1 1 7  4  36 o 117.8000 1.002000  116.6000 1.405000  119.0000 1.428000  -2.366000      2.003000  
1 1 1 7  4  37 o 115.6000 1.210000  115.5000 1.977000  115.6000 1.395000  -0.1542000     2.420000  
1 1 1 7  4  38 o 48.57000 0.6945000 48.04000 0.8380000 49.10000 1.108000  -1.068000      1.389000  
1 1 1 7  4  39 o 64.92000 0.7416000 65.21000 0.8710000 64.62000 1.201000  0.5838000      1.483000  
1 1 1 7  4  40 o 74.38000 0.7199000 73.46000 1.077000  75.31000 0.9556000 -1.849000      1.440000  
1 1 1 7  4  41 o 12.37000 1.343000  10.19000 2.257000  14.55000 1.456000  -4.356000      2.686000  
1 1 1 7  4  42 o 61.89000 0.6771000 61.29000 0.9433000 62.50000 0.9716000 -1.214000      1.354000  
1 1 1 7  4  43 o 51.66000 0.5714000 51.33000 0.8566000 52.00000 0.7565000 -0.6709000     1.143000  
1 1 1 7  4  44 o 41.98000 0.5381000 41.25000 0.8029000 42.71000 0.7166000 -1.462000      1.076000  
1 1 1 7  4  45 o 28.71000 0.5731000 29.28000 0.8416000 28.13000 0.7781000 1.147000       1.146000  
1 1 1 7  4  46 o 28.11000 0.5849000 28.47000 0.8731000 27.76000 0.7787000 0.7022000      1.170000  
1 1 1 7  4  47 o 9.291000 1.656000  9.889000 2.544000  8.692000 2.120000  1.197000       3.312000  
1 1 1 7  4  48 o 31.68000 0.6467000 31.97000 1.043000  31.39000 0.7647000 0.5830000      1.293000  
1 1 1 7  4  49 o 31.35000 0.5574000 32.00000 0.7954000 30.70000 0.7810000 1.298000       1.115000  
1 1 1 7  4  50 o 18.96000 0.9218000 19.28000 1.347000  18.63000 1.258000  0.6430000      1.844000  
1 1 1 7  4  51 o 24.86000 0.6379000 25.73000 0.8983000 24.00000 0.9059000 1.737000       1.276000  
1 1 1 7  4  52 o 32.30000 0.5637000 32.65000 0.8066000 31.96000 0.7875000 0.6919000      1.127000  
1 1 1 7  4  53 o 10.23000 1.495000  11.09000 2.001000  9.376000 2.222000  1.712000       2.990000  
1 1 1 7  4  54 o 8.752000 1.786000  8.894000 2.361000  8.611000 2.682000  0.2833000      3.573000  
1 1 1 7  4  55 o 20.91000 0.7871000 21.35000 1.070000  20.47000 1.155000  0.8785000      1.574000  
1 1 1 7  4  56 o 5.759000 1.688000  6.094000 2.490000  5.423000 2.280000  0.6707000      3.376000  
1 1 1 7  4  57 o 12.60000 1.496000  13.57000 1.951000  11.62000 2.270000  1.956000       2.993000  
1 1 1 7  4  58 o 4.705000 1.503000  4.513000 2.078000  4.897000 2.173000  -0.3841000     3.007000  
1 1 1 7  4  59 o 22.58000 0.8710000 22.04000 1.415000  23.12000 1.017000  -1.081000      1.742000  
1 1 1 7  4  60 f 9.285000 1.815000  8.538000 2.807000  10.03000 2.302000  -1.494000      3.630000  
1 1 1 7  4  61 o 10.15000 1.862000  7.023000 3.032000  13.28000 2.164000  -6.253000      3.725000  
1 1 1 7  4  62 o 8.369000 2.144000  7.971000 3.211000  8.767000 2.843000  -0.7957000     4.289000  
1 1 1 7  4  63 o 20.87000 1.555000  15.64000 2.381000  26.10000 2.000000  -10.45000      3.110000  
1 1 1 7  4  64 o 19.98000 3.052000  ?        ?         19.98000 3.052000  ?              ?         
1 1 1 7  5  0  o 222.9000 3.019000  222.9000 3.019000  222.9000 3.019000  0.000000       0.000000  
1 1 1 7  5  1  o 600.1000 6.109000  602.8000 10.02000  597.4000 6.996000  5.385000       12.22000  
1 1 1 7  5  2  o 420.4000 4.259000  419.3000 6.946000  421.4000 4.929000  -2.115000      8.517000  
1 1 1 7  5  3  o 147.4000 1.506000  147.7000 2.463000  147.1000 1.735000  0.5901000      3.012000  
1 1 1 7  5  4  o 170.6000 1.730000  168.8000 2.806000  172.5000 2.026000  -3.721000      3.461000  
1 1 1 7  5  5  o 167.6000 1.502000  165.4000 2.245000  169.8000 1.997000  -4.411000      3.005000  
1 1 1 7  5  6  o 304.7000 2.522000  301.0000 3.523000  308.5000 3.609000  -7.406000      5.043000  
1 1 1 7  5  7  o 388.7000 3.953000  385.8000 4.513000  391.6000 6.492000  -5.802000      7.907000  
1 1 1 7  5  8  o 202.6000 2.068000  200.3000 2.352000  204.9000 3.403000  -4.552000      4.136000  
1 1 1 7  5  9  o 169.5000 1.731000  169.3000 1.995000  169.7000 2.828000  -0.4400000     3.461000  
1 1 1 7  5  10 o 377.5000 3.841000  374.3000 4.380000  380.8000 6.311000  -6.497000      7.682000  
1 1 1 7  5  11 o 232.0000 2.079000  232.1000 2.724000  231.8000 3.141000  0.2560000      4.158000  
1 1 1 7  5  12 o 202.2000 2.603000  202.6000 2.132000  201.7000 4.750000  0.8598000      5.206000  
1 1 1 7  5  13 o 176.1000 2.243000  179.9000 1.894000  172.3000 4.066000  7.617000       4.485000  
1 1 1 7  5  14 o 379.0000 4.883000  378.7000 3.965000  379.3000 8.926000  -0.5896000     9.767000  
1 1 1 7  5  15 o 239.8000 2.344000  241.9000 2.536000  237.6000 3.943000  4.366000       4.688000  
1 1 1 7  5  16 o 230.6000 1.974000  231.3000 2.427000  229.9000 3.114000  1.371000       3.948000  
1 1 1 7  5  17 o 50.98000 0.5837000 51.00000 0.8292000 50.97000 0.8216000 0.2693000E-01  1.167000  
1 1 1 7  5  18 o 25.51000 0.6993000 26.53000 0.9838000 24.49000 0.9942000 2.041000       1.399000  
1 1 1 7  5  19 o 329.4000 3.154000  326.1000 4.415000  332.8000 4.506000  -6.718000      6.308000  
1 1 1 7  5  20 o 162.4000 1.465000  160.3000 1.890000  164.5000 2.240000  -4.176000      2.931000  
1 1 1 7  5  21 o 189.3000 1.573000  188.1000 2.210000  190.6000 2.240000  -2.524000      3.147000  
1 1 1 7  5  22 o 259.7000 2.155000  259.6000 3.045000  259.9000 3.049000  -0.3524000     4.309000  
1 1 1 7  5  23 o 170.7000 1.422000  169.6000 2.002000  171.7000 2.021000  -2.019000      2.845000  
1 1 1 7  5  24 o 65.47000 0.5898000 64.61000 0.8305000 66.33000 0.8377000 -1.715000      1.180000  
1 1 1 7  5  25 o 193.8000 1.613000  193.7000 2.280000  194.0000 2.282000  -0.3229000     3.226000  
1 1 1 7  5  26 o 111.2000 0.9392000 111.0000 1.327000  111.4000 1.329000  -0.4113000     1.878000  
1 1 1 7  5  27 o 42.32000 0.4703000 42.70000 0.6754000 41.94000 0.6545000 0.7623000      0.9405000 
1 1 1 7  5  28 o 149.3000 1.248000  148.5000 1.757000  150.1000 1.774000  -1.646000      2.497000  
1 1 1 7  5  29 o 128.0000 1.078000  127.6000 1.521000  128.5000 1.527000  -0.9046000     2.155000  
1 1 1 7  5  30 o 79.83000 0.9987000 ?        ?         79.83000 0.9987000 ?              ?         
1 1 1 7  5  31 o 105.1000 0.9706000 104.1000 1.260000  106.1000 1.477000  -1.956000      1.941000  
1 1 1 7  5  32 o 74.09000 0.7664000 75.14000 1.104000  73.04000 1.063000  2.094000       1.533000  
1 1 1 7  5  33 o 97.02000 0.9637000 97.44000 1.374000  96.60000 1.352000  0.8396000      1.927000  
1 1 1 7  5  34 o 30.45000 0.6098000 30.28000 0.9066000 30.62000 0.8159000 -0.3394000     1.220000  
1 1 1 7  5  35 o 46.61000 0.5559000 46.63000 0.8355000 46.59000 0.7336000 0.4715000E-01  1.112000  
1 1 1 7  5  36 o 65.82000 0.6696000 65.34000 1.004000  66.30000 0.8865000 -0.9689000     1.339000  
1 1 1 7  5  37 o 85.34000 0.8108000 84.48000 1.214000  86.20000 1.075000  -1.712000      1.622000  
1 1 1 7  5  38 o 34.16000 0.5340000 33.83000 0.7938000 34.50000 0.7146000 -0.6662000     1.068000  
1 1 1 7  5  39 o 54.81000 0.6655000 55.17000 1.075000  54.44000 0.7843000 0.7288000      1.331000  
1 1 1 7  5  40 o 19.13000 0.8339000 19.36000 1.012000  18.91000 1.326000  0.4588000      1.668000  
1 1 1 7  5  41 o 61.47000 0.5971000 60.61000 0.9327000 62.33000 0.7458000 -1.718000      1.194000  
1 1 1 7  5  42 o 26.52000 0.6469000 26.05000 1.033000  27.00000 0.7784000 -0.9551000     1.294000  
1 1 1 7  5  43 o 43.43000 0.5378000 43.39000 0.7912000 43.48000 0.7285000 -0.8429000E-01 1.076000  
1 1 1 7  5  44 o 36.09000 0.5028000 35.70000 0.7796000 36.47000 0.6353000 -0.7682000     1.006000  
1 1 1 7  5  45 f 9.366000 1.326000  10.19000 1.871000  8.544000 1.879000  1.644000       2.652000  
1 1 1 7  5  46 o 15.64000 0.9769000 15.77000 1.549000  15.51000 1.190000  0.2661000      1.954000  
1 1 1 7  5  47 o 26.43000 0.6697000 26.04000 1.076000  26.81000 0.7981000 -0.7744000     1.339000  
1 1 1 7  5  48 o 52.08000 0.5807000 51.78000 0.8623000 52.38000 0.7779000 -0.5939000     1.161000  
1 1 1 7  5  49 o 19.07000 0.9021000 16.97000 1.433000  21.18000 1.097000  -4.206000      1.804000  
1 1 1 7  5  50 o 19.13000 0.8957000 19.27000 1.443000  19.00000 1.061000  0.2642000      1.791000  
1 1 1 7  5  51 o 29.69000 0.5950000 29.34000 0.8833000 30.04000 0.7975000 -0.6917000     1.190000  
1 1 1 7  5  52 o 9.320000 1.506000  9.920000 2.056000  8.720000 2.200000  1.200000       3.011000  
1 1 1 7  5  53 o 9.953000 1.465000  9.738000 2.135000  10.17000 2.007000  -0.4288000     2.930000  
1 1 1 7  5  54 o 19.51000 0.8012000 20.51000 1.088000  18.51000 1.177000  1.995000       1.602000  
1 1 1 7  5  55 o 39.96000 0.6298000 40.65000 0.7867000 39.27000 0.9837000 1.379000       1.260000  
1 1 1 7  5  56 o 6.506000 1.725000  6.309000 2.395000  6.703000 2.483000  -0.3938000     3.450000  
1 1 1 7  5  57 o 42.41000 0.6169000 42.47000 0.9273000 42.34000 0.8139000 0.1332000      1.234000  
1 1 1 7  5  58 o 24.27000 1.109000  24.86000 1.840000  23.68000 1.239000  1.185000       2.218000  
1 1 1 7  5  59 o 14.39000 1.329000  14.32000 2.127000  14.45000 1.594000  -0.1219000     2.658000  
1 1 1 7  5  60 o 27.46000 1.086000  26.23000 1.880000  28.69000 1.090000  -2.464000      2.173000  
1 1 1 7  5  61 o 17.75000 1.578000  17.92000 2.615000  17.58000 1.766000  0.3335000      3.156000  
1 1 1 7  5  62 o 34.29000 1.700000  ?        ?         34.29000 1.700000  ?              ?         
1 1 1 7  5  63 o 11.67000 3.940000  ?        ?         11.67000 3.940000  ?              ?         
1 1 1 7  5  64 f 17.66000 3.568000  ?        ?         17.66000 3.568000  ?              ?         
1 1 1 7  6  0  o 301.5000 4.995000  301.5000 4.995000  301.5000 4.995000  0.000000       0.000000  
1 1 1 7  6  1  o 24.48000 0.7788000 ?        ?         24.48000 0.7788000 ?              ?         
1 1 1 7  6  2  o 215.8000 2.311000  215.8000 3.580000  215.7000 2.922000  0.9201000E-01  4.621000  
1 1 1 7  6  3  o 366.3000 3.704000  363.3000 6.019000  369.2000 4.319000  -5.833000      7.408000  
1 1 1 7  6  4  o 317.9000 2.843000  317.5000 4.294000  318.4000 3.726000  -0.9304000     5.685000  
1 1 1 7  6  5  o 406.6000 3.364000  402.7000 4.713000  410.4000 4.802000  -7.634000      6.728000  
1 1 1 7  6  6  o 159.2000 1.624000  159.0000 1.872000  159.4000 2.655000  -0.3639000     3.248000  
1 1 1 7  6  7  o 354.3000 3.596000  354.1000 4.145000  354.5000 5.877000  -0.4392000     7.191000  
1 1 1 7  6  8  o 164.7000 1.683000  163.8000 1.930000  165.5000 2.758000  -1.756000      3.367000  
1 1 1 7  6  9  o 125.2000 1.136000  126.1000 1.499000  124.3000 1.707000  1.785000       2.272000  
1 1 1 7  6  10 o 146.2000 1.413000  147.5000 2.015000  144.8000 1.981000  2.764000       2.826000  
1 1 1 7  6  11 o 142.3000 1.405000  143.5000 1.521000  141.1000 2.362000  2.441000       2.809000  
1 1 1 7  6  12 o 304.7000 2.972000  308.4000 3.232000  301.0000 4.989000  7.400000       5.944000  
1 1 1 7  6  13 o 281.6000 3.604000  283.9000 2.973000  279.3000 6.565000  4.602000       7.207000  
1 1 1 7  6  14 o 368.1000 4.724000  370.7000 3.881000  365.6000 8.613000  5.111000       9.447000  
1 1 1 7  6  15 o 120.2000 1.546000  123.1000 1.309000  117.2000 2.800000  5.928000       3.091000  
1 1 1 7  6  16 o 56.33000 0.6478000 57.62000 0.7651000 55.05000 1.045000  2.566000       1.296000  
1 1 1 7  6  17 o 118.5000 1.151000  121.1000 1.658000  115.9000 1.597000  5.185000       2.302000  
1 1 1 7  6  18 o 235.2000 2.111000  232.1000 2.723000  238.2000 3.227000  -6.031000      4.222000  
1 1 1 7  6  19 o 346.8000 3.324000  345.6000 4.687000  347.9000 4.716000  -2.343000      6.649000  
1 1 1 7  6  20 o 106.7000 1.040000  105.2000 1.450000  108.2000 1.492000  -3.069000      2.081000  
1 1 1 7  6  21 o 73.19000 0.6959000 72.16000 0.9003000 74.23000 1.061000  -2.077000      1.392000  
1 1 1 7  6  22 o 120.3000 1.010000  119.8000 1.424000  120.7000 1.433000  -0.9046000     2.021000  
1 1 1 7  6  23 o 73.71000 0.6462000 73.25000 0.9126000 74.18000 0.9153000 -0.9328000     1.292000  
1 1 1 7  6  24 o 61.93000 0.6132000 61.16000 0.9266000 62.69000 0.8032000 -1.523000      1.226000  
1 1 1 7  6  25 o 73.41000 0.6466000 73.93000 0.9228000 72.89000 0.9061000 1.039000       1.293000  
1 1 1 7  6  26 o 120.1000 1.011000  119.1000 1.419000  121.1000 1.440000  -1.985000      2.022000  
1 1 1 7  6  27 o 91.61000 0.8517000 90.94000 1.284000  92.28000 1.120000  -1.333000      1.703000  
1 1 1 7  6  28 o 110.5000 0.9359000 109.7000 1.317000  111.2000 1.330000  -1.527000      1.872000  
1 1 1 7  6  29 o 177.3000 1.910000  176.9000 2.955000  177.6000 2.421000  -0.7581000     3.820000  
1 1 1 7  6  30 o 23.87000 0.6086000 23.53000 0.8938000 24.21000 0.8263000 -0.6814000     1.217000  
1 1 1 7  6  31 o 34.80000 0.5790000 35.74000 0.8582000 33.85000 0.7774000 1.883000       1.158000  
1 1 1 7  6  32 o 41.74000 0.6308000 41.45000 0.9850000 42.03000 0.7884000 -0.5809000     1.262000  
1 1 1 7  6  33 o 51.76000 0.5687000 51.57000 0.8590000 51.94000 0.7456000 -0.3699000     1.137000  
1 1 1 7  6  34 o 23.11000 0.6406000 23.98000 0.9973000 22.24000 0.8043000 1.748000       1.281000  
1 1 1 7  6  35 o 69.92000 0.6638000 70.37000 1.051000  69.48000 0.8107000 0.8921000      1.328000  
1 1 1 7  6  36 o 43.43000 0.5648000 41.83000 0.8565000 45.03000 0.7364000 -3.194000      1.130000  
1 1 1 7  6  37 o 76.83000 0.7086000 76.70000 1.117000  76.96000 0.8716000 -0.2636000     1.417000  
1 1 1 7  6  38 o 21.14000 0.6297000 21.35000 0.9732000 20.92000 0.7993000 0.4346000      1.259000  
1 1 1 7  6  39 o 58.78000 0.5769000 58.68000 0.9069000 58.89000 0.7134000 -0.2038000     1.154000  
1 1 1 7  6  40 o 18.80000 0.7148000 19.39000 1.013000  18.20000 1.009000  1.189000       1.430000  
1 1 1 7  6  41 o 44.58000 0.6294000 44.88000 0.9753000 44.28000 0.7958000 0.5988000      1.259000  
1 1 1 7  6  42 o 49.94000 0.5582000 49.00000 0.8343000 50.89000 0.7417000 -1.894000      1.116000  
1 1 1 7  6  43 o 23.15000 0.7038000 23.09000 1.121000  23.21000 0.8512000 -0.1173000     1.408000  
1 1 1 7  6  44 o 47.35000 0.5509000 47.37000 0.8202000 47.34000 0.7357000 0.2413000E-01  1.102000  
1 1 1 7  6  45 o 13.77000 0.9350000 13.62000 1.469000  13.92000 1.157000  -0.3055000     1.870000  
1 1 1 7  6  46 o 44.08000 0.6161000 43.84000 0.9950000 44.32000 0.7267000 -0.4836000     1.232000  
1 1 1 7  6  47 o 26.43000 0.5730000 26.58000 0.8893000 26.27000 0.7227000 0.3040000      1.146000  
1 1 1 7  6  48 o 31.93000 0.6094000 31.40000 0.9777000 32.45000 0.7275000 -1.056000      1.219000  
1 1 1 7  6  49 o 21.20000 0.6916000 21.20000 1.001000  21.20000 0.9548000 0.5230000E-02  1.383000  
1 1 1 7  6  50 o 16.86000 0.8118000 17.45000 1.191000  16.27000 1.103000  1.178000       1.624000  
1 1 1 7  6  51 o 26.81000 0.6128000 26.95000 0.9005000 26.67000 0.8314000 0.2865000      1.226000  
1 1 1 7  6  52 o 13.86000 1.061000  13.92000 1.556000  13.81000 1.443000  0.1085000      2.122000  
1 1 1 7  6  53 o 15.54000 0.9466000 15.22000 1.382000  15.86000 1.294000  -0.6408000     1.893000  
1 1 1 7  6  54 o 33.69000 0.5847000 32.54000 0.8649000 34.83000 0.7872000 -2.287000      1.169000  
1 1 1 7  6  55 o 19.04000 0.8272000 19.74000 1.132000  18.34000 1.206000  1.400000       1.654000  
1 1 1 7  6  56 o 13.41000 1.343000  13.94000 1.574000  12.88000 2.177000  1.051000       2.686000  
1 1 1 7  6  57 o 12.05000 1.635000  12.10000 2.541000  11.99000 2.060000  0.1088000      3.271000  
1 1 1 7  6  58 o 8.580000 2.082000  9.345000 3.361000  7.816000 2.457000  1.529000       4.163000  
1 1 1 7  6  59 o 9.232000 2.183000  7.635000 3.141000  10.83000 3.032000  -3.196000      4.365000  
1 1 1 7  6  60 o 7.922000 2.275000  7.870000 3.211000  7.974000 3.223000  -0.1046000     4.549000  
1 1 1 7  6  61 o 7.412000 3.206000  ?        ?         7.412000 3.206000  ?              ?         
1 1 1 7  6  62 o 28.86000 1.970000  ?        ?         28.86000 1.970000  ?              ?         
1 1 1 7  6  63 o 12.08000 3.828000  ?        ?         12.08000 3.828000  ?              ?         
1 1 1 7  6  64 o 9.646000 4.006000  ?        ?         9.646000 4.006000  ?              ?         
1 1 1 7  7  0  o 164.5000 2.740000  164.5000 2.740000  164.5000 2.740000  0.000000       0.000000  
1 1 1 7  7  1  o 378.7000 4.436000  375.8000 6.227000  381.6000 6.320000  -5.827000      8.872000  
1 1 1 7  7  2  o 69.71000 0.8008000 70.01000 1.246000  69.41000 1.006000  0.5972000      1.602000  
1 1 1 7  7  3  o 132.2000 1.277000  131.7000 1.800000  132.7000 1.812000  -0.9545000     2.554000  
1 1 1 7  7  4  o 79.35000 0.6911000 79.54000 0.9792000 79.17000 0.9755000 0.3665000      1.382000  
1 1 1 7  7  5  o 351.2000 3.141000  355.2000 4.158000  347.1000 4.708000  8.059000       6.282000  
1 1 1 7  7  6  o 201.8000 2.058000  200.1000 2.348000  203.6000 3.380000  -3.472000      4.116000  
1 1 1 7  7  7  o 218.8000 2.227000  218.0000 2.556000  219.7000 3.648000  -1.748000      4.455000  
1 1 1 7  7  8  f 315.2000 2.821000  314.4000 3.684000  316.0000 4.274000  -1.660000      5.643000  
1 1 1 7  7  9  o 203.8000 1.692000  202.7000 2.380000  204.9000 2.405000  -2.254000      3.384000  
1 1 1 7  7  10 o 204.6000 1.749000  207.1000 2.174000  202.2000 2.741000  4.950000       3.499000  
1 1 1 7  7  11 o 362.9000 3.528000  369.9000 3.873000  355.9000 5.898000  14.03000       7.056000  
1 1 1 7  7  12 o 260.7000 2.558000  260.4000 2.729000  261.0000 4.328000  -0.5508000     5.116000  
1 1 1 7  7  13 o 237.7000 3.030000  241.4000 2.531000  234.0000 5.506000  7.353000       6.060000  
1 1 1 7  7  14 o 300.8000 3.973000  298.3000 3.493000  303.3000 7.137000  -4.959000      7.946000  
1 1 1 7  7  15 o 228.5000 2.947000  228.3000 2.393000  228.7000 5.386000  -0.4660000     5.894000  
1 1 1 7  7  16 o 99.24000 1.332000  100.1000 1.202000  98.36000 2.378000  1.768000       2.665000  
1 1 1 7  7  17 o 118.3000 1.211000  121.0000 1.438000  115.6000 1.948000  5.370000       2.421000  
1 1 1 7  7  18 o 126.8000 1.254000  127.8000 1.354000  125.9000 2.112000  1.972000       2.509000  
1 1 1 7  7  19 o 99.56000 1.086000  97.99000 1.660000  101.1000 1.400000  -3.132000      2.172000  
1 1 1 7  7  20 o 169.5000 1.630000  168.5000 2.291000  170.5000 2.318000  -1.988000      3.259000  
1 1 1 7  7  21 o 223.2000 2.141000  218.8000 2.968000  227.6000 3.086000  -8.777000      4.282000  
1 1 1 7  7  22 o 61.44000 0.7245000 60.08000 1.112000  62.79000 0.9296000 -2.705000      1.449000  
1 1 1 7  7  23 o 56.03000 0.5731000 56.33000 0.8772000 55.73000 0.7379000 0.5957000      1.146000  
1 1 1 7  7  24 o 129.8000 1.089000  128.9000 1.529000  130.7000 1.550000  -1.824000      2.177000  
1 1 1 7  7  25 o 84.40000 0.7289000 84.52000 1.034000  84.27000 1.028000  0.2427000      1.458000  
1 1 1 7  7  26 o 87.85000 0.7568000 87.08000 1.064000  88.63000 1.076000  -1.550000      1.514000  
1 1 1 7  7  27 o 89.51000 0.8346000 88.59000 1.083000  90.43000 1.270000  -1.840000      1.669000  
1 1 1 7  7  28 o 72.72000 0.9210000 ?        ?         72.72000 0.9210000 ?              ?         
1 1 1 7  7  29 o 139.1000 1.259000  137.3000 1.886000  140.8000 1.670000  -3.513000      2.519000  
1 1 1 7  7  30 o 24.15000 0.7419000 24.82000 1.163000  23.47000 0.9210000 1.347000       1.484000  
1 1 1 7  7  31 o 17.40000 0.9449000 19.00000 1.387000  15.81000 1.283000  3.192000       1.890000  
1 1 1 7  7  32 o 56.45000 0.5681000 56.81000 0.8993000 56.08000 0.6944000 0.7352000      1.136000  
1 1 1 7  7  33 o 133.2000 1.157000  132.5000 1.822000  134.0000 1.425000  -1.514000      2.313000  
1 1 1 7  7  34 o 46.81000 0.5344000 46.31000 0.8466000 47.31000 0.6525000 -0.9933000     1.069000  
1 1 1 7  7  35 o 41.41000 0.5415000 41.19000 0.8551000 41.64000 0.6645000 -0.4540000     1.083000  
1 1 1 7  7  36 o 71.21000 0.6751000 71.57000 1.069000  70.86000 0.8243000 0.7102000      1.350000  
1 1 1 7  7  37 o 50.61000 0.5423000 50.86000 0.8572000 50.36000 0.6646000 0.5003000      1.085000  
1 1 1 7  7  38 o 98.89000 0.8755000 98.45000 1.381000  99.32000 1.077000  -0.8687000     1.751000  
1 1 1 7  7  39 o 55.26000 0.6552000 55.42000 1.072000  55.10000 0.7538000 0.3166000      1.310000  
1 1 1 7  7  40 o 42.72000 0.5037000 42.31000 0.7897000 43.12000 0.6254000 -0.8107000     1.007000  
1 1 1 7  7  41 o 19.04000 0.7203000 18.73000 1.060000  19.36000 0.9760000 -0.6229000     1.441000  
1 1 1 7  7  42 o 18.93000 0.7385000 18.02000 1.065000  19.83000 1.024000  -1.815000      1.477000  
1 1 1 7  7  43 o 36.63000 0.5749000 36.87000 0.9624000 36.40000 0.6290000 0.4670000      1.150000  
1 1 1 7  7  44 o 47.11000 0.6602000 46.75000 1.002000  47.47000 0.8601000 -0.7202000     1.320000  
1 1 1 7  7  45 f 39.63000 0.6476000 39.64000 0.9762000 39.62000 0.8511000 0.1668000E-01  1.295000  
1 1 1 7  7  46 o 47.39000 0.5309000 47.25000 0.8307000 47.54000 0.6613000 -0.2966000     1.062000  
1 1 1 7  7  47 o 42.31000 0.6212000 42.32000 1.006000  42.29000 0.7295000 0.3480000E-01  1.242000  
1 1 1 7  7  48 o 12.93000 1.037000  12.20000 1.665000  13.65000 1.238000  -1.446000      2.075000  
1 1 1 7  7  49 o 18.18000 0.7647000 18.05000 1.175000  18.32000 0.9795000 -0.2688000     1.529000  
1 1 1 7  7  50 o 30.33000 0.5565000 30.36000 0.8633000 30.31000 0.7026000 0.5282000E-01  1.113000  
1 1 1 7  7  51 o 36.76000 0.5285000 36.89000 0.8176000 36.63000 0.6699000 0.2554000      1.057000  
1 1 1 7  7  52 o 15.55000 0.9283000 15.63000 1.353000  15.46000 1.271000  0.1640000      1.857000  
1 1 1 7  7  53 o 19.50000 0.8553000 19.35000 1.414000  19.65000 0.9624000 -0.2993000     1.711000  
1 1 1 7  7  54 o 24.90000 0.6590000 25.50000 0.9413000 24.30000 0.9224000 1.199000       1.318000  
1 1 1 7  7  55 o 21.20000 0.7566000 20.41000 1.115000  22.00000 1.023000  -1.590000      1.513000  
1 1 1 7  7  56 o 10.26000 1.673000  8.677000 2.780000  11.85000 1.862000  -3.170000      3.346000  
1 1 1 7  7  57 o 4.177000 1.433000  4.047000 1.982000  4.307000 2.070000  -0.2603000     2.866000  
1 1 1 7  7  58 o 7.311000 2.073000  7.305000 3.090000  7.317000 2.766000  -0.1188000E-01 4.147000  
1 1 1 7  7  59 o 6.359000 2.880000  ?        ?         6.359000 2.880000  ?              ?         
1 1 1 7  7  60 o 8.198000 3.373000  ?        ?         8.198000 3.373000  ?              ?         
1 1 1 7  7  61 f 10.38000 3.605000  ?        ?         10.38000 3.605000  ?              ?         
1 1 1 7  7  62 o 9.443000 3.671000  ?        ?         9.443000 3.671000  ?              ?         
1 1 1 7  7  63 o 7.372000 3.372000  ?        ?         7.372000 3.372000  ?              ?         
1 1 1 7  8  0  o 329.9000 5.467000  329.9000 5.467000  329.9000 5.467000  0.000000       0.000000  
1 1 1 7  8  1  o 127.9000 1.519000  129.2000 2.170000  126.6000 2.128000  2.554000       3.039000  
1 1 1 7  8  2  o 28.60000 0.7182000 28.47000 0.9190000 28.73000 1.104000  -0.2658000     1.436000  
1 1 1 7  8  3  o 219.0000 1.962000  218.9000 2.566000  219.0000 2.969000  -0.1918000     3.924000  
1 1 1 7  8  4  o 147.7000 1.958000  146.9000 1.736000  148.4000 3.509000  -1.477000      3.915000  
1 1 1 7  8  5  o 248.5000 2.531000  247.3000 2.900000  249.7000 4.148000  -2.405000      5.061000  
1 1 1 7  8  6  o 286.6000 2.910000  286.6000 3.364000  286.6000 4.750000  0.1886000E-01  5.820000  
1 1 1 7  8  7  f 131.1000 1.103000  131.0000 1.560000  131.2000 1.559000  -0.1661000     2.205000  
1 1 1 7  8  8  o 329.2000 2.941000  331.8000 3.885000  326.5000 4.415000  5.325000       5.881000  
1 1 1 7  8  9  o 239.0000 2.039000  242.3000 2.541000  235.6000 3.189000  6.686000       4.078000  
1 1 1 7  8  10 o 59.29000 0.5994000 59.93000 0.7986000 58.64000 0.8941000 1.291000       1.199000  
1 1 1 7  8  11 o 103.1000 1.126000  105.5000 1.463000  100.6000 1.711000  4.917000       2.251000  
1 1 1 7  8  12 f 424.0000 4.297000  426.6000 4.995000  421.4000 6.994000  5.172000       8.594000  
1 1 1 7  8  13 o 350.6000 3.442000  350.3000 3.667000  350.9000 5.825000  -0.6107000     6.883000  
1 1 1 7  8  14 o 61.64000 0.7341000 61.30000 0.9264000 61.98000 1.139000  -0.6818000     1.468000  
1 1 1 7  8  15 o 47.59000 0.7982000 49.79000 0.8107000 45.39000 1.375000  4.395000       1.596000  
1 1 1 7  8  16 o 135.2000 1.753000  135.8000 1.435000  134.6000 3.198000  1.222000       3.505000  
1 1 1 7  8  17 o 196.9000 2.526000  199.0000 2.090000  194.8000 4.599000  4.169000       5.052000  
1 1 1 7  8  18 o 172.0000 1.695000  171.9000 1.810000  172.0000 2.866000  -0.1316000     3.390000  
1 1 1 7  8  19 o 87.42000 0.9079000 91.06000 1.102000  83.78000 1.443000  7.273000       1.816000  
1 1 1 7  8  20 o 46.37000 0.5527000 46.79000 0.7928000 45.95000 0.7702000 0.8357000      1.105000  
1 1 1 7  8  21 o 174.9000 1.682000  176.1000 2.396000  173.7000 2.362000  2.356000       3.364000  
1 1 1 7  8  22 o 115.9000 1.268000  119.4000 2.007000  112.4000 1.549000  6.970000       2.535000  
1 1 1 7  8  23 o 142.1000 1.285000  141.6000 1.675000  142.6000 1.949000  -0.9895000     2.570000  
1 1 1 7  8  24 o 52.43000 0.6327000 54.33000 0.7418000 50.52000 1.025000  3.815000       1.265000  
1 1 1 7  8  25 o 48.34000 0.5349000 47.49000 0.6956000 49.18000 0.8129000 -1.684000      1.070000  
1 1 1 7  8  26 o 83.41000 0.7805000 81.69000 1.164000  85.13000 1.040000  -3.446000      1.561000  
1 1 1 7  8  27 o 52.86000 0.6390000 52.83000 1.047000  52.89000 0.7335000 -0.5399000E-01 1.278000  
1 1 1 7  8  28 o 62.87000 0.7134000 57.90000 1.124000  67.84000 0.8784000 -9.936000      1.427000  
1 1 1 7  8  29 o 110.1000 1.205000  108.2000 1.845000  112.1000 1.550000  -3.901000      2.410000  
1 1 1 7  8  30 o 39.39000 0.9613000 ?        ?         39.39000 0.9613000 ?              ?         
1 1 1 7  8  31 o 40.96000 0.5098000 40.61000 0.8088000 41.32000 0.6210000 -0.7104000     1.020000  
1 1 1 7  8  32 o 28.90000 0.6126000 28.84000 1.029000  28.97000 0.6643000 -0.1259000     1.225000  
1 1 1 7  8  33 o 100.5000 0.8877000 99.84000 1.399000  101.1000 1.093000  -1.263000      1.775000  
1 1 1 7  8  34 o 37.61000 0.5340000 36.89000 0.8480000 38.34000 0.6495000 -1.450000      1.068000  
1 1 1 7  8  35 o 30.86000 0.7682000 29.39000 1.083000  32.34000 1.090000  -2.954000      1.536000  
1 1 1 7  8  36 o 66.18000 0.6334000 65.81000 0.9974000 66.55000 0.7811000 -0.7341000     1.267000  
1 1 1 7  8  37 o 56.46000 0.5634000 55.93000 0.8819000 56.99000 0.7014000 -1.064000      1.127000  
1 1 1 7  8  38 o 66.49000 0.6282000 66.45000 0.9896000 66.53000 0.7740000 -0.7958000E-01 1.256000  
1 1 1 7  8  39 o 88.51000 0.7944000 88.66000 1.258000  88.37000 0.9707000 0.2888000      1.589000  
1 1 1 7  8  40 o 22.59000 0.5980000 22.96000 0.9302000 22.22000 0.7518000 0.7406000      1.196000  
1 1 1 7  8  41 o 75.74000 0.6982000 76.21000 1.107000  75.28000 0.8506000 0.9296000      1.396000  
1 1 1 7  8  42 o 30.02000 0.5543000 30.57000 0.8123000 29.47000 0.7545000 1.092000       1.109000  
1 1 1 7  8  43 o 33.36000 0.5718000 33.61000 0.8046000 33.10000 0.8127000 0.5150000      1.144000  
1 1 1 7  8  44 o 47.02000 0.6573000 47.36000 1.040000  46.68000 0.8034000 0.6764000      1.315000  
1 1 1 7  8  45 o 37.13000 0.7772000 38.37000 1.372000  35.90000 0.7309000 2.469000       1.554000  
1 1 1 7  8  46 o 11.22000 1.510000  10.20000 2.429000  12.25000 1.793000  -2.046000      3.019000  
1 1 1 7  8  47 o 28.32000 0.5544000 28.37000 0.8672000 28.27000 0.6908000 0.9893000E-01  1.109000  
1 1 1 7  8  48 o 27.48000 0.5624000 27.30000 0.8728000 27.67000 0.7094000 -0.3734000     1.125000  
1 1 1 7  8  49 o 22.97000 0.6634000 22.86000 1.034000  23.08000 0.8312000 -0.2264000     1.327000  
1 1 1 7  8  50 o 34.57000 0.5359000 35.29000 0.8282000 33.85000 0.6803000 1.433000       1.072000  
1 1 1 7  8  51 o 19.52000 0.7331000 20.02000 1.122000  19.01000 0.9441000 1.010000       1.466000  
1 1 1 7  8  52 o 13.71000 1.010000  14.34000 1.515000  13.08000 1.337000  1.258000       2.021000  
1 1 1 7  8  53 o 5.361000 1.550000  5.120000 2.212000  5.602000 2.172000  -0.4822000     3.101000  
1 1 1 7  8  54 o 14.31000 1.057000  15.65000 1.380000  12.96000 1.600000  2.687000       2.113000  
1 1 1 7  8  55 o 9.469000 1.694000  9.399000 2.726000  9.539000 2.013000  -0.1406000     3.388000  
1 1 1 7  8  56 o 14.85000 1.289000  14.27000 2.111000  15.44000 1.478000  -1.170000      2.577000  
1 1 1 7  8  57 o 14.55000 1.405000  15.76000 1.820000  13.34000 2.141000  2.418000       2.811000  
1 1 1 7  8  59 o 13.30000 3.331000  ?        ?         13.30000 3.331000  ?              ?         
1 1 1 7  8  60 o 12.59000 3.509000  ?        ?         12.59000 3.509000  ?              ?         
1 1 1 7  8  61 o 12.76000 3.719000  ?        ?         12.76000 3.719000  ?              ?         
1 1 1 7  8  62 f 12.67000 3.825000  ?        ?         12.67000 3.825000  ?              ?         
1 1 1 7  9  0  o 133.9000 2.247000  133.9000 2.247000  133.9000 2.247000  -0.000000      0.000000  
1 1 1 7  9  1  o 77.70000 0.8940000 75.85000 1.105000  79.54000 1.406000  -3.694000      1.788000  
1 1 1 7  9  2  o 343.3000 3.488000  342.2000 4.004000  344.3000 5.713000  -2.122000      6.977000  
1 1 1 7  9  3  o 293.6000 3.438000  293.6000 3.438000  ?        ?         ?              ?         
1 1 1 7  9  4  o 255.0000 3.363000  253.0000 2.964000  257.0000 6.039000  -4.050000      6.727000  
1 1 1 7  9  5  o 350.9000 4.641000  346.5000 4.054000  355.3000 8.349000  -8.758000      9.281000  
1 1 1 7  9  6  o 171.8000 1.549000  170.8000 2.013000  172.8000 2.355000  -2.029000      3.098000  
1 1 1 7  9  7  o 62.17000 0.6225000 60.53000 0.8040000 63.80000 0.9506000 -3.273000      1.245000  
1 1 1 7  9  8  f 320.0000 3.137000  320.0000 3.350000  320.0000 5.304000  -0.4791000E-02 6.273000  
1 1 1 7  9  9  o 214.8000 1.924000  217.5000 2.551000  212.0000 2.880000  5.486000       3.847000  
1 1 1 7  9  10 o 301.9000 2.698000  304.2000 3.563000  299.6000 4.053000  4.588000       5.396000  
1 1 1 7  9  11 f 204.0000 1.745000  205.7000 2.158000  202.4000 2.744000  3.279000       3.491000  
1 1 1 7  9  12 o 225.1000 1.924000  227.8000 2.391000  222.5000 3.015000  5.317000       3.848000  
1 1 1 7  9  13 o 192.6000 1.889000  194.3000 2.042000  190.9000 3.178000  3.415000       3.777000  
1 1 1 7  9  14 o 221.3000 2.177000  220.7000 2.316000  221.9000 3.687000  -1.219000      4.354000  
1 1 1 7  9  15 o 200.4000 1.972000  200.0000 2.099000  200.8000 3.340000  -0.8168000     3.945000  
1 1 1 7  9  16 o 278.5000 2.712000  285.2000 2.990000  271.7000 4.526000  13.52000       5.425000  
1 1 1 7  9  17 o 121.3000 1.552000  125.3000 1.331000  117.4000 2.804000  7.882000       3.104000  
1 1 1 7  9  18 o 164.9000 2.111000  167.9000 1.767000  161.9000 3.834000  5.963000       4.222000  
1 1 1 7  9  19 o 159.6000 1.565000  162.1000 1.707000  157.2000 2.624000  4.949000       3.130000  
1 1 1 7  9  20 o 143.8000 1.423000  143.6000 1.518000  143.9000 2.407000  -0.2897000     2.845000  
1 1 1 7  9  21 o 170.9000 1.538000  171.4000 2.330000  170.5000 2.007000  0.9743000      3.075000  
1 1 1 7  9  22 o 143.6000 1.387000  140.8000 1.923000  146.4000 1.999000  -5.636000      2.774000  
1 1 1 7  9  23 o 148.0000 1.429000  149.4000 2.040000  146.5000 2.001000  2.808000       2.857000  
1 1 1 7  9  24 o 149.1000 1.346000  149.1000 1.762000  149.0000 2.035000  0.1095000      2.692000  
1 1 1 7  9  25 o 69.69000 0.6777000 69.45000 0.8871000 69.94000 1.025000  -0.4961000     1.355000  
1 1 1 7  9  26 o 69.41000 0.7624000 69.48000 1.249000  69.33000 0.8752000 0.1479000      1.525000  
1 1 1 7  9  27 o 97.70000 1.082000  98.67000 1.693000  96.72000 1.350000  1.953000       2.165000  
1 1 1 7  9  28 o 60.00000 0.7357000 60.98000 1.162000  59.01000 0.9025000 1.971000       1.471000  
1 1 1 7  9  29 o 18.79000 0.8932000 17.63000 1.546000  19.95000 0.8954000 -2.320000      1.786000  
1 1 1 7  9  30 o 54.63000 0.5521000 53.65000 0.8696000 55.61000 0.6803000 -1.957000      1.104000  
1 1 1 7  9  31 o 161.1000 1.389000  160.6000 2.193000  161.6000 1.706000  -0.9831000     2.779000  
1 1 1 7  9  32 o 32.78000 0.5211000 32.92000 0.8272000 32.64000 0.6339000 0.2761000      1.042000  
1 1 1 7  9  33 o 149.9000 1.298000  149.6000 2.051000  150.3000 1.593000  -0.7475000     2.597000  
1 1 1 7  9  34 o 47.30000 0.5757000 46.27000 0.8767000 48.34000 0.7464000 -2.066000      1.151000  
1 1 1 7  9  35 o 5.513000 1.581000  5.791000 2.355000  5.236000 2.110000  0.5551000      3.162000  
1 1 1 7  9  36 o 37.83000 0.5053000 37.90000 0.7943000 37.76000 0.6249000 0.1368000      1.011000  
1 1 1 7  9  37 o 55.14000 0.6314000 55.63000 1.064000  54.65000 0.6801000 0.9804000      1.263000  
1 1 1 7  9  38 o 42.19000 0.4973000 42.40000 0.7813000 41.97000 0.6153000 0.4281000      0.9945000 
1 1 1 7  9  39 o 42.52000 0.4989000 42.01000 0.7820000 43.03000 0.6196000 -1.019000      0.9977000 
1 1 1 7  9  40 o 40.74000 0.4972000 41.01000 0.7811000 40.48000 0.6154000 0.5279000      0.9944000 
1 1 1 7  9  41 o 14.10000 0.8696000 13.98000 1.373000  14.23000 1.068000  -0.2514000     1.739000  
1 1 1 7  9  42 o 98.45000 0.8745000 97.54000 1.375000  99.37000 1.082000  -1.828000      1.749000  
1 1 1 7  9  43 o 56.39000 0.7240000 56.36000 1.107000  56.42000 0.9332000 -0.6278000E-01 1.448000  
1 1 1 7  9  44 o 60.35000 0.6647000 60.84000 0.9444000 59.86000 0.9358000 0.9749000      1.329000  
1 1 1 7  9  45 o 42.74000 0.6378000 42.66000 1.014000  42.82000 0.7740000 -0.1663000     1.276000  
1 1 1 7  9  46 o 29.97000 0.6439000 30.01000 1.037000  29.94000 0.7632000 0.6549000E-01  1.288000  
1 1 1 7  9  47 o 37.25000 0.6226000 37.63000 1.003000  36.86000 0.7375000 0.7731000      1.245000  
1 1 1 7  9  48 o 17.76000 0.8352000 16.33000 1.329000  19.20000 1.012000  -2.872000      1.670000  
1 1 1 7  9  49 o 30.74000 0.5589000 30.77000 0.8715000 30.71000 0.7001000 0.5826000E-01  1.118000  
1 1 1 7  9  50 o 20.44000 0.7092000 20.62000 1.094000  20.25000 0.9024000 0.3782000      1.418000  
1 1 1 7  9  51 o 7.580000 1.606000  7.209000 2.436000  7.951000 2.092000  -0.7427000     3.211000  
1 1 1 7  9  52 o 5.571000 1.586000  6.100000 2.387000  5.041000 2.088000  1.059000       3.171000  
1 1 1 7  9  53 o 28.66000 0.5866000 29.11000 0.9002000 28.21000 0.7522000 0.8974000      1.173000  
1 1 1 7  9  54 o 10.65000 1.373000  10.25000 2.160000  11.05000 1.694000  -0.7970000     2.745000  
1 1 1 7  9  55 f 17.86000 1.042000  18.78000 1.632000  16.95000 1.297000  1.826000       2.084000  
1 1 1 7  9  56 o 14.33000 1.507000  13.89000 2.331000  14.78000 1.912000  -0.8823000     3.015000  
1 1 1 7  9  57 o 19.69000 2.216000  ?        ?         19.69000 2.216000  ?              ?         
1 1 1 7  9  58 o 9.582000 3.571000  ?        ?         9.582000 3.571000  ?              ?         
1 1 1 7  9  60 o 19.43000 2.554000  ?        ?         19.43000 2.554000  ?              ?         
1 1 1 7  10 0  o 41.94000 0.8068000 41.94000 0.8068000 41.94000 0.8068000 -0.000000      0.000000  
1 1 1 7  10 1  o 129.9000 1.324000  133.9000 1.587000  126.0000 2.119000  7.908000       2.647000  
1 1 1 7  10 2  f 33.35000 0.6968000 33.35000 0.6968000 ?        ?         ?              ?         
1 1 1 7  10 3  o 371.5000 4.348000  371.5000 4.348000  ?        ?         ?              ?         
1 1 1 7  10 4  o 57.71000 0.7785000 57.71000 0.7785000 ?        ?         ?              ?         
1 1 1 7  10 5  o 212.5000 1.903000  214.1000 2.512000  210.9000 2.860000  3.209000       3.807000  
1 1 1 7  10 6  o 346.7000 4.524000  340.2000 3.563000  353.2000 8.316000  -13.00000      9.047000  
1 1 1 7  10 7  o 229.3000 2.335000  227.4000 2.667000  231.1000 3.835000  -3.639000      4.671000  
1 1 1 7  10 8  o 257.1000 2.202000  256.4000 2.686000  257.8000 3.490000  -1.383000      4.404000  
1 1 1 7  10 9  o 157.3000 1.351000  158.6000 1.671000  156.1000 2.123000  2.519000       2.702000  
1 1 1 7  10 10 o 184.7000 1.584000  185.8000 1.956000  183.6000 2.491000  2.281000       3.167000  
1 1 1 7  10 11 o 88.16000 0.7788000 88.86000 0.9634000 87.46000 1.224000  1.397000       1.558000  
1 1 1 7  10 12 o 218.2000 1.864000  221.8000 2.328000  214.7000 2.911000  7.090000       3.728000  
1 1 1 7  10 13 f 47.81000 0.5218000 47.63000 0.6844000 47.98000 0.7877000 -0.3480000     1.044000  
1 1 1 7  10 14 o 121.1000 1.238000  123.3000 1.462000  118.8000 1.997000  4.533000       2.476000  
1 1 1 7  10 15 o 155.9000 1.532000  157.6000 1.661000  154.2000 2.574000  3.376000       3.063000  
1 1 1 7  10 16 o 32.63000 0.5234000 32.12000 0.5731000 33.13000 0.8760000 -1.003000      1.047000  
1 1 1 7  10 17 o 134.9000 1.331000  136.4000 1.443000  133.4000 2.237000  2.993000       2.662000  
1 1 1 7  10 18 o 119.2000 1.598000  118.0000 1.402000  120.3000 2.872000  -2.300000      3.196000  
1 1 1 7  10 19 o 73.55000 1.066000  73.00000 1.060000  74.09000 1.850000  -1.092000      2.132000  
1 1 1 7  10 20 o 205.9000 2.620000  211.0000 2.218000  200.7000 4.748000  10.25000       5.241000  
1 1 1 7  10 21 o 188.8000 1.694000  190.9000 2.247000  186.6000 2.537000  4.286000       3.389000  
1 1 1 7  10 22 o 37.27000 0.5692000 36.06000 0.8681000 38.48000 0.7364000 -2.420000      1.138000  
1 1 1 7  10 23 o 65.14000 0.6347000 66.14000 0.9728000 64.14000 0.8155000 2.008000       1.269000  
1 1 1 7  10 24 o 146.1000 1.413000  145.5000 1.990000  146.7000 2.006000  -1.204000      2.825000  
1 1 1 7  10 25 o 174.6000 1.882000  173.8000 2.909000  175.3000 2.389000  -1.565000      3.764000  
1 1 1 7  10 26 o 117.7000 1.409000  120.4000 2.033000  115.0000 1.950000  5.359000       2.817000  
1 1 1 7  10 27 o 32.69000 0.7179000 32.15000 1.051000  33.22000 0.9786000 -1.074000      1.436000  
1 1 1 7  10 28 o 201.8000 2.055000  199.7000 3.338000  203.8000 2.398000  -4.114000      4.111000  
1 1 1 7  10 29 o 56.44000 0.5904000 56.07000 0.8964000 56.82000 0.7686000 -0.7534000     1.181000  
1 1 1 7  10 30 o 84.84000 0.9061000 83.44000 1.470000  86.25000 1.060000  -2.812000      1.812000  
1 1 1 7  10 31 o 61.63000 0.5969000 61.22000 0.9415000 62.05000 0.7339000 -0.8264000     1.194000  
1 1 1 7  10 32 o 49.05000 0.5395000 48.58000 0.8526000 49.53000 0.6613000 -0.9506000     1.079000  
1 1 1 7  10 33 o 126.4000 1.102000  125.8000 1.737000  127.0000 1.356000  -1.221000      2.204000  
1 1 1 7  10 34 o 62.91000 0.6458000 61.63000 0.9732000 64.19000 0.8491000 -2.563000      1.292000  
1 1 1 7  10 35 o 126.7000 1.105000  125.9000 1.741000  127.5000 1.360000  -1.589000      2.209000  
1 1 1 7  10 36 o 63.97000 0.6094000 63.89000 0.9623000 64.06000 0.7481000 -0.1733000     1.219000  
1 1 1 7  10 37 o 96.21000 0.8544000 95.85000 1.349000  96.56000 1.049000  -0.7092000     1.709000  
1 1 1 7  10 38 o 61.52000 0.5932000 61.68000 0.9387000 61.37000 0.7255000 0.3136000      1.186000  
1 1 1 7  10 39 o 10.16000 1.216000  9.753000 1.994000  10.56000 1.393000  -0.8063000     2.432000  
1 1 1 7  10 40 o 24.41000 0.5535000 24.48000 0.8710000 24.35000 0.6831000 0.1269000      1.107000  
1 1 1 7  10 41 o 32.31000 0.5032000 32.63000 0.7918000 31.99000 0.6214000 0.6363000      1.006000  
1 1 1 7  10 42 o 23.45000 0.7028000 23.44000 1.148000  23.46000 0.8105000 -0.2520000E-01 1.406000  
1 1 1 7  10 43 o 25.65000 0.5722000 25.21000 0.9092000 26.08000 0.6948000 -0.8737000     1.144000  
1 1 1 7  10 44 o 49.96000 0.6920000 51.86000 1.077000  48.05000 0.8688000 3.808000       1.384000  
1 1 1 7  10 45 o 21.12000 0.7371000 21.53000 1.040000  20.71000 1.045000  0.8195000      1.474000  
1 1 1 7  10 46 o 9.808000 1.366000  10.45000 1.972000  9.166000 1.891000  1.284000       2.732000  
1 1 1 7  10 47 o 7.669000 1.537000  6.243000 2.472000  9.094000 1.828000  -2.851000      3.074000  
1 1 1 7  10 48 o 13.70000 1.159000  14.68000 1.710000  12.72000 1.565000  1.966000       2.318000  
1 1 1 7  10 49 o 27.10000 0.6739000 27.43000 1.122000  26.76000 0.7473000 0.6719000      1.348000  
1 1 1 7  10 50 o 26.28000 0.6401000 25.80000 0.9610000 26.76000 0.8460000 -0.9650000     1.280000  
1 1 1 7  10 51 o 17.14000 0.8558000 16.54000 1.347000  17.74000 1.056000  -1.198000      1.712000  
1 1 1 7  10 52 o 8.328000 1.592000  7.591000 2.450000  9.064000 2.033000  -1.474000      3.183000  
1 1 1 7  10 53 o 24.08000 0.6708000 23.51000 1.046000  24.66000 0.8406000 -1.157000      1.342000  
1 1 1 7  10 54 o 9.715000 1.738000  8.779000 2.820000  10.65000 2.031000  -1.872000      3.475000  
1 1 1 7  10 55 o 5.967000 1.846000  5.464000 2.586000  6.469000 2.634000  -1.005000      3.692000  
1 1 1 7  10 56 o 7.949000 3.203000  ?        ?         7.949000 3.203000  ?              ?         
1 1 1 7  10 57 o 10.69000 3.476000  ?        ?         10.69000 3.476000  ?              ?         
1 1 1 7  10 58 o 12.83000 3.499000  ?        ?         12.83000 3.499000  ?              ?         
1 1 1 7  10 59 o 32.29000 1.807000  ?        ?         32.29000 1.807000  ?              ?         
1 1 1 7  11 0  f 406.0000 5.490000  406.0000 5.490000  406.0000 5.490000  -0.000000      0.000000  
1 1 1 7  11 1  o 158.5000 2.083000  159.3000 1.876000  157.7000 3.719000  1.623000       4.166000  
1 1 1 7  11 2  o 251.6000 3.271000  255.7000 2.995000  247.5000 5.816000  8.163000       6.542000  
1 1 1 7  11 3  o 376.8000 4.412000  376.8000 4.412000  ?        ?         ?              ?         
1 1 1 7  11 4  o 33.29000 0.8199000 33.44000 0.9071000 33.15000 1.366000  0.2880000      1.640000  
1 1 1 7  11 5  o 215.2000 2.783000  214.1000 2.249000  216.3000 5.091000  -2.195000      5.566000  
1 1 1 7  11 6  o 65.34000 0.7560000 69.43000 1.015000  61.25000 1.121000  8.183000       1.512000  
1 1 1 7  11 7  o 115.1000 1.177000  118.3000 1.408000  111.9000 1.885000  6.415000       2.353000  
1 1 1 7  11 8  o 175.1000 1.783000  176.4000 2.079000  173.8000 2.896000  2.583000       3.565000  
1 1 1 7  11 9  o 189.7000 1.633000  187.9000 1.975000  191.4000 2.602000  -3.565000      3.266000  
1 1 1 7  11 10 o 221.2000 1.894000  221.5000 2.323000  220.8000 2.994000  0.6205000      3.789000  
1 1 1 7  11 11 f 140.0000 1.207000  140.6000 1.486000  139.4000 1.902000  1.238000       2.413000  
1 1 1 7  11 12 o 202.5000 1.738000  201.9000 2.119000  203.1000 2.755000  -1.170000      3.476000  
1 1 1 7  11 13 o 143.4000 1.236000  144.0000 1.519000  142.9000 1.949000  1.063000       2.471000  
1 1 1 7  11 14 o 174.4000 1.497000  175.3000 1.846000  173.4000 2.358000  1.902000       2.995000  
1 1 1 7  11 15 o 169.4000 1.668000  169.9000 1.788000  169.0000 2.817000  0.9239000      3.337000  
1 1 1 7  11 16 o 102.8000 1.022000  105.1000 1.125000  100.4000 1.707000  4.705000       2.044000  
1 1 1 7  11 17 o 86.35000 0.9615000 86.45000 1.222000  86.25000 1.485000  0.2034000      1.923000  
1 1 1 7  11 18 o 178.1000 1.755000  178.7000 1.882000  177.4000 2.962000  1.267000       3.509000  
1 1 1 7  11 19 o 171.9000 1.671000  178.4000 1.878000  165.4000 2.766000  12.93000       3.343000  
1 1 1 7  11 20 o 19.27000 0.9499000 18.87000 0.7602000 19.67000 1.741000  -0.8035000     1.900000  
1 1 1 7  11 21 o 102.6000 1.019000  105.6000 1.132000  99.70000 1.696000  5.882000       2.039000  
1 1 1 7  11 22 o 92.41000 0.8517000 92.72000 1.124000  92.10000 1.280000  0.6250000      1.703000  
1 1 1 7  11 23 o 99.19000 1.691000  ?        ?         99.19000 1.691000  ?              ?         
1 1 1 7  11 24 o 147.5000 1.977000  150.5000 3.564000  144.6000 1.712000  5.906000       3.954000  
1 1 1 7  11 25 o 204.8000 2.198000  202.1000 3.368000  207.6000 2.826000  -5.539000      4.396000  
1 1 1 7  11 26 o 34.27000 0.8522000 34.63000 1.399000  33.90000 0.9729000 0.7318000      1.704000  
1 1 1 7  11 27 f 92.40000 1.028000  91.06000 1.578000  93.74000 1.319000  -2.680000      2.056000  
1 1 1 7  11 28 o 76.54000 0.6995000 75.88000 1.102000  77.20000 0.8625000 -1.327000      1.399000  
1 1 1 7  11 29 o 127.3000 1.105000  126.1000 1.737000  128.6000 1.367000  -2.490000      2.210000  
1 1 1 7  11 30 f 101.5000 1.053000  98.48000 1.686000  104.4000 1.263000  -5.964000      2.107000  
1 1 1 7  11 31 o 48.19000 0.8574000 ?        ?         48.19000 0.8574000 ?              ?         
1 1 1 7  11 32 o 70.76000 0.6664000 69.92000 1.048000  71.59000 0.8232000 -1.675000      1.333000  
1 1 1 7  11 33 o 56.97000 0.5887000 56.87000 0.9293000 57.07000 0.7230000 -0.2061000     1.177000  
1 1 1 7  11 34 o 32.88000 0.5206000 32.30000 0.8244000 33.47000 0.6359000 -1.179000      1.041000  
1 1 1 7  11 35 o 13.35000 0.9228000 13.68000 1.430000  13.02000 1.167000  0.6551000      1.846000  
1 1 1 7  11 36 o 47.17000 0.6377000 44.68000 0.9952000 49.67000 0.7976000 -4.984000      1.275000  
1 1 1 7  11 37 o 89.87000 0.8030000 89.78000 1.269000  89.96000 0.9838000 -0.1800000     1.606000  
1 1 1 7  11 38 o 6.252000 1.518000  6.219000 2.287000  6.284000 1.996000  -0.6487000E-01 3.036000  
1 1 1 7  11 39 o 24.06000 0.5616000 25.18000 0.8731000 22.93000 0.7065000 2.246000       1.123000  
1 1 1 7  11 40 o 37.04000 0.4944000 37.20000 0.7825000 36.88000 0.6046000 0.3197000      0.9889000 
1 1 1 7  11 41 o 32.00000 0.6058000 31.68000 0.9958000 32.32000 0.6902000 -0.6438000     1.212000  
1 1 1 7  11 42 o 44.96000 0.5195000 45.05000 0.8186000 44.87000 0.6400000 0.1859000      1.039000  
1 1 1 7  11 43 o 17.80000 0.8873000 18.58000 1.442000  17.01000 1.035000  1.569000       1.775000  
1 1 1 7  11 44 o 29.13000 0.5582000 28.86000 0.8929000 29.40000 0.6699000 -0.5455000     1.116000  
1 1 1 7  11 45 o 25.06000 0.6274000 24.81000 0.9276000 25.31000 0.8451000 -0.4914000     1.255000  
1 1 1 7  11 46 o 33.79000 0.5778000 33.89000 0.8198000 33.70000 0.8145000 0.1909000      1.156000  
1 1 1 7  11 47 f 19.32000 0.7412000 19.13000 1.147000  19.50000 0.9391000 -0.3702000     1.482000  
1 1 1 7  11 48 o 40.04000 0.5895000 40.20000 0.9751000 39.88000 0.6626000 0.3164000      1.179000  
1 1 1 7  11 49 o 15.94000 1.025000  15.28000 1.637000  16.61000 1.235000  -1.334000      2.051000  
1 1 1 7  11 50 o 49.08000 0.5936000 49.11000 0.8818000 49.06000 0.7948000 0.5059000E-01  1.187000  
1 1 1 7  11 51 o 11.69000 1.501000  10.45000 2.630000  12.92000 1.447000  -2.469000      3.002000  
1 1 1 7  11 52 o 26.80000 0.6553000 27.26000 0.9589000 26.35000 0.8933000 0.9024000      1.311000  
1 1 1 7  11 53 o 8.595000 1.973000  7.920000 2.886000  9.270000 2.691000  -1.351000      3.946000  
1 1 1 7  11 54 o 8.201000 2.133000  9.183000 3.270000  7.218000 2.740000  1.965000       4.266000  
1 1 1 7  11 55 o 13.33000 2.951000  ?        ?         13.33000 2.951000  ?              ?         
1 1 1 7  11 56 o 11.88000 3.490000  ?        ?         11.88000 3.490000  ?              ?         
1 1 1 7  11 57 o 36.83000 1.609000  ?        ?         36.83000 1.609000  ?              ?         
1 1 1 7  11 58 o 9.072000 3.514000  ?        ?         9.072000 3.514000  ?              ?         
1 1 1 7  12 0  o 95.13000 2.297000  95.13000 2.297000  95.13000 2.297000  -0.000000      0.000000  
1 1 1 7  12 1  o 89.97000 1.256000  90.37000 1.261000  89.58000 2.173000  0.7884000      2.513000  
1 1 1 7  12 2  o 122.6000 1.690000  121.6000 1.667000  123.7000 2.941000  -2.100000      3.381000  
1 1 1 7  12 3  o 195.0000 1.980000  196.6000 2.310000  193.3000 3.216000  3.299000       3.960000  
1 1 1 7  12 4  o 89.57000 1.222000  88.57000 1.073000  90.57000 2.196000  -1.997000      2.444000  
1 1 1 7  12 5  o 211.6000 2.747000  209.4000 2.196000  213.9000 5.036000  -4.537000      5.494000  
1 1 1 7  12 6  o 124.0000 1.235000  123.2000 1.308000  124.7000 2.096000  -1.443000      2.470000  
1 1 1 7  12 7  o 142.0000 1.399000  143.1000 1.512000  140.8000 2.354000  2.291000       2.798000  
1 1 1 7  12 8  o 256.2000 2.517000  255.9000 2.683000  256.6000 4.260000  -0.6880000     5.035000  
1 1 1 7  12 9  o 134.5000 1.333000  134.2000 1.422000  134.8000 2.256000  -0.6520000     2.667000  
1 1 1 7  12 10 o 157.2000 1.546000  158.5000 1.672000  155.9000 2.601000  2.590000       3.092000  
1 1 1 7  12 11 o 31.56000 0.4936000 30.19000 0.6702000 32.94000 0.7247000 -2.748000      0.9871000 
1 1 1 7  12 12 o 181.6000 1.555000  184.0000 1.936000  179.3000 2.435000  4.728000       3.111000  
1 1 1 7  12 13 o 182.2000 1.562000  183.1000 1.925000  181.2000 2.461000  1.973000       3.124000  
1 1 1 7  12 14 o 102.4000 1.002000  103.9000 1.440000  100.8000 1.395000  3.164000       2.005000  
1 1 1 7  12 15 o 165.5000 1.628000  166.6000 1.755000  164.4000 2.742000  2.253000       3.255000  
1 1 1 7  12 16 o 183.3000 1.798000  185.4000 1.952000  181.2000 3.021000  4.262000       3.597000  
1 1 1 7  12 17 o 25.70000 0.6111000 26.27000 0.7475000 25.12000 0.9670000 1.150000       1.222000  
1 1 1 7  12 18 o 88.21000 0.8968000 88.06000 0.9546000 88.36000 1.518000  -0.3038000     1.794000  
1 1 1 7  12 19 o 85.36000 0.8979000 86.93000 1.056000  83.79000 1.453000  3.138000       1.796000  
1 1 1 7  12 20 f 56.38000 0.6247000 57.65000 0.6813000 55.12000 1.047000  2.531000       1.249000  
1 1 1 7  12 21 o 68.72000 0.9637000 68.32000 0.7748000 69.12000 1.765000  -0.8047000     1.927000  
1 1 1 7  12 22 o 111.7000 1.092000  112.9000 1.564000  110.5000 1.526000  2.361000       2.185000  
1 1 1 7  12 23 o 40.78000 0.6300000 40.69000 1.020000  40.87000 0.7397000 -0.1763000     1.260000  
1 1 1 7  12 24 o 127.2000 1.237000  126.3000 1.745000  128.1000 1.754000  -1.756000      2.474000  
1 1 1 7  12 25 o 87.11000 1.233000  86.71000 2.139000  87.51000 1.226000  -0.8018000     2.465000  
1 1 1 7  12 26 o 16.32000 1.352000  14.99000 2.545000  17.65000 0.9149000 -2.659000      2.705000  
1 1 1 7  12 27 o 88.71000 0.9357000 87.93000 1.519000  89.48000 1.094000  -1.546000      1.871000  
1 1 1 7  12 28 o 29.87000 0.5612000 30.99000 0.8491000 28.76000 0.7341000 2.226000       1.122000  
1 1 1 7  12 29 o 117.7000 1.075000  117.0000 1.617000  118.4000 1.418000  -1.401000      2.151000  
1 1 1 7  12 30 o 64.38000 0.6210000 63.81000 0.9813000 64.96000 0.7614000 -1.156000      1.242000  
1 1 1 7  12 31 o 58.47000 0.5900000 58.17000 0.9345000 58.76000 0.7205000 -0.5887000     1.180000  
1 1 1 7  12 32 o 153.9000 1.335000  153.8000 2.112000  154.0000 1.635000  -0.2673000     2.671000  
1 1 1 7  12 33 o 49.24000 0.6049000 48.86000 1.018000  49.62000 0.6534000 -0.7690000     1.210000  
1 1 1 7  12 34 o 67.38000 0.6341000 66.99000 1.000000  67.78000 0.7799000 -0.7888000     1.268000  
1 1 1 7  12 35 o 49.32000 0.5210000 49.36000 0.8245000 49.29000 0.6373000 0.6509000E-01  1.042000  
1 1 1 7  12 36 o 19.56000 0.6574000 18.61000 1.078000  20.50000 0.7525000 -1.891000      1.315000  
1 1 1 7  12 37 o 36.33000 0.4877000 36.53000 0.7707000 36.13000 0.5978000 0.4014000      0.9753000 
1 1 1 7  12 38 o 24.80000 0.5564000 25.06000 0.8860000 24.55000 0.6732000 0.5077000      1.113000  
1 1 1 7  12 39 o 50.57000 0.5361000 50.36000 0.8461000 50.78000 0.6585000 -0.4162000     1.072000  
1 1 1 7  12 40 o 64.86000 0.7387000 64.99000 1.210000  64.73000 0.8479000 0.2593000      1.477000  
1 1 1 7  12 41 o 23.55000 0.5910000 23.98000 0.9313000 23.13000 0.7280000 0.8525000      1.182000  
1 1 1 7  12 42 o 57.13000 0.6853000 57.08000 1.124000  57.19000 0.7847000 -0.1020000     1.371000  
1 1 1 7  12 43 o 61.73000 0.7042000 62.22000 1.194000  61.25000 0.7474000 0.9614000      1.408000  
1 1 1 7  12 44 o 61.07000 0.6034000 61.18000 0.9535000 60.95000 0.7399000 0.2358000      1.207000  
1 1 1 7  12 45 o 18.36000 0.7516000 17.73000 1.206000  18.99000 0.8978000 -1.257000      1.503000  
1 1 1 7  12 46 o 20.48000 0.7464000 20.55000 1.080000  20.41000 1.031000  0.1363000      1.493000  
1 1 1 7  12 47 o 31.05000 0.5942000 31.59000 0.8649000 30.52000 0.8151000 1.068000       1.188000  
1 1 1 7  12 48 o 37.92000 0.5508000 37.21000 0.8462000 38.64000 0.7053000 -1.432000      1.102000  
1 1 1 7  12 49 o 19.16000 0.8400000 18.67000 1.367000  19.66000 0.9773000 -0.9921000     1.680000  
1 1 1 7  12 50 o 12.58000 1.319000  13.06000 1.989000  12.11000 1.734000  0.9433000      2.638000  
1 1 1 7  12 51 o 4.619000 1.481000  4.276000 2.006000  4.961000 2.179000  -0.6852000     2.962000  
1 1 1 7  12 52 o 19.94000 1.236000  20.87000 1.995000  19.01000 1.459000  1.864000       2.472000  
1 1 1 7  12 53 o 30.55000 1.010000  31.21000 1.661000  29.89000 1.149000  1.324000       2.020000  
1 1 1 7  12 54 o 18.77000 2.088000  ?        ?         18.77000 2.088000  ?              ?         
1 1 1 7  12 55 o 6.913000 2.994000  ?        ?         6.913000 2.994000  ?              ?         
1 1 1 7  12 56 o 8.437000 3.265000  ?        ?         8.437000 3.265000  ?              ?         
1 1 1 7  13 0  o 215.8000 3.584000  215.8000 3.584000  215.8000 3.584000  0.000000       0.000000  
1 1 1 7  13 1  o 138.4000 1.640000  136.8000 2.291000  140.1000 2.347000  -3.357000      3.279000  
1 1 1 7  13 2  o 57.70000 0.6942000 57.76000 1.081000  57.64000 0.8708000 0.1222000      1.388000  
1 1 1 7  13 3  o 104.4000 1.049000  103.3000 1.105000  105.5000 1.784000  -2.163000      2.099000  
1 1 1 7  13 4  o 292.7000 2.871000  293.7000 3.077000  291.7000 4.849000  1.998000       5.743000  
1 1 1 7  13 5  f 199.2000 2.595000  196.4000 2.063000  201.9000 4.763000  -5.482000      5.190000  
1 1 1 7  13 6  o 105.8000 1.385000  106.3000 1.136000  105.3000 2.525000  0.9947000      2.769000  
1 1 1 7  13 7  o 54.20000 0.6012000 54.76000 0.6543000 53.64000 1.009000  1.128000       1.202000  
1 1 1 7  13 8  o 80.01000 0.8146000 80.89000 0.8837000 79.13000 1.369000  1.763000       1.629000  
1 1 1 7  13 9  o 221.2000 2.176000  220.9000 2.318000  221.5000 3.684000  -0.5431000     4.353000  
1 1 1 7  13 10 o 93.96000 0.9777000 94.93000 1.144000  92.99000 1.586000  1.939000       1.955000  
1 1 1 7  13 11 o 102.5000 1.029000  102.0000 1.091000  103.1000 1.745000  -1.138000      2.058000  
1 1 1 7  13 12 o 153.2000 1.378000  156.2000 1.845000  150.3000 2.047000  5.900000       2.756000  
1 1 1 7  13 13 o 114.0000 1.135000  114.3000 1.218000  113.7000 1.917000  0.5810000      2.271000  
1 1 1 7  13 14 o 125.6000 1.086000  126.6000 1.342000  124.7000 1.708000  1.862000       2.172000  
1 1 1 7  13 15 o 155.8000 1.341000  155.8000 1.643000  155.7000 2.121000  0.1801000      2.683000  
1 1 1 7  13 16 o 69.53000 0.7104000 72.49000 1.040000  66.58000 0.9676000 5.906000       1.421000  
1 1 1 7  13 17 o 61.70000 0.6651000 62.26000 0.7185000 61.14000 1.119000  1.113000       1.330000  
1 1 1 7  13 18 o 123.2000 1.215000  126.2000 1.341000  120.3000 2.026000  5.858000       2.430000  
1 1 1 7  13 19 o 71.19000 0.7740000 71.36000 0.8977000 71.02000 1.261000  0.3399000      1.548000  
1 1 1 7  13 20 o 101.7000 1.019000  103.3000 1.110000  100.2000 1.708000  3.121000       2.037000  
1 1 1 7  13 21 o 164.8000 1.782000  164.2000 2.242000  165.5000 2.769000  -1.233000      3.563000  
1 1 1 7  13 22 o 76.75000 1.107000  ?        ?         76.75000 1.107000  ?              ?         
1 1 1 7  13 23 f 83.51000 0.8925000 84.30000 1.059000  82.73000 1.437000  1.566000       1.785000  
1 1 1 7  13 24 o 152.3000 1.803000  151.0000 2.534000  153.7000 2.566000  -2.657000      3.606000  
1 1 1 7  13 25 o 109.2000 1.309000  111.9000 1.908000  106.4000 1.793000  5.453000       2.618000  
1 1 1 7  13 26 o 89.83000 0.9474000 89.87000 1.550000  89.79000 1.090000  0.8287000E-01  1.895000  
1 1 1 7  13 27 o 47.26000 0.5911000 47.77000 1.004000  46.75000 0.6235000 1.025000       1.182000  
1 1 1 7  13 28 o 170.7000 1.748000  171.1000 2.861000  170.2000 2.010000  0.8876000      3.497000  
1 1 1 7  13 29 o 25.30000 0.7400000 25.06000 1.238000  25.54000 0.8103000 -0.4863000     1.480000  
1 1 1 7  13 30 o 33.97000 0.5732000 33.63000 0.8805000 34.32000 0.7342000 -0.6960000     1.146000  
1 1 1 7  13 31 o 114.2000 1.052000  114.2000 1.589000  114.1000 1.378000  0.1344000      2.104000  
1 1 1 7  13 32 o 24.60000 0.6027000 24.09000 0.9874000 25.12000 0.6914000 -1.023000      1.205000  
1 1 1 7  13 33 o 12.63000 0.9642000 12.99000 1.543000  12.26000 1.156000  0.7252000      1.928000  
1 1 1 7  13 34 o 50.25000 0.5259000 51.44000 0.8414000 49.06000 0.6313000 2.388000       1.052000  
1 1 1 7  13 35 o 22.66000 0.5695000 22.63000 0.9202000 22.70000 0.6712000 -0.6843000E-01 1.139000  
1 1 1 7  13 36 o 72.98000 0.6736000 72.84000 1.065000  73.12000 0.8253000 -0.2820000     1.347000  
1 1 1 7  13 37 o 50.23000 0.5298000 50.07000 0.8384000 50.40000 0.6480000 -0.3264000     1.060000  
1 1 1 7  13 38 o 62.48000 0.7172000 60.02000 1.158000  64.94000 0.8465000 -4.917000      1.434000  
1 1 1 7  13 39 o 25.87000 0.6515000 25.70000 1.082000  26.05000 0.7257000 -0.3536000     1.303000  
1 1 1 7  13 40 o 52.69000 0.5488000 52.35000 0.8666000 53.04000 0.6738000 -0.6901000     1.098000  
1 1 1 7  13 41 o 37.32000 0.6830000 ?        ?         37.32000 0.6830000 ?              ?         
1 1 1 7  13 42 o 44.56000 0.6275000 44.10000 1.034000  45.02000 0.7119000 -0.9174000     1.255000  
1 1 1 7  13 43 o 22.24000 0.6309000 23.12000 0.9809000 21.37000 0.7936000 1.746000       1.262000  
1 1 1 7  13 44 o 8.549000 1.452000  7.409000 2.363000  9.688000 1.688000  -2.279000      2.904000  
1 1 1 7  13 45 o 35.50000 0.5221000 35.83000 0.8204000 35.17000 0.6461000 0.6646000      1.044000  
1 1 1 7  13 46 o 10.90000 1.292000  10.58000 2.071000  11.22000 1.545000  -0.6315000     2.584000  
1 1 1 7  13 47 o 33.56000 0.5823000 33.30000 0.8555000 33.81000 0.7900000 -0.5085000     1.165000  
1 1 1 7  13 48 o 30.68000 0.6063000 30.36000 0.8881000 31.00000 0.8256000 -0.6474000     1.213000  
1 1 1 7  13 49 o 24.98000 0.6559000 24.84000 1.011000  25.13000 0.8363000 -0.2974000     1.312000  
1 1 1 7  13 50 f 32.53000 0.6179000 31.93000 0.9008000 33.12000 0.8459000 -1.185000      1.236000  
1 1 1 7  13 51 o 12.30000 2.186000  12.69000 2.908000  11.91000 3.265000  0.7880000      4.372000  
1 1 1 7  13 52 o 25.88000 1.216000  24.93000 1.676000  26.82000 1.763000  -1.886000      2.432000  
1 1 1 7  14 0  o 37.64000 0.8547000 37.64000 0.8547000 37.64000 0.8547000 -0.000000      0.000000  
1 1 1 7  14 1  o 86.01000 0.8483000 86.28000 1.202000  85.75000 1.198000  0.5324000      1.697000  
1 1 1 7  14 2  o 148.3000 1.427000  147.3000 2.005000  149.2000 2.031000  -1.840000      2.854000  
1 1 1 7  14 3  o 119.6000 1.083000  119.7000 1.419000  119.5000 1.637000  0.2087000      2.167000  
1 1 1 7  14 4  o 171.3000 1.693000  170.3000 1.796000  172.2000 2.870000  -1.848000      3.386000  
1 1 1 7  14 5  o 128.0000 1.317000  127.1000 1.504000  129.0000 2.162000  -1.943000      2.634000  
1 1 1 7  14 6  o 113.5000 1.482000  113.8000 1.210000  113.3000 2.705000  0.4944000      2.963000  
1 1 1 7  14 7  o 26.44000 0.7262000 27.02000 0.6567000 25.85000 1.295000  1.174000       1.452000  
1 1 1 7  14 8  o 88.29000 0.8920000 88.77000 0.9598000 87.81000 1.504000  0.9666000      1.784000  
1 1 1 7  14 9  o 7.914000 1.382000  9.583000 1.573000  6.244000 2.274000  3.339000       2.765000  
1 1 1 7  14 10 o 183.2000 1.813000  181.5000 1.912000  184.9000 3.081000  -3.400000      3.625000  
1 1 1 7  14 11 f 70.93000 0.7413000 70.15000 0.7849000 71.70000 1.258000  -1.551000      1.483000  
1 1 1 7  14 12 o 129.2000 1.123000  127.0000 1.345000  131.3000 1.797000  -4.308000      2.245000  
1 1 1 7  14 13 o 185.5000 1.594000  185.9000 1.956000  185.2000 2.517000  0.6840000      3.188000  
1 1 1 7  14 14 o 60.07000 0.6365000 59.33000 0.8978000 60.81000 0.9025000 -1.479000      1.273000  
1 1 1 7  14 15 o 45.03000 0.4805000 45.01000 0.5995000 45.05000 0.7510000 -0.3867000E-01 0.9609000 
1 1 1 7  14 16 o 97.50000 0.8579000 96.60000 1.041000  98.39000 1.364000  -1.788000      1.716000  
1 1 1 7  14 17 o 106.7000 0.9744000 107.3000 1.284000  106.2000 1.466000  1.104000       1.949000  
1 1 1 7  14 18 o 127.0000 1.148000  130.6000 1.550000  123.5000 1.695000  7.088000       2.297000  
1 1 1 7  14 19 o 162.8000 1.611000  162.4000 1.714000  163.3000 2.729000  -0.9218000     3.223000  
1 1 1 7  14 20 o 113.4000 1.237000  114.1000 1.572000  112.6000 1.910000  1.489000       2.474000  
1 1 1 7  14 21 o 55.25000 1.092000  55.25000 1.092000  ?        ?         ?              ?         
1 1 1 7  14 22 o 56.98000 0.6338000 59.23000 0.9315000 54.73000 0.8597000 4.502000       1.268000  
1 1 1 7  14 23 o 156.9000 1.856000  159.5000 2.673000  154.2000 2.575000  5.286000       3.711000  
1 1 1 7  14 24 o 67.86000 0.8694000 69.65000 1.275000  66.07000 1.182000  3.576000       1.739000  
1 1 1 7  14 25 o 150.5000 1.362000  151.3000 2.069000  149.8000 1.771000  1.548000       2.723000  
1 1 1 7  14 26 o 94.86000 0.8808000 94.82000 1.336000  94.90000 1.148000  -0.7217000E-01 1.762000  
1 1 1 7  14 27 o 78.04000 0.8370000 77.00000 1.361000  79.07000 0.9751000 -2.071000      1.674000  
1 1 1 7  14 28 o 120.5000 1.243000  119.6000 2.022000  121.5000 1.447000  -1.911000      2.486000  
1 1 1 7  14 29 o 31.68000 0.6829000 30.43000 1.070000  32.92000 0.8491000 -2.490000      1.366000  
1 1 1 7  14 30 o 115.6000 1.200000  114.8000 1.950000  116.4000 1.400000  -1.567000      2.400000  
1 1 1 7  14 31 o 75.13000 0.7259000 74.00000 1.085000  76.26000 0.9648000 -2.259000      1.452000  
1 1 1 7  14 32 o 52.36000 0.6645000 51.38000 1.017000  53.35000 0.8554000 -1.973000      1.329000  
1 1 1 7  14 33 o 17.52000 0.8720000 15.88000 1.579000  19.16000 0.7405000 -3.288000      1.744000  
1 1 1 7  14 34 o 38.88000 0.4789000 39.19000 0.7647000 38.57000 0.5768000 0.6169000      0.9578000 
1 1 1 7  14 35 o 69.84000 0.6493000 69.61000 1.028000  70.06000 0.7941000 -0.4460000     1.299000  
1 1 1 7  14 36 o 6.055000 1.492000  6.448000 2.260000  5.661000 1.948000  0.7875000      2.984000  
1 1 1 7  14 37 o 55.88000 0.5592000 55.76000 0.8857000 56.00000 0.6829000 -0.2364000     1.118000  
1 1 1 7  14 38 o 55.64000 0.6706000 56.05000 1.103000  55.23000 0.7628000 0.8204000      1.341000  
1 1 1 7  14 39 o 42.96000 0.5071000 42.99000 0.8054000 42.93000 0.6163000 0.6785000E-01  1.014000  
1 1 1 7  14 40 o 29.27000 0.6250000 29.67000 1.038000  28.87000 0.6962000 0.7999000      1.250000  
1 1 1 7  14 41 o 21.86000 0.6687000 22.12000 1.049000  21.61000 0.8303000 0.5072000      1.337000  
1 1 1 7  14 42 o 30.82000 0.5294000 30.87000 0.8428000 30.78000 0.6408000 0.8964000E-01  1.059000  
1 1 1 7  14 43 o 13.77000 0.9395000 15.01000 1.387000  12.53000 1.267000  2.473000       1.879000  
1 1 1 7  14 44 o 27.72000 0.5605000 28.29000 0.8794000 27.15000 0.6951000 1.145000       1.121000  
1 1 1 7  14 45 o 19.91000 0.7252000 19.36000 1.166000  20.46000 0.8625000 -1.104000      1.450000  
1 1 1 7  14 46 f 21.22000 0.6972000 21.01000 1.104000  21.43000 0.8521000 -0.4203000     1.394000  
1 1 1 7  14 47 o 37.01000 0.5360000 37.04000 0.8419000 36.98000 0.6636000 0.5979000E-01  1.072000  
1 1 1 7  14 48 o 37.21000 0.5986000 36.87000 0.8573000 37.55000 0.8355000 -0.6753000     1.197000  
1 1 1 7  14 49 o 33.26000 0.7472000 32.79000 1.022000  33.74000 1.090000  -0.9520000     1.494000  
1 1 1 7  14 50 o 11.02000 2.204000  12.50000 2.891000  9.544000 3.326000  2.954000       4.407000  
1 1 1 7  14 51 o 15.45000 1.777000  14.81000 2.463000  16.08000 2.560000  -1.271000      3.553000  
1 1 1 7  15 0  o 11.01000 1.147000  11.01000 1.147000  11.01000 1.147000  0.000000       0.000000  
1 1 1 7  15 1  o 97.77000 0.8951000 98.11000 1.357000  97.43000 1.167000  0.6789000      1.790000  
1 1 1 7  15 2  o 166.8000 1.604000  166.8000 2.268000  166.8000 2.268000  -0.3154000E-01 3.207000  
1 1 1 7  15 3  o 229.1000 2.198000  227.5000 3.086000  230.8000 3.131000  -3.285000      4.396000  
1 1 1 7  15 4  o 112.6000 1.024000  112.6000 1.339000  112.7000 1.548000  -0.1521000     2.047000  
1 1 1 7  15 5  o 48.68000 0.9616000 48.68000 0.9616000 ?        ?         ?              ?         
1 1 1 7  15 6  o 67.04000 0.7288000 67.13000 0.8396000 66.94000 1.191000  0.1975000      1.458000  
1 1 1 7  15 7  o 42.15000 0.7224000 41.96000 0.6364000 42.34000 1.297000  -0.3759000     1.445000  
1 1 1 7  15 8  o 99.78000 1.333000  101.2000 1.213000  98.38000 2.374000  2.812000       2.666000  
1 1 1 7  15 9  o 150.5000 1.495000  148.6000 1.568000  152.4000 2.546000  -3.810000      2.990000  
1 1 1 7  15 10 o 71.64000 0.7420000 72.26000 0.8014000 71.02000 1.249000  1.234000       1.484000  
1 1 1 7  15 11 o 181.5000 1.778000  183.9000 1.937000  179.0000 2.981000  4.981000       3.555000  
1 1 1 7  15 12 o 132.2000 1.352000  134.0000 1.589000  130.5000 2.188000  3.497000       2.704000  
1 1 1 7  15 13 o 94.69000 0.8724000 94.38000 1.140000  95.00000 1.321000  -0.6134000     1.745000  
1 1 1 7  15 14 o 118.0000 1.026000  117.6000 1.252000  118.3000 1.625000  -0.7683000     2.051000  
1 1 1 7  15 15 o 54.86000 0.5599000 54.97000 0.7411000 54.76000 0.8394000 0.2027000      1.120000  
1 1 1 7  15 16 o 69.62000 0.6396000 69.61000 0.7888000 69.63000 1.007000  -0.1581000E-01 1.279000  
1 1 1 7  15 17 o 136.9000 1.182000  138.1000 1.463000  135.8000 1.857000  2.309000       2.364000  
1 1 1 7  15 18 o 138.6000 1.199000  139.2000 1.476000  138.0000 1.888000  1.142000       2.397000  
1 1 1 7  15 19 o 187.0000 1.799000  190.9000 2.597000  183.1000 2.491000  7.816000       3.598000  
1 1 1 7  15 20 o 93.23000 1.039000  97.51000 1.659000  88.95000 1.251000  8.559000       2.077000  
1 1 1 7  15 21 o 93.00000 0.9788000 93.51000 1.139000  92.49000 1.593000  1.025000       1.958000  
1 1 1 7  15 22 o 203.8000 2.185000  207.8000 2.829000  199.9000 3.330000  7.894000       4.369000  
1 1 1 7  15 23 o 56.24000 0.7650000 57.39000 1.137000  55.09000 1.023000  2.303000       1.530000  
1 1 1 7  15 24 o 73.41000 0.9344000 73.78000 1.338000  73.04000 1.305000  0.7387000      1.869000  
1 1 1 7  15 25 o 125.2000 1.218000  126.6000 1.744000  123.9000 1.702000  2.768000       2.437000  
1 1 1 7  15 26 o 35.70000 0.6242000 35.95000 0.9891000 35.45000 0.7617000 0.4987000      1.248000  
1 1 1 7  15 27 o 12.61000 1.199000  11.11000 2.131000  14.10000 1.097000  -2.985000      2.397000  
1 1 1 7  15 28 o 128.1000 1.168000  128.4000 1.773000  127.9000 1.523000  0.4634000      2.337000  
1 1 1 7  15 29 o 110.5000 1.150000  110.3000 1.877000  110.8000 1.328000  -0.5059000     2.300000  
1 1 1 7  15 30 o 123.1000 1.270000  122.2000 2.067000  124.0000 1.478000  -1.788000      2.541000  
1 1 1 7  15 31 o 68.29000 0.7222000 67.61000 1.216000  68.98000 0.7790000 -1.368000      1.444000  
1 1 1 7  15 32 f 85.78000 0.9106000 86.05000 1.489000  85.51000 1.049000  0.5419000      1.821000  
1 1 1 7  15 33 o 27.33000 0.5898000 27.61000 0.9599000 27.05000 0.6855000 0.5634000      1.180000  
1 1 1 7  15 34 o 64.76000 0.6426000 64.95000 0.9744000 64.56000 0.8382000 0.3876000      1.285000  
1 1 1 7  15 35 o 41.27000 0.4907000 41.21000 0.7844000 41.33000 0.5897000 -0.1204000     0.9813000 
1 1 1 7  15 36 f 18.63000 0.6648000 18.82000 1.086000  18.45000 0.7668000 0.3668000      1.330000  
1 1 1 7  15 37 o 12.19000 1.139000  13.47000 1.830000  10.90000 1.356000  2.570000       2.278000  
1 1 1 7  15 38 o 19.42000 0.6636000 19.07000 1.083000  19.76000 0.7674000 -0.6882000     1.327000  
1 1 1 7  15 39 o 24.73000 0.6852000 25.21000 1.150000  24.25000 0.7452000 0.9559000      1.370000  
1 1 1 7  15 40 o 25.12000 0.6047000 24.61000 0.9554000 25.62000 0.7413000 -1.011000      1.209000  
1 1 1 7  15 41 o 46.31000 0.5244000 46.26000 0.8328000 46.37000 0.6376000 -0.1048000     1.049000  
1 1 1 7  15 42 o 20.00000 0.6867000 19.92000 1.100000  20.09000 0.8223000 -0.1715000     1.373000  
1 1 1 7  15 43 o 22.84000 0.6326000 21.83000 1.020000  23.86000 0.7485000 -2.030000      1.265000  
1 1 1 7  15 44 o 21.47000 0.6730000 21.41000 1.070000  21.52000 0.8171000 -0.1022000     1.346000  
1 1 1 7  15 45 o 22.61000 0.6610000 22.49000 1.041000  22.73000 0.8152000 -0.2445000     1.322000  
1 1 1 7  15 46 o 14.65000 0.9564000 14.19000 1.546000  15.10000 1.127000  -0.9177000     1.913000  
1 1 1 7  15 47 o 14.04000 1.283000  12.43000 1.821000  15.66000 1.808000  -3.231000      2.566000  
1 1 1 7  15 48 o 30.01000 0.7730000 29.83000 1.049000  30.19000 1.135000  -0.3654000     1.546000  
1 1 1 7  15 49 o 15.52000 1.820000  15.34000 2.546000  15.70000 2.600000  -0.3518000     3.639000  
1 1 1 7  15 50 o 23.56000 1.294000  24.39000 1.656000  22.72000 1.989000  1.673000       2.588000  
1 1 1 7  16 0  o 160.3000 1.888000  160.3000 1.888000  160.3000 1.888000  0.000000       0.000000  
1 1 1 7  16 1  o 113.3000 0.9522000 113.5000 1.349000  113.1000 1.344000  0.4211000      1.904000  
1 1 1 7  16 2  o 40.06000 0.5597000 40.13000 0.8714000 39.98000 0.7028000 0.1461000      1.119000  
1 1 1 7  16 3  o 85.49000 0.8443000 84.91000 1.185000  86.07000 1.202000  -1.155000      1.689000  
1 1 1 7  16 4  o 42.53000 0.5133000 43.58000 0.7297000 41.48000 0.7222000 2.106000       1.027000  
1 1 1 7  16 5  o 86.46000 0.9095000 85.59000 1.036000  87.33000 1.495000  -1.742000      1.819000  
1 1 1 7  16 6  o 91.50000 0.9314000 90.10000 0.9738000 92.90000 1.588000  -2.797000      1.863000  
1 1 1 7  16 7  o 64.57000 0.7148000 64.01000 0.8158000 65.13000 1.174000  -1.112000      1.430000  
1 1 1 7  16 8  o 238.0000 3.088000  237.5000 2.493000  238.5000 5.650000  -0.9982000     6.176000  
1 1 1 7  16 9  o 94.69000 0.9507000 95.54000 1.029000  93.84000 1.599000  1.706000       1.901000  
1 1 1 7  16 10 o 86.57000 0.9562000 88.37000 1.238000  84.77000 1.458000  3.598000       1.912000  
1 1 1 7  16 11 o 185.5000 1.891000  186.1000 2.189000  185.0000 3.084000  1.028000       3.782000  
1 1 1 7  16 12 o 103.9000 1.040000  104.1000 1.115000  103.7000 1.756000  0.3853000      2.080000  
1 1 1 7  16 13 o 69.78000 0.6390000 71.03000 0.7983000 68.53000 0.9980000 2.498000       1.278000  
1 1 1 7  16 14 o 36.56000 0.4708000 35.53000 0.6028000 37.60000 0.7235000 -2.070000      0.9417000 
1 1 1 7  16 15 o 46.94000 0.5308000 46.06000 0.7121000 47.83000 0.7874000 -1.769000      1.062000  
1 1 1 7  16 16 o 110.5000 0.9648000 111.8000 1.201000  109.3000 1.510000  2.489000       1.930000  
1 1 1 7  16 17 o 78.58000 0.7168000 77.91000 0.8775000 79.26000 1.134000  -1.345000      1.434000  
1 1 1 7  16 18 o 103.1000 1.010000  103.2000 1.429000  103.1000 1.428000  0.9413000E-01  2.021000  
1 1 1 7  16 19 o 121.7000 1.182000  124.8000 1.713000  118.5000 1.630000  6.314000       2.365000  
1 1 1 7  16 20 o 101.2000 0.8861000 103.0000 1.110000  99.47000 1.382000  3.555000       1.772000  
1 1 1 7  16 21 f 127.1000 1.306000  127.5000 1.519000  126.7000 2.124000  0.8221000      2.611000  
1 1 1 7  16 22 o 134.4000 1.217000  136.0000 1.622000  132.9000 1.813000  3.109000       2.433000  
1 1 1 7  16 23 f 106.2000 0.9740000 106.6000 1.482000  105.8000 1.264000  0.8793000      1.948000  
1 1 1 7  16 24 o 76.07000 0.7755000 76.67000 1.117000  75.46000 1.076000  1.206000       1.551000  
1 1 1 7  16 25 o 67.52000 0.6687000 68.08000 1.025000  66.96000 0.8595000 1.119000       1.337000  
1 1 1 7  16 26 o 81.24000 0.8327000 83.36000 1.206000  79.12000 1.148000  4.234000       1.665000  
1 1 1 7  16 27 o 80.92000 0.8698000 79.49000 1.409000  82.35000 1.020000  -2.865000      1.740000  
1 1 1 7  16 28 o 17.26000 1.074000  15.29000 1.949000  19.22000 0.8998000 -3.927000      2.147000  
1 1 1 7  16 29 o 101.1000 0.8944000 102.2000 1.429000  99.90000 1.076000  2.351000       1.789000  
1 1 1 7  16 30 o 20.21000 0.6244000 20.11000 1.022000  20.31000 0.7170000 -0.1944000     1.249000  
1 1 1 7  16 31 o 19.66000 0.6993000 19.50000 1.197000  19.81000 0.7231000 -0.3147000     1.399000  
1 1 1 7  16 32 o 42.39000 0.5677000 43.50000 0.9450000 41.29000 0.6295000 2.205000       1.135000  
1 1 1 7  16 33 o 95.46000 0.9686000 95.80000 1.641000  95.13000 1.029000  0.6651000      1.937000  
1 1 1 7  16 34 o 66.99000 0.7429000 67.33000 1.214000  66.65000 0.8571000 0.6877000      1.486000  
1 1 1 7  16 35 o 14.75000 0.8673000 14.46000 1.374000  15.03000 1.058000  -0.5705000     1.735000  
1 1 1 7  16 36 o 17.39000 0.9222000 16.32000 1.539000  18.46000 1.017000  -2.140000      1.844000  
1 1 1 7  16 37 o 35.29000 0.4996000 34.46000 0.8068000 36.13000 0.5894000 -1.677000      0.9991000 
1 1 1 7  16 38 o 43.39000 0.6160000 42.69000 1.027000  44.10000 0.6808000 -1.406000      1.232000  
1 1 1 7  16 39 o 23.42000 0.6091000 22.99000 1.001000  23.85000 0.6942000 -0.8630000     1.218000  
1 1 1 7  16 40 f 40.27000 0.5056000 40.39000 0.8066000 40.15000 0.6097000 0.2352000      1.011000  
1 1 1 7  16 41 o 15.89000 0.8361000 15.45000 1.360000  16.32000 0.9723000 -0.8685000     1.672000  
1 1 1 7  16 42 o 48.63000 0.5431000 48.57000 0.8629000 48.69000 0.6596000 -0.1245000     1.086000  
1 1 1 7  16 43 o 4.751000 1.473000  5.727000 2.333000  3.774000 1.798000  1.954000       2.945000  
1 1 1 7  16 44 o 30.03000 0.6034000 29.37000 0.9019000 30.68000 0.8019000 -1.315000      1.207000  
1 1 1 7  16 45 o 6.718000 1.786000  6.976000 2.459000  6.460000 2.592000  0.5158000      3.573000  
1 1 1 7  16 46 o 21.22000 0.9231000 21.46000 1.239000  20.98000 1.369000  0.4805000      1.846000  
1 1 1 7  16 47 o 35.30000 0.7273000 34.75000 1.011000  35.85000 1.046000  -1.102000      1.455000  
1 1 1 7  16 48 o 9.273000 2.232000  10.20000 3.143000  8.341000 3.169000  1.864000       4.463000  
1 1 1 7  16 49 o 21.81000 1.353000  21.65000 1.837000  21.97000 1.987000  -0.3234000     2.706000  
1 1 1 7  17 0  o 140.8000 1.665000  140.8000 1.665000  140.8000 1.665000  -0.000000      0.000000  
1 1 1 7  17 1  f 96.93000 0.8886000 97.03000 1.344000  96.84000 1.162000  0.1870000      1.777000  
1 1 1 7  17 2  o 185.6000 1.899000  183.7000 2.163000  187.4000 3.123000  -3.651000      3.799000  
1 1 1 7  17 3  o 85.73000 0.7937000 85.42000 1.198000  86.04000 1.041000  -0.6156000     1.587000  
1 1 1 7  17 4  o 162.8000 1.566000  160.2000 2.179000  165.4000 2.251000  -5.232000      3.132000  
1 1 1 7  17 5  o 73.28000 0.6945000 72.29000 0.8978000 74.27000 1.060000  -1.985000      1.389000  
1 1 1 7  17 6  o 96.84000 0.8914000 95.38000 1.147000  98.30000 1.365000  -2.926000      1.783000  
1 1 1 7  17 7  o 60.66000 0.7162000 61.96000 0.9167000 59.35000 1.101000  2.607000       1.432000  
1 1 1 7  17 8  o 104.5000 1.049000  104.2000 1.115000  104.7000 1.778000  -0.5328000     2.099000  
1 1 1 7  17 9  f 34.07000 0.7257000 33.66000 0.6517000 34.48000 1.297000  -0.8125000     1.451000  
1 1 1 7  17 10 o 151.4000 1.499000  150.9000 1.593000  151.9000 2.539000  -1.079000      2.997000  
1 1 1 7  17 11 o 84.18000 0.8606000 84.08000 0.9220000 84.29000 1.453000  -0.2070000     1.721000  
1 1 1 7  17 12 o 106.9000 1.070000  107.1000 1.148000  106.6000 1.806000  0.5643000      2.140000  
1 1 1 7  17 13 o 18.66000 1.031000  18.43000 1.612000  18.90000 1.287000  -0.4653000     2.063000  
1 1 1 7  17 14 o 137.7000 1.243000  141.0000 1.672000  134.3000 1.841000  6.688000       2.487000  
1 1 1 7  17 15 o 25.97000 0.5819000 26.16000 0.7818000 25.79000 0.8621000 0.3697000      1.164000  
1 1 1 7  17 16 o 127.1000 1.099000  129.0000 1.372000  125.2000 1.718000  3.828000       2.198000  
1 1 1 7  17 17 o 3.938000 1.299000  4.496000 2.031000  3.379000 1.618000  1.117000       2.597000  
1 1 1 7  17 18 f 123.3000 1.196000  124.8000 1.712000  121.8000 1.672000  3.074000       2.393000  
1 1 1 7  17 19 o 44.61000 0.4934000 44.94000 0.6379000 44.27000 0.7530000 0.6666000      0.9869000 
1 1 1 7  17 20 o 129.4000 1.329000  129.5000 1.540000  129.3000 2.166000  0.2596000      2.658000  
1 1 1 7  17 21 o 84.31000 0.8495000 86.49000 0.9521000 82.12000 1.407000  4.369000       1.699000  
1 1 1 7  17 22 o 40.31000 0.4845000 40.24000 0.7450000 40.39000 0.6197000 -0.1437000     0.9690000 
1 1 1 7  17 23 o 48.80000 0.5449000 50.23000 0.8627000 47.38000 0.6658000 2.843000       1.090000  
1 1 1 7  17 24 o 147.5000 1.336000  148.8000 2.039000  146.1000 1.727000  2.723000       2.673000  
1 1 1 7  17 25 o 70.89000 0.6687000 70.91000 1.070000  70.88000 0.8026000 0.3262000E-01  1.337000  
1 1 1 7  17 26 o 96.54000 0.8999000 97.53000 1.377000  95.56000 1.159000  1.965000       1.800000  
1 1 1 7  17 27 o 92.95000 0.8660000 92.60000 1.310000  93.30000 1.133000  -0.6959000     1.732000  
1 1 1 7  17 28 o 27.55000 0.5332000 27.79000 0.8504000 27.31000 0.6434000 0.4812000      1.066000  
1 1 1 7  17 29 o 47.33000 0.5302000 46.80000 0.8176000 47.85000 0.6753000 -1.049000      1.060000  
1 1 1 7  17 30 o 24.93000 0.6366000 24.84000 1.018000  25.02000 0.7642000 -0.1827000     1.273000  
1 1 1 7  17 31 o 29.17000 0.5683000 30.80000 0.9282000 27.54000 0.6559000 3.254000       1.137000  
1 1 1 7  17 32 o 13.64000 0.8889000 13.51000 1.460000  13.77000 1.015000  -0.2614000     1.778000  
1 1 1 7  17 33 o 33.30000 0.5478000 33.50000 0.9104000 33.10000 0.6094000 0.4055000      1.096000  
1 1 1 7  17 34 o 8.583000 1.443000  7.542000 2.468000  9.624000 1.498000  -2.081000      2.887000  
1 1 1 7  17 35 o 35.51000 0.7299000 34.91000 1.285000  36.11000 0.6923000 -1.192000      1.460000  
1 1 1 7  17 36 o 13.03000 1.008000  13.63000 1.703000  12.43000 1.081000  1.201000       2.017000  
1 1 1 7  17 37 o 64.81000 0.7829000 64.16000 1.223000  65.47000 0.9776000 -1.302000      1.566000  
1 1 1 7  17 38 o 22.88000 0.6462000 22.63000 1.010000  23.13000 0.8058000 -0.4901000     1.292000  
1 1 1 7  17 39 o 23.43000 0.6445000 23.23000 0.9978000 23.64000 0.8161000 -0.4090000     1.289000  
1 1 1 7  17 40 o 16.18000 0.8249000 16.83000 1.308000  15.53000 1.006000  1.299000       1.650000  
1 1 1 7  17 41 o 53.62000 0.5904000 53.30000 0.8884000 53.94000 0.7779000 -0.6383000     1.181000  
1 1 1 7  17 42 o 36.67000 0.5644000 37.00000 0.8488000 36.34000 0.7442000 0.6654000      1.129000  
1 1 1 7  17 43 o 30.79000 0.7186000 30.72000 0.8983000 30.86000 1.122000  -0.1364000     1.437000  
1 1 1 7  17 44 o 34.54000 0.7193000 33.24000 0.9890000 35.85000 1.045000  -2.609000      1.439000  
1 1 1 7  17 45 o 44.93000 0.7269000 44.60000 1.002000  45.26000 1.053000  -0.6596000     1.454000  
1 1 1 7  17 46 o 14.16000 1.383000  13.64000 1.947000  14.68000 1.966000  -1.047000      2.766000  
1 1 1 7  17 47 o 8.994000 2.226000  7.588000 3.066000  10.40000 3.227000  -2.812000      4.451000  
1 1 1 7  17 48 o 22.81000 1.269000  22.74000 1.731000  22.89000 1.856000  -0.1495000     2.538000  
1 1 1 7  18 0  o 76.99000 1.099000  76.99000 1.099000  76.99000 1.099000  -0.000000      0.000000  
1 1 1 7  18 1  o 35.33000 0.5283000 36.45000 0.8634000 34.21000 0.6090000 2.242000       1.057000  
1 1 1 7  18 2  o 51.84000 0.5309000 53.50000 0.7151000 50.17000 0.7849000 3.337000       1.062000  
1 1 1 7  18 3  o 125.5000 1.052000  125.4000 1.487000  125.5000 1.488000  -0.1113000     2.104000  
1 1 1 7  18 4  o 137.0000 1.238000  136.7000 1.866000  137.3000 1.628000  -0.6230000     2.476000  
1 1 1 7  18 5  f 148.6000 1.434000  147.2000 2.008000  150.1000 2.048000  -2.808000      2.868000  
1 1 1 7  18 6  o 159.1000 1.436000  157.7000 1.862000  160.4000 2.186000  -2.720000      2.872000  
1 1 1 7  18 7  o 38.94000 0.5765000 37.57000 0.6428000 40.31000 0.9572000 -2.746000      1.153000  
1 1 1 7  18 8  o 25.38000 0.5497000 25.00000 0.7494000 25.77000 0.8045000 -0.7673000     1.099000  
1 1 1 7  18 9  o 36.87000 0.6164000 34.89000 0.8431000 38.85000 0.8995000 -3.958000      1.233000  
1 1 1 7  18 10 o 78.93000 1.387000  78.93000 1.387000  ?        ?         ?              ?         
1 1 1 7  18 11 o 145.5000 1.494000  145.2000 1.721000  145.8000 2.444000  -0.6139000     2.989000  
1 1 1 7  18 12 o 126.8000 1.265000  126.3000 1.345000  127.4000 2.142000  -1.103000      2.529000  
1 1 1 7  18 13 o 25.95000 0.6390000 26.31000 0.8075000 25.59000 0.9906000 0.7204000      1.278000  
1 1 1 7  18 14 o 105.3000 0.9235000 104.9000 1.127000  105.6000 1.464000  -0.6888000     1.847000  
1 1 1 7  18 15 o 68.30000 0.6336000 68.19000 0.7811000 68.40000 0.9977000 -0.2126000     1.267000  
1 1 1 7  18 16 f 65.67000 0.6848000 66.13000 0.9778000 65.21000 0.9590000 0.9166000      1.370000  
1 1 1 7  18 17 o 144.2000 1.303000  145.2000 1.720000  143.3000 1.957000  1.917000       2.606000  
1 1 1 7  18 18 o 55.54000 0.5754000 54.89000 0.7676000 56.18000 0.8574000 -1.287000      1.151000  
1 1 1 7  18 19 o 81.56000 0.8607000 82.06000 1.016000  81.07000 1.390000  0.9898000      1.721000  
1 1 1 7  18 20 o 13.25000 0.8988000 12.91000 1.231000  13.58000 1.310000  -0.6736000     1.798000  
1 1 1 7  18 21 o 53.53000 0.6066000 55.33000 0.8972000 51.73000 0.8167000 3.598000       1.213000  
1 1 1 7  18 22 o 5.677000 1.472000  7.399000 2.386000  3.955000 1.725000  3.444000       2.945000  
1 1 1 7  18 23 o 59.32000 0.6123000 59.67000 0.9528000 58.97000 0.7693000 0.7017000      1.225000  
1 1 1 7  18 24 o 58.82000 0.6062000 57.15000 0.9260000 60.49000 0.7827000 -3.343000      1.212000  
1 1 1 7  18 25 o 49.79000 0.5309000 49.24000 0.8579000 50.35000 0.6258000 -1.116000      1.062000  
1 1 1 7  18 26 o 71.22000 0.6580000 71.20000 1.050000  71.24000 0.7933000 -0.4038000E-01 1.316000  
1 1 1 7  18 27 o 54.88000 0.5462000 54.89000 0.8809000 54.88000 0.6462000 0.1919000E-02  1.092000  
1 1 1 7  18 28 o 73.20000 0.6725000 73.96000 1.079000  72.43000 0.8030000 1.532000       1.345000  
1 1 1 7  18 29 o 62.93000 0.6273000 62.98000 0.9615000 62.88000 0.8058000 0.1090000      1.255000  
1 1 1 7  18 30 o 55.67000 0.5798000 56.67000 0.9007000 54.66000 0.7305000 2.001000       1.160000  
1 1 1 7  18 31 o 97.61000 0.9041000 98.00000 1.376000  97.22000 1.173000  0.7794000      1.808000  
1 1 1 7  18 32 o 28.71000 0.5308000 29.05000 0.8479000 28.37000 0.6388000 0.6815000      1.062000  
1 1 1 7  18 33 o 69.46000 0.6490000 69.13000 1.033000  69.79000 0.7864000 -0.6624000     1.298000  
1 1 1 7  18 34 o 53.27000 0.6462000 52.97000 1.076000  53.57000 0.7156000 -0.5959000     1.292000  
1 1 1 7  18 35 o 51.87000 0.6302000 52.57000 1.045000  51.17000 0.7054000 1.394000       1.260000  
1 1 1 7  18 36 o 73.71000 1.077000  73.62000 1.879000  73.80000 1.054000  -0.1774000     2.154000  
1 1 1 7  18 37 o 59.24000 0.6833000 58.79000 1.119000  59.68000 0.7853000 -0.8988000     1.367000  
1 1 1 7  18 38 o 66.61000 0.7436000 66.64000 1.219000  66.59000 0.8517000 0.4920000E-01  1.487000  
1 1 1 7  18 39 o 31.21000 0.5258000 31.21000 0.8570000 31.22000 0.6093000 -0.4606000E-02 1.052000  
1 1 1 7  18 40 o 45.17000 0.6053000 44.28000 0.8510000 46.06000 0.8610000 -1.783000      1.211000  
1 1 1 7  18 41 o 38.18000 0.6637000 38.10000 0.8392000 38.25000 1.028000  -0.1509000     1.327000  
1 1 1 7  18 42 o 30.43000 0.7540000 31.66000 1.011000  29.21000 1.119000  2.446000       1.508000  
1 1 1 7  18 43 o 19.39000 0.9952000 18.80000 1.356000  19.98000 1.458000  -1.184000      1.990000  
1 1 1 7  18 44 o 7.475000 1.885000  7.009000 2.606000  7.941000 2.724000  -0.9315000     3.770000  
1 1 1 7  18 45 o 7.221000 1.873000  6.390000 2.547000  8.053000 2.746000  -1.663000      3.746000  
1 1 1 7  18 46 o 40.81000 1.022000  40.52000 1.406000  41.10000 1.484000  -0.5822000     2.045000  
1 1 1 7  18 47 o 27.52000 1.146000  28.65000 1.504000  26.40000 1.729000  2.252000       2.292000  
1 1 1 7  19 0  o 108.8000 1.305000  108.8000 1.305000  108.8000 1.305000  0.000000       0.000000  
1 1 1 7  19 1  o 144.7000 1.211000  144.1000 1.706000  145.2000 1.720000  -1.047000      2.422000  
1 1 1 7  19 2  o 177.7000 1.479000  178.1000 2.097000  177.2000 2.086000  0.9019000      2.958000  
1 1 1 7  19 3  o 76.72000 1.094000  ?        ?         76.72000 1.094000  ?              ?         
1 1 1 7  19 4  o 92.70000 1.303000  93.80000 2.271000  91.60000 1.279000  2.199000       2.606000  
1 1 1 7  19 5  o 63.01000 0.6670000 63.91000 0.9584000 62.11000 0.9279000 1.802000       1.334000  
1 1 1 7  19 6  o 116.8000 1.138000  117.4000 1.617000  116.3000 1.603000  1.109000       2.277000  
1 1 1 7  19 7  o 127.1000 1.156000  125.4000 1.490000  128.8000 1.767000  -3.401000      2.312000  
1 1 1 7  19 8  o 110.8000 1.217000  109.3000 1.518000  112.3000 1.903000  -2.990000      2.434000  
1 1 1 7  19 9  o 219.4000 1.970000  221.0000 2.601000  217.8000 2.960000  3.261000       3.940000  
1 1 1 7  19 10 o 204.6000 1.835000  208.8000 2.457000  200.4000 2.727000  8.404000       3.670000  
1 1 1 7  19 11 o 152.8000 1.377000  154.7000 1.828000  151.0000 2.059000  3.685000       2.753000  
1 1 1 7  19 12 o 92.53000 0.9702000 92.78000 1.125000  92.28000 1.581000  0.4926000      1.940000  
1 1 1 7  19 13 o 96.06000 1.008000  95.17000 1.152000  96.94000 1.654000  -1.772000      2.016000  
1 1 1 7  19 14 o 78.36000 0.9661000 77.94000 1.359000  78.78000 1.373000  -0.8460000     1.932000  
1 1 1 7  19 15 o 83.80000 0.8357000 85.55000 1.204000  82.06000 1.159000  3.493000       1.671000  
1 1 1 7  19 16 o 100.5000 0.9217000 102.7000 1.237000  98.39000 1.367000  4.309000       1.843000  
1 1 1 7  19 17 o 30.07000 0.5190000 30.74000 0.7249000 29.39000 0.7429000 1.352000       1.038000  
1 1 1 7  19 18 f 105.9000 1.100000  105.3000 1.267000  106.6000 1.799000  -1.306000      2.201000  
1 1 1 7  19 19 o 13.09000 0.9598000 12.20000 1.535000  13.97000 1.153000  -1.765000      1.920000  
1 1 1 7  19 20 o 69.96000 0.6801000 69.40000 0.8963000 70.53000 1.023000  -1.125000      1.360000  
1 1 1 7  19 21 o 79.57000 0.7174000 82.26000 0.9185000 76.88000 1.102000  5.374000       1.435000  
1 1 1 7  19 22 o 61.66000 0.5806000 61.75000 0.8515000 61.58000 0.7895000 0.1638000      1.161000  
1 1 1 7  19 23 o 99.35000 0.9172000 100.1000 1.400000  98.63000 1.185000  1.439000       1.834000  
1 1 1 7  19 24 o 9.568000 1.253000  9.190000 2.213000  9.946000 1.175000  -0.7555000     2.506000  
1 1 1 7  19 25 o 37.90000 0.4688000 38.05000 0.7740000 37.75000 0.5290000 0.3053000      0.9375000 
1 1 1 7  19 26 o 87.74000 0.7816000 87.77000 1.241000  87.72000 0.9505000 0.5465000E-01  1.563000  
1 1 1 7  19 27 o 52.07000 0.5277000 51.39000 0.8509000 52.75000 0.6244000 -1.360000      1.055000  
1 1 1 7  19 28 o 22.45000 0.7266000 21.45000 1.346000  23.45000 0.5475000 -2.006000      1.453000  
1 1 1 7  19 29 f 34.05000 0.5095000 32.37000 0.8107000 35.74000 0.6175000 -3.367000      1.019000  
1 1 1 7  19 30 o 28.55000 0.6239000 27.82000 1.128000  29.27000 0.5333000 -1.447000      1.248000  
1 1 1 7  19 31 o 43.91000 0.5984000 43.31000 0.9559000 44.52000 0.7202000 -1.208000      1.197000  
1 1 1 7  19 32 o 30.61000 0.5265000 30.30000 0.8472000 30.92000 0.6254000 -0.6249000     1.053000  
1 1 1 7  19 33 o 22.38000 0.7680000 20.80000 1.343000  23.96000 0.7455000 -3.165000      1.536000  
1 1 1 7  19 34 o 30.16000 0.5363000 30.64000 0.8613000 29.67000 0.6393000 0.9729000      1.073000  
1 1 1 7  19 35 o 34.67000 0.6483000 33.27000 1.078000  36.07000 0.7198000 -2.799000      1.297000  
1 1 1 7  19 36 o 31.13000 0.5186000 32.03000 0.8645000 30.23000 0.5732000 1.803000       1.037000  
1 1 1 7  19 37 o 28.22000 0.5576000 27.98000 0.9053000 28.45000 0.6513000 -0.4706000     1.115000  
1 1 1 7  19 38 o 29.36000 0.5464000 29.64000 0.8769000 29.08000 0.6521000 0.5596000      1.093000  
1 1 1 7  19 39 o 28.74000 0.7505000 28.00000 1.044000  29.49000 1.078000  -1.490000      1.501000  
1 1 1 7  19 40 o 28.42000 0.7681000 27.66000 1.074000  29.18000 1.098000  -1.521000      1.536000  
1 1 1 7  19 41 f 13.23000 1.403000  11.97000 2.056000  14.49000 1.910000  -2.510000      2.806000  
1 1 1 7  19 42 o 6.321000 1.801000  6.123000 2.487000  6.519000 2.606000  -0.3957000     3.602000  
1 1 1 7  19 43 o 17.51000 1.079000  17.35000 1.480000  17.68000 1.571000  -0.3350000     2.159000  
1 1 1 7  19 44 o 18.85000 1.034000  19.37000 1.374000  18.32000 1.544000  1.055000       2.067000  
1 1 1 7  19 45 o 11.98000 2.176000  12.89000 2.885000  11.07000 3.257000  1.820000       4.351000  
1 1 1 7  19 46 o 20.02000 1.441000  20.72000 1.887000  19.32000 2.179000  1.400000       2.883000  
1 1 1 7  20 0  o 28.38000 0.7877000 28.38000 0.7877000 28.38000 0.7877000 0.000000       0.000000  
1 1 1 7  20 1  o 126.8000 1.065000  127.4000 1.514000  126.2000 1.499000  1.186000       2.130000  
1 1 1 7  20 2  o 46.24000 0.6968000 45.99000 0.9860000 46.49000 0.9848000 -0.5031000     1.394000  
1 1 1 7  20 3  o 53.02000 0.5081000 53.32000 0.7218000 52.71000 0.7155000 0.6151000      1.016000  
1 1 1 7  20 4  o 128.9000 1.081000  128.1000 1.521000  129.6000 1.536000  -1.518000      2.162000  
1 1 1 7  20 5  o 49.05000 0.6112000 49.80000 1.014000  48.30000 0.6823000 1.500000       1.222000  
1 1 1 7  20 6  o 84.35000 1.165000  86.16000 2.102000  82.54000 1.007000  3.621000       2.331000  
1 1 1 7  20 7  o 113.4000 1.664000  114.0000 2.730000  112.8000 1.905000  1.121000       3.329000  
1 1 1 7  20 8  o 66.89000 0.7353000 66.87000 0.8538000 66.91000 1.197000  -0.3188000E-01 1.471000  
1 1 1 7  20 9  o 116.4000 1.203000  117.4000 1.399000  115.5000 1.956000  1.876000       2.405000  
1 1 1 7  20 10 o 158.3000 1.427000  159.5000 1.883000  157.2000 2.144000  2.247000       2.853000  
1 1 1 7  20 11 f 12.10000 1.017000  13.23000 1.317000  10.96000 1.550000  2.266000       2.034000  
1 1 1 7  20 12 o 119.8000 1.087000  120.7000 1.437000  118.8000 1.631000  1.867000       2.174000  
1 1 1 7  20 13 o 50.14000 0.6423000 50.16000 0.8082000 50.12000 0.9986000 0.4663000E-01  1.285000  
1 1 1 7  20 14 o 85.22000 0.9461000 85.69000 1.472000  84.76000 1.190000  0.9330000      1.892000  
1 1 1 7  20 15 o 68.04000 0.7074000 67.43000 1.000000  68.65000 1.001000  -1.224000      1.415000  
1 1 1 7  20 16 o 67.88000 0.7855000 67.94000 1.014000  67.83000 1.200000  0.1068000      1.571000  
1 1 1 7  20 17 o 116.7000 1.274000  115.7000 1.603000  117.6000 1.980000  -1.986000      2.547000  
1 1 1 7  20 18 o 50.26000 0.5609000 49.35000 0.7557000 51.17000 0.8289000 -1.815000      1.122000  
1 1 1 7  20 19 o 62.24000 0.6732000 62.22000 0.9715000 62.26000 0.9323000 -0.3654000E-01 1.346000  
1 1 1 7  20 20 o 46.11000 0.5018000 46.41000 0.6456000 45.81000 0.7684000 0.6023000      1.004000  
1 1 1 7  20 21 o 26.05000 0.4932000 26.63000 0.6780000 25.48000 0.7164000 1.153000       0.9864000 
1 1 1 7  20 22 o 39.79000 0.6081000 38.33000 1.057000  41.25000 0.6010000 -2.920000      1.216000  
1 1 1 7  20 23 o 32.36000 0.5590000 31.32000 0.9726000 33.40000 0.5513000 -2.080000      1.118000  
1 1 1 7  20 24 o 32.73000 0.4737000 32.72000 0.7769000 32.74000 0.5420000 -0.2495000E-01 0.9473000 
1 1 1 7  20 25 o 7.448000 1.330000  7.135000 2.312000  7.762000 1.314000  -0.6265000     2.659000  
1 1 1 7  20 26 o 63.86000 0.5994000 64.72000 0.9657000 63.00000 0.7103000 1.723000       1.199000  
1 1 1 7  20 27 o 55.63000 0.6240000 56.21000 1.072000  55.04000 0.6393000 1.174000       1.248000  
1 1 1 7  20 28 o 59.53000 0.5712000 59.33000 0.9166000 59.72000 0.6819000 -0.3873000     1.142000  
1 1 1 7  20 29 o 9.898000 1.170000  9.559000 2.108000  10.24000 1.015000  -0.6769000     2.340000  
1 1 1 7  20 30 o 22.09000 0.5572000 22.92000 0.9584000 21.25000 0.5685000 1.671000       1.114000  
1 1 1 7  20 31 o 17.79000 0.6802000 18.05000 1.178000  17.53000 0.6804000 0.5237000      1.360000  
1 1 1 7  20 32 o 16.27000 0.9003000 16.52000 1.639000  16.02000 0.7453000 0.4971000      1.801000  
1 1 1 7  20 33 o 30.69000 0.5018000 31.30000 0.8551000 30.08000 0.5253000 1.229000       1.004000  
1 1 1 7  20 34 o 23.00000 0.7540000 22.48000 1.370000  23.52000 0.6299000 -1.048000      1.508000  
1 1 1 7  20 35 o 86.29000 0.8143000 86.11000 1.237000  86.48000 1.060000  -0.3642000     1.629000  
1 1 1 7  20 36 o 11.53000 1.232000  10.57000 2.153000  12.49000 1.198000  -1.923000      2.464000  
1 1 1 7  20 37 o 28.68000 0.7051000 28.07000 0.9310000 29.28000 1.059000  -1.213000      1.410000  
1 1 1 7  20 38 o 8.880000 1.840000  9.293000 2.522000  8.466000 2.680000  0.8268000      3.680000  
1 1 1 7  20 39 o 28.04000 0.7803000 26.71000 1.098000  29.36000 1.109000  -2.648000      1.561000  
1 1 1 7  20 40 o 37.23000 0.7042000 37.59000 0.9671000 36.86000 1.024000  0.7367000      1.408000  
1 1 1 7  20 41 o 40.98000 0.7097000 40.34000 0.9786000 41.62000 1.028000  -1.281000      1.419000  
1 1 1 7  20 42 o 8.437000 1.871000  8.116000 2.625000  8.759000 2.667000  -0.6430000     3.742000  
1 1 1 7  20 43 o 10.22000 1.801000  10.41000 2.456000  10.02000 2.634000  0.3870000      3.602000  
1 1 1 7  20 44 o 22.31000 1.274000  23.16000 1.697000  21.47000 1.902000  1.684000       2.549000  
1 1 1 7  20 45 f 8.414000 2.217000  8.959000 3.125000  7.868000 3.147000  1.091000       4.435000  
1 1 1 7  21 0  o 18.65000 0.8328000 18.65000 0.8328000 18.65000 0.8328000 -0.000000      0.000000  
1 1 1 7  21 1  o 165.3000 1.380000  165.2000 1.949000  165.5000 1.955000  -0.3643000     2.761000  
1 1 1 7  21 2  o 84.46000 0.7287000 84.43000 1.032000  84.48000 1.030000  -0.4893000E-01 1.457000  
1 1 1 7  21 3  o 72.68000 0.6955000 71.75000 0.8970000 73.61000 1.063000  -1.865000      1.391000  
1 1 1 7  21 4  o 72.39000 0.6917000 72.20000 0.9021000 72.59000 1.049000  -0.3937000     1.383000  
1 1 1 7  21 5  o 99.77000 0.8471000 101.1000 1.214000  98.41000 1.182000  2.721000       1.694000  
1 1 1 7  21 6  f 44.37000 0.6322000 45.72000 0.9241000 43.01000 0.8629000 2.712000       1.264000  
1 1 1 7  21 7  o 56.88000 0.5786000 57.88000 0.8889000 55.88000 0.7409000 1.997000       1.157000  
1 1 1 7  21 8  o 75.44000 0.7680000 75.90000 1.095000  74.98000 1.077000  0.9201000      1.536000  
1 1 1 7  21 9  o 78.17000 0.8911000 78.77000 1.136000  77.56000 1.373000  1.217000       1.782000  
1 1 1 7  21 10 o 60.23000 1.152000  ?        ?         60.23000 1.152000  ?              ?         
1 1 1 7  21 11 f 58.04000 0.6654000 57.19000 0.7707000 58.90000 1.085000  -1.712000      1.331000  
1 1 1 7  21 12 o 42.45000 0.5382000 42.20000 0.7643000 42.70000 0.7579000 -0.4961000     1.076000  
1 1 1 7  21 13 o 15.94000 0.8897000 17.14000 1.266000  14.75000 1.250000  2.388000       1.779000  
1 1 1 7  21 14 o 60.90000 0.6115000 62.05000 0.8256000 59.75000 0.9022000 2.294000       1.223000  
1 1 1 7  21 15 o 26.80000 0.6919000 24.45000 0.9923000 29.14000 0.9645000 -4.695000      1.384000  
1 1 1 7  21 16 o 29.20000 0.7459000 27.75000 1.140000  30.64000 0.9620000 -2.894000      1.492000  
1 1 1 7  21 17 o 98.33000 0.8406000 98.06000 1.191000  98.60000 1.187000  -0.5428000     1.681000  
1 1 1 7  21 18 f 19.83000 0.5757000 20.08000 0.8451000 19.58000 0.7820000 0.4983000      1.151000  
1 1 1 7  21 19 o 104.5000 0.9594000 103.3000 1.244000  105.6000 1.461000  -2.283000      1.919000  
1 1 1 7  21 20 o 61.40000 0.6013000 62.82000 0.8129000 59.98000 0.8863000 2.838000       1.203000  
1 1 1 7  21 21 o 45.36000 0.4990000 45.92000 0.6804000 44.80000 0.7300000 1.124000       0.9979000 
1 1 1 7  21 22 o 31.70000 0.4760000 33.21000 0.7867000 30.18000 0.5359000 3.030000       0.9519000 
1 1 1 7  21 23 o 28.39000 0.4452000 29.15000 0.7188000 27.64000 0.5253000 1.513000       0.8903000 
1 1 1 7  21 24 o 15.34000 0.7229000 14.87000 1.280000  15.82000 0.6723000 -0.9525000     1.446000  
1 1 1 7  21 25 o 25.37000 0.5051000 25.71000 0.8625000 25.04000 0.5260000 0.6709000      1.010000  
1 1 1 7  21 26 o 12.46000 1.092000  11.82000 2.063000  13.10000 0.7194000 -1.284000      2.184000  
1 1 1 7  21 27 o 58.87000 0.5639000 59.46000 0.9117000 58.27000 0.6638000 1.185000       1.128000  
1 1 1 7  21 28 o 21.40000 0.5603000 21.25000 0.9924000 21.55000 0.5205000 -0.3038000     1.121000  
1 1 1 7  21 29 f 41.95000 0.4763000 42.12000 0.7871000 41.78000 0.5366000 0.3386000      0.9526000 
1 1 1 7  21 30 f 38.88000 0.5629000 39.42000 0.9767000 38.35000 0.5598000 1.069000       1.126000  
1 1 1 7  21 31 o 51.43000 0.6216000 51.68000 1.050000  51.18000 0.6665000 0.5021000      1.243000  
1 1 1 7  21 32 o 40.22000 0.5816000 39.43000 1.031000  41.01000 0.5395000 -1.587000      1.163000  
1 1 1 7  21 33 o 25.90000 0.6695000 25.09000 1.219000  26.71000 0.5533000 -1.620000      1.339000  
1 1 1 7  21 34 o 31.50000 0.5004000 31.21000 0.8573000 31.80000 0.5163000 -0.5885000     1.001000  
1 1 1 7  21 35 f 24.46000 0.6626000 24.57000 0.9862000 24.35000 0.8850000 0.2295000      1.325000  
1 1 1 7  21 36 o 30.59000 0.6368000 30.31000 1.012000  30.86000 0.7727000 -0.5544000     1.274000  
1 1 1 7  21 37 o 4.915000 1.591000  5.092000 2.288000  4.737000 2.212000  0.3549000      3.183000  
1 1 1 7  21 38 o 48.71000 0.7454000 48.78000 1.030000  48.64000 1.077000  0.1418000      1.491000  
1 1 1 7  21 39 o 13.22000 1.465000  11.79000 2.228000  14.65000 1.902000  -2.856000      2.930000  
1 1 1 7  21 40 o 26.09000 0.8062000 26.57000 1.099000  25.60000 1.180000  0.9709000      1.612000  
1 1 1 7  21 41 o 20.59000 0.9414000 19.99000 1.330000  21.18000 1.333000  -1.188000      1.883000  
1 1 1 7  21 42 o 10.49000 1.698000  8.098000 2.664000  12.88000 2.108000  -4.779000      3.397000  
1 1 1 7  21 43 o 9.371000 2.232000  9.238000 3.119000  9.504000 3.194000  -0.2662000     4.464000  
1 1 1 7  21 44 o 17.21000 1.542000  16.14000 2.240000  18.29000 2.121000  -2.148000      3.085000  
1 1 1 7  22 0  o 16.03000 1.150000  16.03000 1.150000  16.03000 1.150000  -0.000000      0.000000  
1 1 1 7  22 1  o 106.0000 0.8975000 105.9000 1.268000  106.1000 1.270000  -0.2074000     1.795000  
1 1 1 7  22 2  o 94.30000 0.8053000 94.77000 1.144000  93.83000 1.134000  0.9390000      1.611000  
1 1 1 7  22 3  o 64.51000 0.5819000 64.91000 0.8281000 64.10000 0.8178000 0.8108000      1.164000  
1 1 1 7  22 4  o 91.10000 0.7798000 91.34000 1.106000  90.85000 1.099000  0.4934000      1.560000  
1 1 1 7  22 5  o 85.70000 0.7384000 85.90000 1.048000  85.50000 1.040000  0.3961000      1.477000  
1 1 1 7  22 6  o 42.84000 0.4664000 43.29000 0.6741000 42.40000 0.6447000 0.8941000      0.9328000 
1 1 1 7  22 7  o 66.26000 0.6488000 67.41000 0.9971000 65.11000 0.8302000 2.302000       1.298000  
1 1 1 7  22 8  o 125.5000 1.145000  127.5000 1.753000  123.5000 1.472000  4.023000       2.289000  
1 1 1 7  22 9  o 116.6000 1.070000  115.2000 1.379000  118.1000 1.636000  -2.858000      2.140000  
1 1 1 7  22 10 o 105.4000 1.100000  107.2000 1.296000  103.5000 1.778000  3.731000       2.200000  
1 1 1 7  22 11 o 71.24000 0.8261000 72.42000 1.291000  70.06000 1.031000  2.360000       1.652000  
1 1 1 7  22 12 o 48.20000 0.6448000 48.22000 1.007000  48.18000 0.8063000 0.3856000E-01  1.290000  
1 1 1 7  22 13 o 49.66000 0.6509000 49.27000 1.017000  50.05000 0.8128000 -0.7817000     1.302000  
1 1 1 7  22 14 o 102.7000 1.130000  100.5000 1.407000  104.9000 1.769000  -4.389000      2.260000  
1 1 1 7  22 15 o 18.73000 0.7507000 19.48000 1.009000  17.98000 1.111000  1.501000       1.501000  
1 1 1 7  22 16 o 55.65000 0.5248000 55.21000 0.7482000 56.09000 0.7360000 -0.8891000     1.050000  
1 1 1 7  22 17 o 15.20000 0.6575000 15.59000 0.9458000 14.81000 0.9135000 0.7804000      1.315000  
1 1 1 7  22 18 o 39.20000 0.4382000 39.49000 0.6384000 38.90000 0.6005000 0.5939000      0.8764000 
1 1 1 7  22 19 o 43.91000 0.4522000 42.48000 0.6459000 45.35000 0.6332000 -2.869000      0.9045000 
1 1 1 7  22 20 o 29.34000 0.4250000 29.59000 0.6238000 29.09000 0.5774000 0.4923000      0.8500000 
1 1 1 7  22 21 o 38.33000 0.4799000 38.08000 0.7593000 38.57000 0.5871000 -0.4841000     0.9598000 
1 1 1 7  22 22 f 44.42000 0.4778000 44.56000 0.7862000 44.28000 0.5431000 0.2810000      0.9555000 
1 1 1 7  22 23 o 44.51000 0.5032000 44.21000 0.8042000 44.81000 0.6053000 -0.6007000     1.006000  
1 1 1 7  22 24 o 64.19000 0.7083000 64.50000 1.176000  63.87000 0.7892000 0.6267000      1.417000  
1 1 1 7  22 25 o 22.15000 0.5915000 23.39000 1.062000  20.91000 0.5214000 2.479000       1.183000  
1 1 1 7  22 26 o 43.47000 0.6556000 43.91000 0.9639000 43.03000 0.8890000 0.8818000      1.311000  
1 1 1 7  22 27 o 30.44000 0.6302000 30.72000 0.9593000 30.17000 0.8176000 0.5491000      1.260000  
1 1 1 7  22 28 o 28.29000 0.5824000 27.89000 0.8274000 28.70000 0.8198000 -0.8165000     1.165000  
1 1 1 7  22 29 o 33.15000 0.5586000 33.99000 0.9424000 32.31000 0.5999000 1.674000       1.117000  
1 1 1 7  22 30 o 28.74000 0.6615000 28.17000 1.004000  29.32000 0.8619000 -1.148000      1.323000  
1 1 1 7  22 31 o 50.55000 0.6710000 51.12000 1.053000  49.98000 0.8324000 1.146000       1.342000  
1 1 1 7  22 32 o 13.34000 1.244000  13.56000 2.015000  13.12000 1.459000  0.4388000      2.487000  
1 1 1 7  22 33 o 21.79000 0.6582000 21.53000 1.038000  22.06000 0.8101000 -0.5269000     1.316000  
1 1 1 7  22 34 o 42.12000 0.6216000 41.92000 0.9855000 42.32000 0.7580000 -0.3941000     1.243000  
1 1 1 7  22 35 f 47.38000 0.6492000 47.97000 1.028000  46.80000 0.7935000 1.170000       1.298000  
1 1 1 7  22 36 o 13.93000 1.380000  13.43000 1.969000  14.43000 1.934000  -1.003000      2.760000  
1 1 1 7  22 37 o 20.43000 0.9666000 19.72000 1.359000  21.15000 1.375000  -1.425000      1.933000  
1 1 1 7  22 38 o 10.46000 1.744000  9.776000 2.494000  11.15000 2.440000  -1.372000      3.489000  
1 1 1 7  22 39 o 18.94000 1.010000  17.57000 1.486000  20.31000 1.369000  -2.745000      2.020000  
1 1 1 7  22 40 o 14.48000 1.323000  14.27000 1.855000  14.69000 1.887000  -0.4130000     2.646000  
1 1 1 7  22 41 f 19.60000 1.034000  20.29000 1.364000  18.92000 1.555000  1.372000       2.068000  
1 1 1 7  22 42 o 31.83000 1.046000  33.42000 1.402000  30.24000 1.554000  3.175000       2.093000  
1 1 1 7  22 43 f 25.31000 1.163000  25.71000 1.544000  24.91000 1.741000  0.8065000      2.327000  
1 1 1 7  23 0  o 12.62000 1.310000  12.62000 1.310000  12.62000 1.310000  0.000000       0.000000  
1 1 1 7  23 1  o 68.43000 0.6173000 68.49000 0.8735000 68.37000 0.8725000 0.1117000      1.235000  
1 1 1 7  23 2  o 77.59000 0.7422000 76.70000 0.9587000 78.48000 1.133000  -1.785000      1.484000  
1 1 1 7  23 3  o 33.98000 0.4940000 35.02000 0.6663000 32.94000 0.7295000 2.082000       0.9880000 
1 1 1 7  23 4  o 66.54000 0.6050000 66.88000 0.8617000 66.21000 0.8494000 0.6710000      1.210000  
1 1 1 7  23 5  o 87.61000 0.7582000 87.50000 1.074000  87.72000 1.071000  -0.2202000     1.516000  
1 1 1 7  23 6  o 88.43000 0.7648000 89.49000 1.095000  87.38000 1.068000  2.111000       1.530000  
1 1 1 7  23 7  o 92.43000 0.8602000 92.52000 1.305000  92.35000 1.121000  0.1724000      1.720000  
1 1 1 7  23 8  o 19.13000 0.9087000 20.42000 1.381000  17.85000 1.181000  2.571000       1.817000  
1 1 1 7  23 9  o 109.3000 1.073000  108.2000 1.505000  110.3000 1.529000  -2.048000      2.145000  
1 1 1 7  23 10 o 59.25000 1.124000  ?        ?         59.25000 1.124000  ?              ?         
1 1 1 7  23 11 o 20.17000 0.8383000 20.94000 1.106000  19.39000 1.260000  1.553000       1.677000  
1 1 1 7  23 12 o 21.08000 0.5966000 22.09000 0.9240000 20.07000 0.7550000 2.015000       1.193000  
1 1 1 7  23 13 o 18.79000 0.7180000 19.22000 0.9875000 18.36000 1.042000  0.8601000      1.436000  
1 1 1 7  23 14 o 27.64000 0.5273000 28.35000 0.6572000 26.93000 0.8247000 1.421000       1.055000  
1 1 1 7  23 15 o 71.82000 0.6339000 70.82000 0.8920000 72.82000 0.9008000 -2.001000      1.268000  
1 1 1 7  23 16 o 22.02000 0.5930000 21.68000 0.9796000 22.36000 0.6685000 -0.6772000     1.186000  
1 1 1 7  23 17 o 46.36000 0.5224000 46.15000 0.7509000 46.58000 0.7265000 -0.4312000     1.045000  
1 1 1 7  23 18 o 37.01000 0.4507000 37.18000 0.6288000 36.83000 0.6457000 0.3513000      0.9013000 
1 1 1 7  23 19 o 31.92000 0.4208000 31.31000 0.6267000 32.53000 0.5617000 -1.223000      0.8416000 
1 1 1 7  23 20 o 7.154000 1.185000  5.755000 1.950000  8.554000 1.346000  -2.798000      2.369000  
1 1 1 7  23 21 o 40.31000 0.4850000 40.26000 0.7718000 40.37000 0.5876000 -0.1170000     0.9700000 
1 1 1 7  23 22 o 60.92000 0.5790000 60.00000 0.9319000 61.83000 0.6872000 -1.826000      1.158000  
1 1 1 7  23 23 o 66.91000 0.6960000 66.32000 0.9966000 67.50000 0.9719000 -1.187000      1.392000  
1 1 1 7  23 24 o 44.39000 0.5463000 44.12000 0.8196000 44.67000 0.7225000 -0.5487000     1.093000  
1 1 1 7  23 25 o 38.17000 0.5794000 37.10000 0.9354000 39.25000 0.6842000 -2.150000      1.159000  
1 1 1 7  23 26 o 61.31000 0.7271000 60.37000 1.133000  62.25000 0.9118000 -1.874000      1.454000  
1 1 1 7  23 27 o 19.27000 0.8241000 17.91000 1.376000  20.62000 0.9067000 -2.706000      1.648000  
1 1 1 7  23 28 o 9.968000 1.675000  9.164000 2.994000  10.77000 1.505000  -1.608000      3.351000  
1 1 1 7  23 29 o 17.41000 1.082000  16.92000 1.998000  17.90000 0.8338000 -0.9813000     2.165000  
1 1 1 7  23 30 o 24.29000 1.144000  24.51000 1.632000  24.06000 1.605000  0.4419000      2.289000  
1 1 1 7  23 31 o 13.50000 2.000000  13.50000 2.000000  ?        ?         ?              ?         
1 1 1 7  23 32 o 17.23000 1.298000  17.03000 2.036000  17.42000 1.611000  -0.3934000     2.597000  
1 1 1 7  23 33 o 38.24000 0.8501000 39.07000 1.355000  37.42000 1.027000  1.643000       1.700000  
1 1 1 7  23 34 o 32.29000 0.7496000 31.98000 1.036000  32.59000 1.083000  -0.6049000     1.499000  
1 1 1 7  23 35 o 34.45000 0.7372000 34.38000 1.017000  34.53000 1.067000  -0.1468000     1.474000  
1 1 1 7  23 36 o 10.46000 1.765000  10.50000 2.442000  10.42000 2.550000  0.7969000E-01  3.530000  
1 1 1 7  23 37 o 21.09000 0.9432000 20.63000 1.324000  21.54000 1.344000  -0.9151000     1.886000  
1 1 1 7  23 38 o 13.43000 1.447000  13.19000 2.044000  13.66000 2.048000  -0.4775000     2.893000  
1 1 1 7  23 39 o 45.20000 0.7406000 45.35000 1.030000  45.05000 1.065000  0.3069000      1.481000  
1 1 1 7  23 40 o 22.50000 0.9399000 22.93000 1.264000  22.06000 1.391000  0.8672000      1.880000  
1 1 1 7  23 41 o 29.00000 1.111000  30.38000 1.473000  27.61000 1.665000  2.768000       2.223000  
1 1 1 7  23 42 o 22.52000 1.296000  22.86000 1.757000  22.18000 1.905000  0.6812000      2.592000  
1 1 1 7  24 0  o 94.54000 1.141000  94.54000 1.141000  94.54000 1.141000  -0.000000      0.000000  
1 1 1 7  24 1  o 45.11000 0.4683000 45.10000 0.6642000 45.11000 0.6603000 -0.3353000E-02 0.9365000 
1 1 1 7  24 2  o 79.89000 0.6956000 79.29000 0.9784000 80.50000 0.9889000 -1.206000      1.391000  
1 1 1 7  24 3  o 111.7000 0.9466000 111.2000 1.332000  112.3000 1.345000  -1.111000      1.893000  
1 1 1 7  24 4  o 68.39000 0.6104000 68.46000 0.8650000 68.32000 0.8616000 0.1479000      1.221000  
1 1 1 7  24 5  o 95.53000 0.8158000 95.64000 1.156000  95.43000 1.151000  0.2098000      1.632000  
1 1 1 7  24 6  o 25.68000 0.4640000 25.41000 0.6797000 25.94000 0.6319000 -0.5353000     0.9281000 
1 1 1 7  24 7  o 21.58000 0.5029000 22.00000 0.7340000 21.15000 0.6877000 0.8524000      1.006000  
1 1 1 7  24 8  o 103.2000 0.9466000 102.3000 1.423000  104.2000 1.249000  -1.858000      1.893000  
1 1 1 7  24 9  o 41.50000 0.6900000 42.39000 1.232000  40.60000 0.6228000 1.789000       1.380000  
1 1 1 7  24 10 o 42.53000 0.6085000 42.30000 0.7758000 42.76000 0.9377000 -0.4657000     1.217000  
1 1 1 7  24 11 o 32.89000 0.6026000 33.24000 0.7729000 32.54000 0.9248000 0.7020000      1.205000  
1 1 1 7  24 12 o 48.50000 0.5611000 47.51000 0.8126000 49.50000 0.7739000 -1.997000      1.122000  
1 1 1 7  24 13 o 68.65000 0.7406000 67.67000 0.8587000 69.63000 1.207000  -1.958000      1.481000  
1 1 1 7  24 14 o 32.64000 0.4642000 33.07000 0.6350000 32.22000 0.6774000 0.8434000      0.9285000 
1 1 1 7  24 15 o 26.71000 0.4481000 26.69000 0.6560000 26.74000 0.6105000 -0.4308000E-01 0.8961000 
1 1 1 7  24 16 o 33.65000 0.4282000 33.69000 0.6275000 33.62000 0.5828000 0.6949000E-01  0.8564000 
1 1 1 7  24 17 f 17.19000 0.5741000 16.73000 0.8779000 17.65000 0.7402000 -0.9264000     1.148000  
1 1 1 7  24 18 o 26.74000 0.5171000 25.38000 0.7938000 28.11000 0.6627000 -2.729000      1.034000  
1 1 1 7  24 19 o 16.36000 0.8768000 16.97000 1.579000  15.75000 0.7626000 1.220000       1.754000  
1 1 1 7  24 20 o 93.95000 1.280000  93.13000 2.290000  94.78000 1.144000  -1.650000      2.560000  
1 1 1 7  24 21 o 76.78000 0.7227000 75.53000 1.101000  78.04000 0.9367000 -2.514000      1.445000  
1 1 1 7  24 22 o 47.72000 0.5578000 47.53000 0.8228000 47.91000 0.7534000 -0.3834000     1.116000  
1 1 1 7  24 23 o 19.92000 0.6193000 20.58000 0.9842000 19.26000 0.7520000 1.318000       1.239000  
1 1 1 7  24 24 o 40.67000 0.5285000 40.81000 0.7948000 40.52000 0.6968000 0.2946000      1.057000  
1 1 1 7  24 25 o 65.05000 0.7696000 64.44000 0.9864000 65.66000 1.182000  -1.219000      1.539000  
1 1 1 7  24 26 o 55.29000 0.7460000 55.66000 1.085000  54.92000 1.024000  0.7391000      1.492000  
1 1 1 7  24 27 o 22.64000 0.9474000 21.72000 1.690000  23.56000 0.8572000 -1.834000      1.895000  
1 1 1 7  24 28 o 7.112000 1.989000  5.966000 2.480000  8.257000 3.111000  -2.290000      3.978000  
1 1 1 7  24 29 o 60.09000 1.176000  62.15000 1.680000  58.03000 1.646000  4.121000       2.353000  
1 1 1 7  24 30 o 46.88000 0.8900000 47.59000 1.026000  46.18000 1.455000  1.407000       1.780000  
1 1 1 7  24 31 o 33.39000 0.7107000 33.02000 0.9924000 33.76000 1.018000  -0.7361000     1.421000  
1 1 1 7  24 32 o 15.53000 1.176000  14.86000 1.733000  16.21000 1.588000  -1.350000      2.351000  
1 1 1 7  24 33 o 47.57000 0.7396000 47.87000 1.021000  47.27000 1.070000  0.6027000      1.479000  
1 1 1 7  24 34 o 8.068000 1.754000  10.77000 2.434000  5.363000 2.527000  5.411000       3.508000  
1 1 1 7  24 35 o 22.49000 1.103000  22.61000 1.245000  22.37000 1.820000  0.2439000      2.205000  
1 1 1 7  24 36 o 27.03000 0.9520000 27.75000 1.474000  26.30000 1.205000  1.453000       1.904000  
1 1 1 7  24 37 o 38.17000 0.7252000 37.03000 1.019000  39.31000 1.033000  -2.279000      1.450000  
1 1 1 7  24 38 o 14.97000 1.354000  15.55000 1.799000  14.40000 2.023000  1.155000       2.707000  
1 1 1 7  24 39 o 15.33000 1.328000  15.20000 1.797000  15.47000 1.955000  -0.2693000     2.655000  
1 1 1 7  24 40 o 18.89000 1.464000  20.26000 1.837000  17.51000 2.279000  2.751000       2.927000  
1 1 1 7  24 41 o 18.24000 2.224000  ?        ?         18.24000 2.224000  ?              ?         
1 1 1 7  25 0  o 34.03000 0.6007000 34.03000 0.6007000 34.03000 0.6007000 -0.000000      0.000000  
1 1 1 7  25 1  o 16.33000 0.5853000 16.58000 0.8242000 16.08000 0.8314000 0.5058000      1.171000  
1 1 1 7  25 2  o 22.10000 0.4798000 22.13000 0.6914000 22.06000 0.6654000 0.7076000E-01  0.9596000 
1 1 1 7  25 3  o 74.56000 0.6524000 74.07000 0.9189000 75.06000 0.9264000 -0.9888000     1.305000  
1 1 1 7  25 4  o 78.85000 0.6855000 78.17000 0.9640000 79.53000 0.9749000 -1.365000      1.371000  
1 1 1 7  25 5  o 8.594000 1.128000  7.940000 1.768000  9.247000 1.402000  -1.307000      2.256000  
1 1 1 7  25 6  o 74.09000 0.6490000 74.37000 0.9232000 73.81000 0.9125000 0.5624000      1.298000  
1 1 1 7  25 7  o 58.09000 0.5883000 56.49000 0.7551000 59.69000 0.9025000 -3.206000      1.177000  
1 1 1 7  25 8  o 58.14000 0.8430000 59.01000 1.510000  57.27000 0.7495000 1.734000       1.686000  
1 1 1 7  25 9  o 41.12000 0.5622000 41.34000 0.9380000 40.89000 0.6201000 0.4574000      1.124000  
1 1 1 7  25 10 o 68.80000 0.7148000 67.86000 1.008000  69.74000 1.013000  -1.878000      1.430000  
1 1 1 7  25 11 o 27.47000 0.8655000 27.72000 1.028000  27.21000 1.393000  0.5074000      1.731000  
1 1 1 7  25 12 o 36.52000 0.4739000 36.25000 0.6372000 36.79000 0.7017000 -0.5420000     0.9478000 
1 1 1 7  25 13 o 12.76000 0.8314000 14.28000 1.009000  11.25000 1.322000  3.024000       1.663000  
1 1 1 7  25 14 o 21.11000 0.5329000 21.59000 0.7348000 20.63000 0.7719000 0.9585000      1.066000  
1 1 1 7  25 15 f 28.44000 0.4356000 28.74000 0.6406000 28.14000 0.5906000 0.6021000      0.8713000 
1 1 1 7  25 16 o 41.08000 0.4422000 40.78000 0.6442000 41.38000 0.6059000 -0.5986000     0.8844000 
1 1 1 7  25 17 o 24.56000 0.4509000 25.13000 0.6769000 23.98000 0.5958000 1.154000       0.9017000 
1 1 1 7  25 18 o 4.549000 1.273000  4.412000 1.840000  4.686000 1.759000  -0.2739000     2.545000  
1 1 1 7  25 19 o 54.91000 0.5612000 54.18000 0.8666000 55.64000 0.7133000 -1.467000      1.122000  
1 1 1 7  25 20 o 79.76000 0.8047000 78.96000 1.141000  80.56000 1.135000  -1.595000      1.609000  
1 1 1 7  25 21 o 79.34000 0.8507000 78.64000 1.395000  80.05000 0.9737000 -1.408000      1.701000  
1 1 1 7  25 22 o 34.19000 0.5746000 34.72000 0.8002000 33.66000 0.8248000 1.056000       1.149000  
1 1 1 7  25 23 o 15.24000 1.363000  14.01000 2.526000  16.48000 1.025000  -2.468000      2.726000  
1 1 1 7  25 24 o 60.04000 0.9403000 57.67000 1.097000  62.40000 1.528000  -4.735000      1.881000  
1 1 1 7  25 25 o 25.11000 1.052000  25.11000 1.052000  ?        ?         ?              ?         
1 1 1 7  25 26 o 40.52000 0.9823000 38.85000 1.285000  42.19000 1.486000  -3.340000      1.965000  
1 1 1 7  25 27 o 66.46000 1.031000  66.93000 1.033000  65.99000 1.784000  0.9355000      2.062000  
1 1 1 7  25 28 o 17.59000 2.055000  17.59000 2.055000  ?        ?         ?              ?         
1 1 1 7  25 29 o 28.46000 0.9480000 29.44000 1.014000  27.48000 1.602000  1.966000       1.896000  
1 1 1 7  25 30 o 22.01000 1.109000  22.14000 1.214000  21.89000 1.857000  0.2538000      2.218000  
1 1 1 7  25 31 o 56.40000 0.7938000 58.23000 1.126000  54.57000 1.119000  3.652000       1.588000  
1 1 1 7  25 32 o 12.44000 1.485000  13.28000 1.931000  11.61000 2.256000  1.669000       2.970000  
1 1 1 7  25 33 o 24.17000 0.8297000 24.36000 1.153000  23.99000 1.194000  0.3742000      1.659000  
1 1 1 7  25 34 o 17.83000 1.106000  17.02000 1.542000  18.64000 1.586000  -1.624000      2.212000  
1 1 1 7  25 35 o 67.28000 0.8964000 66.50000 1.244000  68.06000 1.291000  -1.565000      1.793000  
1 1 1 7  25 36 o 27.26000 0.8276000 27.59000 1.147000  26.93000 1.193000  0.6683000      1.655000  
1 1 1 7  25 37 o 19.49000 1.048000  19.03000 1.463000  19.95000 1.500000  -0.9208000     2.095000  
1 1 1 7  25 38 o 23.22000 1.077000  22.49000 1.265000  23.95000 1.744000  -1.460000      2.155000  
1 1 1 7  25 39 o 8.629000 2.184000  9.910000 3.116000  7.348000 3.062000  2.562000       4.369000  
1 1 1 7  26 0  o 25.17000 0.6287000 25.17000 0.6287000 25.17000 0.6287000 0.000000       0.000000  
1 1 1 7  26 1  o 19.89000 0.5063000 20.07000 0.7149000 19.71000 0.7173000 0.3608000      1.013000  
1 1 1 7  26 2  o 80.72000 0.7604000 81.75000 1.164000  79.69000 0.9782000 2.057000       1.521000  
1 1 1 7  26 3  o 86.08000 0.7425000 86.14000 1.053000  86.01000 1.048000  0.1316000      1.485000  
1 1 1 7  26 4  o 57.83000 0.5812000 57.54000 0.7591000 58.12000 0.8803000 -0.5803000     1.162000  
1 1 1 7  26 5  o 67.22000 0.6003000 67.20000 0.8513000 67.23000 0.8466000 -0.2959000E-01 1.201000  
1 1 1 7  26 6  o 79.90000 0.7975000 81.04000 1.145000  78.76000 1.111000  2.272000       1.595000  
1 1 1 7  26 7  o 36.79000 0.5286000 36.39000 0.8593000 37.19000 0.6158000 -0.7943000     1.057000  
1 1 1 7  26 8  o 39.98000 0.4917000 39.44000 0.7546000 40.51000 0.6307000 -1.061000      0.9835000 
1 1 1 7  26 9  o 58.19000 0.6725000 58.49000 1.113000  57.88000 0.7546000 0.6103000      1.345000  
1 1 1 7  26 10 o 27.54000 0.6495000 27.95000 0.9947000 27.14000 0.8355000 0.8082000      1.299000  
1 1 1 7  26 11 o 38.45000 0.5703000 38.84000 0.6492000 38.05000 0.9378000 0.7951000      1.141000  
1 1 1 7  26 12 o 31.95000 0.5654000 31.45000 0.6458000 32.45000 0.9284000 -0.9934000     1.131000  
1 1 1 7  26 13 o 45.83000 0.4994000 46.63000 0.6775000 45.02000 0.7340000 1.612000       0.9988000 
1 1 1 7  26 14 o 35.76000 0.4619000 36.70000 0.6344000 34.81000 0.6715000 1.893000       0.9238000 
1 1 1 7  26 15 o 49.19000 0.4820000 48.97000 0.6920000 49.41000 0.6712000 -0.4356000     0.9641000 
1 1 1 7  26 16 o 49.19000 0.5573000 49.37000 0.8153000 49.00000 0.7602000 0.3744000      1.115000  
1 1 1 7  26 17 o 39.40000 0.4333000 39.83000 0.6410000 38.98000 0.5831000 0.8560000      0.8665000 
1 1 1 7  26 18 f 58.72000 0.5375000 57.54000 0.7654000 59.90000 0.7550000 -2.356000      1.075000  
1 1 1 7  26 19 o 28.28000 0.4806000 27.88000 0.8067000 28.67000 0.5226000 -0.7879000     0.9612000 
1 1 1 7  26 20 o 13.53000 0.8345000 14.20000 1.323000  12.87000 1.017000  1.328000       1.669000  
1 1 1 7  26 21 o 40.56000 0.5948000 38.81000 0.7885000 42.31000 0.8907000 -3.493000      1.190000  
1 1 1 7  26 22 o 31.00000 0.5660000 31.08000 0.8165000 30.93000 0.7840000 0.1553000      1.132000  
1 1 1 7  26 23 o 37.60000 0.8053000 36.68000 0.7935000 38.52000 1.401000  -1.842000      1.611000  
1 1 1 7  26 24 o 7.001000 1.930000  6.146000 2.396000  7.856000 3.026000  -1.710000      3.860000  
1 1 1 7  26 25 o 34.11000 0.9530000 34.24000 1.255000  33.99000 1.435000  0.2468000      1.906000  
1 1 1 7  26 26 o 16.08000 1.534000  16.87000 1.668000  15.28000 2.575000  1.586000       3.068000  
1 1 1 7  26 27 o 7.071000 2.921000  7.071000 2.921000  ?        ?         ?              ?         
1 1 1 7  26 28 o 12.80000 1.861000  12.80000 1.861000  ?        ?         ?              ?         
1 1 1 7  26 29 o 12.64000 1.868000  12.36000 2.065000  12.92000 3.114000  -0.5572000     3.737000  
1 1 1 7  26 30 o 30.44000 0.9111000 29.34000 1.034000  31.55000 1.500000  -2.212000      1.822000  
1 1 1 7  26 31 o 15.92000 1.420000  15.11000 1.668000  16.73000 2.298000  -1.622000      2.840000  
1 1 1 7  26 32 o 18.65000 1.234000  18.88000 1.383000  18.41000 2.045000  0.4669000      2.469000  
1 1 1 7  26 33 o 9.065000 2.080000  7.697000 2.669000  10.43000 3.190000  -2.735000      4.160000  
1 1 1 7  26 34 o 30.77000 0.7610000 31.56000 1.050000  29.99000 1.102000  1.576000       1.522000  
1 1 1 7  26 35 o 35.76000 0.7325000 35.70000 1.015000  35.82000 1.056000  -0.1241000     1.465000  
1 1 1 7  26 36 o 12.36000 1.671000  13.20000 2.039000  11.52000 2.649000  1.674000       3.343000  
1 1 1 7  26 37 o 21.38000 1.333000  20.55000 1.858000  22.21000 1.913000  -1.664000      2.667000  
1 1 1 7  26 38 o 20.64000 1.379000  19.85000 1.944000  21.44000 1.956000  -1.592000      2.757000  
1 1 1 7  27 0  o 3.027000 1.943000  3.027000 1.943000  3.027000 1.943000  0.000000       0.000000  
1 1 1 7  27 1  o 73.93000 0.6520000 74.11000 0.9252000 73.75000 0.9190000 0.3627000      1.304000  
1 1 1 7  27 2  f 61.86000 0.5646000 62.01000 0.8018000 61.71000 0.7950000 0.2965000      1.129000  
1 1 1 7  27 3  o 40.35000 0.4735000 40.78000 0.6377000 39.91000 0.7002000 0.8685000      0.9470000 
1 1 1 7  27 4  o 34.02000 0.4624000 35.07000 0.6277000 32.96000 0.6792000 2.109000       0.9248000 
1 1 1 7  27 5  o 93.42000 0.8627000 93.19000 1.301000  93.65000 1.133000  -0.4601000     1.725000  
1 1 1 7  27 6  o 35.70000 0.5287000 35.47000 0.8543000 35.92000 0.6232000 -0.4569000     1.057000  
1 1 1 7  27 7  o 50.16000 0.5370000 50.03000 0.8187000 50.30000 0.6953000 -0.2723000     1.074000  
1 1 1 7  27 8  o 48.15000 0.5298000 48.80000 0.8188000 47.51000 0.6726000 1.289000       1.060000  
1 1 1 7  27 9  o 55.76000 0.6857000 55.44000 1.077000  56.08000 0.8484000 -0.6454000     1.371000  
1 1 1 7  27 10 o 36.54000 0.4844000 36.72000 0.7474000 36.37000 0.6163000 0.3444000      0.9687000 
1 1 1 7  27 11 o 24.91000 0.6347000 26.33000 0.6908000 23.50000 1.065000  2.830000       1.269000  
1 1 1 7  27 12 o 48.98000 0.6090000 49.78000 0.7086000 48.18000 0.9906000 1.594000       1.218000  
1 1 1 7  27 13 o 47.85000 0.4803000 48.53000 0.6969000 47.17000 0.6612000 1.359000       0.9607000 
1 1 1 7  27 14 o 42.35000 0.4847000 42.23000 0.6604000 42.47000 0.7097000 -0.2442000     0.9694000 
1 1 1 7  27 15 o 44.91000 0.4608000 45.76000 0.6766000 44.05000 0.6259000 1.709000       0.9217000 
1 1 1 7  27 16 o 33.37000 0.4286000 33.62000 0.6393000 33.13000 0.5711000 0.4879000      0.8572000 
1 1 1 7  27 17 o 12.52000 0.8571000 13.61000 1.369000  11.43000 1.032000  2.172000       1.714000  
1 1 1 7  27 18 o 66.52000 0.6486000 65.86000 0.9909000 67.17000 0.8371000 -1.308000      1.297000  
1 1 1 7  27 19 o 50.44000 0.8417000 50.44000 0.8417000 ?        ?         ?              ?         
1 1 1 7  27 20 o 25.02000 0.6200000 24.85000 0.8956000 25.18000 0.8577000 -0.3333000     1.240000  
1 1 1 7  27 21 o 40.04000 0.8063000 40.17000 0.7979000 39.92000 1.401000  0.2535000      1.613000  
1 1 1 7  27 22 f 21.11000 1.035000  20.77000 1.032000  21.45000 1.795000  -0.6839000     2.071000  
1 1 1 7  27 23 o 28.05000 0.9985000 28.96000 1.274000  27.14000 1.538000  1.812000       1.997000  
1 1 1 7  27 24 o 6.716000 1.916000  4.576000 2.136000  8.855000 3.181000  -4.279000      3.831000  
1 1 1 7  27 25 o 32.97000 0.9540000 32.50000 1.096000  33.44000 1.562000  -0.9394000     1.908000  
1 1 1 7  27 26 o 30.26000 1.162000  30.26000 1.162000  ?        ?         ?              ?         
1 1 1 7  27 27 o 28.25000 0.9217000 28.17000 0.8842000 28.33000 1.617000  -0.1625000     1.843000  
1 1 1 7  27 28 o 30.58000 0.8726000 29.66000 0.8579000 31.50000 1.520000  -1.846000      1.745000  
1 1 1 7  27 29 o 14.97000 1.447000  13.83000 1.539000  16.11000 2.452000  -2.277000      2.895000  
1 1 1 7  27 30 o 15.76000 1.673000  17.46000 1.823000  14.05000 2.806000  3.406000       3.346000  
1 1 1 7  27 31 o 22.12000 1.267000  20.62000 1.847000  23.63000 1.735000  -3.005000      2.534000  
1 1 1 7  27 32 o 27.10000 1.086000  27.10000 1.086000  ?        ?         ?              ?         
1 1 1 7  27 33 o 24.02000 1.098000  24.79000 1.179000  23.24000 1.852000  1.543000       2.195000  
1 1 1 7  27 34 o 26.64000 1.043000  26.77000 1.133000  26.51000 1.750000  0.2613000      2.085000  
1 1 1 7  27 35 o 26.56000 1.032000  27.61000 1.085000  25.51000 1.755000  2.107000       2.063000  
1 1 1 7  27 36 o 16.26000 1.797000  18.95000 2.035000  13.56000 2.961000  5.390000       3.593000  
1 1 1 7  27 37 o 27.97000 1.160000  28.72000 1.543000  27.22000 1.733000  1.501000       2.321000  
1 1 1 7  28 0  o 52.31000 0.7137000 52.31000 0.7137000 52.31000 0.7137000 -0.000000      0.000000  
1 1 1 7  28 1  o 28.79000 0.4462000 28.79000 0.6303000 28.78000 0.6316000 0.4850000E-02  0.8923000 
1 1 1 7  28 2  o 13.55000 0.7313000 14.33000 0.9905000 12.78000 1.076000  1.546000       1.463000  
1 1 1 7  28 3  o 4.687000 1.283000  5.702000 1.958000  3.673000 1.659000  2.029000       2.566000  
1 1 1 7  28 4  o 37.24000 0.4679000 37.20000 0.7057000 37.29000 0.6145000 -0.8779000E-01 0.9357000 
1 1 1 7  28 5  o 37.75000 0.5302000 38.07000 0.8632000 37.42000 0.6157000 0.6451000      1.060000  
1 1 1 7  28 6  o 27.95000 0.5243000 29.38000 0.7511000 26.52000 0.7319000 2.855000       1.049000  
1 1 1 7  28 7  o 23.91000 0.5647000 23.30000 0.9021000 24.52000 0.6794000 -1.218000      1.129000  
1 1 1 7  28 8  f 23.97000 0.5263000 23.55000 0.7251000 24.40000 0.7630000 -0.8447000     1.053000  
1 1 1 7  28 9  o 17.51000 0.6134000 17.64000 0.8829000 17.38000 0.8518000 0.2642000      1.227000  
1 1 1 7  28 10 o 23.91000 0.5387000 24.24000 0.8307000 23.59000 0.6859000 0.6471000      1.077000  
1 1 1 7  28 11 o 34.38000 0.6243000 34.72000 0.8038000 34.05000 0.9554000 0.6675000      1.249000  
1 1 1 7  28 12 o 47.76000 0.6078000 48.38000 0.7015000 47.15000 0.9928000 1.228000       1.216000  
1 1 1 7  28 13 o 13.20000 0.7642000 14.03000 1.087000  12.36000 1.075000  1.671000       1.528000  
1 1 1 7  28 14 o 22.58000 0.5200000 23.03000 0.7407000 22.14000 0.7301000 0.8889000      1.040000  
1 1 1 7  28 15 o 18.74000 0.5535000 18.67000 0.8386000 18.80000 0.7228000 -0.1260000     1.107000  
1 1 1 7  28 16 f 13.66000 0.8106000 14.59000 1.288000  12.74000 0.9850000 1.856000       1.621000  
1 1 1 7  28 17 o 11.33000 1.076000  11.05000 1.753000  11.61000 1.247000  -0.5619000     2.152000  
1 1 1 7  28 18 o 29.59000 0.5329000 28.98000 0.8342000 30.20000 0.6634000 -1.219000      1.066000  
1 1 1 7  28 19 o 22.21000 0.6766000 21.14000 1.007000  23.28000 0.9038000 -2.138000      1.353000  
1 1 1 7  28 20 o 28.25000 0.8587000 27.94000 0.8537000 28.56000 1.490000  -0.6150000     1.717000  
1 1 1 7  28 21 o 7.491000 1.637000  9.627000 2.103000  5.354000 2.510000  4.272000       3.275000  
1 1 1 7  28 22 o 44.80000 0.9933000 44.76000 1.330000  44.84000 1.476000  -0.7798000E-01 1.987000  
1 1 1 7  28 23 o 18.63000 1.297000  19.03000 1.442000  18.23000 2.156000  0.8040000      2.594000  
1 1 1 7  28 24 o 42.27000 1.077000  42.27000 1.077000  ?        ?         ?              ?         
1 1 1 7  28 25 o 27.44000 0.9095000 27.44000 0.9095000 ?        ?         ?              ?         
1 1 1 7  28 26 o 9.161000 1.923000  9.597000 2.184000  8.725000 3.165000  0.8714000      3.845000  
1 1 1 7  28 27 o 27.80000 0.8962000 26.82000 0.9179000 28.78000 1.539000  -1.959000      1.792000  
1 1 1 7  28 28 o 19.80000 1.113000  19.28000 1.152000  20.33000 1.905000  -1.042000      2.226000  
1 1 1 7  28 29 o 5.292000 1.714000  4.415000 2.029000  6.169000 2.762000  -1.754000      3.427000  
1 1 1 7  28 30 o 22.18000 1.041000  20.77000 1.095000  23.58000 1.772000  -2.803000      2.083000  
1 1 1 7  28 31 o 10.75000 1.957000  10.95000 2.071000  10.54000 3.321000  0.4109000      3.914000  
1 1 1 7  28 32 o 18.63000 1.322000  19.18000 1.278000  18.08000 2.315000  1.098000       2.644000  
1 1 1 7  28 33 o 10.05000 2.065000  9.466000 2.494000  10.64000 3.291000  -1.176000      4.129000  
1 1 1 7  28 34 o 18.35000 1.598000  17.35000 2.273000  19.35000 2.247000  -1.996000      3.196000  
1 1 1 7  28 35 o 16.63000 2.626000  ?        ?         16.63000 2.626000  ?              ?         
1 1 1 7  28 36 o 12.61000 3.140000  12.61000 3.140000  ?        ?         ?              ?         
1 1 1 7  29 0  o 30.01000 0.6446000 30.01000 0.6446000 30.01000 0.6446000 -0.000000      0.000000  
1 1 1 7  29 1  o 54.69000 0.5249000 54.93000 0.7439000 54.44000 0.7407000 0.4926000      1.050000  
1 1 1 7  29 2  o 47.56000 0.4828000 47.28000 0.6830000 47.83000 0.6826000 -0.5512000     0.9656000 
1 1 1 7  29 3  o 55.76000 0.5645000 55.49000 0.8467000 56.03000 0.7467000 -0.5441000     1.129000  
1 1 1 7  29 4  o 5.253000 1.448000  5.319000 2.172000  5.187000 1.914000  0.1313000      2.895000  
1 1 1 7  29 5  o 19.78000 0.6103000 19.92000 0.9266000 19.64000 0.7945000 0.2784000      1.221000  
1 1 1 7  29 6  o 41.06000 0.5071000 41.40000 0.7827000 40.72000 0.6451000 0.6810000      1.014000  
1 1 1 7  29 7  o 37.34000 0.5564000 38.57000 0.7356000 36.12000 0.8350000 2.453000       1.113000  
1 1 1 7  29 8  o 21.17000 0.5543000 20.89000 0.8111000 21.44000 0.7557000 -0.5544000     1.109000  
1 1 1 7  29 9  o 37.31000 0.4607000 37.13000 0.6701000 37.50000 0.6325000 -0.3775000     0.9214000 
1 1 1 7  29 10 o 48.65000 0.5349000 49.11000 0.8204000 48.20000 0.6867000 0.9090000      1.070000  
1 1 1 7  29 11 o 10.50000 1.103000  10.70000 1.517000  10.31000 1.601000  0.3896000      2.206000  
1 1 1 7  29 12 o 12.13000 1.234000  13.35000 1.172000  10.91000 2.172000  2.440000       2.468000  
1 1 1 7  29 13 o 8.379000 1.232000  8.254000 1.858000  8.504000 1.617000  -0.2498000     2.463000  
1 1 1 7  29 14 o 16.66000 0.6645000 18.36000 0.8560000 14.95000 1.017000  3.414000       1.329000  
1 1 1 7  29 15 o 30.02000 0.4914000 30.26000 0.6782000 29.79000 0.7114000 0.4763000      0.9829000 
1 1 1 7  29 16 o 18.58000 0.7225000 19.79000 1.034000  17.36000 1.010000  2.427000       1.445000  
1 1 1 7  29 17 o 24.52000 0.6715000 23.42000 0.9299000 25.62000 0.9689000 -2.195000      1.343000  
1 1 1 7  29 18 o 30.60000 0.6009000 29.86000 0.8358000 31.35000 0.8636000 -1.493000      1.202000  
1 1 1 7  29 19 f 35.96000 0.8241000 36.22000 0.8143000 35.70000 1.433000  0.5204000      1.648000  
1 1 1 7  29 20 o 28.09000 0.9354000 27.67000 1.007000  28.51000 1.577000  -0.8440000     1.871000  
1 1 1 7  29 21 o 37.66000 0.9721000 38.11000 1.303000  37.22000 1.443000  0.8844000      1.944000  
1 1 1 7  29 22 o 11.44000 1.800000  9.580000 2.206000  13.30000 2.846000  -3.721000      3.601000  
1 1 1 7  29 23 o 13.00000 2.262000  13.00000 2.262000  ?        ?         ?              ?         
1 1 1 7  29 24 o 58.39000 0.9657000 57.85000 0.9456000 58.94000 1.684000  -1.086000      1.931000  
1 1 1 7  29 25 o 46.43000 0.8679000 46.27000 0.8699000 46.60000 1.502000  -0.3272000     1.736000  
1 1 1 7  29 26 o 44.95000 0.8690000 44.36000 0.8665000 45.53000 1.507000  -1.168000      1.738000  
1 1 1 7  29 27 f 22.65000 1.019000  21.39000 1.073000  23.92000 1.733000  -2.522000      2.038000  
1 1 1 7  29 28 o 9.022000 2.012000  8.476000 2.412000  9.568000 3.222000  -1.092000      4.024000  
1 1 1 7  29 29 o 8.995000 2.013000  7.075000 2.437000  10.92000 3.205000  -3.841000      4.026000  
1 1 1 7  29 30 o 20.24000 1.172000  20.44000 1.157000  20.04000 2.038000  0.3996000      2.344000  
1 1 1 7  29 31 o 9.306000 2.020000  9.622000 2.324000  8.990000 3.304000  0.6321000      4.039000  
1 1 1 7  29 32 o 14.60000 1.602000  14.18000 1.615000  15.02000 2.766000  -0.8361000     3.203000  
1 1 1 7  29 33 o 5.580000 1.827000  4.540000 2.130000  6.620000 2.969000  -2.080000      3.654000  
1 1 1 7  29 34 o 14.88000 2.022000  14.28000 2.864000  15.48000 2.855000  -1.201000      4.044000  
1 1 1 7  29 35 o 25.08000 1.880000  ?        ?         25.08000 1.880000  ?              ?         
1 1 1 7  30 0  o 40.77000 0.6529000 40.77000 0.6529000 40.77000 0.6529000 0.000000       0.000000  
1 1 1 7  30 1  o 22.58000 0.5231000 23.18000 0.7294000 21.98000 0.7500000 1.198000       1.046000  
1 1 1 7  30 2  o 36.06000 0.4792000 36.10000 0.7166000 36.02000 0.6362000 0.7950000E-01  0.9583000 
1 1 1 7  30 3  o 35.01000 0.4815000 35.56000 0.7211000 34.46000 0.6383000 1.092000       0.9630000 
1 1 1 7  30 4  o 17.21000 0.6851000 17.84000 1.045000  16.58000 0.8867000 1.260000       1.370000  
1 1 1 7  30 5  f 49.30000 0.5844000 51.04000 0.8484000 47.56000 0.8039000 3.478000       1.169000  
1 1 1 7  30 6  o 11.43000 1.030000  12.24000 1.283000  10.62000 1.611000  1.621000       2.060000  
1 1 1 7  30 7  o 7.118000 1.387000  8.054000 1.913000  6.183000 2.010000  1.871000       2.775000  
1 1 1 7  30 8  o 56.75000 0.5416000 57.21000 0.7749000 56.29000 0.7570000 0.9236000      1.083000  
1 1 1 7  30 9  o 17.50000 0.6672000 17.95000 0.9546000 17.05000 0.9325000 0.9069000      1.334000  
1 1 1 7  30 10 o 18.56000 0.6693000 18.76000 1.030000  18.36000 0.8555000 0.4041000      1.339000  
1 1 1 7  30 11 o 24.88000 0.6285000 24.18000 0.8722000 25.58000 0.9050000 -1.406000      1.257000  
1 1 1 7  30 12 o 35.42000 0.7779000 36.73000 0.7833000 34.10000 1.344000  2.621000       1.556000  
1 1 1 7  30 13 f 27.66000 0.8259000 28.73000 0.8270000 26.59000 1.430000  2.144000       1.652000  
1 1 1 7  30 14 o 19.02000 1.058000  18.48000 1.098000  19.56000 1.808000  -1.078000      2.115000  
1 1 1 7  30 15 f 16.63000 1.266000  16.90000 1.215000  16.35000 2.221000  0.5555000      2.532000  
1 1 1 7  30 16 o 10.29000 1.711000  12.87000 1.600000  7.709000 3.026000  5.156000       3.423000  
1 1 1 7  30 17 o 30.73000 0.8507000 31.29000 0.8478000 30.17000 1.475000  1.119000       1.701000  
1 1 1 7  30 18 o 63.64000 0.9984000 63.48000 0.9864000 63.79000 1.736000  -0.3102000     1.997000  
1 1 1 7  30 19 o 30.52000 0.8983000 30.56000 0.9823000 30.48000 1.504000  0.8327000E-01  1.797000  
1 1 1 7  30 20 o 10.17000 2.009000  12.08000 2.569000  8.262000 3.090000  3.817000       4.018000  
1 1 1 7  30 21 o 9.343000 2.125000  8.446000 2.856000  10.24000 3.147000  -1.796000      4.249000  
1 1 1 7  30 22 o 7.254000 2.797000  7.254000 2.797000  ?        ?         ?              ?         
1 1 1 7  30 23 o 47.26000 0.8795000 47.79000 0.8695000 46.72000 1.529000  1.065000       1.759000  
1 1 1 7  30 24 o 22.41000 1.103000  24.06000 1.019000  20.76000 1.957000  3.298000       2.206000  
1 1 1 7  30 25 o 49.24000 0.8928000 48.52000 0.8817000 49.97000 1.553000  -1.454000      1.786000  
1 1 1 7  30 26 o 32.19000 0.8790000 32.05000 0.8838000 32.33000 1.520000  -0.2811000     1.758000  
1 1 1 7  30 27 o 27.21000 0.9642000 26.84000 0.9687000 27.58000 1.667000  -0.7398000     1.928000  
1 1 1 7  30 28 o 18.03000 1.300000  17.93000 1.308000  18.14000 2.246000  -0.2120000     2.599000  
1 1 1 7  30 29 o 21.05000 1.158000  20.40000 1.189000  21.70000 1.988000  -1.300000      2.316000  
1 1 1 7  30 30 o 22.60000 1.135000  23.40000 1.076000  21.80000 2.000000  1.609000       2.271000  
1 1 1 7  30 31 o 9.274000 2.119000  7.269000 2.560000  11.28000 3.376000  -4.009000      4.237000  
1 1 1 7  30 32 o 27.77000 1.178000  28.74000 1.509000  26.81000 1.808000  1.928000       2.355000  
1 1 1 7  30 33 o 40.35000 1.052000  40.02000 1.416000  40.68000 1.555000  -0.6620000     2.104000  
1 1 1 7  31 0  o 8.936000 1.882000  8.936000 1.882000  8.936000 1.882000  -0.000000      0.000000  
1 1 1 7  31 1  o 6.572000 1.459000  5.949000 2.165000  7.195000 1.957000  -1.246000      2.918000  
1 1 1 7  31 2  o 19.85000 0.6245000 20.12000 0.9340000 19.59000 0.8292000 0.5322000      1.249000  
1 1 1 7  31 3  o 25.11000 0.5592000 26.07000 0.8536000 24.16000 0.7226000 1.915000       1.118000  
1 1 1 7  31 4  o 29.60000 0.5581000 30.70000 0.8346000 28.50000 0.7414000 2.207000       1.116000  
1 1 1 7  31 5  o 16.80000 0.7463000 17.01000 1.003000  16.59000 1.106000  0.4153000      1.493000  
1 1 1 7  31 6  o 25.93000 0.5398000 26.33000 0.7387000 25.53000 0.7873000 0.8017000      1.080000  
1 1 1 7  31 7  o 20.27000 0.6392000 20.64000 0.8755000 19.89000 0.9316000 0.7462000      1.278000  
1 1 1 7  31 8  o 17.15000 0.8590000 17.61000 1.155000  16.68000 1.272000  0.9334000      1.718000  
1 1 1 7  31 9  o 14.39000 1.313000  13.21000 1.508000  15.57000 2.149000  -2.359000      2.625000  
1 1 1 7  31 10 o 18.58000 1.073000  17.59000 1.158000  19.58000 1.808000  -1.984000      2.147000  
1 1 1 7  31 11 o 33.35000 0.7996000 34.15000 0.8029000 32.55000 1.383000  1.604000       1.599000  
1 1 1 7  31 12 o 26.31000 0.8609000 26.69000 0.8757000 25.93000 1.483000  0.7677000      1.722000  
1 1 1 7  31 13 o 16.66000 1.164000  15.01000 1.373000  18.30000 1.880000  -3.291000      2.328000  
1 1 1 7  31 14 o 36.36000 0.8054000 38.04000 0.8167000 34.68000 1.388000  3.360000       1.611000  
1 1 1 7  31 15 o 28.54000 0.8668000 27.49000 0.8930000 29.58000 1.486000  -2.086000      1.734000  
1 1 1 7  31 16 o 40.94000 0.8253000 41.68000 0.8238000 40.19000 1.430000  1.485000       1.651000  
1 1 1 7  31 17 o 10.75000 1.759000  11.58000 1.790000  9.925000 3.028000  1.651000       3.517000  
1 1 1 7  31 18 o 32.48000 0.8617000 32.04000 0.9786000 32.93000 1.419000  -0.8912000     1.723000  
1 1 1 7  31 19 o 11.82000 1.870000  9.468000 2.608000  14.16000 2.681000  -4.695000      3.740000  
1 1 1 7  31 20 o 12.28000 1.927000  11.39000 2.625000  13.16000 2.820000  -1.770000      3.853000  
1 1 1 7  31 21 o 13.55000 1.657000  13.55000 1.657000  ?        ?         ?              ?         
1 1 1 7  31 22 o 14.42000 1.678000  15.88000 1.435000  12.95000 3.033000  2.936000       3.355000  
1 1 1 7  31 23 o 18.96000 1.261000  19.10000 1.208000  18.81000 2.214000  0.2904000      2.522000  
1 1 1 7  31 24 o 23.57000 1.048000  22.91000 1.078000  24.22000 1.798000  -1.313000      2.096000  
1 1 1 7  31 25 o 22.44000 1.087000  22.03000 1.119000  22.85000 1.863000  -0.8200000     2.173000  
1 1 1 7  31 26 o 31.13000 0.9013000 30.19000 0.9161000 32.06000 1.552000  -1.865000      1.803000  
1 1 1 7  31 27 o 22.35000 1.124000  22.92000 1.087000  21.77000 1.967000  1.148000       2.248000  
1 1 1 7  31 28 o 21.08000 1.202000  21.04000 1.196000  21.12000 2.085000  -0.7960000E-01 2.404000  
1 1 1 7  31 29 o 17.21000 1.463000  17.01000 1.434000  17.40000 2.550000  -0.3883000     2.925000  
1 1 1 7  31 30 o 7.981000 2.026000  8.460000 2.534000  7.501000 3.161000  0.9583000      4.051000  
1 1 1 7  31 31 o 28.05000 1.141000  28.74000 1.485000  27.35000 1.733000  1.382000       2.282000  
1 1 1 7  31 32 o 8.893000 2.121000  11.21000 3.062000  6.575000 2.936000  4.637000       4.242000  
1 1 1 7  32 0  o 19.95000 0.8677000 19.95000 0.8677000 19.95000 0.8677000 -0.000000      0.000000  
1 1 1 7  32 1  o 14.20000 0.8552000 14.74000 1.264000  13.66000 1.152000  1.081000       1.710000  
1 1 1 7  32 2  o 27.03000 0.5827000 27.15000 0.8519000 26.91000 0.7953000 0.2447000      1.165000  
1 1 1 7  32 3  o 29.58000 0.5809000 30.29000 0.8721000 28.86000 0.7676000 1.433000       1.162000  
1 1 1 7  32 4  o 27.82000 0.6096000 29.00000 0.7235000 26.63000 0.9813000 2.369000       1.219000  
1 1 1 7  32 5  o 4.675000 1.442000  4.735000 2.010000  4.615000 2.067000  0.1199000      2.884000  
1 1 1 7  32 6  o 7.151000 1.605000  6.982000 2.173000  7.321000 2.362000  -0.3386000     3.209000  
1 1 1 7  32 7  o 12.00000 1.202000  12.21000 1.601000  11.79000 1.794000  0.4185000      2.405000  
1 1 1 7  32 8  o 29.25000 0.8118000 28.26000 0.8444000 30.23000 1.387000  -1.968000      1.624000  
1 1 1 7  32 9  o 8.459000 1.662000  10.52000 1.892000  6.402000 2.732000  4.114000       3.324000  
1 1 1 7  32 10 o 44.88000 0.8257000 44.58000 0.8211000 45.18000 1.433000  -0.5959000     1.651000  
1 1 1 7  32 11 o 20.71000 1.061000  21.81000 0.9922000 19.62000 1.876000  2.189000       2.122000  
1 1 1 7  32 12 o 25.82000 0.8956000 25.00000 0.9276000 26.64000 1.532000  -1.645000      1.791000  
1 1 1 7  32 13 f 24.93000 0.9215000 25.45000 0.9351000 24.40000 1.588000  1.048000       1.843000  
1 1 1 7  32 14 o 5.341000 1.683000  5.294000 2.233000  5.389000 2.519000  -0.9467000E-01 3.367000  
1 1 1 7  32 15 o 15.97000 1.412000  17.36000 1.259000  14.57000 2.528000  2.790000       2.824000  
1 1 1 7  32 16 o 21.97000 1.022000  21.67000 1.069000  22.28000 1.741000  -0.6025000     2.043000  
1 1 1 7  32 17 o 20.59000 1.235000  21.11000 1.616000  20.07000 1.870000  1.040000       2.471000  
1 1 1 7  32 18 o 14.13000 1.665000  14.14000 1.927000  14.11000 2.716000  0.3742000E-01  3.330000  
1 1 1 7  32 19 o 21.40000 1.493000  21.40000 1.493000  ?        ?         ?              ?         
1 1 1 7  32 20 o 9.458000 2.344000  9.458000 2.344000  ?        ?         ?              ?         
1 1 1 7  32 21 o 24.00000 1.036000  23.09000 1.054000  24.90000 1.784000  -1.805000      2.072000  
1 1 1 7  32 22 o 8.088000 1.969000  8.460000 2.428000  7.717000 3.100000  0.7429000      3.938000  
1 1 1 7  32 23 o 14.55000 1.631000  16.03000 1.450000  13.07000 2.921000  2.959000       3.262000  
1 1 1 7  32 24 o 11.77000 1.836000  14.13000 1.638000  9.408000 3.288000  4.725000       3.673000  
1 1 1 7  32 25 o 19.43000 1.242000  17.91000 1.342000  20.94000 2.089000  -3.031000      2.483000  
1 1 1 7  32 26 o 18.98000 1.320000  19.74000 1.241000  18.21000 2.329000  1.532000       2.639000  
1 1 1 7  32 27 o 16.76000 1.626000  20.01000 1.262000  13.51000 2.997000  6.505000       3.251000  
1 1 1 7  32 28 o 11.02000 1.948000  10.57000 2.328000  11.47000 3.124000  -0.8963000     3.896000  
1 1 1 7  32 29 o 5.577000 1.795000  4.557000 2.122000  6.597000 2.896000  -2.040000      3.590000  
1 1 1 7  32 30 o 8.573000 2.258000  8.726000 3.131000  8.420000 3.254000  0.3065000      4.516000  
1 1 1 7  32 31 o 16.55000 2.529000  ?        ?         16.55000 2.529000  ?              ?         
1 1 1 7  33 0  o 12.79000 1.544000  12.79000 1.544000  12.79000 1.544000  0.000000       0.000000  
1 1 1 7  33 1  o 23.07000 0.7074000 23.76000 0.9321000 22.38000 1.064000  1.378000       1.415000  
1 1 1 7  33 2  o 15.82000 1.117000  15.69000 1.754000  15.94000 1.384000  -0.2523000     2.234000  
1 1 1 7  33 3  o 33.99000 0.7139000 34.58000 0.7152000 33.39000 1.236000  1.185000       1.428000  
1 1 1 7  33 4  o 24.87000 0.6892000 25.59000 0.9194000 24.16000 1.027000  1.436000       1.378000  
1 1 1 7  33 5  o 16.79000 1.158000  15.64000 1.357000  17.94000 1.875000  -2.293000      2.315000  
1 1 1 7  33 6  o 34.37000 0.8061000 34.81000 0.8256000 33.92000 1.385000  0.8830000      1.612000  
1 1 1 7  33 7  o 23.75000 0.9205000 22.99000 0.9912000 24.52000 1.551000  -1.534000      1.841000  
1 1 1 7  33 8  o 5.417000 1.703000  4.407000 2.016000  6.427000 2.745000  -2.020000      3.406000  
1 1 1 7  33 9  f 17.82000 1.202000  17.96000 1.199000  17.67000 2.082000  0.2915000      2.403000  
1 1 1 7  33 10 f 19.53000 1.140000  19.99000 1.105000  19.07000 1.995000  0.9191000      2.281000  
1 1 1 7  33 11 o 39.77000 0.8297000 39.32000 0.8305000 40.23000 1.437000  -0.9092000     1.659000  
1 1 1 7  33 12 o 22.35000 1.018000  22.13000 1.050000  22.56000 1.745000  -0.4287000     2.036000  
1 1 1 7  33 13 o 20.93000 1.090000  20.77000 1.100000  21.09000 1.882000  -0.3217000     2.180000  
1 1 1 7  33 14 o 21.78000 1.050000  21.38000 1.095000  22.18000 1.792000  -0.8000000     2.100000  
1 1 1 7  33 15 o 13.29000 1.690000  12.80000 2.006000  13.78000 2.721000  -0.9852000     3.380000  
1 1 1 7  33 16 o 16.74000 1.590000  16.57000 2.145000  16.92000 2.347000  -0.3542000     3.180000  
1 1 1 7  33 17 o 30.70000 1.261000  30.73000 1.965000  30.68000 1.582000  0.4601000E-01  2.522000  
1 1 1 7  33 18 o 19.65000 1.646000  19.65000 1.646000  ?        ?         ?              ?         
1 1 1 7  33 19 o 13.13000 1.740000  14.24000 1.610000  12.02000 3.086000  2.227000       3.480000  
1 1 1 7  33 20 o 15.84000 1.401000  14.97000 1.565000  16.71000 2.324000  -1.739000      2.802000  
1 1 1 7  33 21 o 7.658000 2.051000  6.633000 2.509000  8.683000 3.246000  -2.050000      4.103000  
1 1 1 7  33 22 o 23.66000 1.125000  25.62000 1.028000  21.70000 2.001000  3.918000       2.249000  
1 1 1 7  33 23 o 31.44000 0.9308000 30.69000 0.9477000 32.18000 1.602000  -1.483000      1.862000  
1 1 1 7  33 24 o 6.865000 1.955000  6.682000 2.514000  7.048000 2.994000  -0.3662000     3.910000  
1 1 1 7  33 25 o 7.012000 1.982000  5.686000 2.397000  8.338000 3.157000  -2.653000      3.964000  
1 1 1 7  33 26 o 18.87000 1.243000  18.67000 1.356000  19.07000 2.083000  -0.4018000     2.486000  
1 1 1 7  33 27 o 27.93000 0.9835000 27.71000 1.021000  28.14000 1.682000  -0.4300000     1.967000  
1 1 1 7  33 28 o 5.721000 1.823000  5.627000 2.458000  5.814000 2.694000  -0.1861000     3.646000  
1 1 1 7  33 29 o 34.62000 1.066000  34.84000 1.433000  34.39000 1.579000  0.4585000      2.132000  
1 1 1 7  34 0  o 48.78000 1.429000  48.78000 1.429000  48.78000 1.429000  0.000000       0.000000  
1 1 1 7  34 2  o 8.658000 3.211000  8.658000 3.211000  ?        ?         ?              ?         
1 1 1 7  34 3  o 10.03000 2.402000  10.03000 2.402000  ?        ?         ?              ?         
1 1 1 7  34 4  o 28.12000 0.9258000 26.79000 1.093000  29.44000 1.495000  -2.649000      1.852000  
1 1 1 7  34 5  o 22.21000 0.9832000 21.62000 1.060000  22.80000 1.656000  -1.182000      1.966000  
1 1 1 7  34 6  o 13.78000 1.488000  13.92000 1.533000  13.64000 2.551000  0.2803000      2.976000  
1 1 1 7  34 7  o 9.251000 1.857000  9.694000 2.183000  8.807000 3.004000  0.8864000      3.714000  
1 1 1 7  34 8  o 18.85000 1.155000  19.33000 1.158000  18.37000 1.998000  0.9579000      2.309000  
1 1 1 7  34 9  o 12.01000 1.705000  11.22000 1.946000  12.79000 2.799000  -1.575000      3.409000  
1 1 1 7  34 10 f 10.84000 1.825000  11.15000 1.952000  10.53000 3.085000  0.6192000      3.650000  
1 1 1 7  34 11 o 7.807000 1.927000  8.273000 2.415000  7.341000 3.003000  0.9318000      3.854000  
1 1 1 7  34 12 o 9.750000 1.963000  7.902000 2.450000  11.60000 3.068000  -3.695000      3.926000  
1 1 1 7  34 13 o 24.95000 0.9797000 24.39000 1.022000  25.50000 1.672000  -1.108000      1.959000  
1 1 1 7  34 14 o 8.906000 2.039000  9.279000 2.589000  8.532000 3.149000  0.7478000      4.077000  
1 1 1 7  34 15 o 17.17000 1.576000  18.73000 1.931000  15.61000 2.491000  3.113000       3.152000  
1 1 1 7  34 16 o 25.10000 1.150000  25.08000 1.491000  25.11000 1.751000  -0.2723000E-01 2.300000  
1 1 1 7  34 17 o 5.158000 2.423000  5.158000 2.423000  ?        ?         ?              ?         
1 1 1 7  34 18 o 23.89000 1.064000  24.34000 1.058000  23.44000 1.846000  0.9002000      2.127000  
1 1 1 7  34 19 f 7.472000 2.033000  6.514000 2.523000  8.429000 3.187000  -1.916000      4.065000  
1 1 1 7  34 20 o 22.58000 1.088000  23.56000 1.117000  21.59000 1.868000  1.975000       2.177000  
1 1 1 7  34 21 o 23.63000 1.063000  24.48000 1.085000  22.79000 1.829000  1.695000       2.127000  
1 1 1 7  34 22 o 13.49000 1.675000  12.52000 1.980000  14.46000 2.701000  -1.939000      3.349000  
1 1 1 7  34 23 o 11.13000 1.922000  11.29000 2.164000  10.96000 3.176000  0.3381000      3.843000  
1 1 1 7  34 24 o 18.21000 1.270000  17.71000 1.395000  18.71000 2.122000  -1.009000      2.540000  
1 1 1 7  34 25 o 6.662000 1.953000  5.973000 2.448000  7.351000 3.045000  -1.378000      3.907000  
1 1 1 7  34 26 f 14.42000 1.618000  13.99000 1.789000  14.85000 2.696000  -0.8600000     3.235000  
1 1 1 7  34 27 o 16.44000 1.649000  16.07000 2.261000  16.81000 2.402000  -0.7420000     3.299000  
1 1 1 7  34 28 o 17.63000 1.531000  17.72000 1.903000  17.54000 2.400000  0.1808000      3.063000  
1 1 1 7  35 2  o 8.628000 3.017000  8.628000 3.017000  ?        ?         ?              ?         
1 1 1 7  35 3  o 7.087000 2.065000  6.917000 2.815000  7.257000 3.023000  -0.3403000     4.131000  
1 1 1 7  35 4  o 14.70000 1.614000  15.69000 1.683000  13.72000 2.753000  1.968000       3.227000  
1 1 1 7  35 5  f 12.72000 1.840000  14.37000 1.888000  11.08000 3.158000  3.298000       3.680000  
1 1 1 7  35 6  o 14.58000 1.624000  13.07000 2.101000  16.08000 2.478000  -3.004000      3.249000  
1 1 1 7  35 7  o 17.51000 1.415000  19.05000 1.477000  15.97000 2.414000  3.077000       2.830000  
1 1 1 7  35 8  o 16.97000 1.389000  14.93000 1.884000  19.00000 2.040000  -4.074000      2.777000  
1 1 1 7  35 9  o 5.103000 1.670000  4.979000 2.217000  5.227000 2.498000  -0.2473000     3.340000  
1 1 1 7  35 10 o 6.443000 1.848000  3.508000 1.738000  9.378000 3.262000  -5.869000      3.696000  
1 1 1 7  35 11 o 7.561000 2.036000  5.602000 2.356000  9.519000 3.321000  -3.917000      4.071000  
1 1 1 7  35 12 o 33.72000 0.8977000 32.79000 0.9017000 34.64000 1.553000  -1.854000      1.795000  
1 1 1 7  35 13 o 18.24000 1.331000  16.71000 1.695000  19.76000 2.053000  -3.052000      2.662000  
1 1 1 7  35 14 o 8.558000 1.936000  11.22000 2.745000  5.895000 2.731000  5.326000       3.872000  
1 1 1 7  35 15 o 6.283000 1.978000  5.529000 2.535000  7.037000 3.037000  -1.508000      3.955000  
1 1 1 7  35 16 o 16.52000 1.475000  16.52000 1.475000  ?        ?         ?              ?         
1 1 1 7  35 17 o 9.281000 1.984000  9.487000 2.402000  9.075000 3.159000  0.4125000      3.968000  
1 1 1 7  35 18 o 10.97000 1.864000  12.27000 1.971000  9.673000 3.164000  2.599000       3.728000  
1 1 1 7  35 19 o 7.146000 1.989000  6.632000 2.523000  7.660000 3.076000  -1.028000      3.978000  
1 1 1 7  35 20 o 29.13000 0.9329000 29.29000 0.9741000 28.97000 1.591000  0.3170000      1.866000  
1 1 1 7  35 21 o 11.71000 1.821000  13.99000 1.725000  9.429000 3.207000  4.559000       3.641000  
1 1 1 7  35 22 o 10.57000 1.925000  11.60000 2.120000  9.533000 3.214000  2.064000       3.850000  
1 1 1 7  35 23 o 26.21000 0.9963000 26.14000 1.059000  26.28000 1.688000  -0.1442000     1.993000  
1 1 1 7  35 24 o 31.40000 0.9313000 31.55000 0.9663000 31.26000 1.592000  0.2941000      1.863000  
1 1 1 7  35 25 o 30.78000 0.9737000 29.97000 1.121000  31.59000 1.592000  -1.621000      1.947000  
1 1 1 7  35 26 o 8.356000 2.211000  7.039000 2.917000  9.674000 3.322000  -2.636000      4.421000  
1 1 1 7  35 27 f 7.568000 3.139000  ?        ?         7.568000 3.139000  ?              ?         
1 1 1 7  36 1  o 20.82000 1.856000  20.82000 1.856000  ?        ?         ?              ?         
1 1 1 7  36 2  o 9.091000 2.303000  8.728000 3.145000  9.453000 3.365000  -0.7256000     4.606000  
1 1 1 7  36 3  o 8.560000 2.273000  7.257000 2.967000  9.863000 3.445000  -2.606000      4.546000  
1 1 1 7  36 4  f 5.445000 1.771000  5.280000 2.344000  5.609000 2.656000  -0.3296000     3.542000  
1 1 1 7  36 5  o 4.695000 1.606000  4.221000 2.033000  5.168000 2.488000  -0.9475000     3.213000  
1 1 1 7  36 6  o 9.164000 2.073000  9.810000 2.648000  8.518000 3.190000  1.292000       4.146000  
1 1 1 7  36 7  o 9.768000 2.103000  9.236000 2.757000  10.30000 3.175000  -1.064000      4.205000  
1 1 1 7  36 8  o 34.28000 0.9339000 33.93000 1.103000  34.62000 1.507000  -0.6949000     1.868000  
1 1 1 7  36 9  o 7.208000 2.051000  7.199000 2.780000  7.217000 3.017000  -0.1757000E-01 4.103000  
1 1 1 7  36 10 o 19.77000 1.313000  20.56000 1.509000  18.98000 2.150000  1.577000       2.627000  
1 1 1 7  36 11 o 13.90000 1.850000  14.30000 2.139000  13.51000 3.020000  0.7908000      3.700000  
1 1 1 7  36 12 f 26.68000 1.179000  24.66000 1.637000  28.69000 1.697000  -4.040000      2.358000  
1 1 1 7  36 13 o 8.075000 2.083000  9.051000 2.846000  7.098000 3.043000  1.953000       4.167000  
1 1 1 7  36 14 o 12.37000 2.549000  12.43000 3.797000  12.30000 3.400000  0.1326000      5.097000  
1 1 1 7  36 15 o 17.07000 1.428000  17.07000 1.428000  ?        ?         ?              ?         
1 1 1 7  36 16 o 12.17000 1.843000  11.66000 2.067000  12.67000 3.052000  -1.013000      3.686000  
1 1 1 7  36 17 o 7.234000 2.011000  6.410000 2.495000  8.057000 3.155000  -1.648000      4.023000  
1 1 1 7  36 18 o 9.736000 1.944000  10.92000 2.209000  8.550000 3.199000  2.373000       3.888000  
1 1 1 7  36 19 f 20.57000 1.171000  19.56000 1.309000  21.58000 1.942000  -2.019000      2.342000  
1 1 1 7  36 20 o 12.60000 1.841000  14.66000 1.695000  10.53000 3.268000  4.129000       3.682000  
1 1 1 7  36 21 o 22.37000 1.103000  21.81000 1.210000  22.94000 1.844000  -1.128000      2.205000  
1 1 1 7  36 22 o 7.330000 1.998000  7.548000 2.606000  7.112000 3.030000  0.4362000      3.997000  
1 1 1 7  36 23 o 12.50000 1.858000  13.09000 1.928000  11.91000 3.175000  1.177000       3.715000  
1 1 1 7  36 24 o 11.34000 2.045000  11.96000 2.433000  10.71000 3.288000  1.252000       4.091000  
1 1 1 7  36 25 o 24.70000 1.270000  27.10000 1.579000  22.30000 1.990000  4.794000       2.540000  
1 1 1 7  37 5  o 5.423000 2.383000  5.423000 2.383000  ?        ?         ?              ?         
1 1 1 7  37 6  o 33.67000 1.598000  ?        ?         33.67000 1.598000  ?              ?         
1 1 1 7  37 7  o 6.753000 2.023000  5.707000 2.519000  7.800000 3.165000  -2.093000      4.045000  
1 1 1 7  37 8  o 12.12000 1.971000  13.60000 2.203000  10.63000 3.268000  2.978000       3.942000  
1 1 1 7  37 9  o 24.08000 1.135000  23.18000 1.398000  24.98000 1.788000  -1.800000      2.270000  
1 1 1 7  37 10 o 21.28000 1.252000  21.10000 1.496000  21.46000 2.007000  -0.3646000     2.503000  
1 1 1 7  37 11 o 21.56000 1.323000  20.48000 1.821000  22.64000 1.920000  -2.158000      2.646000  
1 1 1 7  37 12 o 15.73000 1.708000  15.80000 1.977000  15.67000 2.786000  0.1300000      3.417000  
1 1 1 7  37 13 o 25.78000 2.472000  25.78000 2.472000  ?        ?         ?              ?         
1 1 1 7  37 14 o 6.167000 2.657000  6.167000 2.657000  ?        ?         ?              ?         
1 1 1 7  37 15 f 16.51000 1.685000  17.06000 1.844000  15.96000 2.820000  1.103000       3.370000  
1 1 1 7  37 16 o 8.227000 2.205000  7.643000 2.847000  8.811000 3.367000  -1.168000      4.410000  
1 1 1 7  37 17 o 21.81000 1.277000  21.35000 1.488000  22.27000 2.076000  -0.9189000     2.554000  
1 1 1 7  37 18 o 10.98000 2.067000  12.31000 2.408000  9.661000 3.359000  2.647000       4.133000  
1 1 1 7  37 19 o 20.90000 1.290000  20.87000 1.492000  20.93000 2.105000  -0.6173000E-01 2.580000  
1 1 1 7  37 20 o 12.91000 1.949000  14.95000 2.053000  10.87000 3.314000  4.074000       3.898000  
1 1 1 7  37 21 o 9.284000 2.178000  9.312000 2.876000  9.256000 3.272000  0.5677000E-01  4.356000  
1 1 1 7  37 22 o 11.79000 2.078000  12.98000 2.430000  10.60000 3.372000  2.381000       4.156000  
1 1 1 7  37 23 o 14.48000 2.055000  15.25000 2.720000  13.71000 3.081000  1.537000       4.109000  
1 1 1 7  37 24 o 31.28000 1.657000  ?        ?         31.28000 1.657000  ?              ?         
1 1 1 7  38 10 o 8.394000 3.120000  8.394000 3.120000  ?        ?         ?              ?         
1 1 1 7  38 11 o 22.02000 2.584000  22.02000 2.584000  ?        ?         ?              ?         
1 1 1 7  38 12 o 22.81000 2.480000  22.81000 2.480000  ?        ?         ?              ?         
1 1 1 7  38 13 o 8.246000 2.234000  7.698000 2.903000  8.795000 3.396000  -1.097000      4.468000  
1 1 1 7  38 14 o 9.298000 2.220000  8.459000 2.890000  10.14000 3.371000  -1.678000      4.440000  
1 1 1 7  38 15 o 19.28000 1.343000  18.30000 1.709000  20.26000 2.072000  -1.954000      2.685000  
1 1 1 7  38 16 o 6.169000 1.893000  6.839000 2.747000  5.498000 2.605000  1.341000       3.786000  
1 1 1 7  38 17 o 6.516000 1.992000  6.438000 2.711000  6.594000 2.919000  -0.1554000     3.984000  
1 1 1 7  38 18 f 7.655000 2.129000  7.244000 2.823000  8.065000 3.187000  -0.8219000     4.258000  
1 1 1 7  38 19 o 14.76000 1.708000  13.55000 2.345000  15.97000 2.485000  -2.419000      3.417000  
1 1 1 7  38 20 o 6.973000 2.049000  7.218000 2.894000  6.727000 2.901000  0.4910000      4.098000  
1 1 1 7  38 21 o 23.95000 1.384000  24.74000 1.940000  23.17000 1.975000  1.577000       2.768000  
1 1 1 7  38 22 o 17.94000 1.716000  20.09000 2.280000  15.79000 2.565000  4.296000       3.432000  
1 1 1 7  38 23 o 7.810000 3.070000  ?        ?         7.810000 3.070000  ?              ?         
1 1 1 7  39 16 o 9.860000 3.431000  9.860000 3.431000  ?        ?         ?              ?         
1 1 1 7  39 17 f 22.53000 2.108000  22.53000 2.108000  ?        ?         ?              ?         
1 1 1 7  39 18 o 6.659000 2.077000  7.945000 3.288000  5.373000 2.538000  2.572000       4.153000  
1 1 1 7  39 19 o 5.993000 1.963000  5.444000 2.624000  6.541000 2.921000  -1.098000      3.927000  
1 1 1 8  0  0  o 502.9000 8.336000  502.9000 8.336000  502.9000 8.336000  -0.000000      0.000000  
1 1 1 8  0  1  f 324.3000 3.794000  324.3000 3.794000  324.3000 3.794000  -0.000000      0.000000  
1 1 1 8  0  2  o 247.4000 2.899000  247.4000 2.899000  247.4000 2.899000  -0.000000      0.000000  
1 1 1 8  0  3  o 250.0000 2.929000  250.0000 2.929000  250.0000 2.929000  -0.000000      0.000000  
1 1 1 8  0  4  o 316.5000 3.705000  316.5000 3.705000  316.5000 3.705000  -0.000000      0.000000  
1 1 1 8  0  5  o 44.76000 0.6745000 44.76000 0.6745000 44.76000 0.6745000 0.000000       0.000000  
1 1 1 8  0  6  o 166.4000 1.964000  166.4000 1.964000  166.4000 1.964000  -0.000000      0.000000  
1 1 1 8  0  7  o 499.2000 8.271000  499.2000 8.271000  499.2000 8.271000  -0.000000      0.000000  
1 1 1 8  0  8  o 599.1000 9.935000  599.1000 9.935000  599.1000 9.935000  -0.000000      0.000000  
1 1 1 8  0  9  o 255.0000 4.231000  255.0000 4.231000  255.0000 4.231000  -0.000000      0.000000  
1 1 1 8  0  10 o 203.1000 3.380000  203.1000 3.380000  203.1000 3.380000  -0.000000      0.000000  
1 1 1 8  0  11 o 101.4000 1.423000  101.4000 1.423000  101.4000 1.423000  -0.000000      0.000000  
1 1 1 8  0  12 o 45.67000 1.041000  45.67000 1.041000  45.67000 1.041000  -0.000000      0.000000  
1 1 1 8  0  13 o 423.3000 4.954000  423.3000 4.954000  423.3000 4.954000  -0.000000      0.000000  
1 1 1 8  0  14 o 69.14000 1.027000  69.14000 1.027000  69.14000 1.027000  -0.000000      0.000000  
1 1 1 8  0  15 o 123.6000 1.475000  123.6000 1.475000  123.6000 1.475000  -0.000000      0.000000  
1 1 1 8  0  16 o 77.71000 0.9658000 77.71000 0.9658000 77.71000 0.9658000 -0.000000      0.000000  
1 1 1 8  0  17 o 18.05000 0.9799000 18.05000 0.9799000 18.05000 0.9799000 -0.000000      0.000000  
1 1 1 8  0  18 o 101.5000 1.413000  101.5000 1.413000  101.5000 1.413000  -0.000000      0.000000  
1 1 1 8  0  19 o 181.0000 2.134000  181.0000 2.134000  181.0000 2.134000  -0.000000      0.000000  
1 1 1 8  0  20 o 26.15000 0.7418000 26.15000 0.7418000 26.15000 0.7418000 -0.000000      0.000000  
1 1 1 8  0  21 o 164.3000 1.938000  164.3000 1.938000  164.3000 1.938000  -0.000000      0.000000  
1 1 1 8  0  22 o 4.838000 2.448000  4.838000 2.448000  4.838000 2.448000  -0.000000      0.000000  
1 1 1 8  0  23 o 195.1000 2.294000  195.1000 2.294000  195.1000 2.294000  -0.000000      0.000000  
1 1 1 8  0  24 o 57.12000 1.085000  57.12000 1.085000  57.12000 1.085000  -0.000000      0.000000  
1 1 1 8  0  25 o 95.95000 1.161000  95.95000 1.161000  95.95000 1.161000  -0.000000      0.000000  
1 1 1 8  0  26 o 382.3000 4.489000  382.3000 4.489000  382.3000 4.489000  -0.000000      0.000000  
1 1 1 8  0  27 o 116.7000 1.396000  116.7000 1.396000  116.7000 1.396000  -0.000000      0.000000  
1 1 1 8  0  28 o 119.2000 1.426000  119.2000 1.426000  119.2000 1.426000  -0.000000      0.000000  
1 1 1 8  0  29 o 68.93000 1.269000  68.93000 1.269000  68.93000 1.269000  -0.000000      0.000000  
1 1 1 8  0  31 o 133.7000 1.591000  133.7000 1.591000  133.7000 1.591000  -0.000000      0.000000  
1 1 1 8  0  32 o 53.74000 1.092000  53.74000 1.092000  53.74000 1.092000  -0.000000      0.000000  
1 1 1 8  0  33 o 71.54000 1.292000  71.54000 1.292000  71.54000 1.292000  -0.000000      0.000000  
1 1 1 8  0  34 o 3.978000 2.502000  3.978000 2.502000  3.978000 2.502000  -0.000000      0.000000  
1 1 1 8  0  35 o 53.60000 1.105000  53.60000 1.105000  53.60000 1.105000  -0.000000      0.000000  
1 1 1 8  0  36 o 42.88000 1.156000  42.88000 1.156000  42.88000 1.156000  -0.000000      0.000000  
1 1 1 8  0  37 o 13.44000 1.983000  13.44000 1.983000  13.44000 1.983000  -0.000000      0.000000  
1 1 1 8  0  38 o 60.27000 0.9639000 60.27000 0.9639000 60.27000 0.9639000 -0.000000      0.000000  
1 1 1 8  0  39 o 62.00000 0.8370000 62.00000 0.8370000 62.00000 0.8370000 -0.000000      0.000000  
1 1 1 8  0  40 f 67.09000 1.033000  67.09000 1.033000  67.09000 1.033000  -0.000000      0.000000  
1 1 1 8  0  41 o 22.01000 1.085000  22.01000 1.085000  22.01000 1.085000  -0.000000      0.000000  
1 1 1 8  0  42 o 43.71000 0.7258000 43.71000 0.7258000 43.71000 0.7258000 -0.000000      0.000000  
1 1 1 8  0  43 o 27.09000 0.7995000 27.09000 0.7995000 27.09000 0.7995000 -0.000000      0.000000  
1 1 1 8  0  44 o 42.34000 0.7305000 42.34000 0.7305000 42.34000 0.7305000 -0.000000      0.000000  
1 1 1 8  0  45 o 32.22000 0.7524000 32.22000 0.7524000 32.22000 0.7524000 -0.000000      0.000000  
1 1 1 8  0  46 o 18.56000 1.083000  18.56000 1.083000  18.56000 1.083000  -0.000000      0.000000  
1 1 1 8  0  47 o 20.18000 1.025000  20.18000 1.025000  20.18000 1.025000  -0.000000      0.000000  
1 1 1 8  0  48 o 3.503000 2.281000  3.503000 2.281000  3.503000 2.281000  -0.000000      0.000000  
1 1 1 8  0  49 f 30.28000 0.8170000 30.28000 0.8170000 30.28000 0.8170000 -0.000000      0.000000  
1 1 1 8  0  50 o 11.91000 2.567000  11.91000 2.567000  11.91000 2.567000  -0.000000      0.000000  
1 1 1 8  0  51 o 52.53000 0.9006000 52.53000 0.9006000 52.53000 0.9006000 -0.000000      0.000000  
1 1 1 8  0  52 o 3.026000 2.170000  3.026000 2.170000  3.026000 2.170000  -0.000000      0.000000  
1 1 1 8  0  53 o 2.838000 2.022000  2.838000 2.022000  2.838000 2.022000  -0.000000      0.000000  
1 1 1 8  0  54 f 4.529000 2.686000  4.529000 2.686000  4.529000 2.686000  -0.000000      0.000000  
1 1 1 8  0  55 o 27.76000 0.9233000 27.76000 0.9233000 27.76000 0.9233000 -0.000000      0.000000  
1 1 1 8  0  56 o 47.19000 0.8158000 47.19000 0.8158000 47.19000 0.8158000 -0.000000      0.000000  
1 1 1 8  0  57 o 33.84000 0.8509000 33.84000 0.8509000 33.84000 0.8509000 -0.000000      0.000000  
1 1 1 8  0  58 o 12.89000 1.859000  12.89000 1.859000  12.89000 1.859000  -0.000000      0.000000  
1 1 1 8  0  59 o 19.38000 1.217000  19.38000 1.217000  19.38000 1.217000  -0.000000      0.000000  
1 1 1 8  0  60 o 8.695000 2.951000  8.695000 2.951000  8.695000 2.951000  -0.000000      0.000000  
1 1 1 8  0  61 o 11.66000 2.705000  11.66000 2.705000  11.66000 2.705000  -0.000000      0.000000  
1 1 1 8  0  62 f 16.18000 1.957000  16.18000 1.957000  16.18000 1.957000  -0.000000      0.000000  
1 1 1 8  1  0  o 405.2000 4.739000  405.2000 4.739000  405.2000 4.739000  -0.000000      0.000000  
1 1 1 8  1  1  o 140.5000 1.173000  142.3000 1.679000  138.7000 1.639000  3.598000       2.347000  
1 1 1 8  1  2  o 172.5000 1.436000  173.3000 2.038000  171.7000 2.022000  1.645000       2.871000  
1 1 1 8  1  3  o 131.1000 1.097000  130.2000 1.542000  132.0000 1.561000  -1.731000      2.194000  
1 1 1 8  1  4  o 370.6000 3.067000  371.1000 4.342000  370.2000 4.332000  0.8707000      6.134000  
1 1 1 8  1  5  o 115.8000 0.9750000 116.9000 1.390000  114.7000 1.367000  2.267000       1.950000  
1 1 1 8  1  6  f 438.8000 4.450000  438.9000 5.134000  438.7000 7.269000  0.1824000      8.900000  
1 1 1 8  1  7  o 322.9000 3.452000  322.6000 4.360000  323.2000 5.354000  -0.6179000     6.904000  
1 1 1 8  1  8  o 111.5000 1.334000  111.5000 1.888000  111.4000 1.885000  0.7558000E-01  2.668000  
1 1 1 8  1  9  o 32.10000 0.7438000 30.73000 1.075000  33.48000 1.029000  -2.749000      1.488000  
1 1 1 8  1  10 o 114.9000 1.256000  114.2000 1.935000  115.7000 1.601000  -1.513000      2.512000  
1 1 1 8  1  11 o 222.0000 2.257000  221.0000 3.676000  223.0000 2.621000  -1.957000      4.515000  
1 1 1 8  1  12 o 244.1000 2.184000  241.9000 3.277000  246.4000 2.888000  -4.446000      4.368000  
1 1 1 8  1  13 o 245.5000 2.035000  244.7000 2.870000  246.2000 2.885000  -1.437000      4.070000  
1 1 1 8  1  14 o 249.5000 2.068000  249.8000 2.929000  249.2000 2.922000  0.5336000      4.137000  
1 1 1 8  1  15 o 254.0000 2.105000  254.5000 2.983000  253.5000 2.971000  0.9688000      4.211000  
1 1 1 8  1  16 o 174.9000 1.456000  175.2000 2.064000  174.5000 2.055000  0.7141000      2.912000  
1 1 1 8  1  17 o 187.7000 1.688000  186.7000 2.197000  188.7000 2.564000  -1.999000      3.377000  
1 1 1 8  1  18 o 228.9000 1.958000  230.5000 2.419000  227.2000 3.080000  3.325000       3.916000  
1 1 1 8  1  19 o 185.8000 1.545000  186.2000 2.190000  185.4000 2.181000  0.7604000      3.091000  
1 1 1 8  1  20 o 116.1000 0.9784000 115.0000 1.369000  117.3000 1.398000  -2.321000      1.957000  
1 1 1 8  1  21 o 198.6000 1.651000  198.9000 2.337000  198.4000 2.332000  0.4567000      3.301000  
1 1 1 8  1  22 o 100.3000 0.8518000 99.69000 1.198000  100.8000 1.211000  -1.140000      1.704000  
1 1 1 8  1  23 o 54.53000 0.5227000 54.82000 0.7433000 54.24000 0.7351000 0.5753000      1.045000  
1 1 1 8  1  24 o 156.5000 1.307000  157.2000 1.858000  155.8000 1.839000  1.399000       2.614000  
1 1 1 8  1  25 o 170.6000 1.422000  171.6000 2.023000  169.5000 1.998000  2.085000       2.843000  
1 1 1 8  1  26 o 102.6000 0.8743000 103.9000 1.250000  101.4000 1.222000  2.523000       1.749000  
1 1 1 8  1  27 o 52.48000 0.6413000 51.64000 0.7399000 53.31000 1.048000  -1.669000      1.283000  
1 1 1 8  1  28 o 129.9000 1.180000  128.3000 1.764000  131.6000 1.567000  -3.295000      2.360000  
1 1 1 8  1  29 o 74.79000 0.6756000 74.23000 0.9517000 75.36000 0.9593000 -1.126000      1.351000  
1 1 1 8  1  30 o 24.26000 0.6897000 26.29000 0.8421000 22.22000 1.092000  4.069000       1.379000  
1 1 1 8  1  31 o 86.32000 0.9248000 86.37000 1.511000  86.26000 1.067000  0.1117000      1.850000  
1 1 1 8  1  32 o 120.7000 1.318000  121.2000 2.049000  120.2000 1.659000  0.9379000      2.636000  
1 1 1 8  1  33 o 72.71000 1.096000  ?        ?         72.71000 1.096000  ?              ?         
1 1 1 8  1  34 o 40.32000 0.6233000 40.46000 0.7206000 40.19000 1.017000  0.2717000      1.247000  
1 1 1 8  1  35 o 100.8000 1.114000  102.8000 1.450000  98.82000 1.691000  3.972000       2.228000  
1 1 1 8  1  36 o 49.54000 1.131000  ?        ?         49.54000 1.131000  ?              ?         
1 1 1 8  1  37 o 35.00000 0.6247000 34.28000 0.8608000 35.72000 0.9056000 -1.442000      1.249000  
1 1 1 8  1  38 o 27.96000 0.6181000 27.83000 0.7811000 28.09000 0.9581000 -0.2622000     1.236000  
1 1 1 8  1  39 o 112.1000 1.034000  112.3000 1.355000  111.9000 1.563000  0.4211000      2.069000  
1 1 1 8  1  40 o 72.73000 0.6615000 72.67000 0.9358000 72.79000 0.9353000 -0.1201000     1.323000  
1 1 1 8  1  41 o 84.93000 0.7481000 84.59000 1.054000  85.28000 1.062000  -0.6904000     1.496000  
1 1 1 8  1  42 o 5.854000 1.552000  5.155000 2.142000  6.553000 2.248000  -1.398000      3.105000  
1 1 1 8  1  43 o 64.74000 0.6620000 64.32000 1.002000  65.16000 0.8648000 -0.8387000     1.324000  
1 1 1 8  1  44 o 21.72000 0.6486000 22.08000 0.9082000 21.36000 0.9261000 0.7241000      1.297000  
1 1 1 8  1  45 f 32.04000 0.5316000 31.37000 0.7632000 32.71000 0.7402000 -1.336000      1.063000  
1 1 1 8  1  46 o 37.53000 0.5185000 37.71000 0.7389000 37.34000 0.7274000 0.3675000      1.037000  
1 1 1 8  1  47 o 24.88000 0.6171000 25.30000 0.8754000 24.45000 0.8701000 0.8522000      1.234000  
1 1 1 8  1  48 o 16.03000 0.9187000 14.37000 1.427000  17.70000 1.157000  -3.335000      1.837000  
1 1 1 8  1  49 o 45.28000 0.6462000 44.96000 1.040000  45.59000 0.7670000 -0.6294000     1.292000  
1 1 1 8  1  50 o 30.71000 0.6298000 30.67000 0.9239000 30.75000 0.8560000 -0.8106000E-01 1.260000  
1 1 1 8  1  51 o 14.46000 1.620000  15.12000 1.719000  13.79000 2.747000  1.337000       3.241000  
1 1 1 8  1  52 o 25.85000 0.7292000 26.13000 1.117000  25.56000 0.9381000 0.5696000      1.458000  
1 1 1 8  1  53 o 26.92000 0.7546000 26.79000 1.040000  27.06000 1.094000  -0.2723000     1.509000  
1 1 1 8  1  54 o 31.26000 0.6069000 30.74000 0.8633000 31.77000 0.8531000 -1.030000      1.214000  
1 1 1 8  1  55 o 21.32000 0.7843000 21.46000 1.110000  21.19000 1.109000  0.2677000      1.569000  
1 1 1 8  1  56 o 43.88000 0.5685000 44.22000 0.8015000 43.53000 0.8065000 0.6943000      1.137000  
1 1 1 8  1  57 o 20.62000 0.8242000 20.39000 1.179000  20.85000 1.153000  -0.4622000     1.648000  
1 1 1 8  1  58 o 28.18000 0.6574000 28.45000 0.9175000 27.91000 0.9416000 0.5395000      1.315000  
1 1 1 8  1  59 o 14.42000 1.125000  14.91000 1.506000  13.93000 1.672000  0.9788000      2.250000  
1 1 1 8  1  60 o 12.67000 1.517000  11.78000 2.477000  13.56000 1.753000  -1.779000      3.034000  
1 1 1 8  1  61 o 14.35000 1.405000  13.33000 2.335000  15.37000 1.561000  -2.035000      2.809000  
1 1 1 8  1  62 o 15.37000 1.962000  13.49000 3.123000  17.25000 2.376000  -3.759000      3.924000  
1 1 1 8  1  63 o 14.47000 2.074000  13.82000 2.969000  15.12000 2.896000  -1.297000      4.147000  
1 1 1 8  2  0  o 262.7000 3.078000  262.7000 3.078000  262.7000 3.078000  0.000000       0.000000  
1 1 1 8  2  1  o 324.8000 2.688000  324.6000 3.797000  324.9000 3.807000  -0.3263000     5.377000  
1 1 1 8  2  2  o 418.3000 3.461000  421.9000 4.934000  414.6000 4.855000  7.249000       6.922000  
1 1 1 8  2  3  o 285.5000 2.365000  287.1000 3.361000  283.8000 3.328000  3.237000       4.730000  
1 1 1 8  2  4  o 111.2000 0.9384000 112.4000 1.340000  109.9000 1.314000  2.528000       1.877000  
1 1 1 8  2  5  o 542.1000 5.496000  545.1000 6.381000  539.1000 8.950000  5.956000       10.99000  
1 1 1 8  2  6  o 140.0000 1.435000  139.4000 1.647000  140.6000 2.351000  -1.227000      2.870000  
1 1 1 8  2  7  o 175.1000 1.788000  174.3000 2.049000  176.0000 2.930000  -1.733000      3.575000  
1 1 1 8  2  8  o 147.4000 1.591000  147.6000 2.013000  147.3000 2.465000  0.2953000      3.182000  
1 1 1 8  2  9  o 201.0000 2.161000  203.1000 3.376000  198.8000 2.699000  4.265000       4.322000  
1 1 1 8  2  10 f 472.5000 4.802000  473.3000 7.858000  471.6000 5.523000  1.739000       9.604000  
1 1 1 8  2  11 o 234.8000 2.381000  233.3000 3.873000  236.3000 2.770000  -2.997000      4.762000  
1 1 1 8  2  12 o 99.25000 1.042000  99.39000 1.704000  99.10000 1.200000  0.2935000      2.084000  
1 1 1 8  2  13 o 115.7000 1.055000  115.3000 1.592000  116.0000 1.386000  -0.6919000     2.111000  
1 1 1 8  2  14 o 173.5000 1.445000  175.4000 2.065000  171.7000 2.021000  3.698000       2.890000  
1 1 1 8  2  15 o 159.2000 1.328000  159.6000 1.884000  158.7000 1.871000  0.9054000      2.655000  
1 1 1 8  2  16 o 19.82000 0.8812000 19.07000 1.300000  20.58000 1.190000  -1.515000      1.762000  
1 1 1 8  2  17 o 147.4000 1.272000  147.6000 1.558000  147.3000 2.011000  0.3298000      2.544000  
1 1 1 8  2  18 o 126.1000 1.094000  126.5000 1.344000  125.8000 1.727000  0.7507000      2.188000  
1 1 1 8  2  19 o 128.9000 1.168000  128.8000 1.527000  129.0000 1.768000  -0.1466000     2.337000  
1 1 1 8  2  20 o 98.09000 0.9072000 96.00000 1.159000  100.2000 1.396000  -4.174000      1.814000  
1 1 1 8  2  21 o 210.7000 1.750000  210.4000 2.472000  211.0000 2.478000  -0.5429000     3.500000  
1 1 1 8  2  22 o 159.8000 1.334000  159.4000 1.882000  160.2000 1.892000  -0.8476000     2.669000  
1 1 1 8  2  23 f 140.3000 1.175000  140.9000 1.668000  139.8000 1.656000  1.143000       2.350000  
1 1 1 8  2  24 o 76.41000 0.8236000 75.95000 0.9467000 76.87000 1.348000  -0.9178000     1.647000  
1 1 1 8  2  25 o 51.55000 0.6252000 50.49000 0.7251000 52.61000 1.019000  -2.124000      1.250000  
1 1 1 8  2  26 o 90.57000 0.8438000 91.16000 1.282000  89.99000 1.097000  1.175000       1.688000  
1 1 1 8  2  27 f 69.88000 0.6300000 68.93000 0.8859000 70.82000 0.8960000 -1.891000      1.260000  
1 1 1 8  2  28 o 70.96000 0.6405000 71.72000 0.9158000 70.20000 0.8958000 1.523000       1.281000  
1 1 1 8  2  29 o 27.15000 0.9792000 16.86000 1.637000  37.43000 1.076000  -20.57000      1.958000  
1 1 1 8  2  30 o 56.29000 0.6076000 55.54000 0.9139000 57.03000 0.8009000 -1.491000      1.215000  
1 1 1 8  2  31 o 60.05000 0.7020000 60.69000 1.147000  59.42000 0.8101000 1.269000       1.404000  
1 1 1 8  2  32 o 54.93000 0.6681000 55.02000 1.082000  54.84000 0.7834000 0.1849000      1.336000  
1 1 1 8  2  33 o 31.45000 0.6812000 31.81000 0.9800000 31.08000 0.9464000 0.7321000      1.362000  
1 1 1 8  2  34 f 111.9000 1.232000  111.6000 1.556000  112.2000 1.911000  -0.5955000     2.465000  
1 1 1 8  2  35 o 35.36000 0.6870000 34.41000 0.8845000 36.30000 1.051000  -1.892000      1.374000  
1 1 1 8  2  36 o 113.4000 1.046000  113.3000 1.370000  113.5000 1.582000  -0.2169000     2.093000  
1 1 1 8  2  37 o 42.30000 0.6065000 42.54000 0.8531000 42.06000 0.8624000 0.4799000      1.213000  
1 1 1 8  2  38 o 15.24000 1.054000  16.09000 1.380000  14.39000 1.593000  1.703000       2.107000  
1 1 1 8  2  39 o 31.55000 0.6136000 31.80000 0.8539000 31.30000 0.8813000 0.5044000      1.227000  
1 1 1 8  2  40 o 6.598000 1.576000  6.138000 2.206000  7.059000 2.250000  -0.9206000     3.151000  
1 1 1 8  2  41 o 58.68000 0.5723000 58.20000 0.8061000 59.17000 0.8126000 -0.9727000     1.145000  
1 1 1 8  2  42 o 9.700000 1.347000  8.931000 2.025000  10.47000 1.777000  -1.537000      2.694000  
1 1 1 8  2  43 o 71.26000 0.6534000 71.03000 0.9244000 71.49000 0.9237000 -0.4572000     1.307000  
1 1 1 8  2  44 o 22.56000 0.6828000 23.49000 1.021000  21.63000 0.9063000 1.865000       1.366000  
1 1 1 8  2  45 o 18.14000 0.7493000 17.89000 1.088000  18.40000 1.031000  -0.5181000     1.499000  
1 1 1 8  2  46 o 31.40000 0.5376000 31.25000 0.7674000 31.55000 0.7531000 -0.3044000     1.075000  
1 1 1 8  2  47 o 22.53000 0.6671000 22.29000 0.9560000 22.78000 0.9308000 -0.4869000     1.334000  
1 1 1 8  2  48 o 37.61000 0.6272000 37.70000 1.005000  37.51000 0.7510000 0.1914000      1.254000  
1 1 1 8  2  49 o 7.662000 1.664000  9.106000 2.374000  6.218000 2.332000  2.888000       3.328000  
1 1 1 8  2  50 o 20.33000 0.8312000 19.34000 1.152000  21.32000 1.199000  -1.978000      1.662000  
1 1 1 8  2  51 o 17.56000 1.187000  17.85000 1.435000  17.26000 1.891000  0.5869000      2.374000  
1 1 1 8  2  52 o 31.34000 0.6960000 31.55000 0.8243000 31.12000 1.122000  0.4318000      1.392000  
1 1 1 8  2  53 o 40.07000 0.5610000 40.09000 0.7925000 40.05000 0.7942000 0.4480000E-01  1.122000  
1 1 1 8  2  54 o 48.99000 0.6732000 49.42000 0.9340000 48.57000 0.9698000 0.8545000      1.346000  
1 1 1 8  2  55 f 5.183000 1.579000  5.622000 2.314000  4.743000 2.148000  0.8782000      3.158000  
1 1 1 8  2  56 o 19.75000 0.8248000 20.46000 1.108000  19.03000 1.222000  1.429000       1.650000  
1 1 1 8  2  57 o 18.05000 0.9227000 18.84000 1.246000  17.27000 1.362000  1.567000       1.845000  
1 1 1 8  2  58 o 23.14000 0.7488000 22.86000 1.069000  23.42000 1.049000  -0.5617000     1.498000  
1 1 1 8  2  59 o 5.592000 1.656000  5.749000 2.358000  5.435000 2.325000  0.3136000      3.311000  
1 1 1 8  2  60 o 21.64000 0.9420000 20.86000 1.519000  22.41000 1.114000  -1.547000      1.884000  
1 1 1 8  2  61 o 6.983000 1.860000  8.452000 2.823000  5.514000 2.423000  2.938000       3.721000  
1 1 1 8  2  62 o 10.09000 2.060000  12.04000 2.997000  8.137000 2.827000  3.903000       4.120000  
1 1 1 8  2  63 o 22.21000 1.391000  21.82000 1.927000  22.60000 2.006000  -0.7769000     2.781000  
1 1 1 8  3  0  o 161.4000 1.900000  161.4000 1.900000  161.4000 1.900000  -0.000000      0.000000  
1 1 1 8  3  1  o 426.8000 3.533000  426.6000 4.994000  426.9000 4.998000  -0.2757000     7.066000  
1 1 1 8  3  2  o 218.3000 1.811000  220.1000 2.580000  216.5000 2.541000  3.545000       3.622000  
1 1 1 8  3  3  o 152.8000 1.375000  154.0000 1.815000  151.6000 2.066000  2.393000       2.750000  
1 1 1 8  3  4  o 228.3000 2.309000  231.3000 2.712000  225.3000 3.739000  6.030000       4.618000  
1 1 1 8  3  5  o 247.9000 2.508000  250.8000 2.940000  245.1000 4.063000  5.754000       5.015000  
1 1 1 8  3  6  o 69.79000 0.7692000 69.22000 0.8793000 70.35000 1.262000  -1.131000      1.538000  
1 1 1 8  3  7  o 368.7000 3.735000  370.2000 4.332000  367.3000 6.086000  2.957000       7.471000  
1 1 1 8  3  8  o 259.9000 2.156000  261.0000 3.061000  258.8000 3.035000  2.151000       4.311000  
1 1 1 8  3  9  o 244.6000 2.190000  243.0000 3.292000  246.3000 2.889000  -3.331000      4.380000  
1 1 1 8  3  10 o 330.4000 3.350000  328.8000 5.454000  332.0000 3.891000  -3.225000      6.700000  
1 1 1 8  3  11 o 237.0000 2.407000  236.3000 3.924000  237.7000 2.788000  -1.414000      4.814000  
1 1 1 8  3  12 o 375.4000 3.801000  373.2000 6.186000  377.6000 4.420000  -4.349000      7.603000  
1 1 1 8  3  13 o 93.85000 0.9844000 93.12000 1.600000  94.58000 1.148000  -1.454000      1.969000  
1 1 1 8  3  14 o 298.4000 2.669000  297.2000 4.022000  299.7000 3.511000  -2.586000      5.339000  
1 1 1 8  3  15 o 58.27000 0.5993000 58.79000 0.7941000 57.74000 0.8977000 1.051000       1.199000  
1 1 1 8  3  16 o 50.01000 0.6515000 48.38000 0.8081000 51.65000 1.022000  -3.275000      1.303000  
1 1 1 8  3  17 o 154.1000 1.331000  152.6000 1.610000  155.6000 2.121000  -2.988000      2.663000  
1 1 1 8  3  18 o 22.40000 0.5860000 24.55000 0.6457000 20.25000 0.9782000 4.305000       1.172000  
1 1 1 8  3  19 o 94.97000 0.8376000 95.56000 1.031000  94.37000 1.320000  1.188000       1.675000  
1 1 1 8  3  20 o 150.2000 1.254000  150.0000 1.771000  150.4000 1.775000  -0.4051000     2.508000  
1 1 1 8  3  21 o 183.5000 1.527000  183.8000 2.164000  183.2000 2.155000  0.6384000      3.054000  
1 1 1 8  3  22 o 168.2000 1.728000  166.1000 1.961000  170.4000 2.845000  -4.294000      3.455000  
1 1 1 8  3  23 o 129.9000 1.176000  128.7000 1.764000  131.1000 1.555000  -2.349000      2.351000  
1 1 1 8  3  24 o 234.9000 1.951000  235.1000 2.763000  234.7000 2.756000  0.4105000      3.903000  
1 1 1 8  3  25 o 191.1000 1.590000  191.5000 2.254000  190.6000 2.242000  0.9503000      3.180000  
1 1 1 8  3  26 o 93.86000 0.8060000 93.97000 1.143000  93.75000 1.137000  0.2207000      1.612000  
1 1 1 8  3  27 o 25.24000 0.7590000 24.24000 1.123000  26.23000 1.021000  -1.987000      1.518000  
1 1 1 8  3  28 o 29.40000 0.6268000 28.88000 0.9020000 29.91000 0.8705000 -1.036000      1.254000  
1 1 1 8  3  29 o 90.25000 0.8463000 88.01000 1.253000  92.49000 1.137000  -4.481000      1.693000  
1 1 1 8  3  30 o 89.33000 0.9479000 88.67000 1.540000  90.00000 1.105000  -1.330000      1.896000  
1 1 1 8  3  31 o 194.3000 1.992000  194.6000 3.260000  194.0000 2.290000  0.6643000      3.984000  
1 1 1 8  3  32 o 70.19000 0.6435000 70.34000 0.9092000 70.04000 0.9108000 0.3045000      1.287000  
1 1 1 8  3  33 o 72.45000 0.8404000 71.13000 1.285000  73.76000 1.084000  -2.633000      1.681000  
1 1 1 8  3  34 o 87.66000 0.8311000 87.03000 1.249000  88.29000 1.097000  -1.256000      1.662000  
1 1 1 8  3  35 f 39.78000 0.6726000 37.84000 1.014000  41.71000 0.8835000 -3.867000      1.345000  
1 1 1 8  3  36 o 26.40000 0.9550000 27.03000 0.9494000 25.78000 1.657000  1.247000       1.910000  
1 1 1 8  3  37 o 101.1000 0.9382000 101.3000 1.235000  100.9000 1.413000  0.4972000      1.876000  
1 1 1 8  3  38 o 47.45000 0.5598000 47.50000 0.8446000 47.39000 0.7350000 0.1097000      1.120000  
1 1 1 8  3  39 o 54.60000 0.6336000 53.90000 0.8831000 55.30000 0.9089000 -1.400000      1.267000  
1 1 1 8  3  40 o 43.97000 0.5542000 43.73000 0.7110000 44.21000 0.8504000 -0.4829000     1.108000  
1 1 1 8  3  41 o 27.17000 0.5415000 27.48000 0.7547000 26.86000 0.7768000 0.6188000      1.083000  
1 1 1 8  3  42 o 19.34000 0.6980000 18.75000 1.022000  19.92000 0.9504000 -1.172000      1.396000  
1 1 1 8  3  43 f 5.487000 1.487000  6.504000 2.228000  4.470000 1.970000  2.034000       2.974000  
1 1 1 8  3  44 o 47.18000 0.5264000 47.54000 0.7477000 46.82000 0.7413000 0.7227000      1.053000  
1 1 1 8  3  45 o 42.88000 0.5176000 43.25000 0.7380000 42.51000 0.7260000 0.7321000      1.035000  
1 1 1 8  3  46 o 72.57000 0.7234000 71.84000 1.091000  73.30000 0.9498000 -1.452000      1.447000  
1 1 1 8  3  47 o 43.67000 0.6245000 43.61000 1.007000  43.74000 0.7390000 -0.1300000     1.249000  
1 1 1 8  3  48 o 12.30000 1.195000  12.60000 1.723000  12.01000 1.657000  0.5905000      2.391000  
1 1 1 8  3  49 o 4.999000 1.546000  5.158000 2.186000  4.840000 2.186000  0.3181000      3.091000  
1 1 1 8  3  50 o 24.63000 0.7675000 23.84000 1.128000  25.42000 1.041000  -1.575000      1.535000  
1 1 1 8  3  51 o 32.61000 0.5652000 32.38000 0.7987000 32.84000 0.7999000 -0.4660000     1.130000  
1 1 1 8  3  52 o 28.91000 0.6779000 29.02000 0.8476000 28.79000 1.058000  0.2308000      1.356000  
1 1 1 8  3  53 o 24.46000 0.8113000 25.73000 0.9134000 23.18000 1.341000  2.542000       1.623000  
1 1 1 8  3  54 o 30.34000 0.6133000 29.96000 0.8739000 30.72000 0.8607000 -0.7519000     1.227000  
1 1 1 8  3  55 o 14.30000 1.318000  15.07000 1.734000  13.53000 1.985000  1.541000       2.636000  
1 1 1 8  3  56 o 30.91000 0.6127000 30.93000 0.8658000 30.89000 0.8671000 0.3429000E-01  1.225000  
1 1 1 8  3  57 o 8.596000 1.711000  7.737000 2.483000  9.455000 2.356000  -1.718000      3.423000  
1 1 1 8  3  58 o 11.13000 1.438000  9.997000 2.226000  12.27000 1.819000  -2.276000      2.875000  
1 1 1 8  3  59 o 18.68000 1.031000  18.62000 1.652000  18.74000 1.235000  -0.1160000     2.063000  
1 1 1 8  3  60 o 28.67000 0.7551000 29.43000 1.186000  27.90000 0.9345000 1.533000       1.510000  
1 1 1 8  3  61 o 21.37000 1.263000  21.44000 2.115000  21.30000 1.382000  0.1399000      2.526000  
1 1 1 8  3  62 o 5.877000 1.891000  6.323000 2.841000  5.430000 2.495000  0.8929000      3.781000  
1 1 1 8  3  63 o 10.70000 3.417000  10.70000 3.417000  ?        ?         ?              ?         
1 1 1 8  4  0  o 67.42000 0.8569000 67.42000 0.8569000 67.42000 0.8569000 -0.000000      0.000000  
1 1 1 8  4  1  o 384.1000 3.179000  386.1000 4.518000  382.1000 4.472000  3.951000       6.357000  
1 1 1 8  4  2  o 198.2000 1.776000  199.6000 2.343000  196.8000 2.669000  2.775000       3.551000  
1 1 1 8  4  3  o 92.48000 0.9659000 94.42000 1.141000  90.54000 1.559000  3.881000       1.932000  
1 1 1 8  4  4  o 200.5000 2.047000  198.8000 2.334000  202.3000 3.363000  -3.537000      4.093000  
1 1 1 8  4  5  o 189.3000 1.924000  191.0000 2.244000  187.6000 3.125000  3.364000       3.847000  
1 1 1 8  4  6  o 105.3000 1.266000  105.3000 1.266000  ?        ?         ?              ?         
1 1 1 8  4  7  o 552.5000 4.576000  554.9000 6.497000  550.1000 6.445000  4.796000       9.152000  
1 1 1 8  4  8  o 228.2000 1.893000  226.3000 2.655000  230.1000 2.701000  -3.801000      3.787000  
1 1 1 8  4  9  o 93.40000 1.010000  98.07000 1.697000  88.74000 1.094000  9.327000       2.019000  
1 1 1 8  4  10 o 172.9000 1.557000  172.8000 2.353000  173.1000 2.039000  -0.2590000     3.114000  
1 1 1 8  4  11 o 263.8000 2.674000  262.4000 4.352000  265.2000 3.108000  -2.734000      5.348000  
1 1 1 8  4  12 o 97.33000 1.022000  97.30000 1.668000  97.35000 1.180000  -0.4495000E-01 2.043000  
1 1 1 8  4  13 o 136.8000 1.402000  136.1000 2.283000  137.4000 1.628000  -1.317000      2.804000  
1 1 1 8  4  14 o 316.2000 3.199000  312.0000 5.180000  320.4000 3.756000  -8.454000      6.398000  
1 1 1 8  4  15 o 47.99000 0.6556000 46.41000 1.020000  49.57000 0.8235000 -3.162000      1.311000  
1 1 1 8  4  16 o 164.3000 1.419000  162.6000 1.715000  166.0000 2.260000  -3.370000      2.837000  
1 1 1 8  4  17 o 80.64000 0.7239000 80.92000 0.8883000 80.36000 1.143000  0.5588000      1.448000  
1 1 1 8  4  18 o 173.1000 1.488000  173.3000 1.825000  172.9000 2.352000  0.4588000      2.977000  
1 1 1 8  4  19 o 42.24000 0.5684000 43.35000 0.6667000 41.12000 0.9207000 2.221000       1.137000  
1 1 1 8  4  20 o 96.94000 1.009000  98.19000 1.183000  95.69000 1.635000  2.497000       2.018000  
1 1 1 8  4  21 o 120.8000 1.240000  118.9000 2.005000  122.6000 1.459000  -3.726000      2.480000  
1 1 1 8  4  22 o 100.2000 0.8516000 101.3000 1.220000  98.95000 1.189000  2.391000       1.703000  
1 1 1 8  4  23 o 172.9000 1.441000  172.2000 2.030000  173.7000 2.045000  -1.500000      2.881000  
1 1 1 8  4  24 o 105.2000 1.089000  102.8000 1.754000  107.5000 1.290000  -4.713000      2.178000  
1 1 1 8  4  25 o 147.4000 1.233000  147.6000 1.746000  147.2000 1.741000  0.3552000      2.466000  
1 1 1 8  4  26 o 224.8000 1.868000  224.7000 2.641000  224.9000 2.644000  -0.2297000     3.736000  
1 1 1 8  4  27 o 148.7000 1.245000  148.4000 1.758000  149.0000 1.763000  -0.5521000     2.489000  
1 1 1 8  4  28 o 109.3000 0.9292000 109.1000 1.314000  109.4000 1.314000  -0.2318000     1.858000  
1 1 1 8  4  29 o 50.61000 0.6953000 50.12000 1.083000  51.11000 0.8717000 -0.9887000     1.391000  
1 1 1 8  4  30 o 81.88000 0.8806000 80.88000 1.429000  82.87000 1.030000  -1.993000      1.761000  
1 1 1 8  4  31 o 70.03000 0.7414000 67.33000 1.013000  72.73000 1.083000  -5.400000      1.483000  
1 1 1 8  4  32 o 113.4000 1.114000  111.1000 1.548000  115.6000 1.603000  -4.496000      2.229000  
1 1 1 8  4  33 f 156.0000 1.690000  156.2000 2.141000  155.9000 2.616000  0.2536000      3.380000  
1 1 1 8  4  34 o 22.01000 0.6865000 21.57000 1.006000  22.44000 0.9342000 -0.8760000     1.373000  
1 1 1 8  4  35 o 73.76000 0.6734000 73.87000 0.9550000 73.66000 0.9496000 0.2061000      1.347000  
1 1 1 8  4  36 o 36.50000 0.6600000 38.16000 0.9364000 34.83000 0.9304000 3.335000       1.320000  
1 1 1 8  4  37 o 39.18000 0.9852000 39.18000 0.9852000 ?        ?         ?              ?         
1 1 1 8  4  38 o 64.58000 0.7254000 64.64000 0.8551000 64.53000 1.172000  0.1106000      1.451000  
1 1 1 8  4  39 o 20.64000 0.7089000 21.44000 1.052000  19.85000 0.9503000 1.586000       1.418000  
1 1 1 8  4  40 o 71.97000 0.7572000 71.61000 1.060000  72.34000 1.081000  -0.7328000     1.514000  
1 1 1 8  4  41 o 41.16000 0.5487000 41.45000 0.7092000 40.87000 0.8373000 0.5764000      1.097000  
1 1 1 8  4  42 o 32.35000 0.6038000 33.26000 0.8416000 31.44000 0.8660000 1.825000       1.208000  
1 1 1 8  4  43 o 81.04000 0.7212000 80.48000 1.015000  81.60000 1.025000  -1.114000      1.442000  
1 1 1 8  4  44 o 28.09000 0.5475000 28.76000 0.7654000 27.43000 0.7831000 1.330000       1.095000  
1 1 1 8  4  45 o 25.08000 0.5858000 25.04000 0.8354000 25.12000 0.8215000 -0.7575000E-01 1.172000  
1 1 1 8  4  46 o 19.24000 0.7931000 19.01000 1.238000  19.48000 0.9921000 -0.4709000     1.586000  
1 1 1 8  4  47 o 9.500000 1.550000  11.04000 2.196000  7.954000 2.187000  3.090000       3.099000  
1 1 1 8  4  48 o 17.20000 0.8906000 17.77000 1.326000  16.63000 1.189000  1.142000       1.781000  
1 1 1 8  4  49 o 6.014000 1.711000  5.658000 2.371000  6.371000 2.467000  -0.7127000     3.422000  
1 1 1 8  4  50 o 21.65000 0.7126000 20.78000 1.050000  22.52000 0.9636000 -1.747000      1.425000  
1 1 1 8  4  51 o 25.04000 0.6395000 25.49000 0.8999000 24.60000 0.9090000 0.8899000      1.279000  
1 1 1 8  4  52 o 28.97000 0.5929000 28.83000 0.8408000 29.10000 0.8361000 -0.2680000     1.186000  
1 1 1 8  4  53 o 29.07000 0.6816000 29.56000 0.8385000 28.59000 1.075000  0.9662000      1.363000  
1 1 1 8  4  54 o 13.25000 1.194000  12.25000 1.769000  14.25000 1.605000  -1.999000      2.388000  
1 1 1 8  4  55 o 27.29000 0.6919000 26.93000 1.055000  27.65000 0.8959000 -0.7120000     1.384000  
1 1 1 8  4  56 o 12.88000 1.459000  11.46000 2.244000  14.31000 1.866000  -2.846000      2.919000  
1 1 1 8  4  57 o 5.129000 1.581000  5.321000 2.275000  4.937000 2.196000  0.3840000      3.161000  
1 1 1 8  4  58 f 12.26000 1.492000  13.49000 2.200000  11.02000 2.017000  2.466000       2.985000  
1 1 1 8  4  59 o 27.80000 0.7503000 27.77000 1.181000  27.82000 0.9253000 -0.4428000E-01 1.501000  
1 1 1 8  4  60 o 26.40000 1.118000  27.47000 1.890000  25.34000 1.195000  2.124000       2.237000  
1 1 1 8  4  61 o 21.33000 1.286000  20.54000 2.192000  22.13000 1.345000  -1.598000      2.571000  
1 1 1 8  4  62 o 8.085000 2.182000  8.139000 3.262000  8.031000 2.898000  0.1081000      4.363000  
1 1 1 8  4  63 o 24.60000 2.495000  ?        ?         24.60000 2.495000  ?              ?         
1 1 1 8  5  0  o 154.9000 1.828000  154.9000 1.828000  154.9000 1.828000  -0.000000      0.000000  
1 1 1 8  5  1  o 101.0000 0.9273000 101.2000 1.216000  100.7000 1.400000  0.4352000      1.855000  
1 1 1 8  5  2  o 105.4000 1.092000  106.2000 1.273000  104.5000 1.774000  1.693000       2.183000  
1 1 1 8  5  3  o 269.4000 2.729000  271.1000 3.177000  267.7000 4.439000  3.366000       5.458000  
1 1 1 8  5  4  o 244.6000 2.473000  248.5000 2.913000  240.7000 3.998000  7.773000       4.947000  
1 1 1 8  5  5  o 297.6000 3.885000  300.0000 3.512000  295.3000 6.932000  4.702000       7.771000  
1 1 1 8  5  6  o 249.4000 2.532000  249.7000 2.926000  249.2000 4.133000  0.4999000      5.064000  
1 1 1 8  5  7  o 88.23000 0.9948000 91.16000 1.297000  85.30000 1.509000  5.862000       1.990000  
1 1 1 8  5  8  o 210.4000 1.747000  211.3000 2.482000  209.6000 2.460000  1.669000       3.495000  
1 1 1 8  5  9  o 197.6000 1.644000  198.9000 2.339000  196.2000 2.310000  2.719000       3.287000  
1 1 1 8  5  10 f 272.6000 2.259000  272.4000 3.195000  272.8000 3.196000  -0.3664000     4.519000  
1 1 1 8  5  11 o 96.57000 0.8937000 96.78000 1.353000  96.36000 1.168000  0.4152000      1.787000  
1 1 1 8  5  12 f 413.9000 4.204000  413.2000 6.865000  414.7000 4.854000  -1.483000      8.407000  
1 1 1 8  5  13 o 131.1000 1.341000  129.1000 2.168000  133.2000 1.580000  -4.153000      2.683000  
1 1 1 8  5  14 o 107.8000 1.180000  108.4000 1.835000  107.2000 1.483000  1.188000       2.359000  
1 1 1 8  5  15 o 116.6000 1.135000  115.9000 1.596000  117.3000 1.616000  -1.456000      2.271000  
1 1 1 8  5  16 o 36.81000 0.5870000 37.80000 0.8936000 35.83000 0.7615000 1.971000       1.174000  
1 1 1 8  5  17 o 276.4000 2.374000  273.0000 2.860000  279.8000 3.791000  -6.869000      4.749000  
1 1 1 8  5  18 o 49.21000 0.5850000 47.79000 0.6180000 50.63000 0.9935000 -2.840000      1.170000  
1 1 1 8  5  19 o 65.00000 0.6364000 62.86000 0.8056000 67.13000 0.9853000 -4.268000      1.273000  
1 1 1 8  5  20 o 153.6000 1.326000  152.7000 1.610000  154.6000 2.107000  -1.934000      2.652000  
1 1 1 8  5  21 o 80.04000 0.6951000 79.20000 0.9756000 80.88000 0.9904000 -1.676000      1.390000  
1 1 1 8  5  22 o 133.8000 1.121000  133.8000 1.586000  133.7000 1.583000  0.1225000      2.241000  
1 1 1 8  5  23 o 38.07000 0.4580000 37.58000 0.6546000 38.55000 0.6408000 -0.9680000     0.9161000 
1 1 1 8  5  24 o 173.7000 1.447000  172.6000 2.035000  174.7000 2.058000  -2.076000      2.894000  
1 1 1 8  5  25 o 204.2000 1.698000  204.1000 2.400000  204.3000 2.402000  -0.2123000     3.395000  
1 1 1 8  5  26 o 116.9000 0.9861000 116.6000 1.392000  117.1000 1.397000  -0.5519000     1.972000  
1 1 1 8  5  27 o 122.1000 1.029000  121.4000 1.448000  122.8000 1.462000  -1.358000      2.058000  
1 1 1 8  5  28 o 68.59000 0.7711000 67.41000 1.249000  69.77000 0.9046000 -2.362000      1.542000  
1 1 1 8  5  29 o 94.56000 0.9999000 94.96000 1.637000  94.16000 1.148000  0.8017000      2.000000  
1 1 1 8  5  30 o 201.0000 1.674000  200.1000 2.357000  201.9000 2.377000  -1.824000      3.348000  
1 1 1 8  5  31 o 92.78000 1.041000  91.03000 1.296000  94.53000 1.629000  -3.497000      2.081000  
1 1 1 8  5  32 o 110.0000 1.083000  108.7000 1.519000  111.4000 1.544000  -2.631000      2.166000  
1 1 1 8  5  33 o 73.96000 0.6685000 73.70000 0.9462000 74.22000 0.9446000 -0.5170000     1.337000  
1 1 1 8  5  34 o 94.47000 0.8193000 93.95000 1.155000  94.99000 1.162000  -1.045000      1.639000  
1 1 1 8  5  35 o 56.47000 0.5825000 56.42000 0.8303000 56.53000 0.8173000 -0.1103000     1.165000  
1 1 1 8  5  36 o 48.12000 0.5367000 47.93000 0.7623000 48.31000 0.7557000 -0.3788000     1.073000  
1 1 1 8  5  37 o 9.110000 1.546000  9.958000 1.889000  8.262000 2.448000  1.697000       3.092000  
1 1 1 8  5  38 o 74.30000 0.8141000 74.18000 0.9445000 74.42000 1.326000  -0.2409000     1.628000  
1 1 1 8  5  39 o 36.72000 0.6169000 36.68000 0.9652000 36.77000 0.7685000 -0.8497000E-01 1.234000  
1 1 1 8  5  40 o 47.84000 0.5930000 47.73000 0.8436000 47.96000 0.8337000 -0.2270000     1.186000  
1 1 1 8  5  41 o 41.37000 0.5862000 40.64000 0.8173000 42.11000 0.8407000 -1.471000      1.172000  
1 1 1 8  5  42 o 62.52000 0.6458000 62.47000 0.8397000 62.57000 0.9815000 -0.1046000     1.292000  
1 1 1 8  5  43 o 17.73000 0.7435000 17.89000 1.048000  17.56000 1.055000  0.3267000      1.487000  
1 1 1 8  5  44 o 36.45000 0.5093000 36.18000 0.7232000 36.72000 0.7172000 -0.5394000     1.019000  
1 1 1 8  5  45 o 11.08000 1.316000  10.15000 2.159000  12.02000 1.505000  -1.877000      2.632000  
1 1 1 8  5  46 o 13.72000 1.129000  13.56000 1.815000  13.88000 1.344000  -0.3196000     2.258000  
1 1 1 8  5  47 o 18.44000 0.7417000 18.25000 1.058000  18.62000 1.040000  -0.3737000     1.483000  
1 1 1 8  5  48 o 13.48000 1.192000  11.92000 1.871000  15.05000 1.476000  -3.130000      2.383000  
1 1 1 8  5  49 o 34.71000 0.5396000 34.01000 0.7711000 35.40000 0.7550000 -1.383000      1.079000  
1 1 1 8  5  50 f 27.93000 0.6543000 28.67000 0.9875000 27.18000 0.8587000 1.489000       1.309000  
1 1 1 8  5  51 o 11.96000 1.219000  12.13000 1.713000  11.80000 1.736000  0.3379000      2.439000  
1 1 1 8  5  52 o 11.12000 1.326000  10.34000 2.012000  11.90000 1.728000  -1.559000      2.653000  
1 1 1 8  5  53 o 41.05000 0.5542000 40.92000 0.7841000 41.18000 0.7834000 -0.2564000     1.108000  
1 1 1 8  5  54 o 21.27000 0.8682000 22.18000 1.035000  20.36000 1.394000  1.821000       1.736000  
1 1 1 8  5  55 o 25.19000 0.6949000 25.06000 0.9734000 25.31000 0.9919000 -0.2546000     1.390000  
1 1 1 8  5  56 o 32.57000 0.6557000 33.03000 0.9782000 32.12000 0.8734000 0.9066000      1.311000  
1 1 1 8  5  57 o 19.63000 1.063000  18.66000 1.610000  20.60000 1.388000  -1.947000      2.125000  
1 1 1 8  5  58 o 12.13000 1.514000  11.78000 2.442000  12.47000 1.790000  -0.6912000     3.027000  
1 1 1 8  5  59 o 12.22000 1.964000  10.92000 3.396000  13.53000 1.973000  -2.610000      3.928000  
1 1 1 8  5  60 f 14.66000 1.887000  12.78000 3.381000  16.54000 1.679000  -3.762000      3.775000  
1 1 1 8  5  61 o 7.095000 2.133000  5.463000 2.625000  8.728000 3.362000  -3.266000      4.266000  
1 1 1 8  5  62 o 13.21000 3.719000  ?        ?         13.21000 3.719000  ?              ?         
1 1 1 8  5  63 o 8.117000 3.583000  ?        ?         8.117000 3.583000  ?              ?         
1 1 1 8  6  0  f 165.1000 2.250000  165.1000 2.250000  165.1000 2.250000  0.000000       0.000000  
1 1 1 8  6  1  o 49.43000 0.6403000 50.03000 0.7575000 48.83000 1.032000  1.198000       1.281000  
1 1 1 8  6  2  o 365.5000 3.702000  367.1000 4.297000  364.0000 6.030000  3.069000       7.405000  
1 1 1 8  6  3  o 105.8000 1.105000  105.6000 1.273000  106.1000 1.806000  -0.5132000     2.209000  
1 1 1 8  6  4  o 59.00000 0.9392000 59.00000 0.9392000 ?        ?         ?              ?         
1 1 1 8  6  5  o 104.9000 1.274000  94.67000 1.637000  115.1000 1.951000  -20.39000      2.547000  
1 1 1 8  6  6  o 248.5000 2.226000  247.9000 2.907000  249.2000 3.372000  -1.281000      4.452000  
1 1 1 8  6  7  o 311.5000 2.786000  311.3000 3.644000  311.6000 4.214000  -0.3578000     5.571000  
1 1 1 8  6  8  f 220.5000 1.831000  223.3000 2.621000  217.7000 2.558000  5.558000       3.662000  
1 1 1 8  6  9  o 382.2000 3.164000  384.0000 4.495000  380.3000 4.454000  3.749000       6.328000  
1 1 1 8  6  10 o 442.0000 3.659000  444.1000 5.201000  439.8000 5.148000  4.331000       7.318000  
1 1 1 8  6  11 o 66.59000 0.7987000 72.03000 1.297000  61.16000 0.9329000 10.86000       1.597000  
1 1 1 8  6  12 o 55.79000 0.6973000 53.20000 1.068000  58.39000 0.8968000 -5.194000      1.395000  
1 1 1 8  6  13 o 186.9000 1.794000  188.4000 2.556000  185.4000 2.518000  3.015000       3.587000  
1 1 1 8  6  14 o 73.79000 0.7527000 70.79000 1.027000  76.78000 1.101000  -5.981000      1.505000  
1 1 1 8  6  15 o 238.2000 2.553000  238.8000 3.238000  237.6000 3.948000  1.230000       5.106000  
1 1 1 8  6  16 o 156.9000 1.513000  155.8000 2.123000  157.9000 2.156000  -2.097000      3.026000  
1 1 1 8  6  17 o 131.8000 1.275000  132.7000 1.815000  130.8000 1.792000  1.878000       2.551000  
1 1 1 8  6  18 f 98.58000 0.8663000 98.71000 1.061000  98.44000 1.369000  0.2710000      1.733000  
1 1 1 8  6  19 o 84.11000 0.8396000 84.53000 1.189000  83.68000 1.186000  0.8514000      1.679000  
1 1 1 8  6  20 o 63.86000 0.5997000 62.27000 0.7163000 65.44000 0.9621000 -3.172000      1.199000  
1 1 1 8  6  21 o 101.3000 0.9303000 101.2000 1.216000  101.4000 1.408000  -0.1687000     1.861000  
1 1 1 8  6  22 o 14.36000 0.8047000 14.99000 1.253000  13.74000 1.010000  1.250000       1.609000  
1 1 1 8  6  23 o 92.41000 0.8553000 91.78000 1.287000  93.04000 1.127000  -1.261000      1.711000  
1 1 1 8  6  24 o 53.68000 0.5201000 54.43000 0.7463000 52.94000 0.7248000 1.487000       1.040000  
1 1 1 8  6  25 o 152.4000 1.273000  151.1000 1.786000  153.7000 1.815000  -2.616000      2.547000  
1 1 1 8  6  26 o 102.2000 0.8699000 101.7000 1.226000  102.7000 1.234000  -0.9865000     1.740000  
1 1 1 8  6  27 o 69.49000 0.8869000 ?        ?         69.49000 0.8869000 ?              ?         
1 1 1 8  6  28 o 58.36000 0.7456000 60.96000 1.170000  55.75000 0.9242000 5.208000       1.491000  
1 1 1 8  6  29 o 101.0000 0.9342000 101.1000 1.225000  100.8000 1.411000  0.2586000      1.868000  
1 1 1 8  6  30 o 83.95000 0.9506000 85.07000 1.490000  82.84000 1.180000  2.233000       1.901000  
1 1 1 8  6  31 o 108.6000 1.069000  106.9000 1.494000  110.4000 1.530000  -3.469000      2.138000  
1 1 1 8  6  32 o 129.9000 1.096000  129.4000 1.546000  130.3000 1.553000  -0.8825000     2.191000  
1 1 1 8  6  33 o 33.64000 0.5355000 33.51000 0.7781000 33.77000 0.7359000 -0.2617000     1.071000  
1 1 1 8  6  34 o 136.3000 1.150000  136.0000 1.624000  136.6000 1.627000  -0.6106000     2.299000  
1 1 1 8  6  35 o 40.73000 0.6080000 40.45000 0.9441000 41.01000 0.7663000 -0.5636000     1.216000  
1 1 1 8  6  36 o 89.38000 0.7829000 89.50000 1.111000  89.26000 1.103000  0.2404000      1.566000  
1 1 1 8  6  37 o 20.22000 0.6670000 19.22000 1.006000  21.23000 0.8763000 -2.015000      1.334000  
1 1 1 8  6  38 o 5.690000 1.576000  5.792000 2.180000  5.589000 2.278000  0.2023000      3.153000  
1 1 1 8  6  39 o 58.02000 0.6804000 58.24000 0.7987000 57.79000 1.102000  0.4458000      1.361000  
1 1 1 8  6  40 o 4.336000 1.367000  4.358000 1.936000  4.313000 1.931000  0.4518000E-01  2.734000  
1 1 1 8  6  41 o 32.32000 0.7612000 32.34000 1.347000  32.31000 0.7101000 0.2935000E-01  1.522000  
1 1 1 8  6  42 o 30.94000 0.6832000 30.67000 0.8586000 31.21000 1.063000  -0.5480000     1.366000  
1 1 1 8  6  43 o 43.09000 0.5597000 43.66000 0.7351000 42.52000 0.8441000 1.144000       1.119000  
1 1 1 8  6  44 f 64.67000 0.6150000 64.55000 0.8759000 64.80000 0.8636000 -0.2512000     1.230000  
1 1 1 8  6  45 o 5.421000 1.585000  5.068000 2.278000  5.775000 2.204000  -0.7074000     3.170000  
1 1 1 8  6  46 o 32.87000 0.5242000 32.94000 0.7465000 32.81000 0.7361000 0.1305000      1.048000  
1 1 1 8  6  47 o 36.94000 0.6078000 36.78000 0.8772000 37.11000 0.8414000 -0.3300000     1.216000  
1 1 1 8  6  48 o 48.18000 0.5379000 48.56000 0.7636000 47.81000 0.7578000 0.7556000      1.076000  
1 1 1 8  6  49 o 31.62000 0.5587000 31.09000 0.7986000 32.15000 0.7814000 -1.063000      1.117000  
1 1 1 8  6  50 o 22.20000 0.6895000 23.35000 0.9291000 21.05000 1.019000  2.304000       1.379000  
1 1 1 8  6  51 o 21.70000 0.7846000 22.74000 1.186000  20.66000 1.027000  2.082000       1.569000  
1 1 1 8  6  52 o 16.55000 0.8759000 16.92000 1.221000  16.17000 1.257000  0.7465000      1.752000  
1 1 1 8  6  53 o 19.63000 0.7779000 20.26000 1.072000  19.00000 1.128000  1.259000       1.556000  
1 1 1 8  6  54 o 17.42000 0.8799000 17.69000 1.225000  17.15000 1.264000  0.5446000      1.760000  
1 1 1 8  6  55 o 8.428000 1.779000  8.916000 2.318000  7.939000 2.701000  0.9776000      3.559000  
1 1 1 8  6  56 o 25.08000 0.8034000 26.29000 1.187000  23.87000 1.083000  2.411000       1.607000  
1 1 1 8  6  57 o 22.19000 1.067000  22.29000 1.848000  22.09000 1.067000  0.2030000      2.134000  
1 1 1 8  6  58 o 10.16000 2.299000  12.44000 3.493000  7.872000 2.989000  4.572000       4.597000  
1 1 1 8  6  59 o 18.53000 1.554000  17.46000 2.786000  19.59000 1.376000  -2.131000      3.107000  
1 1 1 8  6  60 o 18.96000 1.818000  17.16000 3.015000  20.77000 2.031000  -3.604000      3.635000  
1 1 1 8  6  61 o 8.394000 3.488000  ?        ?         8.394000 3.488000  ?              ?         
1 1 1 8  6  62 o 6.953000 3.193000  ?        ?         6.953000 3.193000  ?              ?         
1 1 1 8  6  63 o 18.66000 3.325000  ?        ?         18.66000 3.325000  ?              ?         
1 1 1 8  7  0  o 290.7000 4.820000  290.7000 4.820000  290.7000 4.820000  -0.000000      0.000000  
1 1 1 8  7  1  o 121.9000 2.059000  121.9000 2.059000  ?        ?         ?              ?         
1 1 1 8  7  2  o 58.15000 1.161000  58.15000 1.161000  ?        ?         ?              ?         
1 1 1 8  7  3  o 162.4000 1.655000  163.6000 1.929000  161.2000 2.690000  2.336000       3.310000  
1 1 1 8  7  4  o 95.56000 0.8218000 95.40000 1.160000  95.71000 1.165000  -0.3069000     1.644000  
1 1 1 8  7  5  o 142.9000 1.197000  144.2000 1.706000  141.7000 1.680000  2.463000       2.394000  
1 1 1 8  7  6  o 191.6000 1.720000  191.9000 2.256000  191.3000 2.596000  0.5272000      3.439000  
1 1 1 8  7  7  o 110.8000 1.015000  110.5000 1.327000  111.1000 1.535000  -0.5839000     2.029000  
1 1 1 8  7  8  o 83.84000 0.8916000 84.18000 1.038000  83.49000 1.450000  0.6852000      1.783000  
1 1 1 8  7  9  o 174.4000 1.566000  175.0000 2.059000  173.7000 2.361000  1.268000       3.133000  
1 1 1 8  7  10 o 311.1000 2.577000  312.9000 3.665000  309.3000 3.624000  3.563000       5.154000  
1 1 1 8  7  11 o 182.3000 1.518000  180.8000 2.127000  183.9000 2.166000  -3.052000      3.036000  
1 1 1 8  7  12 o 590.3000 5.301000  589.4000 6.921000  591.1000 8.032000  -1.677000      10.60000  
1 1 1 8  7  13 o 139.8000 1.428000  141.2000 1.668000  138.4000 2.319000  2.838000       2.857000  
1 1 1 8  7  14 f 262.3000 2.512000  263.5000 3.568000  261.2000 3.538000  2.322000       5.025000  
1 1 1 8  7  15 o 37.49000 0.5250000 37.97000 0.7434000 37.02000 0.7415000 0.9525000      1.050000  
1 1 1 8  7  16 o 61.77000 0.6504000 62.38000 0.9259000 61.15000 0.9137000 1.234000       1.301000  
1 1 1 8  7  17 o 126.3000 1.224000  125.2000 1.716000  127.4000 1.746000  -2.144000      2.448000  
1 1 1 8  7  18 o 104.8000 0.9581000 106.3000 1.276000  103.2000 1.429000  3.162000       1.916000  
1 1 1 8  7  19 o 88.28000 0.7856000 87.33000 0.9501000 89.23000 1.251000  -1.899000      1.571000  
1 1 1 8  7  20 o 287.3000 2.465000  286.7000 3.008000  288.0000 3.905000  -1.288000      4.929000  
1 1 1 8  7  21 o 53.34000 0.5958000 57.53000 0.8780000 49.16000 0.8057000 8.372000       1.192000  
1 1 1 8  7  22 o 126.9000 1.065000  126.6000 1.504000  127.1000 1.508000  -0.4633000     2.130000  
1 1 1 8  7  23 o 156.7000 1.308000  157.0000 1.854000  156.3000 1.846000  0.6880000      2.616000  
1 1 1 8  7  24 o 87.96000 0.7584000 86.52000 1.059000  89.39000 1.086000  -2.871000      1.517000  
1 1 1 8  7  25 f 131.5000 1.104000  131.9000 1.567000  131.2000 1.557000  0.7430000      2.209000  
1 1 1 8  7  26 o 175.5000 1.793000  175.3000 2.927000  175.7000 2.073000  -0.4369000     3.587000  
1 1 1 8  7  28 o 14.01000 0.9543000 14.51000 1.351000  13.52000 1.348000  0.9903000      1.909000  
1 1 1 8  7  29 o 158.8000 1.533000  158.2000 2.165000  159.3000 2.172000  -1.061000      3.066000  
1 1 1 8  7  30 o 91.27000 1.022000  92.16000 1.601000  90.38000 1.271000  1.785000       2.044000  
1 1 1 8  7  31 o 136.4000 1.147000  134.3000 1.601000  138.5000 1.643000  -4.223000      2.294000  
1 1 1 8  7  32 o 47.93000 0.6898000 42.68000 1.052000  53.19000 0.8928000 -10.51000      1.380000  
1 1 1 8  7  33 o 282.8000 2.357000  281.0000 3.312000  284.6000 3.353000  -3.614000      4.713000  
1 1 1 8  7  34 o 99.08000 0.9958000 94.63000 1.351000  103.5000 1.463000  -8.893000      1.992000  
1 1 1 8  7  35 o 20.82000 0.7382000 20.46000 1.089000  21.18000 0.9965000 -0.7208000     1.476000  
1 1 1 8  7  36 o 68.80000 0.6355000 68.92000 0.9029000 68.67000 0.8947000 0.2412000      1.271000  
1 1 1 8  7  37 o 57.12000 0.5578000 57.44000 0.7960000 56.80000 0.7815000 0.6419000      1.116000  
1 1 1 8  7  38 o 70.88000 0.6438000 70.53000 0.9094000 71.24000 0.9115000 -0.7121000     1.288000  
1 1 1 8  7  39 o 12.76000 1.072000  12.57000 1.410000  12.95000 1.617000  -0.3805000     2.145000  
1 1 1 8  7  40 o 23.66000 0.7034000 25.39000 0.7941000 21.92000 1.161000  3.473000       1.407000  
1 1 1 8  7  41 o 96.14000 0.8956000 96.39000 1.182000  95.89000 1.346000  0.5045000      1.791000  
1 1 1 8  7  42 o 39.06000 0.5418000 39.19000 0.8247000 38.92000 0.7028000 0.2636000      1.084000  
1 1 1 8  7  43 o 67.04000 1.010000  66.21000 1.731000  67.88000 1.040000  -1.671000      2.019000  
1 1 1 8  7  44 o 54.18000 0.7873000 54.28000 1.103000  54.07000 1.124000  0.2067000      1.575000  
1 1 1 8  7  45 f 4.662000 1.419000  3.927000 1.848000  5.398000 2.153000  -1.471000      2.837000  
1 1 1 8  7  46 o 35.85000 0.6153000 35.92000 0.8973000 35.78000 0.8421000 0.1458000      1.231000  
1 1 1 8  7  47 o 18.83000 0.7580000 18.99000 1.094000  18.67000 1.049000  0.3144000      1.516000  
1 1 1 8  7  48 o 19.86000 0.7452000 20.10000 1.054000  19.62000 1.054000  0.4747000      1.490000  
1 1 1 8  7  49 o 28.03000 0.6040000 28.11000 0.8599000 27.94000 0.8483000 0.1656000      1.208000  
1 1 1 8  7  50 f 30.73000 0.5723000 31.05000 0.8129000 30.41000 0.8057000 0.6340000      1.145000  
1 1 1 8  7  51 o 10.95000 1.347000  9.571000 2.148000  12.33000 1.627000  -2.762000      2.695000  
1 1 1 8  7  52 o 19.55000 0.7715000 19.34000 1.114000  19.77000 1.067000  -0.4281000     1.543000  
1 1 1 8  7  53 o 8.422000 1.767000  9.063000 2.665000  7.781000 2.320000  1.282000       3.534000  
1 1 1 8  7  54 o 6.736000 1.689000  7.399000 2.442000  6.073000 2.334000  1.325000       3.377000  
1 1 1 8  7  55 o 22.64000 0.7204000 22.54000 1.040000  22.73000 0.9977000 -0.1906000     1.441000  
1 1 1 8  7  56 o 11.15000 1.787000  12.98000 2.356000  9.313000 2.686000  3.667000       3.573000  
1 1 1 8  7  57 o 19.18000 1.107000  19.02000 1.643000  19.34000 1.484000  -0.3292000     2.214000  
1 1 1 8  7  58 o 20.76000 1.403000  ?        ?         20.76000 1.403000  ?              ?         
1 1 1 8  7  59 o 14.97000 2.838000  ?        ?         14.97000 2.838000  ?              ?         
1 1 1 8  7  60 o 11.82000 3.477000  ?        ?         11.82000 3.477000  ?              ?         
1 1 1 8  7  61 o 28.10000 1.969000  ?        ?         28.10000 1.969000  ?              ?         
1 1 1 8  7  62 o 27.22000 2.161000  ?        ?         27.22000 2.161000  ?              ?         
1 1 1 8  7  63 o 8.581000 3.685000  ?        ?         8.581000 3.685000  ?              ?         
1 1 1 8  8  0  o 35.47000 0.9720000 35.47000 0.9720000 35.47000 0.9720000 -0.000000      0.000000  
1 1 1 8  8  1  o 137.9000 1.633000  139.0000 2.326000  136.9000 2.293000  2.127000       3.266000  
1 1 1 8  8  2  o 51.98000 0.7525000 49.75000 1.062000  54.21000 1.067000  -4.457000      1.505000  
1 1 1 8  8  3  o 291.2000 2.602000  288.9000 3.908000  293.5000 3.437000  -4.545000      5.204000  
1 1 1 8  8  4  o 69.98000 0.6315000 69.82000 0.8944000 70.15000 0.8918000 -0.3370000     1.263000  
1 1 1 8  8  5  o 68.30000 0.6184000 68.21000 0.8755000 68.39000 0.8734000 -0.1831000     1.237000  
1 1 1 8  8  6  o 23.73000 0.5949000 23.46000 0.8516000 23.99000 0.8309000 -0.5301000     1.190000  
1 1 1 8  8  7  o 151.3000 1.366000  150.8000 1.784000  151.9000 2.070000  -1.109000      2.732000  
1 1 1 8  8  8  o 238.3000 2.135000  237.5000 2.784000  239.1000 3.237000  -1.583000      4.270000  
1 1 1 8  8  9  o 21.43000 0.7630000 22.38000 0.8845000 20.49000 1.243000  1.886000       1.526000  
1 1 1 8  8  10 o 54.33000 0.6449000 54.72000 0.7545000 53.94000 1.046000  0.7852000      1.290000  
1 1 1 8  8  11 o 113.8000 1.234000  116.9000 1.607000  110.7000 1.872000  6.272000       2.468000  
1 1 1 8  8  12 o 111.9000 1.019000  113.2000 1.350000  110.6000 1.527000  2.620000       2.038000  
1 1 1 8  8  13 o 231.1000 2.071000  231.0000 2.709000  231.1000 3.133000  -0.1227000     4.142000  
1 1 1 8  8  14 o 39.87000 0.4944000 42.03000 0.6558000 37.72000 0.7401000 4.310000       0.9888000 
1 1 1 8  8  15 o 115.0000 1.119000  112.5000 1.549000  117.4000 1.614000  -4.957000      2.237000  
1 1 1 8  8  16 o 103.0000 1.008000  102.9000 1.426000  103.0000 1.426000  -0.1060000     2.017000  
1 1 1 8  8  17 o 21.17000 0.6169000 21.84000 0.8726000 20.50000 0.8721000 1.336000       1.234000  
1 1 1 8  8  18 o 86.72000 0.8629000 88.44000 1.243000  85.00000 1.197000  3.436000       1.726000  
1 1 1 8  8  19 o 32.94000 0.4911000 32.90000 0.6571000 32.98000 0.7301000 -0.7943000E-01 0.9822000 
1 1 1 8  8  20 o 84.95000 0.7562000 85.57000 0.9337000 84.34000 1.190000  1.225000       1.512000  
1 1 1 8  8  21 o 173.2000 1.490000  173.3000 1.825000  173.1000 2.356000  0.2646000      2.980000  
1 1 1 8  8  22 o 120.0000 1.010000  120.1000 1.431000  119.9000 1.427000  0.1635000      2.021000  
1 1 1 8  8  23 o 150.7000 1.259000  149.4000 1.767000  152.1000 1.795000  -2.657000      2.519000  
1 1 1 8  8  24 o 115.3000 1.053000  115.3000 1.378000  115.4000 1.593000  -0.6111000E-01 2.106000  
1 1 1 8  8  25 o 80.05000 0.8598000 80.41000 1.409000  79.70000 0.9864000 0.7100000      1.720000  
1 1 1 8  8  26 o 112.7000 1.170000  111.8000 1.902000  113.7000 1.364000  -1.924000      2.340000  
1 1 1 8  8  27 o 74.79000 0.7332000 74.30000 1.114000  75.29000 0.9533000 -0.9880000     1.466000  
1 1 1 8  8  28 o 79.68000 0.8129000 79.14000 1.154000  80.23000 1.145000  -1.094000      1.626000  
1 1 1 8  8  29 o 177.2000 1.711000  176.3000 2.410000  178.2000 2.429000  -1.903000      3.422000  
1 1 1 8  8  30 o 159.8000 1.337000  157.8000 1.870000  161.7000 1.911000  -3.918000      2.674000  
1 1 1 8  8  31 o 72.18000 0.7110000 71.42000 1.077000  72.95000 0.9291000 -1.531000      1.422000  
1 1 1 8  8  32 o 96.70000 0.8344000 97.47000 1.193000  95.92000 1.167000  1.548000       1.669000  
1 1 1 8  8  33 o 80.35000 0.7726000 78.24000 1.150000  82.47000 1.032000  -4.228000      1.545000  
1 1 1 8  8  34 o 143.7000 1.211000  144.0000 1.717000  143.5000 1.708000  0.4979000      2.421000  
1 1 1 8  8  35 o 118.9000 1.012000  117.3000 1.415000  120.4000 1.446000  -3.085000      2.023000  
1 1 1 8  8  36 o 48.98000 0.5175000 48.77000 0.7348000 49.19000 0.7289000 -0.4216000     1.035000  
1 1 1 8  8  37 o 61.26000 0.6737000 58.94000 0.9220000 63.58000 0.9826000 -4.645000      1.347000  
1 1 1 8  8  38 o 90.90000 0.7892000 90.96000 1.118000  90.84000 1.114000  0.1147000      1.578000  
1 1 1 8  8  39 o 90.87000 0.7896000 90.11000 1.110000  91.63000 1.123000  -1.516000      1.579000  
1 1 1 8  8  40 o 32.32000 0.5597000 32.71000 0.7132000 31.94000 0.8627000 0.7712000      1.119000  
1 1 1 8  8  41 o 67.44000 0.8888000 67.44000 0.8888000 ?        ?         ?              ?         
1 1 1 8  8  42 o 32.58000 0.5408000 32.74000 0.7477000 32.41000 0.7815000 0.3292000      1.082000  
1 1 1 8  8  43 o 56.95000 0.8737000 58.01000 1.559000  55.90000 0.7896000 2.119000       1.747000  
1 1 1 8  8  44 o 40.01000 0.6053000 39.84000 0.8579000 40.17000 0.8540000 -0.3273000     1.211000  
1 1 1 8  8  45 o 20.26000 0.9675000 20.41000 1.340000  20.10000 1.396000  0.3057000      1.935000  
1 1 1 8  8  46 f 24.22000 0.6682000 24.36000 0.9251000 24.08000 0.9644000 0.2840000      1.336000  
1 1 1 8  8  47 o 15.80000 0.8711000 16.12000 1.239000  15.47000 1.225000  0.6507000      1.742000  
1 1 1 8  8  48 o 25.34000 0.6343000 25.76000 0.9121000 24.91000 0.8816000 0.8491000      1.269000  
1 1 1 8  8  49 o 15.21000 0.9514000 15.68000 1.334000  14.74000 1.357000  0.9458000      1.903000  
1 1 1 8  8  50 o 31.74000 0.5619000 32.27000 0.8031000 31.21000 0.7862000 1.060000       1.124000  
1 1 1 8  8  51 o 18.59000 0.7833000 19.02000 1.112000  18.15000 1.104000  0.8712000      1.567000  
1 1 1 8  8  52 o 16.72000 0.8864000 16.66000 1.279000  16.78000 1.227000  -0.1268000     1.773000  
1 1 1 8  8  53 o 31.51000 0.5804000 32.48000 0.8221000 30.55000 0.8195000 1.928000       1.161000  
1 1 1 8  8  54 o 20.86000 0.7554000 20.53000 1.091000  21.20000 1.045000  -0.6693000     1.511000  
1 1 1 8  8  55 o 20.83000 0.9384000 20.65000 1.528000  21.01000 1.090000  -0.3569000     1.877000  
1 1 1 8  8  56 o 22.24000 0.9119000 21.69000 1.460000  22.79000 1.093000  -1.098000      1.824000  
1 1 1 8  8  57 o 30.69000 1.975000  30.69000 1.975000  ?        ?         ?              ?         
1 1 1 8  8  58 o 6.270000 2.863000  ?        ?         6.270000 2.863000  ?              ?         
1 1 1 8  8  59 o 16.82000 2.906000  ?        ?         16.82000 2.906000  ?              ?         
1 1 1 8  8  60 o 25.23000 2.053000  ?        ?         25.23000 2.053000  ?              ?         
1 1 1 8  8  61 o 13.07000 3.872000  ?        ?         13.07000 3.872000  ?              ?         
1 1 1 8  9  0  o 109.0000 1.846000  109.0000 1.846000  109.0000 1.846000  0.000000       0.000000  
1 1 1 8  9  1  o 161.0000 1.899000  160.2000 2.672000  161.8000 2.699000  -1.660000      3.797000  
1 1 1 8  9  2  f 174.7000 1.786000  175.8000 2.929000  173.5000 2.044000  2.354000       3.572000  
1 1 1 8  9  3  o 113.0000 1.172000  113.8000 1.923000  112.2000 1.340000  1.573000       2.344000  
1 1 1 8  9  4  o 234.5000 2.100000  234.2000 3.173000  234.8000 2.753000  -0.5988000     4.200000  
1 1 1 8  9  5  o 321.7000 2.875000  320.0000 4.328000  323.4000 3.785000  -3.439000      5.750000  
1 1 1 8  9  6  o 150.4000 1.256000  152.2000 1.797000  148.5000 1.754000  3.691000       2.511000  
1 1 1 8  9  7  o 435.4000 3.899000  434.8000 5.093000  436.0000 5.904000  -1.185000      7.797000  
1 1 1 8  9  8  o 242.4000 2.171000  243.2000 2.853000  241.5000 3.273000  1.715000       4.342000  
1 1 1 8  9  9  o 109.0000 1.190000  109.4000 1.511000  108.6000 1.839000  0.8769000      2.380000  
1 1 1 8  9  10 o 279.2000 2.745000  278.6000 2.921000  279.7000 4.648000  -1.102000      5.490000  
1 1 1 8  9  11 o 258.2000 2.531000  259.4000 2.719000  256.9000 4.269000  2.452000       5.061000  
1 1 1 8  9  12 o 257.4000 2.527000  257.7000 2.702000  257.0000 4.270000  0.6591000      5.054000  
1 1 1 8  9  13 o 175.0000 1.571000  176.1000 2.070000  173.8000 2.364000  2.224000       3.143000  
1 1 1 8  9  14 o 100.5000 0.9220000 100.5000 1.208000  100.4000 1.393000  0.1530000      1.844000  
1 1 1 8  9  15 o 64.28000 0.6704000 64.74000 0.9563000 63.82000 0.9397000 0.9231000      1.341000  
1 1 1 8  9  16 o 54.83000 0.5972000 52.83000 0.8211000 56.83000 0.8674000 -4.007000      1.194000  
1 1 1 8  9  17 o 91.16000 0.9015000 91.34000 1.277000  90.98000 1.273000  0.3580000      1.803000  
1 1 1 8  9  18 o 22.98000 0.5776000 23.22000 0.8189000 22.73000 0.8147000 0.4946000      1.155000  
1 1 1 8  9  19 o 99.30000 0.9747000 99.67000 1.383000  98.94000 1.374000  0.7285000      1.949000  
1 1 1 8  9  20 o 154.4000 1.392000  155.1000 1.832000  153.7000 2.096000  1.466000       2.784000  
1 1 1 8  9  21 o 224.9000 2.018000  227.1000 2.672000  222.7000 3.026000  4.447000       4.037000  
1 1 1 8  9  22 o 54.84000 0.7574000 59.10000 1.104000  50.57000 1.038000  8.537000       1.515000  
1 1 1 8  9  23 o 61.87000 0.6678000 63.11000 0.9625000 60.63000 0.9261000 2.474000       1.336000  
1 1 1 8  9  24 o 130.9000 1.348000  131.4000 2.208000  130.4000 1.548000  1.033000       2.697000  
1 1 1 8  9  25 o 76.51000 0.8321000 76.33000 1.359000  76.70000 0.9605000 -0.3688000     1.664000  
1 1 1 8  9  26 f 12.99000 1.464000  15.39000 1.426000  10.59000 2.557000  4.799000       2.928000  
1 1 1 8  9  27 o 77.81000 0.8917000 76.70000 1.381000  78.92000 1.128000  -2.220000      1.783000  
1 1 1 8  9  28 o 74.98000 0.9573000 73.48000 1.342000  76.48000 1.366000  -3.000000      1.915000  
1 1 1 8  9  29 o 114.9000 0.9754000 114.9000 1.383000  114.8000 1.375000  0.4391000E-01  1.951000  
1 1 1 8  9  30 o 46.34000 0.5135000 47.20000 0.7437000 45.47000 0.7082000 1.737000       1.027000  
1 1 1 8  9  31 f 122.1000 1.033000  121.9000 1.460000  122.4000 1.461000  -0.4426000     2.065000  
1 1 1 8  9  32 o 44.11000 0.5142000 44.38000 0.7409000 43.84000 0.7131000 0.5405000      1.028000  
1 1 1 8  9  33 o 101.1000 0.9407000 99.41000 1.403000  102.7000 1.253000  -3.334000      1.881000  
1 1 1 8  9  34 o 95.28000 0.8274000 94.80000 1.167000  95.76000 1.173000  -0.9548000     1.655000  
1 1 1 8  9  35 o 122.7000 1.040000  123.0000 1.475000  122.5000 1.467000  0.5063000      2.080000  
1 1 1 8  9  36 o 47.93000 0.5470000 47.54000 0.8300000 48.32000 0.7126000 -0.7871000     1.094000  
1 1 1 8  9  37 o 66.39000 0.6099000 66.20000 0.8637000 66.59000 0.8613000 -0.3922000     1.220000  
1 1 1 8  9  38 f 28.33000 0.5058000 28.14000 0.7293000 28.52000 0.7009000 -0.3801000     1.012000  
1 1 1 8  9  39 o 46.61000 0.5366000 45.73000 0.7180000 47.49000 0.7976000 -1.766000      1.073000  
1 1 1 8  9  40 o 57.27000 0.6016000 56.41000 0.9046000 58.14000 0.7935000 -1.734000      1.203000  
1 1 1 8  9  41 o 15.67000 0.9190000 14.21000 1.296000  17.14000 1.304000  -2.927000      1.838000  
1 1 1 8  9  42 o 40.13000 0.6951000 39.25000 0.9932000 41.02000 0.9727000 -1.769000      1.390000  
1 1 1 8  9  43 o 56.54000 0.5981000 56.31000 0.8043000 56.77000 0.8855000 -0.4597000     1.196000  
1 1 1 8  9  44 o 30.96000 0.6953000 30.49000 1.120000  31.42000 0.8240000 -0.9282000     1.391000  
1 1 1 8  9  45 o 58.54000 0.6736000 57.57000 0.9418000 59.50000 0.9633000 -1.931000      1.347000  
1 1 1 8  9  46 o 6.579000 1.670000  6.511000 2.299000  6.648000 2.424000  -0.1371000     3.341000  
1 1 1 8  9  47 o 27.55000 0.6954000 27.90000 1.135000  27.19000 0.8040000 0.7135000      1.391000  
1 1 1 8  9  48 o 30.30000 0.6232000 30.31000 0.8364000 30.28000 0.9242000 0.3539000E-01  1.246000  
1 1 1 8  9  49 f 8.652000 1.556000  7.473000 2.356000  9.831000 2.032000  -2.358000      3.112000  
1 1 1 8  9  50 o 9.831000 1.421000  9.854000 2.047000  9.807000 1.971000  0.4667000E-01  2.842000  
1 1 1 8  9  51 o 19.92000 0.7475000 20.12000 1.081000  19.71000 1.033000  0.4162000      1.495000  
1 1 1 8  9  52 o 29.23000 0.5959000 29.66000 0.8542000 28.81000 0.8311000 0.8546000      1.192000  
1 1 1 8  9  53 o 36.19000 0.5621000 36.81000 0.8060000 35.58000 0.7836000 1.221000       1.124000  
1 1 1 8  9  54 o 23.01000 0.8609000 23.46000 1.380000  22.57000 1.030000  0.8882000      1.722000  
1 1 1 8  9  55 o 42.52000 0.7029000 42.43000 1.142000  42.62000 0.8202000 -0.1896000     1.406000  
1 1 1 8  9  56 f 8.398000 2.330000  7.882000 3.413000  8.915000 3.174000  -1.033000      4.661000  
1 1 1 8  9  59 o 12.07000 3.518000  ?        ?         12.07000 3.518000  ?              ?         
1 1 1 8  9  60 o 14.48000 3.484000  ?        ?         14.48000 3.484000  ?              ?         
1 1 1 8  10 0  o 122.9000 1.689000  122.9000 1.689000  122.9000 1.689000  0.000000       0.000000  
1 1 1 8  10 1  o 213.1000 2.170000  214.1000 3.556000  212.1000 2.489000  2.047000       4.341000  
1 1 1 8  10 2  o 125.6000 1.290000  124.9000 2.100000  126.3000 1.499000  -1.358000      2.580000  
1 1 1 8  10 3  o 132.4000 1.361000  132.4000 2.225000  132.4000 1.569000  0.5023000E-01  2.722000  
1 1 1 8  10 4  o 81.62000 0.7685000 80.89000 1.155000  82.34000 1.014000  -1.453000      1.537000  
1 1 1 8  10 5  o 165.8000 1.596000  166.0000 2.259000  165.7000 2.255000  0.2573000      3.192000  
1 1 1 8  10 6  o 116.1000 1.132000  115.5000 1.592000  116.7000 1.609000  -1.201000      2.264000  
1 1 1 8  10 7  o 20.86000 0.7816000 23.64000 1.102000  18.07000 1.108000  5.570000       1.563000  
1 1 1 8  10 8  o 110.6000 1.099000  112.3000 1.200000  109.0000 1.843000  3.353000       2.199000  
1 1 1 8  10 9  o 54.99000 0.6198000 55.98000 0.6735000 53.99000 1.041000  1.987000       1.240000  
1 1 1 8  10 10 o 26.62000 0.6178000 27.04000 0.7277000 26.19000 0.9985000 0.8486000      1.236000  
1 1 1 8  10 11 o 236.9000 2.319000  239.2000 2.508000  234.6000 3.900000  4.672000       4.637000  
1 1 1 8  10 12 o 37.82000 0.5603000 37.95000 0.6461000 37.69000 0.9156000 0.2511000      1.121000  
1 1 1 8  10 13 o 86.07000 0.8738000 86.76000 0.9438000 85.39000 1.471000  1.363000       1.748000  
1 1 1 8  10 14 o 157.2000 1.598000  159.6000 1.881000  154.8000 2.584000  4.788000       3.196000  
1 1 1 8  10 15 o 145.7000 1.314000  146.0000 1.724000  145.3000 1.984000  0.6996000      2.629000  
1 1 1 8  10 16 o 132.1000 1.194000  133.7000 1.583000  130.6000 1.788000  3.127000       2.388000  
1 1 1 8  10 17 o 89.12000 0.8278000 86.78000 1.053000  91.46000 1.277000  -4.679000      1.656000  
1 1 1 8  10 18 o 15.93000 0.9073000 12.51000 1.581000  19.35000 0.8899000 -6.842000      1.815000  
1 1 1 8  10 19 o 74.02000 0.8361000 73.20000 1.281000  74.84000 1.074000  -1.643000      1.672000  
1 1 1 8  10 20 o 100.0000 1.103000  99.31000 1.380000  100.8000 1.720000  -1.464000      2.205000  
1 1 1 8  10 21 o 43.26000 0.5131000 44.59000 0.6883000 41.93000 0.7612000 2.657000       1.026000  
1 1 1 8  10 22 o 109.6000 1.074000  110.7000 1.532000  108.4000 1.505000  2.290000       2.148000  
1 1 1 8  10 23 o 105.1000 1.263000  ?        ?         105.1000 1.263000  ?              ?         
1 1 1 8  10 24 o 115.7000 1.200000  115.5000 1.959000  115.9000 1.385000  -0.3667000     2.400000  
1 1 1 8  10 25 o 61.60000 0.7599000 58.92000 1.157000  64.28000 0.9859000 -5.360000      1.520000  
1 1 1 8  10 26 o 46.33000 0.6579000 45.01000 1.039000  47.65000 0.8078000 -2.640000      1.316000  
1 1 1 8  10 27 o 99.85000 0.9902000 99.41000 1.402000  100.3000 1.399000  -0.8880000     1.980000  
1 1 1 8  10 28 o 125.6000 1.060000  124.3000 1.487000  127.0000 1.511000  -2.734000      2.120000  
1 1 1 8  10 29 o 180.7000 1.508000  180.5000 2.131000  181.0000 2.134000  -0.4752000     3.016000  
1 1 1 8  10 30 o 35.62000 0.5064000 35.15000 0.7481000 36.09000 0.6826000 -0.9398000     1.013000  
1 1 1 8  10 31 o 21.93000 0.6515000 21.65000 0.9657000 22.21000 0.8746000 -0.5647000     1.303000  
1 1 1 8  10 32 o 68.73000 0.6886000 67.45000 1.032000  70.02000 0.9120000 -2.570000      1.377000  
1 1 1 8  10 33 o 67.86000 0.6338000 66.64000 0.8909000 69.09000 0.9018000 -2.448000      1.268000  
1 1 1 8  10 34 o 135.6000 1.144000  133.7000 1.600000  137.4000 1.636000  -3.696000      2.288000  
1 1 1 8  10 35 o 32.69000 0.4925000 31.83000 0.7184000 33.54000 0.6739000 -1.714000      0.9850000 
1 1 1 8  10 36 o 16.89000 0.7773000 15.79000 1.256000  17.99000 0.9166000 -2.204000      1.555000  
1 1 1 8  10 37 o 20.41000 0.6089000 20.89000 0.8685000 19.92000 0.8538000 0.9670000      1.218000  
1 1 1 8  10 38 o 25.58000 0.5679000 26.40000 0.8615000 24.77000 0.7402000 1.626000       1.136000  
1 1 1 8  10 39 o 59.98000 0.5725000 59.81000 0.8130000 60.14000 0.8062000 -0.3334000     1.145000  
1 1 1 8  10 40 o 61.89000 0.5878000 61.81000 0.8347000 61.98000 0.8280000 -0.1662000     1.176000  
1 1 1 8  10 41 o 42.06000 0.6061000 42.07000 0.9922000 42.05000 0.6964000 0.1784000E-01  1.212000  
1 1 1 8  10 42 o 34.31000 0.5894000 34.48000 0.8071000 34.15000 0.8591000 0.3243000      1.179000  
1 1 1 8  10 43 o 38.37000 0.7761000 38.13000 0.8641000 38.60000 1.289000  -0.4758000     1.552000  
1 1 1 8  10 44 o 14.41000 0.9566000 13.87000 1.444000  14.95000 1.255000  -1.080000      1.913000  
1 1 1 8  10 45 o 16.90000 0.8517000 16.81000 1.307000  16.98000 1.092000  -0.1700000     1.703000  
1 1 1 8  10 46 o 22.82000 0.7373000 23.09000 1.037000  22.55000 1.049000  0.5360000      1.475000  
1 1 1 8  10 47 o 22.36000 0.7310000 23.14000 0.9491000 21.58000 1.112000  1.562000       1.462000  
1 1 1 8  10 48 o 25.01000 0.6353000 25.39000 0.9130000 24.64000 0.8837000 0.7499000      1.271000  
1 1 1 8  10 49 o 26.42000 0.7370000 26.39000 1.196000  26.44000 0.8612000 -0.5324000E-01 1.474000  
1 1 1 8  10 50 o 6.898000 1.720000  6.115000 2.332000  7.681000 2.530000  -1.566000      3.441000  
1 1 1 8  10 51 o 12.21000 1.194000  11.49000 1.826000  12.93000 1.540000  -1.441000      2.389000  
1 1 1 8  10 52 o 8.331000 1.643000  7.663000 2.431000  8.999000 2.211000  -1.336000      3.287000  
1 1 1 8  10 53 o 16.57000 1.155000  16.66000 1.901000  16.48000 1.314000  0.1799000      2.311000  
1 1 1 8  10 54 o 5.012000 1.649000  5.273000 2.430000  4.751000 2.229000  0.5221000      3.298000  
1 1 1 8  10 55 o 6.546000 2.871000  ?        ?         6.546000 2.871000  ?              ?         
1 1 1 8  10 56 o 14.26000 2.918000  ?        ?         14.26000 2.918000  ?              ?         
1 1 1 8  10 57 o 19.80000 2.336000  ?        ?         19.80000 2.336000  ?              ?         
1 1 1 8  11 0  o 191.5000 2.252000  191.5000 2.252000  191.5000 2.252000  -0.000000      0.000000  
1 1 1 8  11 1  o 80.33000 0.7560000 79.59000 1.135000  81.08000 0.9986000 -1.491000      1.512000  
1 1 1 8  11 2  o 308.8000 3.140000  309.3000 5.136000  308.3000 3.613000  0.9597000      6.279000  
1 1 1 8  11 3  o 359.6000 3.858000  361.9000 6.013000  357.3000 4.836000  4.614000       7.717000  
1 1 1 8  11 4  o 123.5000 1.279000  124.9000 2.105000  122.2000 1.454000  2.682000       2.558000  
1 1 1 8  11 5  o 202.1000 1.814000  199.8000 2.718000  204.5000 2.403000  -4.780000      3.627000  
1 1 1 8  11 6  o 330.1000 3.161000  328.3000 4.445000  331.9000 4.495000  -3.620000      6.322000  
1 1 1 8  11 7  o 205.4000 1.843000  205.2000 2.410000  205.6000 2.790000  -0.3851000     3.687000  
1 1 1 8  11 8  o 134.0000 1.156000  135.5000 1.434000  132.5000 1.814000  2.942000       2.313000  
1 1 1 8  11 9  o 63.63000 0.6867000 64.00000 0.7374000 63.26000 1.159000  0.7417000      1.373000  
1 1 1 8  11 10 o 173.0000 1.703000  173.5000 1.825000  172.5000 2.875000  0.9482000      3.406000  
1 1 1 8  11 11 o 103.0000 1.067000  103.8000 1.245000  102.2000 1.735000  1.618000       2.135000  
1 1 1 8  11 12 o 109.2000 1.089000  109.7000 1.171000  108.6000 1.836000  1.098000       2.177000  
1 1 1 8  11 13 o 50.83000 0.5912000 50.74000 0.6314000 50.93000 0.9997000 -0.1916000     1.182000  
1 1 1 8  11 14 f 110.3000 1.094000  112.6000 1.202000  108.1000 1.828000  4.570000       2.188000  
1 1 1 8  11 15 o 211.4000 2.150000  212.3000 2.495000  210.5000 3.503000  1.855000       4.301000  
1 1 1 8  11 16 o 71.10000 0.7279000 71.25000 1.031000  70.94000 1.028000  0.3152000      1.456000  
1 1 1 8  11 17 o 84.32000 0.9388000 86.38000 1.216000  82.26000 1.431000  4.119000       1.878000  
1 1 1 8  11 18 o 125.9000 1.300000  124.8000 1.482000  127.0000 2.137000  -2.209000      2.601000  
1 1 1 8  11 19 o 102.2000 1.002000  102.3000 1.418000  102.0000 1.415000  0.2630000      2.003000  
1 1 1 8  11 20 o 83.71000 0.8375000 83.65000 1.182000  83.78000 1.187000  -0.1302000     1.675000  
1 1 1 8  11 21 o 56.62000 0.6228000 58.08000 0.8968000 55.17000 0.8645000 2.908000       1.246000  
1 1 1 8  11 22 o 46.44000 0.8049000 ?        ?         46.44000 0.8049000 ?              ?         
1 1 1 8  11 23 o 192.6000 2.078000  194.7000 3.247000  190.5000 2.593000  4.211000       4.155000  
1 1 1 8  11 24 o 138.9000 1.261000  139.5000 1.659000  138.3000 1.900000  1.199000       2.522000  
1 1 1 8  11 25 o 110.5000 1.083000  110.5000 1.540000  110.5000 1.524000  0.2432000E-01  2.166000  
1 1 1 8  11 26 o 40.41000 0.6473000 39.36000 0.8655000 41.45000 0.9627000 -2.096000      1.295000  
1 1 1 8  11 27 o 99.93000 0.8546000 99.63000 1.209000  100.2000 1.208000  -0.6022000     1.709000  
1 1 1 8  11 28 o 77.69000 0.6894000 77.62000 0.9801000 77.76000 0.9697000 -0.1451000     1.379000  
1 1 1 8  11 29 o 74.85000 0.6717000 75.40000 0.9605000 74.30000 0.9393000 1.099000       1.343000  
1 1 1 8  11 30 o 142.6000 1.200000  143.4000 1.710000  141.8000 1.684000  1.655000       2.401000  
1 1 1 8  11 31 o 50.77000 0.5480000 50.17000 0.7848000 51.37000 0.7649000 -1.203000      1.096000  
1 1 1 8  11 32 o 98.56000 0.8529000 98.03000 1.203000  99.10000 1.209000  -1.063000      1.706000  
1 1 1 8  11 33 o 74.31000 0.6711000 74.19000 0.9524000 74.43000 0.9458000 -0.2314000     1.342000  
1 1 1 8  11 34 o 43.29000 0.4929000 43.82000 0.7079000 42.76000 0.6860000 1.055000       0.9858000 
1 1 1 8  11 35 o 51.48000 0.5213000 51.53000 0.7430000 51.42000 0.7313000 0.1118000      1.043000  
1 1 1 8  11 36 o 29.91000 0.5260000 29.48000 0.8076000 30.33000 0.6743000 -0.8510000     1.052000  
1 1 1 8  11 37 o 95.60000 0.8250000 94.88000 1.160000  96.31000 1.173000  -1.436000      1.650000  
1 1 1 8  11 38 o 16.63000 0.7421000 15.90000 1.123000  17.36000 0.9699000 -1.456000      1.484000  
1 1 1 8  11 39 o 47.08000 0.5127000 47.24000 0.7337000 46.91000 0.7162000 0.3303000      1.025000  
1 1 1 8  11 40 o 25.34000 0.6713000 24.40000 1.118000  26.27000 0.7428000 -1.876000      1.343000  
1 1 1 8  11 41 o 27.51000 0.5458000 28.22000 0.7991000 26.80000 0.7437000 1.422000       1.092000  
1 1 1 8  11 42 o 44.36000 0.6055000 45.24000 0.8986000 43.48000 0.8118000 1.766000       1.211000  
1 1 1 8  11 43 o 61.15000 0.7044000 62.43000 1.013000  59.88000 0.9788000 2.552000       1.409000  
1 1 1 8  11 44 o 21.33000 0.7329000 21.17000 0.9752000 21.48000 1.094000  -0.3118000     1.466000  
1 1 1 8  11 45 o 37.83000 0.5429000 37.61000 0.7560000 38.05000 0.7793000 -0.4381000     1.086000  
1 1 1 8  11 46 o 5.177000 1.563000  5.243000 2.271000  5.112000 2.147000  0.1314000      3.125000  
1 1 1 8  11 47 o 34.39000 0.6405000 35.34000 0.8869000 33.45000 0.9244000 1.891000       1.281000  
1 1 1 8  11 48 o 19.72000 0.8291000 19.86000 1.089000  19.59000 1.251000  0.2705000      1.658000  
1 1 1 8  11 49 o 10.01000 1.448000  9.143000 2.228000  10.88000 1.851000  -1.739000      2.896000  
1 1 1 8  11 50 o 10.71000 1.397000  10.72000 2.039000  10.71000 1.909000  0.8315000E-02  2.793000  
1 1 1 8  11 51 o 11.42000 1.347000  13.40000 1.634000  9.441000 2.143000  3.957000       2.695000  
1 1 1 8  11 52 o 25.10000 0.8339000 25.68000 1.353000  24.53000 0.9749000 1.147000       1.668000  
1 1 1 8  11 53 f 22.80000 1.009000  21.15000 1.567000  24.45000 1.271000  -3.300000      2.018000  
1 1 1 8  11 54 o 21.37000 1.873000  ?        ?         21.37000 1.873000  ?              ?         
1 1 1 8  11 55 o 20.34000 2.034000  ?        ?         20.34000 2.034000  ?              ?         
1 1 1 8  11 56 o 7.222000 3.122000  ?        ?         7.222000 3.122000  ?              ?         
1 1 1 8  11 57 o 27.18000 1.833000  ?        ?         27.18000 1.833000  ?              ?         
1 1 1 8  12 0  o 125.2000 1.717000  125.2000 1.717000  125.2000 1.717000  0.000000       0.000000  
1 1 1 8  12 1  o 108.2000 0.9902000 108.5000 1.501000  108.0000 1.292000  0.5247000      1.980000  
1 1 1 8  12 2  o 42.01000 0.5729000 42.94000 0.9391000 41.08000 0.6564000 1.864000       1.146000  
1 1 1 8  12 3  o 116.1000 1.198000  116.2000 1.957000  116.1000 1.382000  0.4856000E-01  2.396000  
1 1 1 8  12 4  o 125.6000 1.291000  125.2000 2.104000  126.1000 1.496000  -0.9227000     2.582000  
1 1 1 8  12 5  o 224.3000 2.408000  224.3000 3.733000  224.2000 3.043000  0.1051000      4.816000  
1 1 1 8  12 6  o 33.16000 0.5290000 33.44000 0.7645000 32.88000 0.7313000 0.5600000      1.058000  
1 1 1 8  12 7  o 78.91000 0.7415000 79.77000 0.9822000 78.04000 1.111000  1.736000       1.483000  
1 1 1 8  12 8  f 124.0000 1.123000  126.1000 1.498000  121.9000 1.673000  4.207000       2.245000  
1 1 1 8  12 9  o 130.9000 1.350000  129.3000 1.532000  132.5000 2.224000  -3.166000      2.700000  
1 1 1 8  12 10 o 91.28000 0.9242000 91.69000 0.9921000 90.87000 1.560000  0.8210000      1.848000  
1 1 1 8  12 11 o 114.2000 1.134000  115.8000 1.233000  112.6000 1.903000  3.197000       2.268000  
1 1 1 8  12 12 o 90.22000 0.9165000 90.24000 0.9774000 90.20000 1.551000  0.4021000E-01  1.833000  
1 1 1 8  12 13 f 138.8000 1.375000  139.0000 1.471000  138.6000 2.325000  0.3472000      2.751000  
1 1 1 8  12 14 o 136.5000 1.398000  137.4000 1.627000  135.5000 2.273000  1.919000       2.795000  
1 1 1 8  12 15 o 76.79000 1.054000  75.99000 0.8440000 77.60000 1.932000  -1.613000      2.108000  
1 1 1 8  12 16 o 250.7000 2.542000  253.8000 2.980000  247.6000 4.119000  6.283000       5.084000  
1 1 1 8  12 17 o 98.64000 1.024000  100.4000 1.207000  96.83000 1.655000  3.607000       2.048000  
1 1 1 8  12 18 o 26.74000 0.6353000 27.83000 0.9868000 25.64000 0.8004000 2.185000       1.271000  
1 1 1 8  12 19 o 86.05000 0.8006000 87.08000 1.059000  85.03000 1.201000  2.048000       1.601000  
1 1 1 8  12 20 o 28.58000 0.5276000 27.51000 0.7166000 29.65000 0.7747000 -2.135000      1.055000  
1 1 1 8  12 21 o 149.6000 2.086000  155.1000 3.677000  144.0000 1.972000  11.10000       4.172000  
1 1 1 8  12 22 o 94.66000 1.391000  91.23000 2.214000  98.08000 1.685000  -6.849000      2.782000  
1 1 1 8  12 23 o 150.8000 1.364000  151.1000 1.790000  150.6000 2.059000  0.5054000      2.728000  
1 1 1 8  12 24 o 124.3000 1.352000  125.7000 1.738000  122.9000 2.071000  2.798000       2.704000  
1 1 1 8  12 25 o 25.49000 0.6714000 25.74000 0.8825000 25.24000 1.012000  0.4963000      1.343000  
1 1 1 8  12 26 o 120.0000 1.014000  120.6000 1.443000  119.5000 1.424000  1.123000       2.027000  
1 1 1 8  12 27 o 94.06000 0.8116000 94.86000 1.161000  93.26000 1.134000  1.600000       1.623000  
1 1 1 8  12 28 o 63.40000 0.5948000 62.97000 0.8477000 63.83000 0.8346000 -0.8649000     1.190000  
1 1 1 8  12 29 o 19.70000 0.7027000 19.84000 1.081000  19.56000 0.8983000 0.2817000      1.405000  
1 1 1 8  12 30 o 87.96000 0.7724000 87.04000 1.089000  88.88000 1.096000  -1.841000      1.545000  
1 1 1 8  12 31 o 36.49000 0.5367000 36.48000 0.7918000 36.50000 0.7246000 -0.2361000E-01 1.073000  
1 1 1 8  12 32 o 31.55000 0.5729000 29.92000 0.7862000 33.19000 0.8336000 -3.271000      1.146000  
1 1 1 8  12 33 o 15.55000 0.7826000 16.31000 1.125000  14.78000 1.088000  1.526000       1.565000  
1 1 1 8  12 34 f 36.63000 0.4754000 36.88000 0.6887000 36.37000 0.6555000 0.5019000      0.9508000 
1 1 1 8  12 35 o 58.67000 0.5622000 58.48000 0.7985000 58.86000 0.7916000 -0.3763000     1.124000  
1 1 1 8  12 36 o 72.12000 0.6497000 72.10000 0.9235000 72.15000 0.9140000 -0.5445000E-01 1.299000  
1 1 1 8  12 37 o 23.45000 0.5708000 22.76000 0.8628000 24.14000 0.7476000 -1.383000      1.142000  
1 1 1 8  12 38 o 62.44000 0.5922000 62.11000 0.8462000 62.78000 0.8288000 -0.6643000     1.184000  
1 1 1 8  12 39 o 22.81000 0.7040000 23.20000 1.161000  22.42000 0.7964000 0.7740000      1.408000  
1 1 1 8  12 40 o 19.88000 0.6772000 20.49000 1.022000  19.27000 0.8886000 1.216000       1.354000  
1 1 1 8  12 41 o 39.98000 0.6483000 39.34000 1.029000  40.62000 0.7893000 -1.284000      1.297000  
1 1 1 8  12 42 f 62.55000 0.7701000 63.05000 1.205000  62.04000 0.9589000 1.013000       1.540000  
1 1 1 8  12 43 o 28.93000 0.5655000 29.33000 0.8613000 28.53000 0.7329000 0.7971000      1.131000  
1 1 1 8  12 44 o 7.831000 1.674000  6.472000 2.367000  9.190000 2.367000  -2.718000      3.347000  
1 1 1 8  12 45 o 30.13000 0.6373000 30.22000 0.8588000 30.04000 0.9419000 0.1837000      1.275000  
1 1 1 8  12 46 o 36.89000 0.5808000 37.29000 0.8480000 36.50000 0.7937000 0.7960000      1.162000  
1 1 1 8  12 47 o 6.799000 1.647000  8.310000 2.430000  5.287000 2.223000  3.023000       3.294000  
1 1 1 8  12 48 o 23.43000 0.7069000 23.69000 1.073000  23.16000 0.9206000 0.5255000      1.414000  
1 1 1 8  12 49 o 14.53000 1.091000  15.37000 1.361000  13.68000 1.707000  1.683000       2.183000  
1 1 1 8  12 50 o 11.72000 1.405000  12.68000 1.696000  10.75000 2.240000  1.932000       2.810000  
1 1 1 8  12 51 o 10.01000 1.906000  10.79000 2.734000  9.234000 2.658000  1.555000       3.813000  
1 1 1 8  12 52 o 34.33000 1.057000  ?        ?         34.33000 1.057000  ?              ?         
1 1 1 8  12 53 o 27.02000 1.531000  ?        ?         27.02000 1.531000  ?              ?         
1 1 1 8  12 54 o 5.900000 2.707000  ?        ?         5.900000 2.707000  ?              ?         
1 1 1 8  12 55 o 30.64000 1.547000  ?        ?         30.64000 1.547000  ?              ?         
1 1 1 8  12 56 o 8.079000 3.297000  ?        ?         8.079000 3.297000  ?              ?         
1 1 1 8  13 0  o 81.75000 0.9987000 81.75000 0.9987000 81.75000 0.9987000 -0.000000      0.000000  
1 1 1 8  13 1  o 131.3000 1.187000  131.6000 1.558000  130.9000 1.791000  0.6582000      2.374000  
1 1 1 8  13 2  o 56.56000 0.5748000 55.47000 0.8628000 57.66000 0.7596000 -2.186000      1.150000  
1 1 1 8  13 3  o 23.40000 0.6688000 24.58000 1.055000  22.22000 0.8228000 2.356000       1.338000  
1 1 1 8  13 4  o 71.43000 0.8157000 72.13000 1.273000  70.74000 1.021000  1.382000       1.631000  
1 1 1 8  13 5  o 155.4000 1.496000  153.7000 2.093000  157.1000 2.139000  -3.380000      2.993000  
1 1 1 8  13 6  o 71.10000 0.8115000 70.85000 1.257000  71.35000 1.027000  -0.5013000     1.623000  
1 1 1 8  13 7  o 49.93000 0.5293000 50.76000 0.7027000 49.09000 0.7916000 1.664000       1.059000  
1 1 1 8  13 8  o 55.44000 0.5657000 55.28000 0.7411000 55.60000 0.8550000 -0.3265000     1.131000  
1 1 1 8  13 9  o 50.77000 0.5762000 52.37000 0.8335000 49.18000 0.7959000 3.185000       1.152000  
1 1 1 8  13 10 o 63.35000 0.7071000 63.13000 0.8091000 63.57000 1.160000  -0.4493000     1.414000  
1 1 1 8  13 11 f 146.6000 1.496000  148.5000 1.755000  144.6000 2.423000  3.925000       2.992000  
1 1 1 8  13 12 o 156.0000 2.052000  157.8000 1.861000  154.2000 3.658000  3.591000       4.104000  
1 1 1 8  13 13 o 27.35000 0.7828000 25.93000 0.7213000 28.77000 1.390000  -2.841000      1.566000  
1 1 1 8  13 14 o 14.59000 0.8834000 14.00000 0.9807000 15.19000 1.470000  -1.184000      1.767000  
1 1 1 8  13 15 o 81.44000 0.8405000 80.89000 0.8892000 82.00000 1.426000  -1.117000      1.681000  
1 1 1 8  13 16 o 88.23000 0.9285000 88.97000 1.081000  87.49000 1.510000  1.479000       1.857000  
1 1 1 8  13 17 o 30.28000 0.5495000 29.72000 0.6142000 30.83000 0.9113000 -1.108000      1.099000  
1 1 1 8  13 18 o 37.25000 0.5600000 35.32000 0.6451000 39.18000 0.9156000 -3.862000      1.120000  
1 1 1 8  13 19 o 92.53000 0.9735000 92.59000 1.123000  92.46000 1.590000  0.1338000      1.947000  
1 1 1 8  13 20 o 233.3000 2.514000  235.3000 3.923000  231.3000 3.145000  4.012000       5.028000  
1 1 1 8  13 21 o 81.30000 0.9148000 79.62000 1.390000  82.97000 1.190000  -3.355000      1.830000  
1 1 1 8  13 22 o 41.07000 0.6578000 41.53000 1.062000  40.61000 0.7759000 0.9213000      1.316000  
1 1 1 8  13 23 o 144.8000 1.718000  146.1000 2.458000  143.4000 2.401000  2.747000       3.436000  
1 1 1 8  13 24 o 50.95000 0.6708000 50.23000 0.8742000 51.67000 1.018000  -1.436000      1.342000  
1 1 1 8  13 25 o 149.3000 1.349000  151.0000 1.789000  147.6000 2.019000  3.384000       2.698000  
1 1 1 8  13 26 o 49.04000 0.5994000 50.05000 0.8705000 48.02000 0.8242000 2.031000       1.199000  
1 1 1 8  13 27 o 64.99000 0.6555000 64.81000 0.8654000 65.17000 0.9848000 -0.3582000     1.311000  
1 1 1 8  13 28 o 38.46000 0.6007000 39.21000 0.8984000 37.71000 0.7977000 1.499000       1.201000  
1 1 1 8  13 29 o 61.54000 0.5937000 61.53000 0.8552000 61.55000 0.8236000 -0.1605000E-01 1.187000  
1 1 1 8  13 30 o 58.81000 0.5807000 58.58000 0.8361000 59.05000 0.8061000 -0.4754000     1.161000  
1 1 1 8  13 31 o 22.65000 0.6187000 21.86000 0.9653000 23.44000 0.7742000 -1.575000      1.237000  
1 1 1 8  13 32 o 79.07000 0.6979000 79.51000 0.9965000 78.62000 0.9773000 0.8908000      1.396000  
1 1 1 8  13 33 f 36.53000 0.5531000 38.38000 0.7826000 34.69000 0.7818000 3.689000       1.106000  
1 1 1 8  13 34 o 73.05000 0.6551000 73.48000 0.9348000 72.62000 0.9182000 0.8540000      1.310000  
1 1 1 8  13 35 o 11.94000 0.9824000 11.40000 1.559000  12.48000 1.196000  -1.077000      1.965000  
1 1 1 8  13 36 o 24.26000 0.5482000 24.28000 0.8260000 24.24000 0.7209000 0.3605000E-01  1.096000  
1 1 1 8  13 37 o 31.34000 0.5266000 31.03000 0.8115000 31.66000 0.6713000 -0.6363000     1.053000  
1 1 1 8  13 38 o 28.70000 0.6238000 28.79000 1.038000  28.61000 0.6926000 0.1763000      1.248000  
1 1 1 8  13 39 o 11.23000 1.170000  10.49000 1.918000  11.97000 1.341000  -1.473000      2.340000  
1 1 1 8  13 40 o 47.39000 0.7452000 46.42000 1.052000  48.36000 1.055000  -1.940000      1.490000  
1 1 1 8  13 41 f 33.81000 0.6556000 33.11000 1.051000  34.52000 0.7836000 -1.408000      1.311000  
1 1 1 8  13 42 o 4.656000 1.437000  5.403000 2.238000  3.909000 1.802000  1.494000       2.873000  
1 1 1 8  13 43 o 14.11000 0.9553000 15.18000 1.363000  13.04000 1.339000  2.144000       1.911000  
1 1 1 8  13 44 f 16.66000 0.8523000 16.65000 1.290000  16.67000 1.114000  -0.1871000E-01 1.705000  
1 1 1 8  13 45 o 39.06000 0.6216000 39.12000 0.8510000 38.99000 0.9063000 0.1361000      1.243000  
1 1 1 8  13 46 o 35.02000 0.6381000 35.60000 0.8529000 34.44000 0.9493000 1.155000       1.276000  
1 1 1 8  13 47 o 14.78000 1.021000  15.19000 1.464000  14.37000 1.423000  0.8161000      2.042000  
1 1 1 8  13 48 o 39.37000 0.5877000 39.22000 0.8472000 39.53000 0.8146000 -0.3070000     1.175000  
1 1 1 8  13 49 o 6.213000 1.721000  6.257000 2.530000  6.169000 2.334000  0.8773000E-01  3.442000  
1 1 1 8  13 50 o 24.33000 1.027000  24.65000 1.681000  24.01000 1.182000  0.6415000      2.054000  
1 1 1 8  13 51 o 25.61000 1.013000  26.26000 1.655000  24.95000 1.167000  1.310000       2.025000  
1 1 1 8  13 52 o 6.863000 2.888000  ?        ?         6.863000 2.888000  ?              ?         
1 1 1 8  13 53 o 24.67000 1.663000  ?        ?         24.67000 1.663000  ?              ?         
1 1 1 8  13 55 o 20.24000 1.986000  ?        ?         20.24000 1.986000  ?              ?         
1 1 1 8  14 0  o 190.4000 2.238000  190.4000 2.238000  190.4000 2.238000  -0.000000      0.000000  
1 1 1 8  14 1  o 61.31000 0.5594000 60.38000 0.7820000 62.24000 0.8002000 -1.864000      1.119000  
1 1 1 8  14 2  o 150.5000 1.297000  150.4000 1.586000  150.6000 2.052000  -0.1887000     2.594000  
1 1 1 8  14 3  o 100.9000 0.8856000 100.2000 1.076000  101.6000 1.407000  -1.459000      1.771000  
1 1 1 8  14 4  o 116.0000 1.054000  116.6000 1.390000  115.4000 1.586000  1.281000       2.109000  
1 1 1 8  14 5  o 132.6000 1.432000  131.8000 2.208000  133.4000 1.824000  -1.642000      2.864000  
1 1 1 8  14 6  o 124.0000 1.345000  123.2000 2.076000  124.8000 1.712000  -1.622000      2.690000  
1 1 1 8  14 7  o 105.9000 1.034000  106.8000 1.472000  104.9000 1.451000  1.837000       2.067000  
1 1 1 8  14 8  o 110.2000 1.006000  109.9000 1.311000  110.6000 1.527000  -0.6594000     2.012000  
1 1 1 8  14 9  o 55.36000 0.6040000 55.79000 0.8571000 54.93000 0.8511000 0.8653000      1.208000  
1 1 1 8  14 10 o 106.6000 1.109000  106.1000 1.270000  107.2000 1.819000  -1.077000      2.218000  
1 1 1 8  14 11 o 112.7000 1.166000  113.1000 1.349000  112.4000 1.902000  0.6532000      2.332000  
1 1 1 8  14 12 o 78.81000 0.8463000 78.53000 0.9741000 79.09000 1.384000  -0.5527000     1.693000  
1 1 1 8  14 13 f 172.5000 1.696000  174.2000 1.836000  170.8000 2.852000  3.408000       3.392000  
1 1 1 8  14 14 o 112.7000 1.126000  113.7000 1.214000  111.8000 1.896000  1.858000       2.251000  
1 1 1 8  14 15 o 68.78000 0.7355000 67.72000 0.7712000 69.85000 1.253000  -2.130000      1.471000  
1 1 1 8  14 16 o 36.04000 0.5493000 36.67000 0.5973000 35.41000 0.9219000 1.257000       1.099000  
1 1 1 8  14 17 o 29.76000 0.5982000 30.65000 0.7186000 28.87000 0.9566000 1.785000       1.196000  
1 1 1 8  14 18 o 117.2000 1.215000  116.7000 1.395000  117.7000 1.990000  -1.005000      2.431000  
1 1 1 8  14 19 o 66.56000 1.263000  66.56000 1.263000  ?        ?         ?              ?         
1 1 1 8  14 20 o 166.5000 1.790000  169.7000 2.315000  163.4000 2.732000  6.356000       3.581000  
1 1 1 8  14 21 o 93.38000 1.039000  92.53000 1.302000  94.24000 1.620000  -1.719000      2.078000  
1 1 1 8  14 22 o 78.17000 0.8820000 79.82000 1.146000  76.53000 1.341000  3.288000       1.764000  
1 1 1 8  14 23 o 72.83000 0.7563000 73.97000 1.086000  71.70000 1.053000  2.269000       1.513000  
1 1 1 8  14 24 o 42.60000 0.6315000 45.87000 0.9994000 39.32000 0.7724000 6.554000       1.263000  
1 1 1 8  14 25 o 127.0000 1.236000  127.4000 1.755000  126.7000 1.742000  0.7603000      2.473000  
1 1 1 8  14 26 o 115.9000 1.061000  116.9000 1.404000  115.0000 1.591000  1.873000       2.122000  
1 1 1 8  14 27 o 79.56000 0.7639000 79.86000 1.010000  79.25000 1.146000  0.6091000      1.528000  
1 1 1 8  14 28 o 104.2000 0.9669000 105.1000 1.280000  103.3000 1.449000  1.841000       1.934000  
1 1 1 8  14 29 o 89.92000 0.7852000 89.80000 1.116000  90.04000 1.104000  -0.2425000     1.570000  
1 1 1 8  14 30 o 13.56000 0.9346000 13.08000 1.533000  14.04000 1.070000  -0.9641000     1.869000  
1 1 1 8  14 31 o 64.95000 0.5978000 65.52000 0.8587000 64.38000 0.8319000 1.141000       1.196000  
1 1 1 8  14 32 o 36.77000 0.4713000 36.69000 0.7002000 36.86000 0.6310000 -0.1767000     0.9426000 
1 1 1 8  14 33 f 31.63000 0.4764000 31.16000 0.7107000 32.09000 0.6345000 -0.9259000     0.9527000 
1 1 1 8  14 34 o 60.73000 0.5733000 60.21000 0.8173000 61.25000 0.8044000 -1.035000      1.147000  
1 1 1 8  14 35 o 21.03000 0.5905000 21.50000 0.8924000 20.55000 0.7736000 0.9452000      1.181000  
1 1 1 8  14 36 o 8.108000 1.411000  7.158000 2.286000  9.058000 1.653000  -1.900000      2.821000  
1 1 1 8  14 37 o 17.98000 0.8211000 18.36000 1.369000  17.60000 0.9073000 0.7640000      1.642000  
1 1 1 8  14 38 o 30.01000 0.5309000 29.85000 0.8264000 30.16000 0.6667000 -0.3161000     1.062000  
1 1 1 8  14 39 o 44.82000 0.6522000 45.05000 1.035000  44.59000 0.7933000 0.4622000      1.304000  
1 1 1 8  14 40 o 29.51000 0.6841000 28.90000 1.111000  30.12000 0.7987000 -1.217000      1.368000  
1 1 1 8  14 41 o 39.73000 0.5326000 40.13000 0.8148000 39.33000 0.6862000 0.8023000      1.065000  
1 1 1 8  14 42 o 16.47000 0.8453000 16.57000 1.303000  16.37000 1.077000  0.2067000      1.691000  
1 1 1 8  14 43 o 41.02000 0.5460000 41.22000 0.8229000 40.83000 0.7179000 0.3934000      1.092000  
1 1 1 8  14 44 o 20.52000 0.7466000 20.94000 1.120000  20.10000 0.9873000 0.8354000      1.493000  
1 1 1 8  14 45 o 16.64000 0.9192000 16.39000 1.415000  16.89000 1.173000  -0.4971000     1.838000  
1 1 1 8  14 46 o 41.96000 0.5715000 41.92000 0.8598000 41.99000 0.7531000 -0.6987000E-01 1.143000  
1 1 1 8  14 47 o 16.06000 1.075000  15.79000 1.459000  16.34000 1.578000  -0.5477000     2.149000  
1 1 1 8  14 48 o 43.31000 0.8883000 43.59000 0.8761000 43.03000 1.546000  0.5610000      1.777000  
1 1 1 8  14 49 o 14.40000 1.949000  16.45000 2.315000  12.35000 3.137000  4.098000       3.898000  
1 1 1 8  14 50 f 15.81000 1.807000  14.65000 2.581000  16.97000 2.530000  -2.316000      3.614000  
1 1 1 8  15 0  o 94.37000 1.135000  94.37000 1.135000  94.37000 1.135000  0.000000       0.000000  
1 1 1 8  15 1  o 78.84000 0.7065000 78.81000 0.8650000 78.86000 1.117000  -0.4724000E-01 1.413000  
1 1 1 8  15 2  o 105.6000 0.9220000 105.8000 1.132000  105.3000 1.455000  0.5410000      1.844000  
1 1 1 8  15 3  o 170.3000 1.465000  170.5000 1.797000  170.0000 2.313000  0.5294000      2.929000  
1 1 1 8  15 4  o 156.0000 1.347000  155.0000 1.635000  157.1000 2.141000  -2.075000      2.694000  
1 1 1 8  15 5  o 55.94000 0.6090000 57.42000 0.8777000 54.46000 0.8445000 2.963000       1.218000  
1 1 1 8  15 6  o 181.6000 1.748000  183.5000 2.495000  179.8000 2.448000  3.741000       3.495000  
1 1 1 8  15 7  o 100.9000 1.105000  101.0000 1.398000  100.8000 1.711000  0.2346000      2.209000  
1 1 1 8  15 8  o 117.7000 1.281000  118.0000 1.987000  117.4000 1.617000  0.5735000      2.562000  
1 1 1 8  15 9  f 46.81000 0.5180000 46.90000 0.6768000 46.73000 0.7843000 0.1766000      1.036000  
1 1 1 8  15 10 o 155.4000 1.400000  156.4000 1.846000  154.4000 2.106000  2.041000       2.801000  
1 1 1 8  15 11 o 31.60000 0.8423000 31.60000 0.8423000 ?        ?         ?              ?         
1 1 1 8  15 12 o 17.65000 0.8527000 18.58000 0.9393000 16.72000 1.423000  1.864000       1.705000  
1 1 1 8  15 13 o 110.3000 1.103000  111.2000 1.189000  109.4000 1.857000  1.802000       2.205000  
1 1 1 8  15 14 o 33.05000 0.5645000 32.61000 0.6139000 33.48000 0.9475000 -0.8779000     1.129000  
1 1 1 8  15 15 o 45.67000 0.5841000 45.41000 0.6282000 45.93000 0.9850000 -0.5265000     1.168000  
1 1 1 8  15 16 o 112.6000 1.128000  113.2000 1.214000  111.9000 1.901000  1.230000       2.256000  
1 1 1 8  15 17 o 65.51000 1.224000  65.51000 1.224000  ?        ?         ?              ?         
1 1 1 8  15 18 o 54.32000 0.6907000 53.03000 0.8704000 55.62000 1.073000  -2.590000      1.381000  
1 1 1 8  15 19 o 61.61000 0.7052000 61.52000 0.8246000 61.70000 1.144000  -0.1819000     1.410000  
1 1 1 8  15 20 f 62.39000 0.7094000 62.78000 0.8316000 62.00000 1.150000  0.7853000      1.419000  
1 1 1 8  15 21 o 149.1000 1.963000  151.1000 1.791000  147.1000 3.493000  3.993000       3.925000  
1 1 1 8  15 22 o 60.65000 0.6952000 61.96000 0.8212000 59.34000 1.122000  2.615000       1.390000  
1 1 1 8  15 23 o 143.7000 1.295000  150.8000 1.786000  136.7000 1.876000  14.10000       2.590000  
1 1 1 8  15 24 o 127.8000 1.243000  127.6000 1.759000  128.0000 1.758000  -0.3803000     2.487000  
1 1 1 8  15 25 o 91.53000 0.8568000 92.02000 1.308000  91.04000 1.107000  0.9841000      1.714000  
1 1 1 8  15 26 o 30.37000 0.5700000 30.36000 0.9192000 30.39000 0.6744000 -0.3003000E-01 1.140000  
1 1 1 8  15 27 o 68.07000 0.8830000 69.62000 1.271000  66.52000 1.226000  3.101000       1.766000  
1 1 1 8  15 28 o 109.2000 1.007000  109.9000 1.330000  108.4000 1.512000  1.425000       2.014000  
1 1 1 8  15 29 o 46.86000 0.5856000 49.84000 0.8603000 43.89000 0.7949000 5.953000       1.171000  
1 1 1 8  15 30 o 39.31000 0.5178000 39.70000 0.7050000 38.92000 0.7586000 0.7801000      1.036000  
1 1 1 8  15 31 o 93.55000 0.8058000 92.72000 1.135000  94.37000 1.144000  -1.649000      1.612000  
1 1 1 8  15 32 o 79.17000 0.6974000 79.46000 0.9966000 78.87000 0.9759000 0.5905000      1.395000  
1 1 1 8  15 33 o 4.903000 1.418000  5.584000 2.167000  4.223000 1.830000  1.362000       2.836000  
1 1 1 8  15 34 o 54.76000 0.6235000 56.12000 0.9347000 53.39000 0.8256000 2.726000       1.247000  
1 1 1 8  15 35 o 19.42000 0.6651000 19.77000 1.040000  19.07000 0.8295000 0.6950000      1.330000  
1 1 1 8  15 36 o 8.651000 1.552000  8.969000 2.529000  8.332000 1.800000  0.6368000      3.104000  
1 1 1 8  15 37 o 42.01000 0.5223000 41.93000 0.8044000 42.08000 0.6665000 -0.1511000     1.045000  
1 1 1 8  15 38 o 12.98000 1.286000  11.36000 2.270000  14.61000 1.209000  -3.245000      2.572000  
1 1 1 8  15 39 f 7.219000 1.627000  7.303000 2.411000  7.134000 2.186000  0.1696000      3.254000  
1 1 1 8  15 40 o 16.08000 0.8071000 16.69000 1.233000  15.47000 1.041000  1.217000       1.614000  
1 1 1 8  15 41 o 24.94000 0.6062000 24.59000 0.9504000 25.28000 0.7529000 -0.6942000     1.212000  
1 1 1 8  15 42 o 10.85000 1.260000  10.81000 1.956000  10.89000 1.590000  -0.7955000E-01 2.521000  
1 1 1 8  15 43 f 9.500000 1.504000  8.906000 2.389000  10.10000 1.827000  -1.189000      3.007000  
1 1 1 8  15 44 o 28.63000 0.6169000 28.38000 0.9350000 28.87000 0.8050000 -0.4980000     1.234000  
1 1 1 8  15 45 o 4.582000 1.446000  5.599000 2.324000  3.566000 1.721000  2.033000       2.892000  
1 1 1 8  15 46 o 9.033000 1.734000  9.340000 2.341000  8.725000 2.557000  0.6149000      3.467000  
1 1 1 8  15 47 o 6.550000 1.965000  5.748000 2.445000  7.352000 3.076000  -1.604000      3.929000  
1 1 1 8  15 48 o 25.08000 1.212000  25.93000 1.604000  24.22000 1.817000  1.712000       2.424000  
1 1 1 8  15 49 o 15.79000 1.803000  15.05000 2.595000  16.52000 2.503000  -1.467000      3.605000  
1 1 1 8  16 0  o 38.33000 0.6140000 38.33000 0.6140000 38.33000 0.6140000 -0.000000      0.000000  
1 1 1 8  16 1  o 37.86000 0.4367000 37.49000 0.6164000 38.24000 0.6187000 -0.7504000     0.8733000 
1 1 1 8  16 2  o 173.5000 1.445000  173.3000 2.039000  173.7000 2.048000  -0.4540000     2.890000  
1 1 1 8  16 3  o 63.01000 0.6634000 62.00000 0.9261000 64.02000 0.9502000 -2.019000      1.327000  
1 1 1 8  16 4  o 130.3000 1.340000  130.0000 1.540000  130.6000 2.192000  -0.5349000     2.679000  
1 1 1 8  16 5  f 58.59000 0.7036000 57.05000 0.8741000 60.13000 1.103000  -3.076000      1.407000  
1 1 1 8  16 6  o 159.5000 1.437000  161.0000 1.901000  158.0000 2.156000  3.002000       2.874000  
1 1 1 8  16 7  o 26.61000 0.5399000 26.01000 0.7555000 27.20000 0.7715000 -1.196000      1.080000  
1 1 1 8  16 8  o 83.15000 0.8291000 82.91000 1.167000  83.39000 1.178000  -0.4805000     1.658000  
1 1 1 8  16 9  o 26.29000 0.5242000 26.72000 0.6836000 25.86000 0.7950000 0.8566000      1.048000  
1 1 1 8  16 10 o 64.30000 0.6326000 64.59000 0.8325000 64.02000 0.9529000 0.5757000      1.265000  
1 1 1 8  16 11 o 146.0000 1.577000  146.6000 2.002000  145.4000 2.438000  1.248000       3.154000  
1 1 1 8  16 12 o 57.57000 0.6789000 58.81000 0.7886000 56.33000 1.105000  2.477000       1.358000  
1 1 1 8  16 13 o 150.0000 1.484000  150.7000 1.595000  149.3000 2.504000  1.411000       2.969000  
1 1 1 8  16 14 o 137.9000 1.403000  143.6000 1.704000  132.3000 2.229000  11.24000       2.806000  
1 1 1 8  16 15 o 130.4000 1.295000  131.8000 1.402000  129.1000 2.177000  2.649000       2.590000  
1 1 1 8  16 16 o 129.0000 1.326000  130.6000 1.555000  127.5000 2.149000  3.140000       2.653000  
1 1 1 8  16 17 o 26.52000 0.6976000 26.08000 0.9210000 26.97000 1.048000  -0.8936000     1.395000  
1 1 1 8  16 18 f 67.77000 0.7356000 66.01000 0.7716000 69.52000 1.253000  -3.514000      1.471000  
1 1 1 8  16 19 o 109.0000 1.461000  108.8000 1.309000  109.2000 2.612000  -0.3644000     2.922000  
1 1 1 8  16 20 f 17.86000 1.031000  16.60000 1.390000  19.12000 1.523000  -2.523000      2.062000  
1 1 1 8  16 21 o 83.65000 0.8542000 86.31000 0.9530000 80.99000 1.418000  5.316000       1.708000  
1 1 1 8  16 22 o 145.3000 1.433000  147.7000 1.566000  142.9000 2.399000  4.855000       2.865000  
1 1 1 8  16 23 o 11.81000 1.196000  10.07000 1.759000  13.55000 1.620000  -3.485000      2.391000  
1 1 1 8  16 24 o 29.01000 0.5942000 29.92000 0.9210000 28.11000 0.7510000 1.817000       1.188000  
1 1 1 8  16 25 o 41.33000 0.5818000 41.64000 0.8834000 41.02000 0.7572000 0.6200000      1.164000  
1 1 1 8  16 26 o 3.838000 1.324000  4.970000 2.273000  2.706000 1.359000  2.264000       2.648000  
1 1 1 8  16 27 o 48.08000 0.5767000 48.18000 0.8529000 47.99000 0.7765000 0.1865000      1.153000  
1 1 1 8  16 28 o 16.91000 0.8296000 15.18000 1.375000  18.65000 0.9294000 -3.469000      1.659000  
1 1 1 8  16 29 o 49.33000 0.5790000 50.75000 0.8459000 47.92000 0.7910000 2.837000       1.158000  
1 1 1 8  16 30 o 32.70000 0.5106000 31.58000 0.7149000 33.82000 0.7291000 -2.247000      1.021000  
1 1 1 8  16 31 o 50.72000 0.5546000 50.97000 0.7465000 50.48000 0.8204000 0.4963000      1.109000  
1 1 1 8  16 32 o 53.59000 0.5747000 54.16000 0.7764000 53.01000 0.8475000 1.151000       1.149000  
1 1 1 8  16 33 o 58.04000 0.6041000 58.49000 0.8098000 57.59000 0.8966000 0.9021000      1.208000  
1 1 1 8  16 34 o 74.07000 0.6655000 74.25000 0.9580000 73.88000 0.9240000 0.3727000      1.331000  
1 1 1 8  16 35 o 50.80000 0.6421000 50.59000 1.066000  51.01000 0.7156000 -0.4217000     1.284000  
1 1 1 8  16 36 o 13.33000 0.9377000 14.62000 1.394000  12.04000 1.254000  2.583000       1.875000  
1 1 1 8  16 37 o 30.28000 0.6648000 29.41000 1.097000  31.16000 0.7514000 -1.753000      1.330000  
1 1 1 8  16 38 o 10.17000 1.315000  10.28000 2.073000  10.06000 1.620000  0.2198000      2.631000  
1 1 1 8  16 39 o 25.33000 0.5833000 25.30000 0.9153000 25.37000 0.7234000 -0.7567000E-01 1.167000  
1 1 1 8  16 40 f 24.62000 0.6045000 24.42000 0.9445000 24.83000 0.7548000 -0.4104000     1.209000  
1 1 1 8  16 41 o 34.46000 0.5489000 33.72000 0.8468000 35.20000 0.6988000 -1.474000      1.098000  
1 1 1 8  16 42 o 35.42000 0.5618000 35.63000 0.8606000 35.22000 0.7225000 0.4093000      1.124000  
1 1 1 8  16 43 o 24.05000 0.6768000 23.93000 1.039000  24.17000 0.8675000 -0.2420000     1.354000  
1 1 1 8  16 44 o 8.656000 1.574000  9.370000 2.314000  7.943000 2.133000  1.427000       3.147000  
1 1 1 8  16 45 o 7.374000 2.009000  6.065000 2.474000  8.684000 3.166000  -2.620000      4.018000  
1 1 1 8  16 46 o 25.32000 1.040000  26.03000 1.116000  24.60000 1.756000  1.430000       2.080000  
1 1 1 8  16 47 o 21.00000 1.224000  21.47000 1.288000  20.54000 2.083000  0.9338000      2.449000  
1 1 1 8  16 48 o 16.05000 1.833000  18.20000 2.094000  13.91000 3.008000  4.284000       3.666000  
1 1 1 8  17 0  o 108.9000 1.302000  108.9000 1.302000  108.9000 1.302000  0.000000       0.000000  
1 1 1 8  17 1  o 125.7000 1.140000  126.0000 1.725000  125.4000 1.490000  0.5611000      2.279000  
1 1 1 8  17 2  o 109.3000 1.135000  108.7000 1.298000  110.0000 1.861000  -1.295000      2.269000  
1 1 1 8  17 3  o 104.3000 0.8843000 104.3000 1.252000  104.3000 1.249000  -0.4060000E-01 1.769000  
1 1 1 8  17 4  o 70.07000 0.6212000 68.95000 0.8682000 71.19000 0.8886000 -2.232000      1.242000  
1 1 1 8  17 5  o 27.07000 0.5166000 28.05000 0.6537000 26.09000 0.8001000 1.953000       1.033000  
1 1 1 8  17 6  o 92.74000 0.8581000 92.71000 1.122000  92.78000 1.298000  -0.6287000E-01 1.716000  
1 1 1 8  17 7  o 83.67000 0.8373000 82.11000 1.161000  85.22000 1.207000  -3.112000      1.675000  
1 1 1 8  17 8  o 84.95000 0.8494000 85.69000 1.210000  84.21000 1.193000  1.482000       1.699000  
1 1 1 8  17 9  o 22.94000 0.7863000 24.90000 1.188000  20.99000 1.030000  3.910000       1.573000  
1 1 1 8  17 10 o 87.21000 0.8200000 87.07000 1.073000  87.35000 1.241000  -0.2814000     1.640000  
1 1 1 8  17 11 o 101.9000 1.230000  99.34000 1.695000  104.6000 1.784000  -5.218000      2.460000  
1 1 1 8  17 12 o 183.7000 1.870000  186.2000 2.195000  181.3000 3.028000  4.890000       3.740000  
1 1 1 8  17 13 o 77.51000 0.8183000 76.85000 0.8668000 78.17000 1.388000  -1.313000      1.637000  
1 1 1 8  17 14 o 109.2000 1.135000  109.9000 1.321000  108.5000 1.847000  1.454000       2.271000  
1 1 1 8  17 15 o 67.55000 0.7563000 68.31000 0.8869000 66.78000 1.225000  1.527000       1.513000  
1 1 1 8  17 16 o 105.2000 1.156000  105.3000 1.462000  105.0000 1.792000  0.3274000      2.313000  
1 1 1 8  17 17 o 130.3000 1.333000  133.6000 1.587000  127.1000 2.143000  6.497000       2.666000  
1 1 1 8  17 18 o 67.07000 0.9495000 67.56000 0.8795000 66.57000 1.683000  0.9941000      1.899000  
1 1 1 8  17 19 o 60.96000 0.6856000 62.39000 0.8318000 59.52000 1.090000  2.869000       1.371000  
1 1 1 8  17 20 o 144.7000 1.250000  145.6000 1.543000  143.8000 1.968000  1.770000       2.501000  
1 1 1 8  17 21 o 75.30000 0.7213000 77.20000 0.9778000 73.40000 1.061000  3.795000       1.443000  
1 1 1 8  17 22 o 19.21000 0.6754000 17.67000 0.9908000 20.75000 0.9182000 -3.086000      1.351000  
1 1 1 8  17 23 o 34.68000 0.5889000 33.40000 0.7079000 35.96000 0.9414000 -2.558000      1.178000  
1 1 1 8  17 24 o 20.35000 0.7364000 19.18000 1.185000  21.51000 0.8741000 -2.334000      1.473000  
1 1 1 8  17 25 o 60.07000 0.6102000 61.26000 0.8404000 58.89000 0.8851000 2.368000       1.220000  
1 1 1 8  17 26 f 14.93000 0.9252000 13.32000 1.611000  16.55000 0.9109000 -3.223000      1.850000  
1 1 1 8  17 27 o 61.81000 0.6558000 62.56000 0.9556000 61.07000 0.8984000 1.490000       1.312000  
1 1 1 8  17 28 o 43.75000 0.5412000 44.36000 0.8092000 43.14000 0.7188000 1.218000       1.082000  
1 1 1 8  17 29 o 43.57000 0.5372000 43.57000 0.7988000 43.57000 0.7186000 0.4616000E-02  1.074000  
1 1 1 8  17 30 o 10.91000 1.088000  10.82000 1.820000  11.00000 1.195000  -0.1783000     2.177000  
1 1 1 8  17 31 o 54.80000 0.5712000 54.73000 0.8816000 54.87000 0.7265000 -0.1360000     1.142000  
1 1 1 8  17 32 o 4.927000 1.431000  4.561000 1.994000  5.293000 2.053000  -0.7320000     2.862000  
1 1 1 8  17 33 o 30.32000 0.5625000 32.09000 0.8345000 28.54000 0.7545000 3.550000       1.125000  
1 1 1 8  17 34 o 32.45000 0.6380000 32.55000 1.032000  32.35000 0.7498000 0.2001000      1.276000  
1 1 1 8  17 35 o 6.150000 1.599000  5.942000 2.323000  6.358000 2.197000  -0.4158000     3.198000  
1 1 1 8  17 36 o 22.61000 0.7640000 23.37000 1.276000  21.84000 0.8397000 1.523000       1.528000  
1 1 1 8  17 37 o 21.92000 0.6471000 21.93000 1.027000  21.92000 0.7876000 0.1404000E-01  1.294000  
1 1 1 8  17 38 o 14.73000 0.8933000 14.55000 1.436000  14.92000 1.063000  -0.3747000     1.787000  
1 1 1 8  17 39 o 59.38000 0.7361000 60.43000 1.141000  58.32000 0.9298000 2.110000       1.472000  
1 1 1 8  17 40 o 54.96000 0.6464000 53.99000 0.9121000 55.93000 0.9163000 -1.938000      1.293000  
1 1 1 8  17 41 o 52.70000 0.6400000 52.24000 0.9058000 53.16000 0.9045000 -0.9194000     1.280000  
1 1 1 8  17 42 o 22.07000 0.8058000 22.05000 1.158000  22.09000 1.121000  -0.3639000E-01 1.612000  
1 1 1 8  17 43 o 29.68000 0.9031000 29.30000 0.9184000 30.07000 1.555000  -0.7667000     1.806000  
1 1 1 8  17 44 o 7.019000 1.971000  5.482000 2.370000  8.557000 3.150000  -3.075000      3.942000  
1 1 1 8  17 45 o 11.20000 1.966000  9.813000 2.549000  12.59000 2.995000  -2.775000      3.933000  
1 1 1 8  17 46 o 20.44000 1.227000  20.22000 1.337000  20.66000 2.057000  -0.4463000     2.453000  
1 1 1 8  17 47 f 11.85000 2.173000  11.91000 3.008000  11.80000 3.138000  0.1188000      4.347000  
1 1 1 8  18 0  o 68.07000 0.8739000 68.07000 0.8739000 68.07000 0.8739000 -0.000000      0.000000  
1 1 1 8  18 1  o 147.7000 1.517000  148.2000 2.484000  147.1000 1.740000  1.131000       3.033000  
1 1 1 8  18 2  o 147.9000 1.339000  147.7000 1.748000  148.2000 2.028000  -0.5699000     2.677000  
1 1 1 8  18 3  o 124.1000 1.046000  125.1000 1.489000  123.2000 1.470000  1.901000       2.092000  
1 1 1 8  18 4  o 44.84000 0.6416000 42.64000 0.9905000 47.03000 0.8158000 -4.397000      1.283000  
1 1 1 8  18 5  o 140.8000 1.180000  141.6000 1.679000  140.0000 1.659000  1.631000       2.360000  
1 1 1 8  18 6  o 48.26000 0.6203000 46.29000 1.010000  50.22000 0.7198000 -3.929000      1.241000  
1 1 1 8  18 7  o 157.3000 1.519000  157.2000 2.145000  157.4000 2.150000  -0.1354000     3.037000  
1 1 1 8  18 8  o 56.97000 0.5926000 56.85000 0.7774000 57.09000 0.8947000 -0.2387000     1.185000  
1 1 1 8  18 9  o 55.60000 0.6191000 56.23000 0.8832000 54.97000 0.8679000 1.255000       1.238000  
1 1 1 8  18 10 o 111.9000 1.095000  113.6000 1.571000  110.2000 1.525000  3.343000       2.190000  
1 1 1 8  18 11 f 116.7000 1.066000  116.4000 1.392000  116.9000 1.613000  -0.4821000     2.131000  
1 1 1 8  18 12 o 120.4000 1.311000  121.8000 1.678000  119.0000 2.015000  2.737000       2.622000  
1 1 1 8  18 13 o 65.46000 0.7351000 66.48000 0.8577000 64.44000 1.194000  2.044000       1.470000  
1 1 1 8  18 14 o 47.16000 0.6492000 47.19000 0.8208000 47.13000 1.006000  0.6207000E-01  1.298000  
1 1 1 8  18 15 o 48.77000 0.6506000 49.16000 0.8233000 48.38000 1.008000  0.7875000      1.301000  
1 1 1 8  18 16 o 33.41000 0.5868000 34.74000 0.6442000 32.07000 0.9811000 2.670000       1.174000  
1 1 1 8  18 17 o 53.32000 0.6719000 53.95000 0.8909000 52.70000 1.006000  1.251000       1.344000  
1 1 1 8  18 18 o 35.99000 0.5554000 36.23000 0.7065000 35.75000 0.8571000 0.4833000      1.111000  
1 1 1 8  18 19 o 18.77000 0.7627000 19.74000 0.8553000 17.80000 1.263000  1.942000       1.525000  
1 1 1 8  18 20 o 70.16000 0.7490000 70.64000 0.8137000 69.67000 1.258000  0.9727000      1.498000  
1 1 1 8  18 21 o 33.00000 0.6179000 33.05000 0.7508000 32.95000 0.9815000 0.9506000E-01  1.236000  
1 1 1 8  18 22 o 29.22000 0.6281000 29.27000 0.7267000 29.17000 1.025000  0.9685000E-01  1.256000  
1 1 1 8  18 23 o 62.64000 0.6009000 63.96000 0.7655000 61.32000 0.9265000 2.632000       1.202000  
1 1 1 8  18 24 o 80.50000 0.7070000 80.69000 1.015000  80.31000 0.9843000 0.3828000      1.414000  
1 1 1 8  18 25 o 35.96000 0.5136000 38.02000 0.8477000 33.89000 0.5802000 4.129000       1.027000  
1 1 1 8  18 26 o 47.55000 0.4938000 48.09000 0.7410000 47.01000 0.6527000 1.079000       0.9875000 
1 1 1 8  18 27 o 96.30000 0.8253000 97.11000 1.185000  95.50000 1.149000  1.612000       1.651000  
1 1 1 8  18 28 o 38.53000 0.4932000 38.49000 0.7067000 38.57000 0.6883000 -0.8591000E-01 0.9865000 
1 1 1 8  18 29 o 62.54000 0.6628000 63.03000 0.9613000 62.06000 0.9128000 0.9733000      1.326000  
1 1 1 8  18 30 o 53.99000 0.6031000 53.13000 0.8707000 54.85000 0.8347000 -1.718000      1.206000  
1 1 1 8  18 31 o 18.94000 0.6856000 19.69000 1.083000  18.20000 0.8408000 1.494000       1.371000  
1 1 1 8  18 32 o 64.85000 0.6873000 64.68000 0.9936000 65.01000 0.9498000 -0.3276000     1.375000  
1 1 1 8  18 33 o 6.219000 1.735000  8.169000 2.934000  4.269000 1.855000  3.900000       3.471000  
1 1 1 8  18 34 o 47.07000 0.5087000 46.82000 0.7615000 47.32000 0.6746000 -0.4992000     1.017000  
1 1 1 8  18 35 o 49.17000 0.7339000 48.17000 1.087000  50.18000 0.9858000 -2.013000      1.468000  
1 1 1 8  18 36 o 32.60000 0.5741000 32.32000 0.8532000 32.88000 0.7682000 -0.5609000     1.148000  
1 1 1 8  18 37 f 49.73000 0.6007000 48.74000 0.8572000 50.72000 0.8417000 -1.974000      1.201000  
1 1 1 8  18 38 o 27.15000 0.6743000 29.23000 1.003000  25.08000 0.9012000 4.150000       1.349000  
1 1 1 8  18 39 o 39.13000 0.6376000 39.15000 0.9709000 39.11000 0.8269000 0.3825000E-01  1.275000  
1 1 1 8  18 40 o 25.39000 0.7019000 24.93000 1.030000  25.86000 0.9534000 -0.9296000     1.404000  
1 1 1 8  18 41 o 20.69000 1.161000  21.10000 1.158000  20.29000 2.014000  0.8154000      2.323000  
1 1 1 8  18 42 o 13.47000 1.731000  13.93000 1.821000  13.02000 2.945000  0.9100000      3.462000  
1 1 1 8  18 43 f 18.45000 1.226000  17.74000 1.417000  19.15000 2.001000  -1.407000      2.452000  
1 1 1 8  18 44 o 16.36000 1.445000  16.60000 1.529000  16.12000 2.453000  0.4849000      2.890000  
1 1 1 8  18 45 o 41.30000 1.030000  41.30000 1.395000  41.30000 1.515000  0.2373000E-02  2.060000  
1 1 1 8  18 46 o 22.95000 1.297000  24.16000 1.673000  21.73000 1.982000  2.425000       2.593000  
1 1 1 8  19 0  o 3.162000 2.048000  3.162000 2.048000  3.162000 2.048000  0.000000       0.000000  
1 1 1 8  19 1  o 67.17000 0.6058000 67.47000 0.8585000 66.88000 0.8550000 0.5885000      1.212000  
1 1 1 8  19 2  o 105.0000 0.8904000 104.8000 1.258000  105.2000 1.261000  -0.3021000     1.781000  
1 1 1 8  19 3  o 13.46000 0.9834000 12.09000 1.646000  14.82000 1.076000  -2.734000      1.967000  
1 1 1 8  19 4  o 206.3000 2.107000  206.1000 3.440000  206.6000 2.434000  -0.4869000     4.213000  
1 1 1 8  19 5  o 144.8000 1.309000  144.2000 1.707000  145.4000 1.986000  -1.218000      2.619000  
1 1 1 8  19 6  o 182.3000 1.520000  181.7000 2.140000  182.8000 2.158000  -1.087000      3.039000  
1 1 1 8  19 7  o 104.5000 0.9581000 103.4000 1.441000  105.5000 1.263000  -2.016000      1.916000  
1 1 1 8  19 8  o 125.2000 1.137000  124.8000 1.716000  125.6000 1.492000  -0.7882000     2.274000  
1 1 1 8  19 9  o 87.58000 0.8737000 87.31000 1.233000  87.85000 1.238000  -0.5467000     1.747000  
1 1 1 8  19 10 o 101.5000 0.9989000 100.2000 1.396000  102.8000 1.429000  -2.595000      1.998000  
1 1 1 8  19 11 o 33.43000 0.5619000 33.71000 0.8147000 33.14000 0.7740000 0.5670000      1.124000  
1 1 1 8  19 12 o 97.67000 1.030000  96.62000 1.170000  98.72000 1.694000  -2.094000      2.059000  
1 1 1 8  19 13 o 61.22000 0.8041000 62.71000 1.139000  59.73000 1.135000  2.985000       1.608000  
1 1 1 8  19 14 o 27.78000 0.7264000 30.26000 0.9362000 25.29000 1.111000  4.966000       1.453000  
1 1 1 8  19 15 o 112.3000 1.126000  113.2000 1.213000  111.4000 1.896000  1.738000       2.251000  
1 1 1 8  19 16 o 83.37000 1.143000  84.24000 1.043000  82.49000 2.033000  1.750000       2.285000  
1 1 1 8  19 17 o 123.3000 1.230000  123.1000 1.316000  123.4000 2.078000  -0.3491000     2.460000  
1 1 1 8  19 18 o 60.76000 0.7025000 61.18000 0.8334000 60.34000 1.131000  0.8397000      1.405000  
1 1 1 8  19 19 o 39.24000 0.5849000 39.29000 0.6648000 39.19000 0.9625000 0.9851000E-01  1.170000  
1 1 1 8  19 20 o 25.39000 0.6920000 24.98000 0.9219000 25.81000 1.032000  -0.8303000     1.384000  
1 1 1 8  19 21 o 90.63000 0.9203000 92.85000 1.018000  88.41000 1.533000  4.440000       1.841000  
1 1 1 8  19 22 o 41.65000 0.5618000 40.52000 0.6265000 42.77000 0.9327000 -2.252000      1.124000  
1 1 1 8  19 23 o 54.26000 0.5636000 56.38000 0.7856000 52.14000 0.8082000 4.235000       1.127000  
1 1 1 8  19 24 o 61.51000 0.6642000 60.82000 0.9617000 62.20000 0.9164000 -1.385000      1.328000  
1 1 1 8  19 25 o 42.69000 0.5431000 43.65000 0.8123000 41.72000 0.7212000 1.932000       1.086000  
1 1 1 8  19 26 o 64.22000 0.6354000 64.01000 0.8512000 64.43000 0.9437000 -0.4156000     1.271000  
1 1 1 8  19 27 o 14.80000 0.7979000 15.06000 1.240000  14.53000 1.005000  0.5302000      1.596000  
1 1 1 8  19 28 o 26.95000 0.5062000 25.80000 0.8231000 28.10000 0.5894000 -2.292000      1.012000  
1 1 1 8  19 29 o 36.28000 0.4670000 36.54000 0.7247000 36.02000 0.5892000 0.5178000      0.9340000 
1 1 1 8  19 30 o 51.19000 0.5203000 51.52000 0.7765000 50.86000 0.6926000 0.6548000      1.041000  
1 1 1 8  19 31 o 62.10000 0.6245000 61.99000 0.9633000 62.20000 0.7950000 -0.2095000     1.249000  
1 1 1 8  19 32 o 65.14000 0.7491000 64.93000 1.247000  65.35000 0.8301000 -0.4189000     1.498000  
1 1 1 8  19 33 o 68.14000 0.7151000 68.06000 1.031000  68.21000 0.9907000 -0.1456000     1.430000  
1 1 1 8  19 34 o 53.68000 0.7535000 53.93000 1.144000  53.42000 0.9813000 0.5114000      1.507000  
1 1 1 8  19 35 o 16.20000 0.9366000 15.96000 1.568000  16.45000 1.025000  -0.4952000     1.873000  
1 1 1 8  19 36 o 30.77000 0.6091000 30.85000 0.9796000 30.69000 0.7240000 0.1558000      1.218000  
1 1 1 8  19 37 o 28.89000 0.5830000 28.71000 0.9020000 29.07000 0.7388000 -0.3664000     1.166000  
1 1 1 8  19 38 o 23.19000 0.7924000 24.47000 1.136000  21.90000 1.105000  2.567000       1.585000  
1 1 1 8  19 39 o 24.14000 1.009000  24.14000 1.058000  24.13000 1.718000  0.8492000E-02  2.018000  
1 1 1 8  19 40 o 14.57000 1.567000  14.55000 1.759000  14.58000 2.593000  -0.2840000E-01 3.133000  
1 1 1 8  19 41 o 5.897000 1.808000  5.773000 2.405000  6.020000 2.701000  -0.2468000     3.617000  
1 1 1 8  19 42 o 19.65000 1.159000  17.88000 1.431000  21.43000 1.824000  -3.549000      2.318000  
1 1 1 8  19 43 o 37.16000 0.8927000 38.80000 0.9886000 35.52000 1.487000  3.273000       1.785000  
1 1 1 8  19 44 o 12.80000 2.095000  11.63000 3.021000  13.97000 2.905000  -2.340000      4.191000  
1 1 1 8  19 45 o 18.10000 1.571000  17.17000 2.235000  19.04000 2.209000  -1.871000      3.142000  
1 1 1 8  20 0  o 100.8000 1.215000  100.8000 1.215000  100.8000 1.215000  -0.000000      0.000000  
1 1 1 8  20 1  o 93.65000 0.8008000 93.90000 1.135000  93.40000 1.130000  0.4977000      1.602000  
1 1 1 8  20 2  o 57.41000 0.6292000 57.08000 0.8852000 57.74000 0.8946000 -0.6687000     1.258000  
1 1 1 8  20 3  o 92.22000 0.7895000 91.96000 1.113000  92.49000 1.120000  -0.5331000     1.579000  
1 1 1 8  20 4  o 97.54000 0.8318000 98.00000 1.181000  97.08000 1.171000  0.9217000      1.664000  
1 1 1 8  20 5  o 60.67000 0.5634000 61.23000 0.8063000 60.12000 0.7871000 1.111000       1.127000  
1 1 1 8  20 6  o 159.2000 1.330000  159.2000 1.881000  159.2000 1.880000  -0.1537000E-01 2.660000  
1 1 1 8  20 7  o 133.3000 1.375000  134.2000 2.255000  132.5000 1.573000  1.662000       2.749000  
1 1 1 8  20 8  o 116.1000 1.134000  117.1000 1.621000  115.1000 1.585000  1.985000       2.267000  
1 1 1 8  20 9  o 146.6000 1.327000  147.6000 2.018000  145.7000 1.723000  1.927000       2.653000  
1 1 1 8  20 10 o 28.46000 0.6416000 29.75000 1.083000  27.17000 0.6882000 2.581000       1.283000  
1 1 1 8  20 11 o 134.0000 1.301000  133.8000 1.841000  134.1000 1.840000  -0.3620000     2.603000  
1 1 1 8  20 12 f 126.0000 1.375000  128.6000 2.161000  123.5000 1.700000  5.027000       2.749000  
1 1 1 8  20 13 o 83.09000 0.9386000 84.89000 1.212000  81.30000 1.434000  3.586000       1.877000  
1 1 1 8  20 14 o 90.09000 1.008000  91.24000 1.294000  88.94000 1.547000  2.302000       2.016000  
1 1 1 8  20 15 o 39.28000 0.7849000 41.75000 0.7287000 36.81000 1.391000  4.939000       1.570000  
1 1 1 8  20 16 o 61.20000 0.6756000 61.06000 0.7431000 61.34000 1.129000  -0.2759000     1.351000  
1 1 1 8  20 17 o 30.45000 0.5218000 30.96000 0.6770000 29.95000 0.7942000 1.012000       1.044000  
1 1 1 8  20 18 o 58.94000 0.6574000 60.12000 0.7286000 57.77000 1.094000  2.349000       1.315000  
1 1 1 8  20 19 o 35.80000 0.5684000 35.47000 0.7085000 36.13000 0.8891000 -0.6574000     1.137000  
1 1 1 8  20 20 o 24.29000 0.5874000 24.47000 0.7094000 24.10000 0.9365000 0.3721000      1.175000  
1 1 1 8  20 21 o 58.34000 0.6451000 58.53000 0.7065000 58.15000 1.080000  0.3822000      1.290000  
1 1 1 8  20 22 o 33.91000 0.5251000 33.88000 0.6148000 33.95000 0.8514000 -0.7725000E-01 1.050000  
1 1 1 8  20 23 o 48.81000 0.5768000 48.70000 0.8580000 48.92000 0.7712000 -0.2225000     1.154000  
1 1 1 8  20 24 o 12.30000 0.9465000 11.70000 1.562000  12.90000 1.070000  -1.205000      1.893000  
1 1 1 8  20 25 o 43.56000 0.5029000 44.34000 0.7109000 42.79000 0.7117000 1.547000       1.006000  
1 1 1 8  20 26 o 101.5000 0.9354000 101.9000 1.237000  101.2000 1.404000  0.6290000      1.871000  
1 1 1 8  20 27 o 44.38000 0.5171000 44.22000 0.7264000 44.55000 0.7360000 -0.3287000     1.034000  
1 1 1 8  20 28 o 54.78000 0.5729000 54.65000 0.7848000 54.92000 0.8349000 -0.2706000     1.146000  
1 1 1 8  20 29 o 37.02000 0.5072000 37.37000 0.7371000 36.67000 0.6969000 0.6944000      1.014000  
1 1 1 8  20 30 o 38.94000 0.5473000 38.77000 0.8384000 39.11000 0.7037000 -0.3382000     1.095000  
1 1 1 8  20 31 o 32.14000 0.6469000 31.30000 1.094000  32.99000 0.6901000 -1.695000      1.294000  
1 1 1 8  20 32 o 60.43000 0.6167000 60.41000 0.8380000 60.45000 0.9050000 -0.4044000E-01 1.233000  
1 1 1 8  20 33 o 35.19000 0.5652000 35.53000 0.9199000 34.85000 0.6570000 0.6770000      1.130000  
1 1 1 8  20 34 o 29.79000 0.5110000 29.60000 0.8175000 29.98000 0.6133000 -0.3858000     1.022000  
1 1 1 8  20 35 o 36.89000 0.5336000 37.40000 0.8631000 36.39000 0.6277000 1.019000       1.067000  
1 1 1 8  20 36 o 23.51000 0.7354000 24.03000 1.038000  22.98000 1.042000  1.049000       1.471000  
1 1 1 8  20 37 o 42.64000 0.8796000 44.31000 1.005000  40.97000 1.443000  3.342000       1.759000  
1 1 1 8  20 38 o 44.78000 0.8967000 45.74000 1.019000  43.81000 1.475000  1.933000       1.793000  
1 1 1 8  20 39 o 15.07000 1.524000  12.33000 2.138000  17.82000 2.171000  -5.498000      3.048000  
1 1 1 8  20 40 o 35.14000 0.8869000 36.02000 0.9748000 34.26000 1.482000  1.762000       1.774000  
1 1 1 8  20 41 o 27.25000 0.9711000 27.99000 1.067000  26.50000 1.623000  1.490000       1.942000  
1 1 1 8  20 42 o 11.27000 1.894000  11.75000 2.162000  10.79000 3.112000  0.9631000      3.789000  
1 1 1 8  20 43 o 9.184000 2.149000  11.12000 3.075000  7.245000 3.004000  3.877000       4.299000  
1 1 1 8  20 44 o 12.93000 2.038000  11.71000 2.983000  14.16000 2.779000  -2.456000      4.077000  
1 1 1 8  21 0  o 46.92000 0.6849000 46.92000 0.6849000 46.92000 0.6849000 0.000000       0.000000  
1 1 1 8  21 1  o 93.84000 0.8029000 93.75000 1.135000  93.93000 1.136000  -0.1790000     1.606000  
1 1 1 8  21 2  o 56.06000 0.5308000 55.62000 0.7481000 56.50000 0.7532000 -0.8733000     1.062000  
1 1 1 8  21 3  o 103.0000 0.9500000 101.6000 1.224000  104.5000 1.453000  -2.939000      1.900000  
1 1 1 8  21 4  o 95.01000 0.8126000 96.05000 1.160000  93.97000 1.138000  2.080000       1.625000  
1 1 1 8  21 5  o 24.52000 0.5069000 24.56000 0.7299000 24.47000 0.7037000 0.9444000E-01  1.014000  
1 1 1 8  21 6  o 25.31000 0.4998000 25.51000 0.7212000 25.11000 0.6921000 0.4043000      0.9996000 
1 1 1 8  21 7  o 53.40000 0.5193000 53.25000 0.7384000 53.56000 0.7304000 -0.3102000     1.039000  
1 1 1 8  21 8  o 34.13000 0.4653000 34.35000 0.6735000 33.92000 0.6422000 0.4336000      0.9306000 
1 1 1 8  21 9  o 124.9000 1.137000  125.0000 1.722000  124.7000 1.484000  0.2777000      2.274000  
1 1 1 8  21 10 o 42.07000 0.7725000 42.12000 1.394000  42.02000 0.6652000 0.9229000E-01  1.545000  
1 1 1 8  21 11 o 69.64000 1.076000  71.04000 1.777000  68.23000 1.214000  2.805000       2.152000  
1 1 1 8  21 12 o 59.27000 0.6637000 60.01000 0.9484000 58.53000 0.9287000 1.486000       1.327000  
1 1 1 8  21 13 o 76.09000 0.8825000 77.24000 1.132000  74.94000 1.354000  2.301000       1.765000  
1 1 1 8  21 14 o 48.50000 0.8464000 48.29000 0.8703000 48.71000 1.452000  -0.4221000     1.693000  
1 1 1 8  21 15 o 35.04000 0.7575000 35.76000 0.6764000 34.32000 1.356000  1.436000       1.515000  
1 1 1 8  21 16 o 35.72000 0.4921000 37.64000 0.6612000 33.79000 0.7291000 3.848000       0.9843000 
1 1 1 8  21 17 o 45.09000 0.6129000 44.34000 0.7831000 45.85000 0.9430000 -1.516000      1.226000  
1 1 1 8  21 18 o 34.62000 0.5185000 36.14000 0.5825000 33.10000 0.8578000 3.041000       1.037000  
1 1 1 8  21 19 o 32.15000 0.5464000 32.12000 0.6793000 32.18000 0.8561000 -0.6498000E-01 1.093000  
1 1 1 8  21 20 o 26.73000 0.5449000 26.95000 0.6340000 26.50000 0.8864000 0.4464000      1.090000  
1 1 1 8  21 21 o 32.19000 0.5284000 31.72000 0.6130000 32.65000 0.8608000 -0.9363000     1.057000  
1 1 1 8  21 22 o 65.84000 0.7026000 66.07000 0.7633000 65.61000 1.180000  0.4586000      1.405000  
1 1 1 8  21 23 o 85.27000 0.7963000 85.75000 1.060000  84.80000 1.189000  0.9501000      1.593000  
1 1 1 8  21 24 o 33.70000 0.4615000 33.26000 0.7251000 34.14000 0.5709000 -0.8761000     0.9229000 
1 1 1 8  21 25 o 55.90000 0.5348000 56.44000 0.7920000 55.37000 0.7189000 1.069000       1.070000  
1 1 1 8  21 26 o 55.90000 0.5825000 56.28000 0.9186000 55.51000 0.7166000 0.7759000      1.165000  
1 1 1 8  21 27 o 53.74000 0.5253000 53.90000 0.7798000 53.59000 0.7041000 0.3150000      1.051000  
1 1 1 8  21 28 o 11.85000 0.9319000 12.50000 1.557000  11.20000 1.024000  1.296000       1.864000  
1 1 1 8  21 29 o 43.85000 0.6002000 43.60000 1.026000  44.11000 0.6230000 -0.5146000     1.200000  
1 1 1 8  21 30 o 70.77000 0.8264000 70.99000 1.302000  70.55000 1.018000  0.4404000      1.653000  
1 1 1 8  21 31 o 58.70000 0.6548000 59.39000 0.9779000 58.02000 0.8712000 1.364000       1.310000  
1 1 1 8  21 32 o 45.78000 0.6317000 44.98000 0.9047000 46.58000 0.8820000 -1.603000      1.263000  
1 1 1 8  21 33 o 17.28000 0.7508000 17.64000 1.195000  16.92000 0.9092000 0.7218000      1.502000  
1 1 1 8  21 34 o 43.01000 0.5308000 43.36000 0.7646000 42.67000 0.7363000 0.6934000      1.062000  
1 1 1 8  21 35 o 21.94000 1.108000  24.31000 0.9475000 19.58000 2.004000  4.722000       2.217000  
1 1 1 8  21 36 o 4.638000 1.564000  4.552000 2.111000  4.723000 2.309000  -0.1717000     3.128000  
1 1 1 8  21 37 o 31.46000 0.8950000 30.48000 0.9436000 32.43000 1.521000  -1.954000      1.790000  
1 1 1 8  21 38 o 20.32000 1.176000  20.70000 1.331000  19.93000 1.938000  0.7717000      2.351000  
1 1 1 8  21 39 o 32.62000 0.8891000 32.93000 1.010000  32.31000 1.463000  0.6139000      1.778000  
1 1 1 8  21 40 o 32.58000 0.8831000 32.71000 1.001000  32.46000 1.455000  0.2516000      1.766000  
1 1 1 8  21 41 o 17.52000 1.356000  17.95000 1.450000  17.09000 2.290000  0.8553000      2.711000  
1 1 1 8  21 42 o 9.469000 2.225000  10.37000 3.112000  8.569000 3.181000  1.800000       4.450000  
1 1 1 8  21 43 o 25.00000 1.176000  24.05000 1.637000  25.96000 1.688000  -1.906000      2.352000  
1 1 1 8  22 0  o 16.63000 1.245000  16.63000 1.245000  16.63000 1.245000  0.000000       0.000000  
1 1 1 8  22 1  o 32.32000 0.4681000 32.04000 0.6644000 32.61000 0.6596000 -0.5752000     0.9362000 
1 1 1 8  22 2  o 93.14000 0.8004000 93.56000 1.136000  92.72000 1.128000  0.8407000      1.601000  
1 1 1 8  22 3  o 80.36000 1.008000  80.35000 1.424000  80.36000 1.428000  -0.1606000E-01 2.017000  
1 1 1 8  22 4  o 32.77000 0.4794000 33.24000 0.6858000 32.30000 0.6700000 0.9428000      0.9588000 
1 1 1 8  22 5  o 63.21000 0.5886000 62.87000 0.8339000 63.54000 0.8309000 -0.6659000     1.177000  
1 1 1 8  22 6  o 50.13000 0.6039000 48.40000 0.8389000 51.86000 0.8689000 -3.460000      1.208000  
1 1 1 8  22 7  o 117.8000 0.9970000 117.7000 1.410000  117.9000 1.410000  -0.2400000     1.994000  
1 1 1 8  22 8  o 75.77000 0.6744000 76.46000 0.9636000 75.08000 0.9438000 1.380000       1.349000  
1 1 1 8  22 9  o 29.83000 0.6236000 30.96000 0.9668000 28.69000 0.7879000 2.266000       1.247000  
1 1 1 8  22 10 f 32.21000 0.7105000 33.46000 1.255000  30.96000 0.6671000 2.498000       1.421000  
1 1 1 8  22 11 o 65.49000 0.7409000 67.22000 1.231000  63.76000 0.8256000 3.463000       1.482000  
1 1 1 8  22 12 o 88.47000 0.9930000 87.73000 1.535000  89.22000 1.261000  -1.482000      1.986000  
1 1 1 8  22 13 o 26.25000 0.8765000 26.54000 0.9741000 25.97000 1.458000  0.5686000      1.753000  
1 1 1 8  22 14 o 26.10000 0.7692000 25.63000 0.7041000 26.57000 1.368000  -0.9439000     1.538000  
1 1 1 8  22 15 o 44.03000 0.7368000 44.75000 0.6717000 43.31000 1.312000  1.432000       1.474000  
1 1 1 8  22 16 o 34.13000 0.4411000 34.43000 0.6324000 33.83000 0.6151000 0.5949000      0.8822000 
1 1 1 8  22 17 o 39.75000 0.4871000 40.52000 0.6546000 38.98000 0.7214000 1.543000       0.9742000 
1 1 1 8  22 18 o 55.06000 0.5648000 54.33000 0.7385000 55.79000 0.8549000 -1.461000      1.130000  
1 1 1 8  22 19 o 49.89000 0.6025000 50.65000 0.7079000 49.12000 0.9752000 1.534000       1.205000  
1 1 1 8  22 20 f 52.71000 0.6623000 52.20000 0.8428000 53.22000 1.022000  -1.022000      1.325000  
1 1 1 8  22 21 o 62.73000 0.7016000 62.41000 0.8107000 63.06000 1.145000  -0.6438000     1.403000  
1 1 1 8  22 22 o 51.40000 0.5872000 50.75000 0.8508000 52.05000 0.8096000 -1.297000      1.174000  
1 1 1 8  22 23 o 77.26000 0.6790000 78.37000 0.9857000 76.15000 0.9343000 2.225000       1.358000  
1 1 1 8  22 24 o 34.19000 0.5179000 34.65000 0.8699000 33.73000 0.5621000 0.9251000      1.036000  
1 1 1 8  22 25 o 77.63000 0.6843000 78.22000 0.9890000 77.04000 0.9459000 1.182000       1.369000  
1 1 1 8  22 26 o 34.67000 0.4611000 34.42000 0.7316000 34.92000 0.5614000 -0.5058000     0.9222000 
1 1 1 8  22 27 o 16.52000 0.6956000 15.92000 1.216000  17.13000 0.6750000 -1.210000      1.391000  
1 1 1 8  22 28 o 28.37000 0.6052000 28.85000 1.083000  27.88000 0.5398000 0.9716000      1.210000  
1 1 1 8  22 29 o 27.37000 0.5538000 28.71000 0.9619000 26.03000 0.5494000 2.675000       1.108000  
1 1 1 8  22 30 o 15.18000 1.123000  16.83000 2.067000  13.52000 0.8786000 3.318000       2.246000  
1 1 1 8  22 31 o 18.62000 0.8027000 18.04000 1.438000  19.21000 0.7133000 -1.175000      1.605000  
1 1 1 8  22 32 o 8.868000 1.291000  8.607000 2.242000  9.129000 1.279000  -0.5216000     2.581000  
1 1 1 8  22 33 o 10.45000 1.507000  9.807000 2.295000  11.08000 1.953000  -1.276000      3.013000  
1 1 1 8  22 34 o 20.29000 0.7978000 21.02000 1.172000  19.55000 1.083000  1.475000       1.596000  
1 1 1 8  22 35 o 51.51000 0.8975000 51.80000 0.9100000 51.22000 1.547000  0.5860000      1.795000  
1 1 1 8  22 36 o 10.25000 1.987000  9.972000 2.361000  10.54000 3.196000  -0.5645000     3.973000  
1 1 1 8  22 37 o 37.03000 0.8536000 37.72000 0.8712000 36.35000 1.468000  1.374000       1.707000  
1 1 1 8  22 38 o 6.234000 1.883000  5.352000 2.307000  7.116000 2.976000  -1.764000      3.765000  
1 1 1 8  22 39 o 21.79000 1.109000  23.12000 1.102000  20.47000 1.925000  2.648000       2.218000  
1 1 1 8  22 40 o 27.46000 0.9348000 27.82000 1.006000  27.09000 1.576000  0.7344000      1.870000  
1 1 1 8  22 41 o 11.54000 2.149000  12.67000 2.875000  10.41000 3.195000  2.258000       4.298000  
1 1 1 8  22 42 o 7.383000 2.117000  6.838000 2.893000  7.929000 3.091000  -1.092000      4.233000  
1 1 1 8  23 0  o 45.22000 0.6847000 45.22000 0.6847000 45.22000 0.6847000 0.000000       0.000000  
1 1 1 8  23 1  o 147.4000 1.238000  147.2000 1.748000  147.6000 1.753000  -0.4000000     2.475000  
1 1 1 8  23 2  f 71.36000 0.6382000 70.78000 0.8981000 71.94000 0.9069000 -1.162000      1.276000  
1 1 1 8  23 3  o 38.35000 0.5134000 36.68000 0.7912000 40.03000 0.6546000 -3.342000      1.027000  
1 1 1 8  23 4  o 33.50000 0.5026000 34.15000 0.7245000 32.85000 0.6969000 1.294000       1.005000  
1 1 1 8  23 5  o 26.61000 0.4740000 27.47000 0.6804000 25.75000 0.6602000 1.722000       0.9481000 
1 1 1 8  23 6  o 45.04000 0.4770000 44.85000 0.6819000 45.24000 0.6672000 -0.3959000     0.9540000 
1 1 1 8  23 7  f 96.58000 0.8277000 96.50000 1.170000  96.66000 1.171000  -0.1625000     1.655000  
1 1 1 8  23 8  o 83.24000 0.8326000 84.61000 1.197000  81.88000 1.158000  2.724000       1.665000  
1 1 1 8  23 9  o 116.6000 1.207000  116.7000 1.973000  116.5000 1.390000  0.2350000      2.414000  
1 1 1 8  23 10 o 18.84000 0.7189000 21.18000 1.128000  16.50000 0.8909000 4.677000       1.438000  
1 1 1 8  23 11 o 73.48000 0.8012000 73.33000 1.315000  73.64000 0.9162000 -0.3043000     1.602000  
1 1 1 8  23 12 o 20.17000 0.7392000 20.82000 1.213000  19.51000 0.8447000 1.303000       1.478000  
1 1 1 8  23 13 o 58.33000 0.6729000 58.56000 0.7733000 58.09000 1.102000  0.4673000      1.346000  
1 1 1 8  23 14 o 42.64000 0.5740000 42.22000 0.6534000 43.05000 0.9439000 -0.8320000     1.148000  
1 1 1 8  23 15 o 40.26000 0.6004000 40.52000 0.7651000 39.99000 0.9254000 0.5297000      1.201000  
1 1 1 8  23 16 o 60.28000 0.6762000 60.08000 1.105000  60.48000 0.7805000 -0.4017000     1.352000  
1 1 1 8  23 17 o 44.13000 0.6002000 44.22000 0.9275000 44.05000 0.7619000 0.1723000      1.200000  
1 1 1 8  23 18 o 44.06000 0.5528000 43.66000 0.6651000 44.46000 0.8832000 -0.7985000     1.106000  
1 1 1 8  23 19 o 32.48000 0.4771000 31.82000 0.6402000 33.14000 0.7076000 -1.326000      0.9543000 
1 1 1 8  23 20 o 18.89000 0.6088000 18.85000 0.8134000 18.92000 0.9059000 -0.6620000E-01 1.218000  
1 1 1 8  23 21 o 27.35000 0.5095000 27.19000 0.8158000 27.52000 0.6105000 -0.3388000     1.019000  
1 1 1 8  23 22 o 51.43000 0.5486000 52.16000 0.8533000 50.69000 0.6896000 1.466000       1.097000  
1 1 1 8  23 23 o 73.08000 0.6708000 72.24000 1.066000  73.92000 0.8143000 -1.680000      1.342000  
1 1 1 8  23 24 o 26.25000 0.5421000 25.98000 0.9265000 26.52000 0.5632000 -0.5365000     1.084000  
1 1 1 8  23 25 o 40.29000 0.5027000 40.50000 0.8205000 40.08000 0.5810000 0.4252000      1.005000  
1 1 1 8  23 26 o 38.94000 0.5004000 39.60000 0.8253000 38.28000 0.5661000 1.327000       1.001000  
1 1 1 8  23 27 o 19.48000 1.002000  18.22000 1.921000  20.74000 0.5727000 -2.514000      2.005000  
1 1 1 8  23 28 o 35.65000 0.5090000 35.70000 0.8531000 35.60000 0.5554000 0.9173000E-01  1.018000  
1 1 1 8  23 29 o 34.74000 0.5920000 34.00000 0.8891000 35.49000 0.7819000 -1.492000      1.184000  
1 1 1 8  23 30 o 8.172000 1.666000  9.373000 2.114000  6.971000 2.574000  2.402000       3.331000  
1 1 1 8  23 31 o 21.92000 0.7475000 21.55000 1.096000  22.30000 1.016000  -0.7485000     1.495000  
1 1 1 8  23 32 o 29.66000 0.6387000 29.83000 0.9197000 29.48000 0.8866000 0.3571000      1.277000  
1 1 1 8  23 33 o 39.12000 0.9123000 39.18000 1.082000  39.07000 1.469000  0.1124000      1.825000  
1 1 1 8  23 34 o 13.08000 1.756000  14.04000 1.745000  12.12000 3.047000  1.915000       3.511000  
1 1 1 8  23 35 o 10.97000 1.905000  10.82000 2.184000  11.11000 3.121000  -0.2914000     3.809000  
1 1 1 8  23 36 f 13.75000 1.559000  13.10000 1.807000  14.39000 2.540000  -1.289000      3.117000  
1 1 1 8  23 37 o 9.356000 1.982000  8.752000 2.505000  9.959000 3.071000  -1.207000      3.963000  
1 1 1 8  23 38 o 12.15000 1.825000  13.57000 1.769000  10.72000 3.193000  2.850000       3.650000  
1 1 1 8  23 39 o 12.44000 1.794000  14.43000 1.691000  10.46000 3.164000  3.975000       3.587000  
1 1 1 8  23 40 o 13.19000 2.067000  13.45000 2.828000  12.94000 3.016000  0.5041000      4.135000  
1 1 1 8  23 41 o 14.19000 1.974000  13.42000 2.793000  14.96000 2.791000  -1.545000      3.948000  
1 1 1 8  24 0  o 25.16000 0.8170000 25.16000 0.8170000 25.16000 0.8170000 -0.000000      0.000000  
1 1 1 8  24 1  o 101.4000 0.8628000 101.1000 1.217000  101.7000 1.223000  -0.6090000     1.726000  
1 1 1 8  24 2  o 64.15000 0.5814000 64.22000 0.8236000 64.08000 0.8210000 0.1395000      1.163000  
1 1 1 8  24 3  o 38.79000 0.5249000 40.31000 0.6436000 37.27000 0.8293000 3.040000       1.050000  
1 1 1 8  24 4  o 114.4000 0.9674000 114.1000 1.365000  114.7000 1.371000  -0.5749000     1.935000  
1 1 1 8  24 5  o 47.11000 0.4750000 47.11000 0.6772000 47.11000 0.6663000 -0.4501000E-03 0.9500000 
1 1 1 8  24 6  o 36.20000 0.4735000 37.30000 0.7313000 35.09000 0.6018000 2.216000       0.9471000 
1 1 1 8  24 7  o 25.16000 0.4879000 25.34000 0.7395000 24.99000 0.6368000 0.3520000      0.9759000 
1 1 1 8  24 8  o 40.73000 0.5378000 41.49000 0.8825000 39.98000 0.6150000 1.512000       1.076000  
1 1 1 8  24 9  o 20.85000 0.5731000 21.92000 0.8685000 19.79000 0.7480000 2.135000       1.146000  
1 1 1 8  24 10 o 27.40000 0.6386000 29.67000 1.050000  25.13000 0.7266000 4.539000       1.277000  
1 1 1 8  24 11 o 61.36000 0.7320000 61.21000 1.152000  61.51000 0.9039000 -0.3003000     1.464000  
1 1 1 8  24 12 o 41.56000 0.4930000 42.14000 0.7594000 40.98000 0.6288000 1.155000       0.9859000 
1 1 1 8  24 13 o 26.68000 0.6008000 28.14000 0.6632000 25.23000 1.002000  2.910000       1.202000  
1 1 1 8  24 14 o 38.90000 0.5606000 39.28000 0.6432000 38.52000 0.9184000 0.7509000      1.121000  
1 1 1 8  24 15 o 33.37000 0.4825000 33.58000 0.6369000 33.15000 0.7249000 0.4342000      0.9650000 
1 1 1 8  24 16 o 27.20000 0.4606000 27.29000 0.6661000 27.11000 0.6364000 0.1808000      0.9213000 
1 1 1 8  24 17 o 36.99000 0.4762000 37.07000 0.6441000 36.91000 0.7017000 0.1566000      0.9524000 
1 1 1 8  24 18 o 17.84000 0.6202000 17.87000 0.8469000 17.82000 0.9064000 0.4921000E-01  1.240000  
1 1 1 8  24 19 o 40.09000 0.4858000 40.04000 0.6575000 40.14000 0.7153000 -0.9895000E-01 0.9716000 
1 1 1 8  24 20 o 41.76000 0.6247000 ?        ?         41.76000 0.6247000 ?              ?         
1 1 1 8  24 21 o 46.90000 0.5490000 46.75000 0.8147000 47.06000 0.7362000 -0.3052000     1.098000  
1 1 1 8  24 22 o 11.51000 0.9757000 10.97000 1.746000  12.04000 0.8714000 -1.073000      1.951000  
1 1 1 8  24 23 o 48.15000 0.5064000 48.28000 0.8323000 48.02000 0.5772000 0.2667000      1.013000  
1 1 1 8  24 24 o 31.31000 0.4731000 31.46000 0.8141000 31.16000 0.4823000 0.2947000      0.9462000 
1 1 1 8  24 25 o 28.69000 0.5037000 29.10000 0.8883000 28.28000 0.4752000 0.8224000      1.007000  
1 1 1 8  24 26 o 11.67000 1.489000  12.00000 2.806000  11.35000 1.001000  0.6439000      2.979000  
1 1 1 8  24 27 o 10.25000 1.334000  11.31000 2.026000  9.189000 1.737000  2.121000       2.668000  
1 1 1 8  24 28 o 36.16000 0.7696000 36.21000 1.092000  36.12000 1.085000  0.9170000E-01  1.539000  
1 1 1 8  24 29 o 27.93000 0.7077000 27.62000 0.9478000 28.24000 1.051000  -0.6240000     1.415000  
1 1 1 8  24 30 o 54.62000 0.6891000 55.58000 0.9254000 53.66000 1.021000  1.922000       1.378000  
1 1 1 8  24 31 f 17.31000 1.361000  18.43000 1.293000  16.19000 2.395000  2.241000       2.722000  
1 1 1 8  24 32 o 9.328000 1.960000  10.02000 2.275000  8.637000 3.191000  1.383000       3.919000  
1 1 1 8  24 33 o 26.94000 0.9455000 27.14000 0.9532000 26.73000 1.633000  0.4186000      1.891000  
1 1 1 8  24 34 o 23.77000 1.016000  24.75000 1.038000  22.79000 1.747000  1.964000       2.032000  
1 1 1 8  24 35 o 20.13000 1.132000  19.97000 1.240000  20.30000 1.893000  -0.3303000     2.263000  
1 1 1 8  24 36 o 15.89000 1.498000  14.00000 2.128000  17.77000 2.108000  -3.766000      2.996000  
1 1 1 8  24 37 o 22.19000 1.147000  23.11000 1.402000  21.26000 1.816000  1.850000       2.294000  
1 1 1 8  24 38 o 8.524000 2.090000  7.294000 2.597000  9.755000 3.276000  -2.461000      4.180000  
1 1 1 8  24 39 o 11.07000 2.200000  11.44000 3.058000  10.70000 3.164000  0.7412000      4.400000  
1 1 1 8  24 40 f 17.84000 1.604000  19.28000 2.038000  16.41000 2.478000  2.862000       3.209000  
1 1 1 8  25 0  o 34.60000 0.7333000 34.60000 0.7333000 34.60000 0.7333000 0.000000       0.000000  
1 1 1 8  25 1  o 66.92000 0.5983000 67.04000 0.8474000 66.80000 0.8449000 0.2357000      1.197000  
1 1 1 8  25 2  o 35.28000 0.4339000 34.58000 0.6159000 35.99000 0.6114000 -1.416000      0.8679000 
1 1 1 8  25 3  o 74.03000 0.6509000 73.50000 0.9161000 74.57000 0.9249000 -1.071000      1.302000  
1 1 1 8  25 4  o 41.95000 0.4503000 41.70000 0.6420000 42.19000 0.6317000 -0.4910000     0.9006000 
1 1 1 8  25 5  o 46.70000 0.5029000 47.49000 0.6790000 45.92000 0.7420000 1.571000       1.006000  
1 1 1 8  25 6  o 35.90000 0.4600000 35.44000 0.6944000 36.36000 0.6036000 -0.9254000     0.9201000 
1 1 1 8  25 7  o 7.861000 1.361000  7.872000 2.180000  7.851000 1.629000  0.2079000E-01  2.721000  
1 1 1 8  25 8  o 22.63000 0.6372000 23.95000 1.082000  21.30000 0.6735000 2.643000       1.274000  
1 1 1 8  25 9  o 22.90000 0.5912000 23.13000 0.8841000 22.67000 0.7852000 0.4571000      1.182000  
1 1 1 8  25 10 o 31.60000 0.4785000 31.91000 0.6500000 31.30000 0.7024000 0.6030000      0.9570000 
1 1 1 8  25 11 f 56.05000 0.5726000 55.95000 0.8693000 56.15000 0.7454000 -0.1941000     1.145000  
1 1 1 8  25 12 o 37.62000 0.4851000 37.79000 0.7381000 37.46000 0.6296000 0.3291000      0.9701000 
1 1 1 8  25 13 o 22.38000 0.7007000 21.53000 0.9241000 23.23000 1.053000  -1.696000      1.401000  
1 1 1 8  25 14 o 31.25000 0.5671000 31.76000 0.6368000 30.74000 0.9386000 1.020000       1.134000  
1 1 1 8  25 15 o 28.38000 0.4908000 28.46000 0.6522000 28.30000 0.7335000 0.1581000      0.9815000 
1 1 1 8  25 16 o 26.21000 0.4669000 26.50000 0.6745000 25.92000 0.6459000 0.5876000      0.9339000 
1 1 1 8  25 17 o 39.20000 0.4800000 39.52000 0.6475000 38.88000 0.7088000 0.6408000      0.9600000 
1 1 1 8  25 18 o 17.07000 0.6524000 17.09000 0.8900000 17.05000 0.9541000 0.3979000E-01  1.305000  
1 1 1 8  25 19 o 19.18000 0.5479000 19.56000 0.8016000 18.79000 0.7472000 0.7756000      1.096000  
1 1 1 8  25 20 o 51.13000 0.5436000 50.19000 0.8349000 52.07000 0.6964000 -1.880000      1.087000  
1 1 1 8  25 21 o 57.02000 0.5834000 56.12000 0.8937000 57.91000 0.7500000 -1.788000      1.167000  
1 1 1 8  25 22 o 37.13000 0.4676000 37.11000 0.7851000 37.14000 0.5083000 -0.3619000E-01 0.9353000 
1 1 1 8  25 23 o 24.01000 0.8691000 23.64000 1.652000  24.38000 0.5419000 -0.7451000     1.738000  
1 1 1 8  25 24 o 25.74000 0.8730000 26.70000 1.579000  24.78000 0.7444000 1.922000       1.746000  
1 1 1 8  25 25 o 46.55000 0.8066000 46.06000 1.344000  47.04000 0.8920000 -0.9751000     1.613000  
1 1 1 8  25 26 o 26.42000 0.6357000 26.17000 0.9314000 26.67000 0.8654000 -0.4929000     1.271000  
1 1 1 8  25 27 f 30.83000 0.7343000 32.09000 1.099000  29.57000 0.9744000 2.519000       1.469000  
1 1 1 8  25 28 o 25.28000 1.007000  25.71000 0.9781000 24.85000 1.760000  0.8645000      2.014000  
1 1 1 8  25 29 o 53.11000 0.9075000 54.03000 0.9189000 52.20000 1.565000  1.835000       1.815000  
1 1 1 8  25 30 f 9.089000 2.005000  6.872000 2.502000  11.31000 3.135000  -4.434000      4.011000  
1 1 1 8  25 31 o 14.27000 1.581000  14.34000 1.607000  14.20000 2.723000  0.1455000      3.161000  
1 1 1 8  25 32 o 10.52000 1.928000  10.13000 2.231000  10.91000 3.144000  -0.7850000     3.855000  
1 1 1 8  25 33 o 22.33000 1.074000  22.36000 1.091000  22.31000 1.850000  0.4692000E-01  2.148000  
1 1 1 8  25 34 o 41.82000 0.8644000 41.46000 0.8722000 42.17000 1.493000  -0.7114000     1.729000  
1 1 1 8  25 35 o 14.09000 1.619000  14.04000 1.745000  14.13000 2.728000  -0.9564000E-01 3.239000  
1 1 1 8  25 36 o 24.37000 1.017000  24.02000 1.080000  24.73000 1.724000  -0.7066000     2.034000  
1 1 1 8  25 37 o 21.67000 1.104000  20.72000 1.233000  22.61000 1.832000  -1.888000      2.208000  
1 1 1 8  25 38 o 39.38000 1.037000  39.79000 1.424000  38.97000 1.509000  0.8198000      2.075000  
1 1 1 8  25 39 o 19.19000 2.218000  ?        ?         19.19000 2.218000  ?              ?         
1 1 1 8  26 0  o 2.239000 1.564000  2.239000 1.564000  2.239000 1.564000  0.000000       0.000000  
1 1 1 8  26 1  o 42.98000 0.4551000 43.23000 0.6456000 42.74000 0.6416000 0.4947000      0.9102000 
1 1 1 8  26 2  o 53.29000 0.5091000 53.09000 0.7183000 53.49000 0.7217000 -0.4037000     1.018000  
1 1 1 8  26 3  o 71.17000 0.6315000 71.19000 0.8945000 71.14000 0.8917000 0.4756000E-01  1.263000  
1 1 1 8  26 4  o 51.31000 0.5018000 51.63000 0.7187000 51.00000 0.7004000 0.6282000      1.004000  
1 1 1 8  26 5  o 6.640000 1.240000  9.127000 1.695000  4.153000 1.810000  4.974000       2.480000  
1 1 1 8  26 6  o 58.70000 0.6610000 58.56000 1.077000  58.84000 0.7666000 -0.2813000     1.322000  
1 1 1 8  26 7  o 22.97000 0.6635000 22.30000 1.144000  23.64000 0.6725000 -1.340000      1.327000  
1 1 1 8  26 8  o 31.15000 0.5285000 31.10000 0.7775000 31.20000 0.7162000 -0.1061000     1.057000  
1 1 1 8  26 9  o 93.71000 0.8678000 93.72000 1.141000  93.71000 1.308000  0.6767000E-02  1.736000  
1 1 1 8  26 10 o 9.529000 1.085000  9.474000 1.595000  9.583000 1.470000  -0.1094000     2.169000  
1 1 1 8  26 11 o 33.27000 0.4857000 33.73000 0.7381000 32.81000 0.6315000 0.9188000      0.9713000 
1 1 1 8  26 12 o 34.72000 0.4858000 34.52000 0.7439000 34.91000 0.6249000 -0.3890000     0.9715000 
1 1 1 8  26 13 o 9.087000 1.249000  9.227000 1.651000  8.946000 1.874000  0.2806000      2.498000  
1 1 1 8  26 14 f 19.42000 0.7317000 20.21000 0.7863000 18.62000 1.234000  1.587000       1.463000  
1 1 1 8  26 15 o 18.96000 0.6208000 19.92000 0.7910000 17.99000 0.9571000 1.935000       1.242000  
1 1 1 8  26 16 o 20.48000 0.5360000 20.87000 0.7757000 20.09000 0.7399000 0.7754000      1.072000  
1 1 1 8  26 17 o 26.24000 0.5035000 26.11000 0.6998000 26.37000 0.7242000 -0.2572000     1.007000  
1 1 1 8  26 18 o 40.74000 0.4868000 40.19000 0.6578000 41.30000 0.7178000 -1.110000      0.9736000 
1 1 1 8  26 19 f 30.45000 0.4367000 29.42000 0.6450000 31.48000 0.5890000 -2.057000      0.8735000 
1 1 1 8  26 20 o 7.676000 1.185000  5.929000 1.897000  9.424000 1.420000  -3.494000      2.370000  
1 1 1 8  26 21 o 57.58000 0.5883000 56.68000 0.9022000 58.47000 0.7554000 -1.790000      1.177000  
1 1 1 8  26 22 o 10.15000 1.223000  10.67000 1.832000  9.620000 1.619000  1.052000       2.445000  
1 1 1 8  26 23 o 17.74000 0.7840000 17.50000 1.306000  17.97000 0.8685000 -0.4724000     1.568000  
1 1 1 8  26 24 o 26.35000 0.7399000 26.39000 1.302000  26.31000 0.7024000 0.7880000E-01  1.480000  
1 1 1 8  26 25 o 11.28000 1.435000  11.94000 2.371000  10.63000 1.616000  1.314000       2.869000  
1 1 1 8  26 26 o 52.44000 1.119000  52.44000 1.119000  ?        ?         ?              ?         
1 1 1 8  26 27 o 21.62000 1.358000  21.55000 1.807000  21.68000 2.028000  -0.1217000     2.716000  
1 1 1 8  26 28 o 22.37000 1.218000  22.37000 1.218000  ?        ?         ?              ?         
1 1 1 8  26 29 o 33.42000 0.8880000 33.42000 0.8880000 ?        ?         ?              ?         
1 1 1 8  26 30 f 12.83000 1.695000  12.47000 1.830000  13.18000 2.852000  -0.7106000     3.389000  
1 1 1 8  26 31 o 20.95000 1.108000  21.52000 1.130000  20.38000 1.906000  1.136000       2.216000  
1 1 1 8  26 32 o 28.09000 0.9741000 29.74000 0.9349000 26.45000 1.709000  3.286000       1.948000  
1 1 1 8  26 33 o 13.77000 1.727000  14.90000 1.618000  12.64000 3.053000  2.255000       3.455000  
1 1 1 8  26 34 o 35.49000 0.8863000 35.51000 0.8922000 35.47000 1.532000  0.4224000E-01  1.773000  
1 1 1 8  26 35 o 7.935000 2.068000  6.560000 2.535000  9.309000 3.268000  -2.749000      4.137000  
1 1 1 8  26 36 o 30.49000 0.9730000 30.72000 1.080000  30.25000 1.619000  0.4746000      1.946000  
1 1 1 8  26 37 o 7.217000 2.121000  7.912000 3.099000  6.523000 2.897000  1.389000       4.242000  
1 1 1 8  27 0  o 37.62000 0.8359000 37.62000 0.8359000 37.62000 0.8359000 0.000000       0.000000  
1 1 1 8  27 1  o 46.23000 0.5044000 45.69000 0.7527000 46.76000 0.6717000 -1.070000      1.009000  
1 1 1 8  27 2  o 19.75000 0.5353000 19.80000 0.7617000 19.71000 0.7523000 0.8631000E-01  1.071000  
1 1 1 8  27 3  o 39.59000 0.4764000 40.16000 0.6415000 39.01000 0.7045000 1.146000       0.9528000 
1 1 1 8  27 4  o 71.49000 0.6821000 70.97000 1.024000  72.02000 0.9007000 -1.048000      1.364000  
1 1 1 8  27 5  o 28.82000 0.4923000 29.52000 0.7597000 28.12000 0.6262000 1.407000       0.9846000 
1 1 1 8  27 6  o 15.17000 0.8850000 16.32000 1.486000  14.02000 0.9611000 2.309000       1.770000  
1 1 1 8  27 7  o 39.36000 0.5652000 40.48000 0.7740000 38.24000 0.8240000 2.245000       1.130000  
1 1 1 8  27 8  o 20.02000 0.5901000 20.64000 0.7729000 19.40000 0.8918000 1.249000       1.180000  
1 1 1 8  27 9  f 28.77000 0.4620000 28.22000 0.6698000 29.33000 0.6366000 -1.111000      0.9241000 
1 1 1 8  27 10 o 21.33000 0.5332000 21.51000 0.7816000 21.16000 0.7255000 0.3511000      1.066000  
1 1 1 8  27 11 o 23.56000 0.5547000 23.88000 0.8437000 23.24000 0.7204000 0.6425000      1.109000  
1 1 1 8  27 12 o 41.75000 0.5035000 41.77000 0.7717000 41.73000 0.6469000 0.3565000E-01  1.007000  
1 1 1 8  27 13 o 46.82000 0.5265000 46.22000 0.6927000 47.41000 0.7930000 -1.186000      1.053000  
1 1 1 8  27 14 o 52.94000 0.6417000 52.72000 0.7331000 53.16000 1.053000  -0.4452000     1.283000  
1 1 1 8  27 15 o 18.84000 0.6332000 18.70000 0.8605000 18.98000 0.9290000 -0.2791000     1.266000  
1 1 1 8  27 16 o 56.69000 0.5363000 56.36000 0.7674000 57.02000 0.7495000 -0.6543000     1.073000  
1 1 1 8  27 17 o 11.85000 0.9364000 12.51000 1.263000  11.19000 1.383000  1.326000       1.873000  
1 1 1 8  27 18 o 21.82000 0.5440000 22.08000 0.7625000 21.56000 0.7760000 0.5178000      1.088000  
1 1 1 8  27 19 o 33.88000 0.5139000 34.13000 0.7829000 33.64000 0.6660000 0.4895000      1.028000  
1 1 1 8  27 20 o 18.58000 0.6806000 18.97000 1.057000  18.19000 0.8574000 0.7813000      1.361000  
1 1 1 8  27 21 o 29.57000 0.5398000 28.75000 0.8391000 30.39000 0.6792000 -1.645000      1.080000  
1 1 1 8  27 22 o 40.29000 0.7262000 39.24000 1.265000  41.35000 0.7138000 -2.112000      1.452000  
1 1 1 8  27 23 o 19.86000 0.8224000 20.98000 1.298000  18.75000 1.010000  2.228000       1.645000  
1 1 1 8  27 24 o 41.22000 1.072000  41.22000 1.072000  ?        ?         ?              ?         
1 1 1 8  27 25 o 33.82000 0.8441000 33.82000 0.8441000 ?        ?         ?              ?         
1 1 1 8  27 26 f 30.86000 0.9048000 31.22000 0.8564000 30.49000 1.594000  0.7279000      1.810000  
1 1 1 8  27 27 o 43.36000 0.8540000 43.17000 0.8351000 43.55000 1.490000  -0.3872000     1.708000  
1 1 1 8  27 28 o 24.31000 0.9866000 23.25000 1.007000  25.38000 1.697000  -2.123000      1.973000  
1 1 1 8  27 29 f 36.14000 0.8643000 35.35000 0.8469000 36.94000 1.507000  -1.593000      1.729000  
1 1 1 8  27 30 o 23.40000 1.041000  21.93000 1.114000  24.87000 1.759000  -2.945000      2.081000  
1 1 1 8  27 31 o 32.61000 1.042000  31.50000 1.442000  33.73000 1.505000  -2.232000      2.085000  
1 1 1 8  27 32 o 50.03000 1.056000  50.03000 1.056000  ?        ?         ?              ?         
1 1 1 8  27 33 f 16.50000 1.526000  16.50000 1.526000  ?        ?         ?              ?         
1 1 1 8  27 34 o 41.86000 0.8951000 42.69000 0.8889000 41.03000 1.554000  1.662000       1.790000  
1 1 1 8  27 35 o 18.22000 1.674000  21.08000 1.887000  15.37000 2.765000  5.714000       3.347000  
1 1 1 8  27 36 o 23.77000 1.310000  22.97000 1.823000  24.56000 1.882000  -1.594000      2.620000  
1 1 1 8  28 0  o 33.23000 0.6313000 33.23000 0.6313000 33.23000 0.6313000 -0.000000      0.000000  
1 1 1 8  28 1  o 23.19000 0.4909000 23.36000 0.6958000 23.03000 0.6926000 0.3321000      0.9817000 
1 1 1 8  28 2  o 10.12000 1.005000  10.45000 1.384000  9.790000 1.456000  0.6567000      2.009000  
1 1 1 8  28 3  o 46.54000 0.5425000 46.89000 0.7743000 46.19000 0.7602000 0.6983000      1.085000  
1 1 1 8  28 4  o 60.20000 0.6070000 60.31000 0.9245000 60.09000 0.7867000 0.2221000      1.214000  
1 1 1 8  28 5  o 44.24000 0.6043000 46.02000 1.021000  42.46000 0.6470000 3.567000       1.209000  
1 1 1 8  28 6  o 55.18000 0.6108000 55.53000 0.8843000 54.83000 0.8428000 0.6998000      1.222000  
1 1 1 8  28 7  o 33.39000 0.4918000 33.06000 0.6511000 33.72000 0.7374000 -0.6579000     0.9837000 
1 1 1 8  28 8  o 21.96000 0.5322000 21.60000 0.7796000 22.33000 0.7248000 -0.7372000     1.064000  
1 1 1 8  28 9  o 13.11000 0.8082000 13.34000 1.163000  12.89000 1.122000  0.4511000      1.616000  
1 1 1 8  28 10 o 18.27000 0.6227000 18.64000 0.8845000 17.91000 0.8769000 0.7338000      1.245000  
1 1 1 8  28 11 o 30.24000 0.4744000 30.15000 0.6869000 30.33000 0.6544000 -0.1785000     0.9487000 
1 1 1 8  28 12 o 41.18000 0.5057000 41.05000 0.7711000 41.31000 0.6545000 -0.2641000     1.011000  
1 1 1 8  28 13 o 24.17000 0.5653000 23.77000 0.7625000 24.57000 0.8348000 -0.7999000     1.131000  
1 1 1 8  28 14 o 70.96000 0.7882000 70.80000 0.9004000 71.12000 1.294000  -0.3187000     1.576000  
1 1 1 8  28 15 o 32.84000 0.5023000 33.57000 0.6719000 32.12000 0.7469000 1.442000       1.005000  
1 1 1 8  28 16 o 17.47000 0.6632000 16.68000 0.9571000 18.25000 0.9182000 -1.569000      1.326000  
1 1 1 8  28 17 o 20.67000 0.6683000 19.99000 0.8196000 21.35000 1.056000  -1.362000      1.337000  
1 1 1 8  28 18 o 27.98000 0.5543000 28.49000 0.8374000 27.48000 0.7265000 1.013000       1.109000  
1 1 1 8  28 19 o 21.98000 0.7217000 21.98000 0.9759000 21.98000 1.063000  0.6334000E-02  1.443000  
1 1 1 8  28 20 o 20.01000 1.071000  19.23000 1.111000  20.78000 1.831000  -1.548000      2.142000  
1 1 1 8  28 21 o 30.77000 0.7825000 29.58000 1.289000  31.97000 0.8871000 -2.389000      1.565000  
1 1 1 8  28 22 o 52.34000 0.9644000 51.21000 1.083000  53.46000 1.596000  -2.250000      1.929000  
1 1 1 8  28 23 o 11.95000 2.435000  11.95000 2.435000  ?        ?         ?              ?         
1 1 1 8  28 24 o 32.64000 0.8398000 32.64000 0.8398000 ?        ?         ?              ?         
1 1 1 8  28 25 o 75.73000 1.201000  76.64000 1.374000  74.81000 1.971000  1.833000       2.403000  
1 1 1 8  28 26 o 49.38000 0.8925000 48.92000 0.8727000 49.83000 1.557000  -0.9175000     1.785000  
1 1 1 8  28 27 o 41.42000 0.8509000 40.45000 0.8353000 42.38000 1.483000  -1.936000      1.702000  
1 1 1 8  28 28 o 6.495000 1.890000  6.025000 2.347000  6.964000 2.962000  -0.9387000     3.779000  
1 1 1 8  28 29 o 18.02000 1.297000  18.57000 1.190000  17.47000 2.305000  1.108000       2.594000  
1 1 1 8  28 30 o 30.89000 0.9075000 30.72000 0.8947000 31.05000 1.579000  -0.3318000     1.815000  
1 1 1 8  28 31 o 11.68000 1.922000  12.19000 1.977000  11.17000 3.297000  1.017000       3.844000  
1 1 1 8  28 32 o 25.96000 1.008000  26.49000 1.049000  25.43000 1.722000  1.060000       2.016000  
1 1 1 8  28 33 o 8.518000 2.130000  7.959000 2.626000  9.078000 3.356000  -1.119000      4.261000  
1 1 1 8  28 34 o 15.58000 1.927000  13.30000 3.000000  17.85000 2.418000  -4.554000      3.853000  
1 1 1 8  28 35 o 24.54000 1.921000  ?        ?         24.54000 1.921000  ?              ?         
1 1 1 8  29 0  o 9.357000 1.643000  9.357000 1.643000  9.357000 1.643000  0.000000       0.000000  
1 1 1 8  29 1  o 27.62000 0.4640000 27.60000 0.6592000 27.64000 0.6532000 -0.3627000E-01 0.9280000 
1 1 1 8  29 2  o 33.38000 0.4765000 33.28000 0.7086000 33.48000 0.6372000 -0.2018000     0.9529000 
1 1 1 8  29 3  o 31.82000 0.5015000 32.25000 0.7694000 31.39000 0.6435000 0.8594000      1.003000  
1 1 1 8  29 4  o 72.07000 0.8003000 72.65000 1.323000  71.50000 0.9006000 1.158000       1.601000  
1 1 1 8  29 5  o 18.93000 0.6869000 19.66000 1.010000  18.20000 0.9313000 1.459000       1.374000  
1 1 1 8  29 6  o 37.38000 0.4807000 37.96000 0.6481000 36.79000 0.7101000 1.169000       0.9614000 
1 1 1 8  29 7  o 10.03000 1.069000  10.44000 1.480000  9.610000 1.542000  0.8331000      2.138000  
1 1 1 8  29 8  o 18.49000 0.6082000 18.83000 0.8801000 18.15000 0.8397000 0.6791000      1.216000  
1 1 1 8  29 9  o 7.883000 1.344000  8.765000 1.845000  7.002000 1.956000  1.763000       2.689000  
1 1 1 8  29 10 o 33.79000 0.4686000 34.00000 0.6742000 33.58000 0.6509000 0.4204000      0.9372000 
1 1 1 8  29 11 o 30.40000 0.4793000 30.88000 0.6866000 29.91000 0.6691000 0.9680000      0.9587000 
1 1 1 8  29 12 o 31.48000 0.5073000 30.97000 0.7802000 31.99000 0.6485000 -1.024000      1.015000  
1 1 1 8  29 13 o 29.65000 0.5584000 29.04000 0.8090000 30.26000 0.7700000 -1.224000      1.117000  
1 1 1 8  29 14 o 33.45000 0.8054000 33.50000 0.8003000 33.40000 1.398000  0.1036000      1.611000  
1 1 1 8  29 15 o 38.55000 0.8128000 39.40000 0.7959000 37.70000 1.418000  1.699000       1.626000  
1 1 1 8  29 16 o 22.74000 0.9886000 23.43000 0.9308000 22.06000 1.744000  1.366000       1.977000  
1 1 1 8  29 17 o 28.81000 0.8577000 28.36000 0.8454000 29.27000 1.493000  -0.9128000     1.715000  
1 1 1 8  29 18 o 18.34000 1.170000  18.86000 1.111000  17.83000 2.058000  1.033000       2.339000  
1 1 1 8  29 19 o 26.83000 0.9412000 27.63000 1.006000  26.02000 1.591000  1.608000       1.882000  
1 1 1 8  29 20 o 34.99000 0.9701000 35.09000 1.272000  34.89000 1.465000  0.1984000      1.940000  
1 1 1 8  29 21 f 6.339000 1.928000  6.250000 2.626000  6.428000 2.823000  -0.1786000     3.856000  
1 1 1 8  29 22 o 14.78000 1.941000  14.78000 1.941000  ?        ?         ?              ?         
1 1 1 8  29 23 o 38.45000 0.8640000 39.77000 0.8361000 37.14000 1.512000  2.622000       1.728000  
1 1 1 8  29 24 o 54.34000 0.9318000 53.91000 0.9072000 54.76000 1.628000  -0.8499000     1.864000  
1 1 1 8  29 25 o 6.013000 1.850000  5.349000 2.260000  6.676000 2.930000  -1.327000      3.700000  
1 1 1 8  29 26 o 11.63000 1.833000  10.62000 2.035000  12.63000 3.050000  -2.006000      3.667000  
1 1 1 8  29 27 o 20.80000 1.126000  20.00000 1.146000  21.59000 1.939000  -1.588000      2.252000  
1 1 1 8  29 28 o 45.13000 0.8808000 44.92000 0.8603000 45.34000 1.537000  -0.4201000     1.762000  
1 1 1 8  29 29 o 17.28000 1.395000  17.34000 1.341000  17.22000 2.448000  0.1283000      2.791000  
1 1 1 8  29 30 o 23.49000 1.073000  22.92000 1.080000  24.05000 1.856000  -1.132000      2.147000  
1 1 1 8  29 31 o 19.65000 1.337000  21.34000 1.145000  17.96000 2.417000  3.380000       2.674000  
1 1 1 8  29 32 o 21.02000 1.228000  20.63000 1.214000  21.40000 2.136000  -0.7699000     2.457000  
1 1 1 8  29 33 o 35.42000 1.116000  35.88000 1.493000  34.95000 1.660000  0.9345000      2.233000  
1 1 1 8  29 34 o 24.89000 1.859000  ?        ?         24.89000 1.859000  ?              ?         
1 1 1 8  30 0  o 3.392000 2.105000  3.392000 2.105000  3.392000 2.105000  -0.000000      0.000000  
1 1 1 8  30 1  o 12.13000 0.9178000 11.52000 1.416000  12.74000 1.168000  -1.217000      1.836000  
1 1 1 8  30 2  o 6.862000 1.495000  7.335000 2.212000  6.389000 2.013000  0.9468000      2.991000  
1 1 1 8  30 3  o 5.040000 1.535000  6.203000 2.523000  3.878000 1.748000  2.325000       3.069000  
1 1 1 8  30 4  o 27.68000 0.5721000 28.29000 0.8474000 27.07000 0.7688000 1.219000       1.144000  
1 1 1 8  30 5  o 4.289000 1.327000  4.602000 1.934000  3.976000 1.818000  0.6264000      2.654000  
1 1 1 8  30 6  o 35.96000 0.4648000 36.62000 0.6597000 35.31000 0.6548000 1.309000       0.9296000 
1 1 1 8  30 7  o 23.19000 0.5467000 23.08000 0.8016000 23.30000 0.7435000 -0.2180000     1.093000  
1 1 1 8  30 8  o 16.95000 0.7226000 17.95000 0.9587000 15.95000 1.082000  2.004000       1.445000  
1 1 1 8  30 9  o 3.237000 1.116000  3.377000 1.627000  3.096000 1.528000  0.2807000      2.232000  
1 1 1 8  30 10 o 58.49000 0.5996000 59.11000 0.8034000 57.86000 0.8904000 1.244000       1.199000  
1 1 1 8  30 11 o 17.39000 0.8292000 16.85000 1.066000  17.93000 1.271000  -1.075000      1.658000  
1 1 1 8  30 12 o 9.872000 1.794000  9.846000 1.997000  9.898000 2.980000  -0.5184000E-01 3.587000  
1 1 1 8  30 13 o 14.88000 1.379000  14.06000 1.419000  15.70000 2.366000  -1.640000      2.759000  
1 1 1 8  30 14 o 15.53000 1.349000  15.19000 1.314000  15.88000 2.357000  -0.6907000     2.699000  
1 1 1 8  30 15 o 17.05000 1.264000  17.37000 1.176000  16.73000 2.238000  0.6392000      2.528000  
1 1 1 8  30 16 o 34.11000 0.8325000 33.86000 0.8104000 34.36000 1.454000  -0.4934000     1.665000  
1 1 1 8  30 17 o 37.88000 0.8169000 38.84000 0.8170000 36.93000 1.415000  1.913000       1.634000  
1 1 1 8  30 18 o 15.73000 1.436000  16.57000 1.448000  14.89000 2.481000  1.684000       2.873000  
1 1 1 8  30 19 o 8.229000 1.998000  8.919000 2.638000  7.540000 3.002000  1.380000       3.996000  
1 1 1 8  30 20 o 25.53000 1.080000  26.47000 1.229000  24.58000 1.776000  1.892000       2.160000  
1 1 1 8  30 21 o 10.97000 2.622000  10.97000 2.622000  ?        ?         ?              ?         
1 1 1 8  30 22 o 22.30000 1.103000  22.89000 1.021000  21.71000 1.956000  1.180000       2.207000  
1 1 1 8  30 23 o 12.51000 1.784000  12.92000 1.705000  12.10000 3.133000  0.8151000      3.567000  
1 1 1 8  30 24 o 9.447000 2.015000  9.239000 2.278000  9.655000 3.324000  -0.4153000     4.030000  
1 1 1 8  30 25 o 38.13000 0.8647000 37.23000 0.8560000 39.03000 1.503000  -1.801000      1.729000  
1 1 1 8  30 26 o 23.13000 1.072000  23.04000 1.053000  23.21000 1.867000  -0.1719000     2.144000  
1 1 1 8  30 27 o 12.78000 1.768000  12.10000 1.897000  13.46000 2.983000  -1.364000      3.535000  
1 1 1 8  30 28 o 13.82000 1.783000  15.19000 1.505000  12.46000 3.232000  2.733000       3.565000  
1 1 1 8  30 29 o 22.33000 1.146000  21.51000 1.131000  23.15000 1.994000  -1.643000      2.293000  
1 1 1 8  30 30 o 25.76000 1.067000  25.88000 1.003000  25.64000 1.882000  0.2388000      2.133000  
1 1 1 8  30 31 o 10.58000 2.125000  9.114000 2.595000  12.04000 3.366000  -2.923000      4.250000  
1 1 1 8  30 32 o 24.91000 1.214000  25.37000 1.528000  24.45000 1.887000  0.9143000      2.428000  
1 1 1 8  31 0  o 11.65000 1.564000  11.65000 1.564000  11.65000 1.564000  0.000000       0.000000  
1 1 1 8  31 1  o 17.68000 0.7704000 18.76000 1.176000  16.60000 0.9949000 2.156000       1.541000  
1 1 1 8  31 2  o 8.969000 1.623000  9.259000 2.705000  8.679000 1.796000  0.5796000      3.247000  
1 1 1 8  31 3  o 32.16000 0.6081000 32.52000 0.8512000 31.81000 0.8688000 0.7131000      1.216000  
1 1 1 8  31 4  o 15.41000 0.8248000 16.48000 1.055000  14.34000 1.268000  2.132000       1.650000  
1 1 1 8  31 5  o 34.32000 0.5033000 34.53000 0.6874000 34.11000 0.7353000 0.4203000      1.007000  
1 1 1 8  31 6  o 30.63000 0.4935000 31.32000 0.7018000 29.93000 0.6941000 1.387000       0.9870000 
1 1 1 8  31 7  o 18.80000 0.6947000 19.69000 0.9279000 17.91000 1.034000  1.781000       1.389000  
1 1 1 8  31 8  o 38.58000 0.6064000 38.85000 0.7910000 38.31000 0.9193000 0.5402000      1.213000  
1 1 1 8  31 9  o 36.13000 0.6056000 35.82000 0.7922000 36.44000 0.9163000 -0.6214000     1.211000  
1 1 1 8  31 10 o 34.92000 0.7938000 35.48000 0.7987000 34.37000 1.372000  1.109000       1.588000  
1 1 1 8  31 11 o 22.10000 1.012000  23.78000 0.9348000 20.41000 1.795000  3.367000       2.024000  
1 1 1 8  31 12 o 29.78000 0.8344000 29.99000 0.8344000 29.58000 1.445000  0.4138000      1.669000  
1 1 1 8  31 13 o 46.17000 0.8419000 45.73000 0.8319000 46.61000 1.464000  -0.8792000     1.684000  
1 1 1 8  31 14 o 19.09000 1.168000  19.97000 1.086000  18.22000 2.068000  1.756000       2.336000  
1 1 1 8  31 15 o 10.07000 1.804000  11.25000 1.803000  8.881000 3.125000  2.371000       3.608000  
1 1 1 8  31 16 o 38.54000 0.8224000 38.14000 0.8166000 38.94000 1.428000  -0.7974000     1.645000  
1 1 1 8  31 17 o 6.435000 1.931000  6.624000 2.699000  6.245000 2.763000  0.3792000      3.862000  
1 1 1 8  31 18 o 6.208000 1.902000  5.643000 2.435000  6.773000 2.922000  -1.130000      3.803000  
1 1 1 8  31 19 o 23.03000 1.383000  23.03000 1.383000  ?        ?         ?              ?         
1 1 1 8  31 20 o 19.66000 1.171000  19.66000 1.171000  ?        ?         ?              ?         
1 1 1 8  31 21 o 18.17000 1.327000  19.00000 1.205000  17.34000 2.365000  1.655000       2.654000  
1 1 1 8  31 22 o 15.63000 1.544000  17.04000 1.315000  14.22000 2.795000  2.819000       3.089000  
1 1 1 8  31 23 o 8.745000 2.044000  7.873000 2.465000  9.617000 3.262000  -1.745000      4.088000  
1 1 1 8  31 24 o 26.85000 0.9902000 27.97000 0.9444000 25.73000 1.741000  2.237000       1.980000  
1 1 1 8  31 25 o 9.108000 2.045000  7.345000 2.472000  10.87000 3.258000  -3.525000      4.090000  
1 1 1 8  31 26 o 7.857000 2.051000  6.385000 2.435000  9.329000 3.300000  -2.945000      4.101000  
1 1 1 8  31 27 o 9.754000 2.046000  10.26000 2.272000  9.247000 3.403000  1.015000       4.092000  
1 1 1 8  31 28 o 26.48000 1.054000  26.45000 1.015000  26.51000 1.848000  -0.5516000E-01 2.108000  
1 1 1 8  31 29 o 11.03000 2.044000  10.27000 2.272000  11.78000 3.399000  -1.502000      4.089000  
1 1 1 8  31 30 o 14.36000 1.963000  17.78000 2.057000  10.95000 3.345000  6.833000       3.927000  
1 1 1 8  31 31 o 15.38000 1.863000  16.58000 2.223000  14.17000 2.991000  2.403000       3.727000  
1 1 1 8  32 0  o 29.76000 0.7928000 29.76000 0.7928000 29.76000 0.7928000 -0.000000      0.000000  
1 1 1 8  32 1  o 27.25000 0.7087000 26.23000 1.157000  28.28000 0.8192000 -2.051000      1.417000  
1 1 1 8  32 2  o 15.76000 0.9150000 15.74000 1.389000  15.77000 1.191000  -0.3132000E-01 1.830000  
1 1 1 8  32 3  o 35.70000 0.5667000 35.78000 0.6982000 35.61000 0.8928000 0.1674000      1.133000  
1 1 1 8  32 4  o 10.27000 1.225000  11.63000 1.474000  8.918000 1.956000  2.710000       2.450000  
1 1 1 8  32 5  o 8.431000 1.536000  8.447000 2.006000  8.415000 2.325000  0.3197000E-01  3.071000  
1 1 1 8  32 6  f 15.87000 0.8745000 16.15000 1.103000  15.58000 1.357000  0.5743000      1.749000  
1 1 1 8  32 7  o 20.01000 0.7424000 20.92000 0.9161000 19.10000 1.169000  1.826000       1.485000  
1 1 1 8  32 8  o 29.23000 0.6396000 28.85000 0.8468000 29.62000 0.9589000 -0.7730000     1.279000  
1 1 1 8  32 9  o 35.60000 0.6131000 36.13000 0.8064000 35.07000 0.9238000 1.066000       1.226000  
1 1 1 8  32 10 o 22.29000 1.006000  22.92000 0.9682000 21.66000 1.765000  1.259000       2.013000  
1 1 1 8  32 11 o 17.87000 1.203000  17.99000 1.187000  17.76000 2.092000  0.2231000      2.405000  
1 1 1 8  32 12 o 36.81000 0.8307000 36.97000 0.8299000 36.65000 1.439000  0.3219000      1.661000  
1 1 1 8  32 13 o 9.315000 1.959000  8.872000 2.274000  9.759000 3.190000  -0.8870000     3.918000  
1 1 1 8  32 14 o 20.97000 1.100000  20.81000 1.072000  21.14000 1.920000  -0.3290000     2.199000  
1 1 1 8  32 15 o 9.559000 1.871000  10.68000 2.053000  8.438000 3.128000  2.242000       3.742000  
1 1 1 8  32 16 o 9.638000 2.133000  9.837000 2.860000  9.439000 3.165000  0.3985000      4.266000  
1 1 1 8  32 17 o 8.917000 2.114000  7.981000 2.706000  9.854000 3.249000  -1.873000      4.228000  
1 1 1 8  32 18 o 21.84000 1.502000  21.84000 1.502000  ?        ?         ?              ?         
1 1 1 8  32 19 o 11.24000 2.022000  11.24000 2.022000  ?        ?         ?              ?         
1 1 1 8  32 20 o 44.86000 0.8921000 44.61000 0.8661000 45.10000 1.560000  -0.4873000     1.784000  
1 1 1 8  32 21 o 6.073000 1.858000  5.319000 2.267000  6.826000 2.944000  -1.507000      3.716000  
1 1 1 8  32 22 o 9.224000 1.982000  9.662000 2.298000  8.785000 3.231000  0.8768000      3.964000  
1 1 1 8  32 23 o 6.913000 1.965000  5.998000 2.395000  7.828000 3.117000  -1.830000      3.931000  
1 1 1 8  32 24 o 24.34000 1.040000  23.86000 1.033000  24.82000 1.805000  -0.9579000     2.079000  
1 1 1 8  32 25 o 20.03000 1.198000  19.18000 1.279000  20.88000 2.025000  -1.702000      2.395000  
1 1 1 8  32 26 o 9.232000 2.044000  8.487000 2.493000  9.977000 3.240000  -1.490000      4.088000  
1 1 1 8  32 27 o 6.934000 1.979000  5.635000 2.369000  8.233000 3.170000  -2.598000      3.957000  
1 1 1 8  32 28 o 15.38000 1.544000  15.99000 1.509000  14.76000 2.694000  1.229000       3.088000  
1 1 1 8  32 29 o 8.113000 2.232000  7.132000 2.941000  9.093000 3.358000  -1.961000      4.464000  
1 1 1 8  32 30 o 7.958000 3.222000  ?        ?         7.958000 3.222000  ?              ?         
1 1 1 8  33 1  o 19.69000 0.9498000 18.53000 1.479000  20.85000 1.192000  -2.321000      1.900000  
1 1 1 8  33 2  o 7.144000 1.716000  7.736000 2.150000  6.553000 2.675000  1.184000       3.432000  
1 1 1 8  33 3  o 22.94000 0.7357000 22.10000 0.9928000 23.78000 1.086000  -1.684000      1.471000  
1 1 1 8  33 4  o 38.84000 0.8297000 37.96000 0.8135000 39.72000 1.446000  -1.753000      1.659000  
1 1 1 8  33 5  o 23.36000 0.7160000 23.29000 0.9790000 23.43000 1.045000  -0.1426000     1.432000  
1 1 1 8  33 6  o 37.61000 0.8305000 38.39000 0.8220000 36.82000 1.443000  1.564000       1.661000  
1 1 1 8  33 7  o 7.676000 1.943000  7.170000 2.398000  8.183000 3.057000  -1.013000      3.886000  
1 1 1 8  33 8  o 19.26000 1.133000  17.58000 1.226000  20.93000 1.905000  -3.351000      2.266000  
1 1 1 8  33 9  f 27.51000 0.9141000 27.62000 0.9025000 27.40000 1.590000  0.2243000      1.828000  
1 1 1 8  33 10 f 6.902000 1.825000  7.610000 2.407000  6.195000 2.744000  1.415000       3.650000  
1 1 1 8  33 11 o 19.80000 1.130000  18.99000 1.173000  20.62000 1.932000  -1.632000      2.260000  
1 1 1 8  33 12 o 35.39000 0.8559000 34.32000 0.8436000 36.46000 1.490000  -2.147000      1.712000  
1 1 1 8  33 13 o 23.61000 1.005000  22.26000 1.047000  24.95000 1.716000  -2.691000      2.010000  
1 1 1 8  33 14 o 8.555000 2.035000  8.624000 2.579000  8.485000 3.148000  0.1385000      4.070000  
1 1 1 8  33 15 o 15.77000 1.694000  15.44000 2.253000  16.10000 2.529000  -0.6674000     3.387000  
1 1 1 8  33 16 o 38.78000 1.156000  38.58000 1.719000  38.98000 1.546000  -0.3984000     2.312000  
1 1 1 8  33 17 o 24.78000 1.365000  24.78000 1.365000  ?        ?         ?              ?         
1 1 1 8  33 18 o 45.64000 0.8853000 46.78000 0.8744000 44.49000 1.540000  2.290000       1.771000  
1 1 1 8  33 19 o 23.95000 1.073000  23.66000 1.056000  24.25000 1.868000  -0.5811000     2.146000  
1 1 1 8  33 20 o 22.13000 1.135000  22.49000 1.107000  21.78000 1.983000  0.7137000      2.271000  
1 1 1 8  33 21 o 7.579000 2.041000  6.204000 2.450000  8.954000 3.264000  -2.751000      4.082000  
1 1 1 8  33 22 o 24.31000 1.039000  24.21000 1.051000  24.41000 1.792000  -0.2019000     2.077000  
1 1 1 8  33 23 o 14.89000 1.544000  15.29000 1.546000  14.50000 2.673000  0.7915000      3.088000  
1 1 1 8  33 24 o 7.296000 1.972000  7.161000 2.522000  7.430000 3.033000  -0.2686000     3.945000  
1 1 1 8  33 25 o 6.277000 1.877000  5.893000 2.410000  6.661000 2.877000  -0.7676000     3.753000  
1 1 1 8  33 26 f 8.411000 1.967000  9.316000 2.459000  7.506000 3.072000  1.811000       3.935000  
1 1 1 8  33 27 o 18.75000 1.360000  20.38000 1.367000  17.12000 2.350000  3.261000       2.719000  
1 1 1 8  33 28 o 9.981000 2.202000  11.30000 3.010000  8.663000 3.214000  2.635000       4.404000  
1 1 1 8  34 1  o 30.46000 1.340000  30.46000 1.340000  ?        ?         ?              ?         
1 1 1 8  34 2  o 26.50000 1.650000  ?        ?         26.50000 1.650000  ?              ?         
1 1 1 8  34 3  f 17.98000 1.282000  17.60000 1.443000  18.36000 2.119000  -0.7620000     2.564000  
1 1 1 8  34 4  o 14.85000 1.607000  16.16000 1.550000  13.54000 2.815000  2.620000       3.213000  
1 1 1 8  34 5  f 23.76000 0.9841000 21.32000 1.028000  26.20000 1.678000  -4.882000      1.968000  
1 1 1 8  34 6  o 7.128000 1.924000  6.774000 2.365000  7.482000 3.035000  -0.7086000     3.848000  
1 1 1 8  34 7  o 17.82000 1.167000  17.07000 1.252000  18.57000 1.970000  -1.496000      2.334000  
1 1 1 8  34 8  o 10.18000 1.874000  10.35000 2.054000  10.02000 3.135000  0.3334000      3.748000  
1 1 1 8  34 9  o 7.877000 1.869000  8.718000 2.317000  7.037000 2.934000  1.682000       3.739000  
1 1 1 8  34 10 o 23.81000 1.004000  23.72000 1.004000  23.91000 1.739000  -0.1934000     2.008000  
1 1 1 8  34 11 o 13.32000 1.740000  14.47000 1.512000  12.18000 3.134000  2.294000       3.479000  
1 1 1 8  34 12 o 19.13000 1.264000  19.76000 1.165000  18.50000 2.244000  1.262000       2.528000  
1 1 1 8  34 13 o 34.91000 0.9233000 34.38000 1.004000  35.45000 1.550000  -1.071000      1.847000  
1 1 1 8  34 14 o 8.900000 2.245000  7.900000 2.994000  9.900000 3.345000  -2.000000      4.489000  
1 1 1 8  34 15 o 23.17000 1.250000  21.75000 1.565000  24.59000 1.950000  -2.843000      2.500000  
1 1 1 8  34 16 o 24.23000 1.062000  24.23000 1.062000  ?        ?         ?              ?         
1 1 1 8  34 17 o 13.34000 1.846000  14.64000 1.583000  12.03000 3.336000  2.605000       3.692000  
1 1 1 8  34 18 o 8.174000 2.068000  7.443000 2.519000  8.906000 3.281000  -1.463000      4.137000  
1 1 1 8  34 19 o 32.52000 0.9179000 33.80000 0.9012000 31.25000 1.599000  2.550000       1.836000  
1 1 1 8  34 20 o 5.751000 1.805000  5.645000 2.380000  5.856000 2.716000  -0.2109000     3.611000  
1 1 1 8  34 21 o 15.87000 1.608000  18.71000 1.298000  13.04000 2.943000  5.668000       3.217000  
1 1 1 8  34 22 o 22.02000 1.123000  22.99000 1.124000  21.04000 1.944000  1.955000       2.245000  
1 1 1 8  34 23 o 15.81000 1.475000  15.95000 1.518000  15.67000 2.529000  0.2818000      2.950000  
1 1 1 8  34 24 o 7.109000 1.953000  7.396000 2.573000  6.821000 2.940000  0.5748000      3.907000  
1 1 1 8  34 25 o 11.27000 1.942000  10.30000 2.334000  12.23000 3.105000  -1.926000      3.885000  
1 1 1 8  34 26 o 15.23000 1.813000  16.09000 2.271000  14.37000 2.827000  1.727000       3.626000  
1 1 1 8  34 27 o 22.17000 1.303000  23.06000 1.649000  21.28000 2.017000  1.784000       2.605000  
1 1 1 8  35 0  f 9.428000 3.600000  9.428000 3.600000  9.428000 3.600000  -0.000000      0.000000  
1 1 1 8  35 1  o 19.18000 1.812000  19.18000 1.812000  ?        ?         ?              ?         
1 1 1 8  35 2  o 5.558000 1.805000  4.224000 1.997000  6.893000 3.007000  -2.670000      3.609000  
1 1 1 8  35 3  o 5.836000 1.824000  5.593000 2.365000  6.080000 2.777000  -0.4877000     3.647000  
1 1 1 8  35 4  o 7.476000 2.044000  5.981000 2.469000  8.970000 3.259000  -2.988000      4.089000  
1 1 1 8  35 5  o 4.372000 1.512000  4.051000 1.957000  4.693000 2.304000  -0.6421000     3.023000  
1 1 1 8  35 6  o 10.18000 2.045000  9.106000 2.681000  11.25000 3.089000  -2.144000      4.090000  
1 1 1 8  35 7  o 21.03000 1.223000  22.14000 1.336000  19.92000 2.049000  2.229000       2.446000  
1 1 1 8  35 8  o 14.09000 1.792000  15.16000 1.904000  13.02000 3.036000  2.139000       3.584000  
1 1 1 8  35 9  o 16.41000 1.587000  15.83000 1.862000  16.99000 2.570000  -1.158000      3.173000  
1 1 1 8  35 10 o 15.49000 1.536000  13.83000 1.706000  17.15000 2.556000  -3.316000      3.073000  
1 1 1 8  35 11 o 16.41000 1.461000  16.47000 1.431000  16.35000 2.548000  0.1275000      2.922000  
1 1 1 8  35 12 o 17.23000 1.378000  15.96000 1.666000  18.50000 2.196000  -2.534000      2.756000  
1 1 1 8  35 13 o 32.20000 0.9737000 32.93000 1.137000  31.48000 1.581000  1.453000       1.947000  
1 1 1 8  35 14 o 28.84000 1.067000  28.49000 1.290000  29.18000 1.701000  -0.6904000     2.135000  
1 1 1 8  35 15 o 10.95000 2.163000  10.95000 2.163000  ?        ?         ?              ?         
1 1 1 8  35 16 o 6.859000 1.983000  5.462000 2.315000  8.256000 3.220000  -2.794000      3.966000  
1 1 1 8  35 17 o 5.726000 1.824000  4.580000 2.104000  6.871000 2.979000  -2.291000      3.647000  
1 1 1 8  35 18 o 20.61000 1.160000  19.27000 1.262000  21.95000 1.948000  -2.680000      2.321000  
1 1 1 8  35 19 o 5.551000 1.772000  5.389000 2.323000  5.713000 2.676000  -0.3240000     3.544000  
1 1 1 8  35 20 o 14.87000 1.605000  14.64000 1.637000  15.10000 2.761000  -0.4616000     3.210000  
1 1 1 8  35 21 o 36.50000 0.8969000 35.80000 0.9020000 37.20000 1.551000  -1.392000      1.794000  
1 1 1 8  35 22 o 5.158000 1.716000  4.452000 2.082000  5.865000 2.729000  -1.413000      3.433000  
1 1 1 8  35 23 o 34.53000 0.9238000 35.61000 0.9215000 33.44000 1.601000  2.166000       1.848000  
1 1 1 8  35 24 o 4.870000 1.657000  4.228000 2.049000  5.512000 2.605000  -1.284000      3.314000  
1 1 1 8  35 25 o 6.903000 2.085000  6.987000 2.930000  6.820000 2.966000  0.1667000      4.169000  
1 1 1 8  35 26 o 24.27000 1.909000  ?        ?         24.27000 1.909000  ?              ?         
1 1 1 8  36 1  o 7.532000 3.027000  7.532000 3.027000  ?        ?         ?              ?         
1 1 1 8  36 2  o 29.59000 1.143000  28.94000 1.499000  30.23000 1.727000  -1.292000      2.287000  
1 1 1 8  36 3  f 18.48000 1.591000  16.65000 2.265000  20.31000 2.235000  -3.662000      3.182000  
1 1 1 8  36 4  o 19.00000 2.338000  ?        ?         19.00000 2.338000  ?              ?         
1 1 1 8  36 5  o 13.39000 1.803000  10.93000 2.406000  15.84000 2.686000  -4.909000      3.606000  
1 1 1 8  36 6  o 15.56000 1.588000  14.53000 1.984000  16.58000 2.481000  -2.046000      3.177000  
1 1 1 8  36 7  f 7.968000 2.122000  7.463000 2.761000  8.472000 3.222000  -1.008000      4.243000  
1 1 1 8  36 8  o 6.484000 1.963000  6.484000 2.667000  6.484000 2.880000  -0.7057000E-04 3.926000  
1 1 1 8  36 9  o 9.445000 2.185000  9.341000 2.852000  9.549000 3.311000  -0.2082000     4.370000  
1 1 1 8  36 10 o 24.15000 1.185000  25.32000 1.354000  22.98000 1.946000  2.337000       2.371000  
1 1 1 8  36 11 o 56.75000 1.170000  55.45000 1.586000  58.05000 1.721000  -2.604000      2.340000  
1 1 1 8  36 12 f 9.153000 2.229000  9.411000 2.897000  8.895000 3.389000  0.5163000      4.458000  
1 1 1 8  36 13 o 24.13000 2.385000  24.13000 2.385000  ?        ?         ?              ?         
1 1 1 8  36 14 o 17.44000 1.715000  17.44000 1.715000  ?        ?         ?              ?         
1 1 1 8  36 15 o 12.01000 2.023000  12.91000 2.214000  11.11000 3.386000  1.801000       4.046000  
1 1 1 8  36 16 o 11.22000 1.981000  11.78000 2.080000  10.66000 3.373000  1.128000       3.963000  
1 1 1 8  36 17 o 5.985000 1.887000  5.058000 2.250000  6.912000 3.030000  -1.854000      3.774000  
1 1 1 8  36 18 o 9.412000 2.099000  9.039000 2.507000  9.785000 3.368000  -0.7468000     4.198000  
1 1 1 8  36 19 o 7.790000 2.048000  7.969000 2.592000  7.611000 3.171000  0.3577000      4.096000  
1 1 1 8  36 20 o 7.413000 2.072000  6.835000 2.577000  7.991000 3.245000  -1.156000      4.144000  
1 1 1 8  36 21 o 19.39000 1.277000  18.52000 1.386000  20.26000 2.146000  -1.742000      2.555000  
1 1 1 8  36 22 f 7.839000 2.081000  6.129000 2.501000  9.549000 3.328000  -3.419000      4.163000  
1 1 1 8  36 23 o 13.78000 2.048000  13.68000 2.739000  13.88000 3.045000  -0.1995000     4.096000  
1 1 1 8  36 24 o 9.372000 2.295000  9.688000 3.180000  9.055000 3.310000  0.6326000      4.590000  
1 1 1 8  37 6  o 9.444000 2.652000  9.444000 2.652000  ?        ?         ?              ?         
1 1 1 8  37 7  o 7.168000 1.998000  7.867000 2.742000  6.468000 2.907000  1.399000       3.997000  
1 1 1 8  37 8  o 17.50000 1.521000  18.63000 1.577000  16.37000 2.602000  2.261000       3.042000  
1 1 1 8  37 9  o 29.60000 1.048000  29.55000 1.205000  29.66000 1.714000  -0.1103000     2.095000  
1 1 1 8  37 10 o 12.20000 2.223000  12.49000 2.918000  11.91000 3.353000  0.5798000      4.445000  
1 1 1 8  37 11 f 9.726000 2.436000  8.134000 3.520000  11.32000 3.367000  -3.184000      4.872000  
1 1 1 8  37 12 o 37.75000 1.900000  37.75000 1.900000  ?        ?         ?              ?         
1 1 1 8  37 13 o 6.369000 2.702000  6.369000 2.702000  ?        ?         ?              ?         
1 1 1 8  37 14 o 12.94000 2.039000  14.23000 2.169000  11.65000 3.454000  2.584000       4.079000  
1 1 1 8  37 15 o 13.87000 1.892000  12.89000 2.409000  14.85000 2.917000  -1.963000      3.783000  
1 1 1 8  37 16 o 30.33000 1.042000  30.26000 1.213000  30.40000 1.694000  -0.1453000     2.083000  
1 1 1 8  37 17 o 13.99000 1.851000  13.40000 2.314000  14.57000 2.890000  -1.175000      3.702000  
1 1 1 8  37 18 o 28.24000 1.064000  28.72000 1.215000  27.76000 1.747000  0.9584000      2.128000  
1 1 1 8  37 19 o 17.35000 1.491000  16.96000 1.792000  17.73000 2.384000  -0.7722000     2.982000  
1 1 1 8  37 20 o 7.538000 1.971000  9.271000 2.868000  5.806000 2.704000  3.466000       3.941000  
1 1 1 8  37 21 o 8.083000 2.156000  8.169000 2.893000  7.996000 3.198000  0.1728000      4.312000  
1 1 1 8  37 22 o 21.06000 1.481000  21.16000 2.080000  20.96000 2.109000  0.2027000      2.962000  
1 1 1 8  37 23 o 7.840000 3.182000  ?        ?         7.840000 3.182000  ?              ?         
1 1 1 8  38 12 o 19.62000 1.649000  19.62000 1.649000  ?        ?         ?              ?         
1 1 1 8  38 13 o 19.39000 1.466000  19.53000 1.661000  19.24000 2.416000  0.2837000      2.932000  
1 1 1 8  38 14 o 23.95000 1.223000  25.08000 1.367000  22.82000 2.027000  2.262000       2.445000  
1 1 1 8  38 15 o 6.682000 2.025000  6.004000 2.602000  7.360000 3.104000  -1.356000      4.051000  
1 1 1 8  38 16 f 5.689000 1.839000  5.860000 2.586000  5.518000 2.616000  0.3423000      3.678000  
1 1 1 8  38 17 o 8.548000 2.179000  8.638000 2.942000  8.459000 3.215000  0.1794000      4.358000  
1 1 1 8  38 18 o 7.822000 2.142000  7.702000 2.908000  7.941000 3.145000  -0.2392000     4.284000  
1 1 1 8  38 19 o 15.57000 1.674000  15.70000 2.153000  15.44000 2.565000  0.2649000      3.349000  
1 1 1 8  38 20 o 11.43000 2.322000  13.37000 3.234000  9.496000 3.334000  3.874000       4.645000  
1 1 1 8  38 21 o 6.993000 2.128000  8.117000 3.281000  5.869000 2.711000  2.248000       4.256000  
1 1 1 8  38 22 o 9.954000 3.324000  ?        ?         9.954000 3.324000  ?              ?         
1 1 1 9  0  1  o 162.6000 1.923000  162.6000 1.923000  162.6000 1.923000  0.000000       0.000000  
1 1 1 9  0  2  o 334.7000 3.922000  334.7000 3.922000  334.7000 3.922000  0.000000       0.000000  
1 1 1 9  0  3  o 99.34000 1.208000  99.34000 1.208000  99.34000 1.208000  -0.000000      0.000000  
1 1 1 9  0  4  o 465.7000 5.450000  465.7000 5.450000  465.7000 5.450000  0.000000       0.000000  
1 1 1 9  0  5  o 160.3000 1.894000  160.3000 1.894000  160.3000 1.894000  -0.000000      0.000000  
1 1 1 9  0  6  o 377.7000 4.425000  377.7000 4.425000  377.7000 4.425000  -0.000000      0.000000  
1 1 1 9  0  7  o 16.23000 1.848000  16.23000 1.848000  16.23000 1.848000  -0.000000      0.000000  
1 1 1 9  0  8  o 653.4000 7.659000  653.4000 7.659000  653.4000 7.659000  0.000000       0.000000  
1 1 1 9  0  9  o 428.6000 5.015000  428.6000 5.015000  428.6000 5.015000  0.000000       0.000000  
1 1 1 9  0  10 o 95.34000 1.162000  95.34000 1.162000  95.34000 1.162000  -0.000000      0.000000  
1 1 1 9  0  11 o 385.8000 4.515000  385.8000 4.515000  385.8000 4.515000  -0.000000      0.000000  
1 1 1 9  0  12 o 317.4000 3.718000  317.4000 3.718000  317.4000 3.718000  -0.000000      0.000000  
1 1 1 9  0  13 o 210.8000 2.477000  210.8000 2.477000  210.8000 2.477000  0.000000       0.000000  
1 1 1 9  0  14 o 171.9000 2.026000  171.9000 2.026000  171.9000 2.026000  0.000000       0.000000  
1 1 1 9  0  15 o 60.68000 0.8035000 60.68000 0.8035000 60.68000 0.8035000 0.000000       0.000000  
1 1 1 9  0  16 o 103.7000 1.247000  103.7000 1.247000  103.7000 1.247000  -0.000000      0.000000  
1 1 1 9  0  17 o 73.14000 0.9191000 73.14000 0.9191000 73.14000 0.9191000 0.000000       0.000000  
1 1 1 9  0  18 f 139.7000 1.656000  139.7000 1.656000  139.7000 1.656000  -0.000000      0.000000  
1 1 1 9  0  19 o 319.1000 4.321000  319.1000 4.321000  319.1000 4.321000  -0.000000      0.000000  
1 1 1 9  0  20 o 130.2000 1.786000  130.2000 1.786000  130.2000 1.786000  -0.000000      0.000000  
1 1 1 9  0  21 o 3.694000 2.210000  3.694000 2.210000  3.694000 2.210000  0.000000       0.000000  
1 1 1 9  0  22 o 283.6000 3.326000  283.6000 3.326000  283.6000 3.326000  0.000000       0.000000  
1 1 1 9  0  23 o 38.46000 0.8007000 38.46000 0.8007000 38.46000 0.8007000 -0.000000      0.000000  
1 1 1 9  0  24 o 42.21000 0.7736000 42.21000 0.7736000 42.21000 0.7736000 0.000000       0.000000  
1 1 1 9  0  25 o 31.07000 0.7792000 31.07000 0.7792000 31.07000 0.7792000 -0.000000      0.000000  
1 1 1 9  0  26 o 52.25000 0.8792000 52.25000 0.8792000 52.25000 0.8792000 -0.000000      0.000000  
1 1 1 9  0  27 o 117.7000 1.411000  117.7000 1.411000  117.7000 1.411000  -0.000000      0.000000  
1 1 1 9  0  28 f 108.7000 1.534000  108.7000 1.534000  108.7000 1.534000  0.000000       0.000000  
1 1 1 9  0  29 f 82.91000 1.473000  82.91000 1.473000  82.91000 1.473000  -0.000000      0.000000  
1 1 1 9  0  30 o 89.16000 1.268000  89.16000 1.268000  89.16000 1.268000  0.000000       0.000000  
1 1 1 9  0  32 o 31.33000 0.9934000 31.33000 0.9934000 31.33000 0.9934000 0.000000       0.000000  
1 1 1 9  0  33 o 17.72000 1.122000  17.72000 1.122000  17.72000 1.122000  0.000000       0.000000  
1 1 1 9  0  34 o 11.49000 3.136000  11.49000 3.136000  11.49000 3.136000  -0.000000      0.000000  
1 1 1 9  0  35 f 60.68000 1.233000  60.68000 1.233000  60.68000 1.233000  0.000000       0.000000  
1 1 1 9  0  36 o 10.04000 2.558000  10.04000 2.558000  10.04000 2.558000  0.000000       0.000000  
1 1 1 9  0  37 o 23.14000 0.8389000 23.14000 0.8389000 23.14000 0.8389000 0.000000       0.000000  
1 1 1 9  0  38 o 102.9000 1.442000  102.9000 1.442000  102.9000 1.442000  -0.000000      0.000000  
1 1 1 9  0  39 o 109.2000 1.320000  109.2000 1.320000  109.2000 1.320000  0.000000       0.000000  
1 1 1 9  0  40 o 41.61000 0.7251000 41.61000 0.7251000 41.61000 0.7251000 0.000000       0.000000  
1 1 1 9  0  41 o 22.10000 0.8800000 22.10000 0.8800000 22.10000 0.8800000 -0.000000      0.000000  
1 1 1 9  0  42 o 29.31000 0.7505000 29.31000 0.7505000 29.31000 0.7505000 0.000000       0.000000  
1 1 1 9  0  43 o 27.22000 0.7729000 27.22000 0.7729000 27.22000 0.7729000 0.000000       0.000000  
1 1 1 9  0  44 o 41.49000 0.7230000 41.49000 0.7230000 41.49000 0.7230000 0.000000       0.000000  
1 1 1 9  0  45 o 16.91000 1.122000  16.91000 1.122000  16.91000 1.122000  -0.000000      0.000000  
1 1 1 9  0  46 o 6.898000 2.751000  6.898000 2.751000  6.898000 2.751000  0.000000       0.000000  
1 1 1 9  0  47 o 15.32000 1.299000  15.32000 1.299000  15.32000 1.299000  -0.000000      0.000000  
1 1 1 9  0  48 f 60.59000 0.8611000 60.59000 0.8611000 60.59000 0.8611000 0.000000       0.000000  
1 1 1 9  0  49 f 19.34000 1.434000  19.34000 1.434000  19.34000 1.434000  0.000000       0.000000  
1 1 1 9  0  50 o 30.67000 0.8250000 30.67000 0.8250000 30.67000 0.8250000 0.000000       0.000000  
1 1 1 9  0  51 o 18.59000 1.830000  18.59000 1.830000  18.59000 1.830000  -0.000000      0.000000  
1 1 1 9  0  52 o 18.93000 1.208000  18.93000 1.208000  18.93000 1.208000  0.000000       0.000000  
1 1 1 9  0  53 o 19.12000 1.154000  19.12000 1.154000  19.12000 1.154000  0.000000       0.000000  
1 1 1 9  0  54 o 36.86000 0.8037000 36.86000 0.8037000 36.86000 0.8037000 0.000000       0.000000  
1 1 1 9  0  55 o 58.77000 0.8639000 58.77000 0.8639000 58.77000 0.8639000 -0.000000      0.000000  
1 1 1 9  0  56 o 5.561000 2.931000  5.561000 2.931000  5.561000 2.931000  0.000000       0.000000  
1 1 1 9  0  57 o 17.78000 1.295000  17.78000 1.295000  17.78000 1.295000  -0.000000      0.000000  
1 1 1 9  0  58 o 22.82000 1.024000  22.82000 1.024000  22.82000 1.024000  0.000000       0.000000  
1 1 1 9  0  59 o 3.518000 2.332000  3.518000 2.332000  3.518000 2.332000  -0.000000      0.000000  
1 1 1 9  0  60 o 29.51000 1.067000  29.51000 1.067000  29.51000 1.067000  0.000000       0.000000  
1 1 1 9  0  61 o 19.22000 1.617000  19.22000 1.617000  19.22000 1.617000  0.000000       0.000000  
1 1 1 9  1  0  o 333.9000 3.916000  333.9000 3.916000  333.9000 3.916000  -0.000000      0.000000  
1 1 1 9  1  1  o 198.4000 1.782000  196.4000 2.674000  200.3000 2.356000  -3.939000      3.564000  
1 1 1 9  1  2  o 299.3000 2.675000  296.3000 4.011000  302.4000 3.541000  -6.063000      5.350000  
1 1 1 9  1  3  o 151.1000 1.264000  149.3000 1.769000  152.8000 1.807000  -3.528000      2.529000  
1 1 1 9  1  4  o 209.8000 1.743000  209.0000 2.456000  210.6000 2.475000  -1.532000      3.487000  
1 1 1 9  1  5  o 324.8000 2.690000  323.5000 3.790000  326.1000 3.818000  -2.546000      5.379000  
1 1 1 9  1  6  f 207.3000 1.723000  206.0000 2.421000  208.6000 2.453000  -2.595000      3.446000  
1 1 1 9  1  7  o 281.5000 2.332000  280.9000 3.292000  282.0000 3.305000  -1.052000      4.664000  
1 1 1 9  1  8  o 228.4000 1.895000  227.9000 2.674000  229.0000 2.687000  -1.111000      3.791000  
1 1 1 9  1  9  o 329.7000 2.730000  330.1000 3.863000  329.4000 3.857000  0.6672000      5.459000  
1 1 1 9  1  10 o 308.2000 2.554000  307.8000 3.606000  308.7000 3.618000  -0.8833000     5.108000  
1 1 1 9  1  11 o 218.6000 1.815000  218.8000 2.569000  218.4000 2.565000  0.3898000      3.630000  
1 1 1 9  1  12 o 166.5000 1.388000  165.6000 1.952000  167.4000 1.974000  -1.864000      2.776000  
1 1 1 9  1  13 o 286.0000 2.370000  286.6000 3.360000  285.3000 3.343000  1.323000       4.740000  
1 1 1 9  1  14 o 178.7000 1.488000  178.4000 2.100000  179.0000 2.107000  -0.6611000     2.975000  
1 1 1 9  1  15 o 132.6000 1.112000  131.5000 1.560000  133.7000 1.586000  -2.235000      2.225000  
1 1 1 9  1  16 o 87.88000 0.7594000 88.77000 1.083000  86.99000 1.064000  1.783000       1.519000  
1 1 1 9  1  17 o 132.7000 1.113000  132.1000 1.568000  133.3000 1.582000  -1.134000      2.227000  
1 1 1 9  1  18 o 157.4000 1.314000  156.7000 1.849000  158.1000 1.867000  -1.368000      2.627000  
1 1 1 9  1  19 o 85.55000 0.7672000 85.39000 0.9343000 85.72000 1.217000  -0.3355000     1.534000  
1 1 1 9  1  20 o 33.31000 0.4580000 33.20000 0.6430000 33.42000 0.6524000 -0.2198000     0.9161000 
1 1 1 9  1  21 o 117.5000 0.9902000 118.3000 1.410000  116.6000 1.391000  1.643000       1.980000  
1 1 1 9  1  22 o 41.71000 0.6504000 40.42000 0.8901000 42.99000 0.9486000 -2.566000      1.301000  
1 1 1 9  1  23 o 107.0000 0.9081000 107.4000 1.289000  106.7000 1.280000  0.6918000      1.816000  
1 1 1 9  1  24 o 141.6000 1.186000  141.7000 1.679000  141.6000 1.677000  0.1176000      2.373000  
1 1 1 9  1  25 o 119.1000 1.006000  118.0000 1.410000  120.2000 1.435000  -2.238000      2.011000  
1 1 1 9  1  26 o 89.72000 0.9563000 89.45000 1.100000  89.98000 1.565000  -0.5260000     1.913000  
1 1 1 9  1  27 o 76.19000 0.7926000 75.87000 1.129000  76.52000 1.113000  -0.6451000     1.585000  
1 1 1 9  1  28 f 66.70000 0.7766000 66.85000 1.275000  66.55000 0.8869000 0.3027000      1.553000  
1 1 1 9  1  29 f 95.65000 0.8265000 95.38000 1.167000  95.93000 1.170000  -0.5501000     1.653000  
1 1 1 9  1  30 o 67.23000 0.7662000 67.52000 1.255000  66.94000 0.8797000 0.5817000      1.532000  
1 1 1 9  1  31 o 55.31000 0.9044000 56.00000 1.630000  54.62000 0.7833000 1.380000       1.809000  
1 1 1 9  1  32 o 68.67000 0.9795000 68.28000 0.8917000 69.05000 1.744000  -0.7644000     1.959000  
1 1 1 9  1  33 o 48.09000 0.8367000 45.34000 0.8639000 50.85000 1.433000  -5.515000      1.673000  
1 1 1 9  1  34 o 83.41000 0.8570000 84.59000 1.231000  82.24000 1.193000  2.351000       1.714000  
1 1 1 9  1  35 o 64.48000 0.7249000 64.93000 1.019000  64.03000 1.031000  0.9084000      1.450000  
1 1 1 9  1  36 o 65.54000 0.6744000 64.45000 0.8659000 66.63000 1.034000  -2.174000      1.349000  
1 1 1 9  1  37 o 59.97000 0.6306000 61.36000 0.8322000 58.59000 0.9475000 2.772000       1.261000  
1 1 1 9  1  38 o 72.10000 0.6557000 73.02000 0.9359000 71.19000 0.9186000 1.835000       1.311000  
1 1 1 9  1  39 o 21.95000 0.7506000 22.85000 1.049000  21.05000 1.074000  1.799000       1.501000  
1 1 1 9  1  40 o 23.59000 0.5919000 24.68000 0.8079000 22.50000 0.8652000 2.176000       1.184000  
1 1 1 9  1  41 o 59.52000 0.5771000 59.48000 0.8143000 59.57000 0.8179000 -0.8918000E-01 1.154000  
1 1 1 9  1  42 f 31.55000 0.5675000 32.04000 0.8631000 31.06000 0.7370000 0.9780000      1.135000  
1 1 1 9  1  43 o 17.37000 0.7657000 18.03000 1.054000  16.70000 1.111000  1.321000       1.531000  
1 1 1 9  1  44 o 39.00000 0.5100000 38.41000 0.7238000 39.59000 0.7186000 -1.173000      1.020000  
1 1 1 9  1  45 f 19.90000 0.6988000 19.24000 1.021000  20.56000 0.9543000 -1.326000      1.398000  
1 1 1 9  1  46 o 10.67000 1.278000  10.53000 1.841000  10.82000 1.775000  -0.2914000     2.557000  
1 1 1 9  1  47 o 6.888000 1.631000  7.478000 2.311000  6.297000 2.301000  1.181000       3.261000  
1 1 1 9  1  48 o 45.10000 0.6397000 45.00000 1.022000  45.21000 0.7699000 -0.2072000     1.279000  
1 1 1 9  1  49 o 40.50000 0.6261000 40.86000 0.8382000 40.15000 0.9303000 0.7066000      1.252000  
1 1 1 9  1  50 o 45.39000 0.8580000 45.24000 0.9215000 45.55000 1.448000  -0.3033000     1.716000  
1 1 1 9  1  51 o 9.018000 1.714000  9.078000 2.533000  8.957000 2.310000  0.1205000      3.428000  
1 1 1 9  1  52 o 51.10000 0.6724000 50.71000 0.9380000 51.50000 0.9636000 -0.7833000     1.345000  
1 1 1 9  1  53 o 17.46000 0.9058000 17.02000 1.288000  17.90000 1.273000  -0.8833000     1.812000  
1 1 1 9  1  54 o 5.655000 1.631000  4.875000 2.164000  6.434000 2.440000  -1.559000      3.261000  
1 1 1 9  1  55 o 9.989000 1.548000  10.49000 2.069000  9.486000 2.304000  1.006000       3.097000  
1 1 1 9  1  56 o 11.25000 1.457000  12.60000 1.810000  9.903000 2.284000  2.695000       2.914000  
1 1 1 9  1  57 o 29.95000 0.6286000 29.80000 0.8908000 30.09000 0.8873000 -0.2865000     1.257000  
1 1 1 9  1  58 o 14.69000 1.063000  14.75000 1.480000  14.62000 1.526000  0.1298000      2.126000  
1 1 1 9  1  59 o 20.66000 0.9044000 20.02000 1.421000  21.29000 1.119000  -1.265000      1.809000  
1 1 1 9  1  60 o 30.17000 0.7509000 29.41000 1.203000  30.94000 0.8989000 -1.528000      1.502000  
1 1 1 9  1  61 o 9.095000 2.066000  10.29000 2.671000  7.900000 3.152000  2.390000       4.131000  
1 1 1 9  1  62 o 8.611000 2.290000  9.734000 3.327000  7.487000 3.147000  2.247000       4.580000  
1 1 1 9  2  0  o 521.3000 6.100000  521.3000 6.100000  521.3000 6.100000  0.000000       0.000000  
1 1 1 9  2  1  o 134.7000 1.385000  134.0000 2.255000  135.4000 1.611000  -1.433000      2.771000  
1 1 1 9  2  2  o 203.4000 1.824000  201.4000 2.736000  205.4000 2.413000  -4.050000      3.648000  
1 1 1 9  2  3  o 284.0000 2.541000  281.8000 3.818000  286.3000 3.354000  -4.505000      5.082000  
1 1 1 9  2  4  o 663.7000 5.505000  658.3000 7.723000  669.1000 7.846000  -10.78000      11.01000  
1 1 1 9  2  5  o 311.6000 2.582000  308.6000 3.620000  314.6000 3.684000  -5.962000      5.165000  
1 1 1 9  2  6  o 310.1000 2.568000  309.2000 3.622000  311.0000 3.642000  -1.710000      5.136000  
1 1 1 9  2  7  o 325.8000 2.698000  326.2000 3.820000  325.4000 3.811000  0.7871000      5.396000  
1 1 1 9  2  8  o 176.5000 1.470000  176.0000 2.072000  177.0000 2.086000  -1.017000      2.941000  
1 1 1 9  2  9  o 97.93000 0.8422000 98.46000 1.196000  97.39000 1.186000  1.076000       1.684000  
1 1 1 9  2  10 o 80.02000 0.7072000 78.90000 0.9874000 81.15000 1.013000  -2.249000      1.414000  
1 1 1 9  2  11 o 49.57000 0.6106000 48.86000 0.8581000 50.28000 0.8689000 -1.421000      1.221000  
1 1 1 9  2  12 o 111.7000 0.9462000 112.6000 1.348000  110.8000 1.328000  1.747000       1.892000  
1 1 1 9  2  13 o 165.4000 1.380000  165.4000 1.951000  165.5000 1.952000  -0.9402000E-01 2.759000  
1 1 1 9  2  14 o 100.1000 0.8547000 99.23000 1.198000  101.1000 1.219000  -1.824000      1.709000  
1 1 1 9  2  15 o 169.2000 1.410000  168.8000 1.989000  169.6000 1.998000  -0.7915000     2.819000  
1 1 1 9  2  16 o 266.1000 2.206000  266.0000 3.118000  266.2000 3.122000  -0.2651000     4.413000  
1 1 1 9  2  17 o 97.30000 0.8322000 97.77000 1.182000  96.83000 1.172000  0.9403000      1.664000  
1 1 1 9  2  18 o 58.02000 0.6305000 56.39000 0.8696000 59.66000 0.9133000 -3.270000      1.261000  
1 1 1 9  2  19 o 160.4000 1.383000  160.4000 1.691000  160.5000 2.188000  -0.1139000     2.766000  
1 1 1 9  2  20 o 186.7000 1.607000  185.7000 1.955000  187.6000 2.551000  -1.894000      3.214000  
1 1 1 9  2  21 o 75.78000 0.6672000 75.34000 0.9395000 76.21000 0.9478000 -0.8739000     1.334000  
1 1 1 9  2  22 o 46.16000 0.5295000 45.20000 0.6827000 47.12000 0.8097000 -1.923000      1.059000  
1 1 1 9  2  23 o 82.21000 0.7160000 83.12000 1.023000  81.29000 1.002000  1.828000       1.432000  
1 1 1 9  2  24 o 100.5000 1.049000  101.3000 1.224000  99.57000 1.705000  1.762000       2.098000  
1 1 1 9  2  25 o 78.89000 0.7509000 79.31000 1.138000  78.47000 0.9793000 0.8410000      1.502000  
1 1 1 9  2  26 o 109.3000 1.004000  109.9000 1.525000  108.7000 1.307000  1.251000       2.008000  
1 1 1 9  2  27 o 224.0000 1.863000  223.6000 2.630000  224.3000 2.638000  -0.6704000     3.725000  
1 1 1 9  2  28 o 14.25000 1.299000  17.59000 1.732000  10.92000 1.936000  6.670000       2.598000  
1 1 1 9  2  29 o 72.70000 0.8014000 71.95000 1.302000  73.44000 0.9346000 -1.492000      1.603000  
1 1 1 9  2  30 o 60.06000 0.7067000 60.37000 1.155000  59.74000 0.8140000 0.6371000      1.413000  
1 1 1 9  2  31 o 94.23000 0.8156000 94.55000 1.158000  93.91000 1.149000  0.6446000      1.631000  
1 1 1 9  2  32 o 82.57000 0.9461000 81.40000 1.184000  83.75000 1.476000  -2.353000      1.892000  
1 1 1 9  2  33 o 131.5000 1.940000  127.5000 2.160000  135.4000 3.222000  -7.858000      3.879000  
1 1 1 9  2  34 o 72.83000 0.8037000 73.79000 0.9552000 71.87000 1.293000  1.929000       1.607000  
1 1 1 9  2  35 o 74.94000 0.8046000 74.94000 1.140000  74.94000 1.136000  0.1434000E-02  1.609000  
1 1 1 9  2  36 o 39.57000 0.6026000 38.38000 0.8383000 40.76000 0.8659000 -2.381000      1.205000  
1 1 1 9  2  37 o 89.86000 0.9742000 89.28000 1.104000  90.44000 1.606000  -1.153000      1.948000  
1 1 1 9  2  38 o 80.49000 0.7156000 79.40000 0.9990000 81.57000 1.025000  -2.168000      1.431000  
1 1 1 9  2  39 o 83.15000 0.7350000 83.62000 1.043000  82.68000 1.036000  0.9411000      1.470000  
1 1 1 9  2  40 o 46.00000 0.5147000 46.12000 0.7259000 45.89000 0.7298000 0.2292000      1.029000  
1 1 1 9  2  41 o 16.85000 0.7697000 16.88000 1.072000  16.81000 1.104000  0.7468000E-01  1.539000  
1 1 1 9  2  42 o 32.98000 0.5166000 32.90000 0.7316000 33.06000 0.7296000 -0.1572000     1.033000  
1 1 1 9  2  43 o 11.28000 1.180000  10.44000 1.804000  12.11000 1.522000  -1.668000      2.361000  
1 1 1 9  2  44 o 34.01000 0.5665000 33.97000 0.8629000 34.05000 0.7344000 -0.8527000E-01 1.133000  
1 1 1 9  2  45 o 17.36000 0.7936000 18.37000 1.063000  16.35000 1.179000  2.015000       1.587000  
1 1 1 9  2  46 o 9.393000 1.413000  11.60000 1.651000  7.182000 2.293000  4.421000       2.825000  
1 1 1 9  2  47 o 14.28000 1.107000  14.89000 1.675000  13.67000 1.447000  1.227000       2.213000  
1 1 1 9  2  48 o 7.427000 1.681000  7.153000 2.418000  7.702000 2.337000  -0.5492000     3.363000  
1 1 1 9  2  49 o 15.57000 1.135000  15.57000 1.646000  15.56000 1.563000  0.8624000E-02  2.269000  
1 1 1 9  2  50 o 31.85000 0.6917000 31.46000 0.9654000 32.24000 0.9908000 -0.7765000     1.383000  
1 1 1 9  2  51 o 60.60000 0.7388000 60.67000 0.8647000 60.53000 1.198000  0.1403000      1.478000  
1 1 1 9  2  52 f 23.39000 0.7708000 23.37000 1.171000  23.40000 1.003000  -0.2969000E-01 1.542000  
1 1 1 9  2  53 o 31.03000 0.7185000 31.68000 0.9843000 30.38000 1.047000  1.299000       1.437000  
1 1 1 9  2  54 o 9.066000 1.675000  8.766000 2.383000  9.365000 2.354000  -0.5994000     3.350000  
1 1 1 9  2  55 o 9.130000 1.642000  10.01000 2.183000  8.254000 2.454000  1.753000       3.284000  
1 1 1 9  2  56 o 41.55000 0.5760000 41.65000 0.8111000 41.46000 0.8179000 0.1916000      1.152000  
1 1 1 9  2  57 o 9.881000 1.617000  10.82000 2.114000  8.940000 2.448000  1.882000       3.234000  
1 1 1 9  2  58 o 15.55000 1.042000  16.07000 1.429000  15.02000 1.517000  1.057000       2.084000  
1 1 1 9  2  59 o 14.94000 1.298000  14.88000 2.067000  15.00000 1.569000  -0.1184000     2.595000  
1 1 1 9  2  60 f 22.93000 0.9027000 21.83000 1.475000  24.03000 1.041000  -2.202000      1.805000  
1 1 1 9  2  61 o 7.588000 1.974000  6.481000 2.856000  8.696000 2.726000  -2.215000      3.948000  
1 1 1 9  2  62 o 10.34000 2.298000  11.51000 3.124000  9.180000 3.371000  2.330000       4.596000  
1 1 1 9  3  0  o 267.8000 3.141000  267.8000 3.141000  267.8000 3.141000  0.000000       0.000000  
1 1 1 9  3  1  o 166.4000 1.390000  166.0000 1.963000  166.9000 1.969000  -0.8569000     2.780000  
1 1 1 9  3  2  o 288.5000 2.579000  284.9000 3.856000  292.2000 3.425000  -7.334000      5.158000  
1 1 1 9  3  3  o 161.4000 1.457000  160.0000 2.190000  162.8000 1.922000  -2.777000      2.914000  
1 1 1 9  3  4  o 149.5000 1.351000  147.5000 2.021000  151.4000 1.792000  -3.873000      2.701000  
1 1 1 9  3  5  o 240.6000 2.154000  238.9000 3.237000  242.4000 2.843000  -3.537000      4.309000  
1 1 1 9  3  6  o 403.5000 3.342000  399.7000 4.681000  407.4000 4.770000  -7.648000      6.683000  
1 1 1 9  3  7  o 177.7000 1.480000  177.0000 2.084000  178.5000 2.102000  -1.513000      2.960000  
1 1 1 9  3  8  o 214.7000 1.783000  214.6000 2.519000  214.8000 2.523000  -0.2289000     3.565000  
1 1 1 9  3  9  o 244.5000 2.027000  242.2000 2.839000  246.8000 2.895000  -4.632000      4.055000  
1 1 1 9  3  10 o 169.5000 1.413000  169.9000 2.002000  169.0000 1.993000  0.8362000      2.826000  
1 1 1 9  3  11 o 74.09000 0.7658000 76.36000 1.111000  71.82000 1.055000  4.541000       1.532000  
1 1 1 9  3  12 o 137.2000 1.150000  137.3000 1.627000  137.0000 1.624000  0.2660000      2.299000  
1 1 1 9  3  13 o 51.19000 0.5225000 50.94000 0.7401000 51.44000 0.7378000 -0.4938000     1.045000  
1 1 1 9  3  14 o 210.9000 1.753000  210.2000 2.471000  211.6000 2.486000  -1.317000      3.505000  
1 1 1 9  3  15 o 204.7000 1.701000  204.1000 2.397000  205.3000 2.413000  -1.261000      3.401000  
1 1 1 9  3  16 o 122.4000 1.031000  122.4000 1.456000  122.4000 1.459000  -0.8672000E-01 2.061000  
1 1 1 9  3  17 o 223.8000 2.008000  223.6000 2.626000  223.9000 3.038000  -0.2612000     4.016000  
1 1 1 9  3  18 o 121.6000 1.057000  122.6000 1.306000  120.5000 1.663000  2.135000       2.114000  
1 1 1 9  3  19 o 79.81000 0.8060000 82.69000 1.169000  76.93000 1.110000  5.762000       1.612000  
1 1 1 9  3  20 o 103.5000 0.9132000 102.0000 1.099000  104.9000 1.459000  -2.926000      1.826000  
1 1 1 9  3  21 o 101.4000 0.9356000 100.6000 1.214000  102.2000 1.424000  -1.537000      1.871000  
1 1 1 9  3  22 o 11.24000 1.230000  12.69000 1.258000  9.790000 2.114000  2.903000       2.460000  
1 1 1 9  3  23 o 76.10000 0.7247000 75.97000 1.095000  76.23000 0.9498000 -0.2677000     1.449000  
1 1 1 9  3  24 o 92.43000 0.7956000 92.53000 1.128000  92.33000 1.122000  0.1987000      1.591000  
1 1 1 9  3  25 o 71.84000 0.6995000 72.08000 1.067000  71.60000 0.9045000 0.4814000      1.399000  
1 1 1 9  3  26 o 122.3000 1.032000  122.4000 1.462000  122.1000 1.457000  0.3146000      2.064000  
1 1 1 9  3  27 o 88.53000 0.7739000 88.79000 1.099000  88.27000 1.090000  0.5177000      1.548000  
1 1 1 9  3  28 o 53.80000 0.6749000 53.37000 1.100000  54.23000 0.7826000 -0.8636000     1.350000  
1 1 1 9  3  29 o 109.0000 1.137000  108.9000 1.856000  109.1000 1.314000  -0.2083000     2.274000  
1 1 1 9  3  30 o 76.77000 0.6863000 76.21000 0.9672000 77.33000 0.9740000 -1.112000      1.373000  
1 1 1 9  3  31 o 60.57000 0.6766000 60.64000 0.9649000 60.49000 0.9487000 0.1481000      1.353000  
1 1 1 9  3  32 o 75.59000 0.7881000 75.89000 1.126000  75.30000 1.103000  0.5888000      1.576000  
1 1 1 9  3  33 o 112.8000 1.041000  112.2000 1.352000  113.5000 1.583000  -1.360000      2.082000  
1 1 1 9  3  34 o 29.74000 0.7387000 29.60000 0.9638000 29.89000 1.120000  -0.2955000     1.477000  
1 1 1 9  3  35 o 53.38000 0.7932000 53.43000 1.135000  53.34000 1.108000  0.8711000E-01  1.586000  
1 1 1 9  3  36 o 57.06000 0.7355000 55.81000 1.139000  58.30000 0.9309000 -2.492000      1.471000  
1 1 1 9  3  37 o 43.28000 0.5958000 42.93000 0.8244000 43.62000 0.8605000 -0.6867000     1.192000  
1 1 1 9  3  38 o 22.98000 0.6809000 23.31000 0.8534000 22.64000 1.061000  0.6655000      1.362000  
1 1 1 9  3  39 o 24.62000 0.5769000 24.58000 0.8105000 24.66000 0.8213000 -0.8218000E-01 1.154000  
1 1 1 9  3  40 f 24.36000 0.5824000 24.04000 0.8302000 24.68000 0.8170000 -0.6443000     1.165000  
1 1 1 9  3  41 o 39.70000 0.5071000 39.21000 0.7157000 40.18000 0.7186000 -0.9681000     1.014000  
1 1 1 9  3  42 o 63.89000 0.6059000 63.01000 0.8485000 64.77000 0.8651000 -1.763000      1.212000  
1 1 1 9  3  43 o 72.56000 0.6634000 72.77000 0.9417000 72.34000 0.9346000 0.4241000      1.327000  
1 1 1 9  3  44 o 32.63000 0.5272000 31.98000 0.7505000 33.27000 0.7407000 -1.295000      1.054000  
1 1 1 9  3  45 o 42.44000 0.5219000 42.46000 0.7411000 42.43000 0.7351000 0.2777000E-01  1.044000  
1 1 1 9  3  46 o 29.66000 0.6573000 28.89000 1.055000  30.42000 0.7839000 -1.532000      1.315000  
1 1 1 9  3  47 f 53.11000 0.5980000 53.62000 0.8961000 52.61000 0.7921000 1.010000       1.196000  
1 1 1 9  3  48 o 17.10000 1.013000  16.85000 1.505000  17.36000 1.355000  -0.5056000     2.025000  
1 1 1 9  3  49 o 31.13000 0.6758000 31.39000 0.9737000 30.86000 0.9375000 0.5309000      1.352000  
1 1 1 9  3  50 o 9.401000 1.551000  10.25000 2.042000  8.555000 2.335000  1.692000       3.102000  
1 1 1 9  3  51 o 17.77000 0.9741000 17.94000 1.191000  17.60000 1.542000  0.3357000      1.948000  
1 1 1 9  3  52 o 30.61000 0.6163000 30.93000 0.8290000 30.30000 0.9122000 0.6303000      1.233000  
1 1 1 9  3  53 o 18.02000 0.9653000 18.14000 1.451000  17.91000 1.274000  0.2320000      1.931000  
1 1 1 9  3  54 o 25.27000 0.8095000 25.10000 1.121000  25.44000 1.168000  -0.3471000     1.619000  
1 1 1 9  3  55 o 11.41000 1.394000  12.90000 1.719000  9.925000 2.195000  2.972000       2.788000  
1 1 1 9  3  56 o 16.30000 0.9857000 16.79000 1.335000  15.82000 1.450000  0.9677000      1.971000  
1 1 1 9  3  57 o 7.503000 1.737000  6.867000 2.452000  8.139000 2.462000  -1.272000      3.475000  
1 1 1 9  3  58 o 9.923000 1.775000  10.42000 2.673000  9.423000 2.336000  0.9998000      3.550000  
1 1 1 9  3  59 o 19.54000 0.9719000 20.01000 1.529000  19.07000 1.200000  0.9404000      1.944000  
1 1 1 9  3  60 o 12.46000 1.949000  13.19000 3.118000  11.72000 2.338000  1.472000       3.897000  
1 1 1 9  3  61 o 7.449000 2.072000  6.893000 3.026000  8.004000 2.832000  -1.111000      4.144000  
1 1 1 9  3  62 o 20.70000 1.514000  21.12000 2.088000  20.28000 2.192000  0.8452000      3.027000  
1 1 1 9  4  0  o 110.9000 1.336000  110.9000 1.336000  110.9000 1.336000  0.000000       0.000000  
1 1 1 9  4  1  f 253.4000 2.102000  251.8000 2.953000  255.1000 2.991000  -3.243000      4.203000  
1 1 1 9  4  2  o 125.8000 1.063000  123.4000 1.477000  128.3000 1.529000  -4.921000      2.125000  
1 1 1 9  4  3  o 48.94000 0.5962000 48.26000 0.9037000 49.63000 0.7778000 -1.361000      1.192000  
1 1 1 9  4  4  f 180.0000 1.619000  179.6000 2.444000  180.4000 2.124000  -0.8131000     3.238000  
1 1 1 9  4  5  f 133.7000 1.214000  133.0000 1.829000  134.4000 1.597000  -1.480000      2.428000  
1 1 1 9  4  6  o 359.1000 3.212000  359.4000 4.862000  358.8000 4.200000  0.6454000      6.425000  
1 1 1 9  4  7  f 168.4000 1.405000  166.3000 1.964000  170.5000 2.010000  -4.149000      2.810000  
1 1 1 9  4  8  o 196.6000 1.635000  195.0000 2.291000  198.3000 2.334000  -3.360000      3.271000  
1 1 1 9  4  9  o 96.14000 0.8269000 96.30000 1.172000  95.98000 1.167000  0.3175000      1.654000  
1 1 1 9  4  10 o 222.5000 1.846000  225.2000 2.641000  219.8000 2.581000  5.310000       3.693000  
1 1 1 9  4  11 o 39.64000 0.5701000 39.18000 0.8167000 40.10000 0.7957000 -0.9189000     1.140000  
1 1 1 9  4  12 o 323.6000 2.681000  323.0000 3.784000  324.1000 3.799000  -1.125000      5.362000  
1 1 1 9  4  13 o 102.8000 0.8752000 102.4000 1.233000  103.1000 1.242000  -0.6493000     1.750000  
1 1 1 9  4  14 o 303.9000 2.519000  303.5000 3.558000  304.4000 3.566000  -0.8839000     5.038000  
1 1 1 9  4  15 o 42.99000 0.6272000 40.20000 0.9565000 45.78000 0.8115000 -5.578000      1.254000  
1 1 1 9  4  16 o 112.7000 1.031000  111.5000 1.333000  114.0000 1.574000  -2.515000      2.063000  
1 1 1 9  4  17 o 61.22000 0.5862000 61.04000 0.7125000 61.40000 0.9311000 -0.3601000     1.172000  
1 1 1 9  4  18 o 104.1000 0.9179000 102.2000 1.098000  106.1000 1.471000  -3.864000      1.836000  
1 1 1 9  4  19 o 211.6000 1.824000  208.4000 2.191000  214.8000 2.917000  -6.438000      3.648000  
1 1 1 9  4  20 o 228.5000 2.254000  227.3000 2.386000  229.7000 3.824000  -2.454000      4.507000  
1 1 1 9  4  21 o 27.90000 0.5248000 26.98000 0.6926000 28.81000 0.7887000 -1.836000      1.050000  
1 1 1 9  4  22 o 55.85000 0.5826000 55.57000 0.8902000 56.13000 0.7518000 -0.5549000     1.165000  
1 1 1 9  4  23 f 166.6000 1.391000  166.8000 1.969000  166.5000 1.965000  0.2686000      2.782000  
1 1 1 9  4  24 o 101.9000 0.8688000 101.6000 1.226000  102.1000 1.231000  -0.4784000     1.738000  
1 1 1 9  4  25 o 49.71000 0.5977000 50.06000 0.8615000 49.35000 0.8289000 0.7137000      1.195000  
1 1 1 9  4  26 f 63.87000 0.5953000 63.14000 0.8397000 64.60000 0.8439000 -1.455000      1.191000  
1 1 1 9  4  27 o 164.1000 1.681000  163.7000 2.740000  164.6000 1.949000  -0.9222000     3.363000  
1 1 1 9  4  28 o 59.31000 0.7058000 59.71000 1.158000  58.90000 0.8068000 0.8115000      1.412000  
1 1 1 9  4  29 o 28.41000 0.5527000 27.99000 0.8069000 28.83000 0.7555000 -0.8435000     1.105000  
1 1 1 9  4  30 o 33.32000 0.6987000 32.84000 0.9029000 33.80000 1.067000  -0.9599000     1.397000  
1 1 1 9  4  31 o 24.45000 0.7210000 24.06000 1.075000  24.83000 0.9609000 -0.7735000     1.442000  
1 1 1 9  4  32 o 38.71000 0.5152000 38.69000 0.7331000 38.73000 0.7240000 -0.3444000E-01 1.030000  
1 1 1 9  4  33 o 59.65000 0.6361000 59.25000 0.8276000 60.06000 0.9661000 -0.8107000     1.272000  
1 1 1 9  4  34 o 92.77000 0.8811000 92.15000 1.145000  93.39000 1.340000  -1.236000      1.762000  
1 1 1 9  4  35 o 58.06000 0.7079000 57.97000 0.8255000 58.15000 1.150000  -0.1797000     1.416000  
1 1 1 9  4  36 o 33.85000 0.5451000 33.70000 0.7412000 34.00000 0.7995000 -0.2991000     1.090000  
1 1 1 9  4  37 o 106.5000 1.428000  104.2000 2.534000  108.7000 1.316000  -4.529000      2.855000  
1 1 1 9  4  38 o 36.90000 0.6554000 36.60000 0.8149000 37.20000 1.027000  -0.6089000     1.311000  
1 1 1 9  4  39 o 36.24000 0.5539000 36.57000 0.7133000 35.90000 0.8475000 0.6692000      1.108000  
1 1 1 9  4  40 o 30.55000 0.5229000 29.71000 0.7538000 31.40000 0.7250000 -1.697000      1.046000  
1 1 1 9  4  41 o 78.58000 0.7040000 78.04000 0.9914000 79.12000 0.9997000 -1.080000      1.408000  
1 1 1 9  4  42 o 24.14000 0.6015000 24.03000 0.8597000 24.25000 0.8414000 -0.2177000     1.203000  
1 1 1 9  4  43 o 49.53000 0.5348000 48.99000 0.7565000 50.07000 0.7560000 -1.075000      1.070000  
1 1 1 9  4  44 o 29.50000 0.5532000 29.25000 0.7869000 29.76000 0.7778000 -0.5077000     1.106000  
1 1 1 9  4  45 o 35.76000 0.7378000 ?        ?         35.76000 0.7378000 ?              ?         
1 1 1 9  4  46 o 6.934000 1.643000  7.765000 2.373000  6.104000 2.273000  1.660000       3.286000  
1 1 1 9  4  47 o 21.43000 0.7343000 21.53000 0.9577000 21.33000 1.113000  0.1922000      1.469000  
1 1 1 9  4  48 o 16.56000 1.280000  14.96000 2.205000  18.17000 1.301000  -3.202000      2.561000  
1 1 1 9  4  49 o 30.07000 0.5880000 29.86000 0.8483000 30.29000 0.8144000 -0.4302000     1.176000  
1 1 1 9  4  50 o 32.88000 0.5677000 32.71000 0.8014000 33.04000 0.8042000 -0.3342000     1.135000  
1 1 1 9  4  51 o 31.77000 0.5837000 32.33000 0.8194000 31.21000 0.8316000 1.119000       1.167000  
1 1 1 9  4  52 o 16.58000 1.080000  17.10000 1.308000  16.07000 1.719000  1.025000       2.160000  
1 1 1 9  4  53 o 15.42000 1.052000  15.88000 1.396000  14.95000 1.575000  0.9236000      2.105000  
1 1 1 9  4  54 o 33.60000 0.6358000 34.04000 0.9489000 33.17000 0.8467000 0.8748000      1.272000  
1 1 1 9  4  55 f 22.63000 0.7991000 22.18000 1.047000  23.07000 1.208000  -0.8913000     1.598000  
1 1 1 9  4  56 o 16.18000 1.010000  16.76000 1.378000  15.60000 1.477000  1.167000       2.020000  
1 1 1 9  4  57 o 6.938000 1.846000  8.047000 2.845000  5.830000 2.355000  2.217000       3.693000  
1 1 1 9  4  58 o 17.90000 1.073000  17.73000 1.749000  18.07000 1.243000  -0.3432000     2.146000  
1 1 1 9  4  59 o 7.980000 2.166000  8.368000 3.368000  7.591000 2.723000  0.7777000      4.331000  
1 1 1 9  4  60 o 25.96000 1.208000  25.68000 2.118000  26.25000 1.162000  -0.5643000     2.415000  
1 1 1 9  4  61 o 6.663000 2.100000  7.832000 3.372000  5.495000 2.505000  2.337000       4.201000  
1 1 1 9  4  62 o 8.859000 2.533000  9.012000 3.611000  8.706000 3.554000  0.3066000      5.066000  
1 1 1 9  5  0  o 116.4000 1.395000  116.4000 1.395000  116.4000 1.395000  -0.000000      0.000000  
1 1 1 9  5  1  o 224.5000 1.863000  224.6000 2.636000  224.4000 2.632000  0.2463000      3.726000  
1 1 1 9  5  2  o 214.7000 1.783000  212.2000 2.492000  217.2000 2.550000  -4.919000      3.565000  
1 1 1 9  5  3  o 63.42000 0.6489000 62.73000 0.9773000 64.11000 0.8538000 -1.381000      1.298000  
1 1 1 9  5  4  o 157.7000 1.424000  158.8000 2.165000  156.5000 1.849000  2.260000       2.847000  
1 1 1 9  5  5  o 38.66000 0.5603000 38.10000 0.8384000 39.22000 0.7436000 -1.121000      1.121000  
1 1 1 9  5  6  o 230.9000 2.069000  230.4000 3.122000  231.3000 2.714000  -0.8775000     4.137000  
1 1 1 9  5  7  o 147.5000 1.334000  147.8000 2.019000  147.3000 1.743000  0.5686000      2.668000  
1 1 1 9  5  8  o 298.3000 2.473000  299.9000 3.516000  296.6000 3.479000  3.263000       4.946000  
1 1 1 9  5  9  o 217.4000 1.805000  216.7000 2.544000  218.1000 2.562000  -1.401000      3.611000  
1 1 1 9  5  10 o 320.5000 2.654000  321.9000 3.770000  319.1000 3.737000  2.807000       5.308000  
1 1 1 9  5  11 o 129.6000 1.089000  130.2000 1.546000  129.0000 1.534000  1.146000       2.178000  
1 1 1 9  5  12 o 95.49000 0.8174000 96.12000 1.162000  94.85000 1.150000  1.274000       1.635000  
1 1 1 9  5  13 o 163.9000 1.366000  163.9000 1.932000  163.9000 1.933000  0.8350000E-01  2.733000  
1 1 1 9  5  14 o 125.8000 1.060000  126.4000 1.503000  125.3000 1.494000  1.015000       2.119000  
1 1 1 9  5  15 o 65.39000 0.6876000 67.91000 0.9985000 62.87000 0.9457000 5.036000       1.375000  
1 1 1 9  5  16 o 61.88000 0.7335000 63.06000 0.9429000 60.71000 1.124000  2.348000       1.467000  
1 1 1 9  5  17 o 209.5000 2.055000  211.5000 2.222000  207.6000 3.457000  3.838000       4.110000  
1 1 1 9  5  18 o 60.80000 0.6900000 61.15000 0.8059000 60.44000 1.120000  0.7112000      1.380000  
1 1 1 9  5  19 o 51.04000 0.5470000 50.81000 0.7070000 51.26000 0.8349000 -0.4573000     1.094000  
1 1 1 9  5  20 o 220.8000 1.897000  219.8000 2.308000  221.8000 3.012000  -1.947000      3.795000  
1 1 1 9  5  21 o 89.55000 0.7968000 89.78000 0.9767000 89.31000 1.259000  0.4762000      1.594000  
1 1 1 9  5  22 o 74.41000 0.7154000 74.11000 0.9320000 74.71000 1.086000  -0.5947000     1.431000  
1 1 1 9  5  23 o 82.35000 0.7174000 81.70000 1.009000  83.01000 1.020000  -1.318000      1.435000  
1 1 1 9  5  24 o 84.21000 0.7324000 83.96000 1.034000  84.46000 1.038000  -0.4968000     1.465000  
1 1 1 9  5  25 o 112.8000 0.9558000 112.7000 1.350000  113.0000 1.353000  -0.3425000     1.912000  
1 1 1 9  5  26 o 150.7000 1.541000  148.9000 2.498000  152.5000 1.805000  -3.664000      3.082000  
1 1 1 9  5  27 o 66.03000 0.7563000 64.34000 1.222000  67.72000 0.8914000 -3.380000      1.513000  
1 1 1 9  5  28 o 136.3000 1.146000  135.5000 1.611000  137.1000 1.629000  -1.626000      2.292000  
1 1 1 9  5  29 o 77.60000 0.7988000 77.57000 1.138000  77.64000 1.121000  -0.6650000E-01 1.598000  
1 1 1 9  5  30 o 159.9000 1.547000  161.0000 2.204000  158.9000 2.170000  2.054000       3.093000  
1 1 1 9  5  31 o 129.4000 1.179000  129.7000 1.547000  129.1000 1.780000  0.5442000      2.358000  
1 1 1 9  5  32 o 109.5000 0.9353000 110.1000 1.331000  108.9000 1.315000  1.226000       1.871000  
1 1 1 9  5  33 o 101.8000 0.8789000 100.8000 1.234000  102.9000 1.252000  -2.098000      1.758000  
1 1 1 9  5  34 o 30.42000 0.7410000 29.81000 0.9552000 31.03000 1.133000  -1.220000      1.482000  
1 1 1 9  5  35 o 68.84000 0.8492000 68.81000 1.063000  68.88000 1.324000  -0.6975000E-01 1.698000  
1 1 1 9  5  36 o 90.29000 0.9684000 89.16000 1.104000  91.43000 1.592000  -2.279000      1.937000  
1 1 1 9  5  37 o 45.05000 0.5405000 45.14000 0.7262000 44.97000 0.8007000 0.1715000      1.081000  
1 1 1 9  5  38 o 4.961000 1.494000  5.151000 2.192000  4.771000 2.031000  0.3807000      2.988000  
1 1 1 9  5  39 o 45.44000 0.8082000 44.81000 1.373000  46.07000 0.8531000 -1.260000      1.616000  
1 1 1 9  5  40 o 47.92000 0.6492000 47.29000 0.7407000 48.55000 1.066000  -1.259000      1.298000  
1 1 1 9  5  41 o 73.67000 0.7177000 72.68000 1.074000  74.65000 0.9528000 -1.969000      1.435000  
1 1 1 9  5  42 o 50.07000 0.5336000 49.91000 0.7559000 50.23000 0.7533000 -0.3164000     1.067000  
1 1 1 9  5  43 o 56.94000 0.5709000 56.87000 0.8075000 57.01000 0.8073000 -0.1357000     1.142000  
1 1 1 9  5  44 o 9.139000 1.608000  10.21000 2.334000  8.066000 2.213000  2.146000       3.216000  
1 1 1 9  5  45 o 30.10000 0.6624000 30.00000 1.073000  30.21000 0.7773000 -0.2067000     1.325000  
1 1 1 9  5  46 o 12.99000 1.062000  13.06000 1.507000  12.93000 1.497000  0.1314000      2.124000  
1 1 1 9  5  47 o 24.38000 0.7233000 22.98000 1.081000  25.78000 0.9611000 -2.798000      1.447000  
1 1 1 9  5  48 o 25.36000 0.6257000 25.14000 0.8906000 25.59000 0.8790000 -0.4531000     1.251000  
1 1 1 9  5  49 o 18.84000 0.8000000 18.59000 1.149000  19.09000 1.113000  -0.4995000     1.600000  
1 1 1 9  5  50 o 42.96000 0.5449000 42.61000 0.7732000 43.30000 0.7680000 -0.6897000     1.090000  
1 1 1 9  5  51 o 36.99000 0.5521000 36.87000 0.7784000 37.12000 0.7832000 -0.2519000     1.104000  
1 1 1 9  5  52 o 24.63000 0.6967000 25.07000 0.9870000 24.18000 0.9836000 0.8863000      1.393000  
1 1 1 9  5  53 o 21.94000 0.8819000 22.91000 1.056000  20.98000 1.413000  1.937000       1.764000  
1 1 1 9  5  54 o 16.96000 1.001000  17.15000 1.384000  16.76000 1.447000  0.3935000      2.003000  
1 1 1 9  5  55 o 8.057000 1.769000  9.676000 2.551000  6.438000 2.451000  3.238000       3.537000  
1 1 1 9  5  56 o 6.250000 1.798000  7.596000 2.797000  4.905000 2.261000  2.691000       3.597000  
1 1 1 9  5  57 o 18.70000 1.043000  18.94000 1.704000  18.45000 1.202000  0.4846000      2.085000  
1 1 1 9  5  58 o 31.03000 1.046000  32.26000 1.822000  29.80000 1.027000  2.457000       2.092000  
1 1 1 9  5  59 o 18.37000 1.616000  18.80000 2.835000  17.95000 1.552000  0.8558000      3.232000  
1 1 1 9  5  60 o 5.514000 1.868000  6.700000 3.101000  4.329000 2.085000  2.372000       3.736000  
1 1 1 9  5  61 o 12.95000 2.498000  11.08000 3.845000  14.83000 3.190000  -3.752000      4.996000  
1 1 1 9  5  62 o 7.905000 3.474000  ?        ?         7.905000 3.474000  ?              ?         
1 1 1 9  5  63 f 17.02000 3.550000  ?        ?         17.02000 3.550000  ?              ?         
1 1 1 9  6  0  o 68.40000 1.028000  68.40000 1.028000  68.40000 1.028000  0.000000       0.000000  
1 1 1 9  6  1  o 145.4000 1.217000  145.0000 1.717000  145.8000 1.725000  -0.7545000     2.434000  
1 1 1 9  6  2  o 42.52000 0.5151000 42.32000 0.7287000 42.72000 0.7282000 -0.3941000     1.030000  
1 1 1 9  6  3  o 141.6000 1.187000  140.9000 1.671000  142.4000 1.686000  -1.412000      2.374000  
1 1 1 9  6  4  o 134.9000 1.225000  135.7000 1.863000  134.1000 1.591000  1.583000       2.450000  
1 1 1 9  6  5  o 169.5000 1.526000  169.0000 2.302000  170.0000 2.004000  -1.002000      3.052000  
1 1 1 9  6  6  o 79.84000 0.7592000 79.69000 1.147000  80.00000 0.9950000 -0.3043000     1.518000  
1 1 1 9  6  7  o 176.5000 1.588000  177.1000 2.408000  175.9000 2.070000  1.189000       3.175000  
1 1 1 9  6  8  o 127.2000 1.157000  127.7000 1.755000  126.8000 1.509000  0.8844000      2.314000  
1 1 1 9  6  9  f 395.2000 3.275000  393.1000 4.607000  397.3000 4.655000  -4.177000      6.549000  
1 1 1 9  6  10 o 33.33000 0.5412000 33.51000 0.7098000 33.16000 0.8172000 0.3509000      1.082000  
1 1 1 9  6  11 o 119.6000 1.010000  119.3000 1.424000  119.9000 1.433000  -0.5937000     2.020000  
1 1 1 9  6  12 o 94.79000 0.8119000 95.67000 1.156000  93.90000 1.141000  1.763000       1.624000  
1 1 1 9  6  13 f 87.28000 0.7541000 87.71000 1.069000  86.86000 1.063000  0.8572000      1.508000  
1 1 1 9  6  14 o 116.3000 1.059000  116.9000 1.394000  115.7000 1.595000  1.238000       2.118000  
1 1 1 9  6  15 o 70.15000 0.8043000 73.29000 1.068000  67.00000 1.203000  6.292000       1.609000  
1 1 1 9  6  16 o 92.03000 0.8532000 91.17000 1.104000  92.88000 1.301000  -1.710000      1.706000  
1 1 1 9  6  17 o 147.9000 1.277000  148.2000 1.568000  147.6000 2.017000  0.6278000      2.555000  
1 1 1 9  6  18 o 210.0000 1.801000  210.4000 2.210000  209.5000 2.845000  0.8974000      3.602000  
1 1 1 9  6  19 o 65.94000 0.6184000 65.95000 0.7550000 65.92000 0.9796000 0.2982000E-01  1.237000  
1 1 1 9  6  20 o 108.1000 0.9478000 108.0000 1.157000  108.3000 1.501000  -0.2874000     1.896000  
1 1 1 9  6  21 o 59.79000 0.5804000 58.39000 0.6946000 61.19000 0.9300000 -2.805000      1.161000  
1 1 1 9  6  22 o 80.14000 0.7616000 76.90000 0.9539000 83.37000 1.188000  -6.468000      1.523000  
1 1 1 9  6  23 o 68.32000 0.6163000 68.01000 0.8708000 68.63000 0.8724000 -0.6198000     1.233000  
1 1 1 9  6  24 o 112.5000 0.9527000 112.3000 1.345000  112.7000 1.350000  -0.4512000     1.905000  
1 1 1 9  6  25 o 89.35000 0.9469000 89.21000 1.545000  89.49000 1.095000  -0.2803000     1.894000  
1 1 1 9  6  26 o 110.8000 1.220000  112.1000 1.907000  109.5000 1.521000  2.589000       2.439000  
1 1 1 9  6  27 o 82.43000 0.7273000 82.63000 1.033000  82.23000 1.025000  0.4060000      1.455000  
1 1 1 9  6  28 o 42.70000 0.7178000 43.26000 1.024000  42.14000 1.006000  1.116000       1.436000  
1 1 1 9  6  29 o 39.34000 1.017000  39.34000 1.017000  ?        ?         ?              ?         
1 1 1 9  6  30 o 141.7000 1.191000  141.4000 1.682000  141.9000 1.686000  -0.4752000     2.381000  
1 1 1 9  6  31 o 5.530000 1.561000  5.406000 2.231000  5.654000 2.185000  -0.2478000     3.122000  
1 1 1 9  6  32 o 151.5000 1.274000  150.8000 1.795000  152.2000 1.808000  -1.403000      2.547000  
1 1 1 9  6  33 o 23.71000 0.6878000 24.86000 0.9632000 22.56000 0.9822000 2.305000       1.376000  
1 1 1 9  6  34 o 21.54000 0.9087000 21.96000 1.289000  21.13000 1.281000  0.8291000      1.817000  
1 1 1 9  6  35 o 60.70000 0.6339000 58.85000 0.9468000 62.55000 0.8432000 -3.707000      1.268000  
1 1 1 9  6  36 o 43.11000 0.5494000 43.30000 0.7171000 42.92000 0.8325000 0.3780000      1.099000  
1 1 1 9  6  37 o 34.15000 0.5935000 34.55000 0.7124000 33.75000 0.9494000 0.7949000      1.187000  
1 1 1 9  6  38 o 105.7000 0.9771000 105.0000 1.274000  106.3000 1.482000  -1.212000      1.954000  
1 1 1 9  6  39 o 56.09000 0.5981000 55.10000 0.8950000 57.08000 0.7936000 -1.985000      1.196000  
1 1 1 9  6  40 o 19.96000 0.7831000 19.56000 1.122000  20.36000 1.093000  -0.7994000     1.566000  
1 1 1 9  6  41 o 24.41000 0.7528000 23.67000 1.164000  25.15000 0.9550000 -1.486000      1.506000  
1 1 1 9  6  42 o 28.26000 0.5837000 27.82000 0.7886000 28.70000 0.8607000 -0.8840000     1.167000  
1 1 1 9  6  43 o 63.52000 0.6647000 63.12000 1.009000  63.92000 0.8657000 -0.8044000     1.329000  
1 1 1 9  6  44 o 26.21000 0.7046000 27.59000 1.132000  24.82000 0.8398000 2.768000       1.409000  
1 1 1 9  6  45 o 24.47000 0.6202000 23.60000 0.9105000 25.33000 0.8424000 -1.734000      1.240000  
1 1 1 9  6  46 o 23.67000 0.7414000 23.86000 1.088000  23.47000 1.007000  0.3906000      1.483000  
1 1 1 9  6  47 o 29.23000 0.5634000 29.40000 0.8067000 29.06000 0.7868000 0.3336000      1.127000  
1 1 1 9  6  48 o 54.85000 0.5734000 55.13000 0.8149000 54.57000 0.8070000 0.5614000      1.147000  
1 1 1 9  6  49 o 11.69000 1.260000  12.10000 1.721000  11.28000 1.840000  0.8193000      2.520000  
1 1 1 9  6  50 o 28.27000 0.6022000 28.76000 0.8510000 27.78000 0.8521000 0.9820000      1.204000  
1 1 1 9  6  51 o 6.604000 1.708000  8.119000 2.634000  5.089000 2.174000  3.030000       3.415000  
1 1 1 9  6  52 o 18.20000 0.8500000 18.03000 1.220000  18.38000 1.184000  -0.3511000     1.700000  
1 1 1 9  6  53 f 32.87000 0.5993000 33.78000 0.8277000 31.96000 0.8669000 1.823000       1.199000  
1 1 1 9  6  54 o 20.52000 0.9358000 20.39000 1.140000  20.64000 1.484000  -0.2420000     1.872000  
1 1 1 9  6  55 o 6.403000 1.822000  6.873000 2.727000  5.933000 2.416000  0.9409000      3.643000  
1 1 1 9  6  56 o 30.54000 0.8939000 30.57000 1.556000  30.52000 0.8809000 0.5619000E-01  1.788000  
1 1 1 9  6  57 o 5.109000 1.686000  4.914000 2.294000  5.304000 2.470000  -0.3896000     3.371000  
1 1 1 9  6  58 o 14.75000 1.861000  17.18000 3.088000  12.31000 2.079000  4.864000       3.723000  
1 1 1 9  6  59 o 16.75000 1.833000  16.68000 3.228000  16.83000 1.738000  -0.1484000     3.666000  
1 1 1 9  6  60 o 27.07000 1.804000  ?        ?         27.07000 1.804000  ?              ?         
1 1 1 9  6  61 o 6.778000 3.134000  ?        ?         6.778000 3.134000  ?              ?         
1 1 1 9  6  62 o 16.64000 3.483000  ?        ?         16.64000 3.483000  ?              ?         
1 1 1 9  7  0  o 69.48000 0.8962000 69.48000 0.8962000 69.48000 0.8962000 0.000000       0.000000  
1 1 1 9  7  1  o 165.9000 1.384000  165.8000 1.954000  166.1000 1.960000  -0.3522000     2.768000  
1 1 1 9  7  2  o 133.7000 1.121000  133.4000 1.584000  133.9000 1.588000  -0.4491000     2.243000  
1 1 1 9  7  3  o 131.8000 1.106000  132.4000 1.572000  131.2000 1.557000  1.213000       2.213000  
1 1 1 9  7  4  f 118.6000 1.001000  118.0000 1.408000  119.1000 1.421000  -1.120000      2.001000  
1 1 1 9  7  5  o 75.09000 0.7200000 74.53000 1.083000  75.65000 0.9493000 -1.118000      1.440000  
1 1 1 9  7  6  o 103.1000 0.9480000 101.8000 1.419000  104.4000 1.257000  -2.576000      1.896000  
1 1 1 9  7  7  o 82.32000 0.7757000 81.31000 1.162000  83.33000 1.027000  -2.015000      1.551000  
1 1 1 9  7  8  o 226.7000 2.032000  226.3000 3.068000  227.2000 2.666000  -0.8345000     4.064000  
1 1 1 9  7  9  o 69.38000 0.7229000 69.86000 1.027000  68.90000 1.018000  0.9612000      1.446000  
1 1 1 9  7  10 o 101.2000 0.8631000 101.8000 1.226000  100.6000 1.215000  1.226000       1.726000  
1 1 1 9  7  11 o 261.2000 2.165000  260.9000 3.058000  261.4000 3.065000  -0.5417000     4.330000  
1 1 1 9  7  12 o 135.3000 1.223000  137.0000 1.623000  133.6000 1.830000  3.401000       2.447000  
1 1 1 9  7  13 o 136.0000 1.395000  136.5000 1.618000  135.5000 2.274000  1.022000       2.791000  
1 1 1 9  7  14 o 98.02000 0.9034000 97.59000 1.176000  98.45000 1.372000  -0.8656000     1.807000  
1 1 1 9  7  15 o 71.24000 0.6534000 71.86000 0.8067000 70.62000 1.028000  1.238000       1.307000  
1 1 1 9  7  16 o 49.95000 0.5812000 51.10000 0.8415000 48.80000 0.8020000 2.300000       1.162000  
1 1 1 9  7  17 o 54.48000 0.5684000 55.48000 0.7578000 53.48000 0.8475000 2.005000       1.137000  
1 1 1 9  7  18 o 163.0000 1.403000  163.7000 1.725000  162.4000 2.214000  1.290000       2.806000  
1 1 1 9  7  19 o 173.2000 1.490000  174.1000 1.835000  172.4000 2.347000  1.732000       2.980000  
1 1 1 9  7  20 o 112.8000 0.9839000 113.5000 1.212000  112.0000 1.550000  1.528000       1.968000  
1 1 1 9  7  21 f 200.4000 1.723000  200.2000 2.105000  200.6000 2.728000  -0.4165000     3.445000  
1 1 1 9  7  22 o 119.2000 1.040000  119.1000 1.270000  119.3000 1.647000  -0.2025000     2.080000  
1 1 1 9  7  23 o 94.40000 0.8100000 95.37000 1.157000  93.43000 1.134000  1.941000       1.620000  
1 1 1 9  7  24 o 62.68000 0.7134000 62.74000 1.168000  62.61000 0.8198000 0.1274000      1.427000  
1 1 1 9  7  25 o 46.97000 0.6330000 45.59000 1.035000  48.35000 0.7287000 -2.756000      1.266000  
1 1 1 9  7  26 o 78.41000 0.8667000 79.92000 1.013000  76.91000 1.407000  3.009000       1.733000  
1 1 1 9  7  27 o 31.95000 0.5995000 32.40000 0.8926000 31.50000 0.8006000 0.9021000      1.199000  
1 1 1 9  7  28 o 48.46000 0.7487000 47.22000 1.070000  49.70000 1.047000  -2.478000      1.497000  
1 1 1 9  7  29 o 86.82000 0.7571000 86.82000 1.073000  86.83000 1.068000  -0.1406000E-01 1.514000  
1 1 1 9  7  30 f 140.4000 1.180000  139.5000 1.659000  141.4000 1.678000  -1.831000      2.359000  
1 1 1 9  7  31 o 25.96000 0.5742000 25.77000 0.8428000 26.15000 0.7799000 -0.3790000     1.148000  
1 1 1 9  7  32 o 141.2000 1.190000  139.9000 1.670000  142.5000 1.696000  -2.618000      2.380000  
1 1 1 9  7  33 o 104.4000 0.9018000 104.3000 1.277000  104.5000 1.274000  -0.2143000     1.804000  
1 1 1 9  7  34 o 100.6000 0.8695000 100.1000 1.228000  101.1000 1.231000  -0.9179000     1.739000  
1 1 1 9  7  35 o 81.40000 0.7207000 81.42000 1.022000  81.38000 1.016000  0.3786000E-01  1.441000  
1 1 1 9  7  36 o 85.67000 0.7519000 85.01000 1.058000  86.33000 1.069000  -1.321000      1.504000  
1 1 1 9  7  37 o 37.30000 0.5352000 37.23000 0.7009000 37.38000 0.8090000 -0.1420000     1.070000  
1 1 1 9  7  38 o 41.66000 0.5930000 41.72000 0.7053000 41.60000 0.9534000 0.1154000      1.186000  
1 1 1 9  7  39 o 40.91000 0.5227000 41.43000 0.7143000 40.39000 0.7632000 1.040000       1.045000  
1 1 1 9  7  40 o 81.77000 0.7806000 80.98000 1.171000  82.55000 1.033000  -1.569000      1.561000  
1 1 1 9  7  41 o 39.10000 0.5857000 39.86000 0.8172000 38.35000 0.8394000 1.517000       1.171000  
1 1 1 9  7  42 o 28.49000 0.6640000 28.68000 0.9629000 28.30000 0.9146000 0.3798000      1.328000  
1 1 1 9  7  43 o 58.73000 0.9347000 57.60000 1.677000  59.86000 0.8257000 -2.257000      1.869000  
1 1 1 9  7  44 o 20.82000 0.7401000 20.44000 1.016000  21.21000 1.076000  -0.7718000     1.480000  
1 1 1 9  7  45 o 41.44000 0.6114000 42.10000 0.8905000 40.79000 0.8379000 1.305000       1.223000  
1 1 1 9  7  46 o 28.54000 0.5748000 27.65000 0.8439000 29.43000 0.7806000 -1.773000      1.150000  
1 1 1 9  7  47 o 15.39000 0.9166000 15.04000 1.358000  15.73000 1.231000  -0.6917000     1.833000  
1 1 1 9  7  48 o 13.97000 1.039000  14.19000 1.460000  13.75000 1.478000  0.4458000      2.077000  
1 1 1 9  7  49 o 7.985000 1.644000  8.174000 2.322000  7.796000 2.327000  0.3779000      3.288000  
1 1 1 9  7  50 o 9.144000 1.555000  9.211000 2.211000  9.077000 2.188000  0.1344000      3.111000  
1 1 1 9  7  51 f 24.42000 0.6619000 24.45000 0.9498000 24.38000 0.9222000 0.6372000E-01  1.324000  
1 1 1 9  7  52 o 25.75000 0.6545000 26.71000 0.9189000 24.79000 0.9321000 1.924000       1.309000  
1 1 1 9  7  53 o 13.84000 1.273000  13.47000 2.060000  14.21000 1.496000  -0.7389000     2.546000  
1 1 1 9  7  54 o 8.217000 1.823000  7.748000 2.445000  8.685000 2.705000  -0.9376000     3.647000  
1 1 1 9  7  55 o 37.64000 0.7768000 37.52000 1.118000  37.76000 1.078000  -0.2407000     1.554000  
1 1 1 9  7  56 o 13.01000 1.483000  13.87000 2.267000  12.14000 1.911000  1.733000       2.965000  
1 1 1 9  7  57 o 13.71000 2.506000  ?        ?         13.71000 2.506000  ?              ?         
1 1 1 9  7  58 o 27.55000 1.346000  25.75000 2.166000  29.34000 1.599000  -3.591000      2.692000  
1 1 1 9  7  59 o 20.96000 2.194000  ?        ?         20.96000 2.194000  ?              ?         
1 1 1 9  7  60 o 12.56000 3.622000  ?        ?         12.56000 3.622000  ?              ?         
1 1 1 9  7  61 o 28.23000 2.004000  ?        ?         28.23000 2.004000  ?              ?         
1 1 1 9  7  62 o 11.60000 3.938000  ?        ?         11.60000 3.938000  ?              ?         
1 1 1 9  8  0  o 257.1000 3.014000  257.1000 3.014000  257.1000 3.014000  0.000000       0.000000  
1 1 1 9  8  1  o 185.7000 1.545000  185.6000 2.184000  185.8000 2.186000  -0.2175000     3.090000  
1 1 1 9  8  2  o 359.7000 2.979000  359.9000 4.215000  359.5000 4.210000  0.4273000      5.957000  
1 1 1 9  8  3  o 407.6000 3.376000  406.3000 4.759000  408.9000 4.790000  -2.558000      6.752000  
1 1 1 9  8  4  o 124.0000 1.045000  125.0000 1.491000  123.1000 1.466000  1.929000       2.091000  
1 1 1 9  8  5  o 181.2000 1.508000  180.7000 2.127000  181.7000 2.138000  -1.058000      3.016000  
1 1 1 9  8  6  o 269.0000 2.409000  268.4000 3.636000  269.6000 3.160000  -1.137000      4.817000  
1 1 1 9  8  7  o 247.9000 2.222000  247.5000 3.356000  248.3000 2.913000  -0.7560000     4.444000  
1 1 1 9  8  8  o 95.63000 0.8843000 94.84000 1.328000  96.42000 1.169000  -1.579000      1.769000  
1 1 1 9  8  9  o 250.0000 2.239000  248.6000 3.368000  251.4000 2.949000  -2.846000      4.477000  
1 1 1 9  8  10 o 128.2000 1.244000  128.5000 1.761000  128.0000 1.756000  0.4695000      2.487000  
1 1 1 9  8  11 o 89.05000 0.9419000 90.33000 1.549000  87.78000 1.073000  2.547000       1.884000  
1 1 1 9  8  12 o 152.4000 1.470000  152.9000 2.084000  151.9000 2.073000  0.9712000      2.939000  
1 1 1 9  8  13 o 147.5000 1.271000  148.5000 1.568000  146.4000 2.001000  2.081000       2.542000  
1 1 1 9  8  14 o 171.9000 1.476000  174.1000 1.835000  169.8000 2.312000  4.331000       2.952000  
1 1 1 9  8  15 o 102.3000 0.8970000 102.9000 1.105000  101.7000 1.413000  1.217000       1.794000  
1 1 1 9  8  16 o 171.1000 1.469000  172.9000 1.821000  169.2000 2.305000  3.662000       2.938000  
1 1 1 9  8  17 o 6.643000 1.485000  6.443000 1.976000  6.843000 2.218000  -0.4003000     2.971000  
1 1 1 9  8  18 o 200.2000 1.716000  201.8000 2.120000  198.5000 2.697000  3.265000       3.431000  
1 1 1 9  8  19 o 71.95000 0.6612000 72.83000 0.8183000 71.06000 1.039000  1.779000       1.322000  
1 1 1 9  8  20 o 260.2000 2.232000  260.9000 2.741000  259.5000 3.524000  1.383000       4.464000  
1 1 1 9  8  21 o 167.8000 1.448000  166.8000 1.759000  168.8000 2.301000  -2.070000      2.897000  
1 1 1 9  8  22 o 138.8000 1.201000  139.7000 1.480000  137.9000 1.892000  1.881000       2.402000  
1 1 1 9  8  23 o 7.867000 1.697000  9.857000 2.495000  5.876000 2.300000  3.982000       3.393000  
1 1 1 9  8  24 o 192.4000 2.067000  190.4000 3.177000  194.4000 2.645000  -3.982000      4.134000  
1 1 1 9  8  25 o 49.93000 0.5445000 48.72000 0.7823000 51.14000 0.7575000 -2.420000      1.089000  
1 1 1 9  8  26 o 126.1000 1.230000  126.4000 1.748000  125.7000 1.730000  0.7402000      2.460000  
1 1 1 9  8  27 o 40.12000 0.5797000 40.17000 0.8566000 40.07000 0.7812000 0.1009000      1.159000  
1 1 1 9  8  28 o 121.9000 1.030000  121.9000 1.459000  121.8000 1.454000  0.1156000      2.060000  
1 1 1 9  8  29 o 106.7000 0.9107000 106.1000 1.284000  107.2000 1.292000  -1.141000      1.821000  
1 1 1 9  8  30 o 53.02000 0.5399000 51.72000 0.7630000 54.33000 0.7641000 -2.603000      1.080000  
1 1 1 9  8  31 o 29.44000 0.5459000 29.89000 0.7932000 28.98000 0.7501000 0.9090000      1.092000  
1 1 1 9  8  32 o 70.41000 0.6521000 69.61000 0.9189000 71.22000 0.9256000 -1.612000      1.304000  
1 1 1 9  8  33 o 56.73000 0.5792000 56.23000 0.8211000 57.23000 0.8172000 -1.001000      1.158000  
1 1 1 9  8  34 o 73.65000 0.6695000 73.62000 0.9499000 73.68000 0.9438000 -0.5977000E-01 1.339000  
1 1 1 9  8  35 o 58.33000 0.5675000 58.00000 0.8034000 58.66000 0.8018000 -0.6608000     1.135000  
1 1 1 9  8  36 o 18.18000 0.7352000 17.23000 1.163000  19.12000 0.8996000 -1.889000      1.470000  
1 1 1 9  8  37 o 61.54000 0.5823000 62.20000 0.8320000 60.87000 0.8150000 1.332000       1.165000  
1 1 1 9  8  38 o 76.56000 0.7428000 75.84000 0.9622000 77.29000 1.132000  -1.455000      1.486000  
1 1 1 9  8  39 o 13.19000 1.124000  12.94000 1.399000  13.45000 1.759000  -0.5130000     2.247000  
1 1 1 9  8  40 o 12.27000 1.066000  13.41000 1.315000  11.12000 1.677000  2.290000       2.131000  
1 1 1 9  8  41 o 6.373000 1.557000  8.044000 2.371000  4.701000 2.018000  3.343000       3.114000  
1 1 1 9  8  42 o 85.85000 1.220000  84.48000 2.088000  87.22000 1.261000  -2.739000      2.440000  
1 1 1 9  8  43 o 5.577000 1.592000  4.781000 2.085000  6.374000 2.407000  -1.593000      3.184000  
1 1 1 9  8  44 o 60.18000 0.6866000 60.14000 0.9871000 60.23000 0.9546000 -0.9348000E-01 1.373000  
1 1 1 9  8  45 f 31.21000 0.6638000 31.37000 1.085000  31.04000 0.7646000 0.3298000      1.328000  
1 1 1 9  8  46 o 48.15000 0.5858000 48.62000 0.7788000 47.69000 0.8752000 0.9253000      1.172000  
1 1 1 9  8  47 o 11.83000 1.321000  9.182000 2.267000  14.47000 1.356000  -5.288000      2.641000  
1 1 1 9  8  48 o 19.96000 0.7556000 19.67000 1.110000  20.26000 1.026000  -0.5832000     1.511000  
1 1 1 9  8  49 o 22.69000 0.6822000 21.93000 0.9993000 23.45000 0.9289000 -1.523000      1.364000  
1 1 1 9  8  50 o 14.54000 0.9951000 15.25000 1.388000  13.84000 1.427000  1.408000       1.990000  
1 1 1 9  8  51 o 24.72000 0.6680000 24.41000 0.9785000 25.03000 0.9097000 -0.6218000     1.336000  
1 1 1 9  8  52 o 6.388000 1.666000  5.622000 2.327000  7.154000 2.385000  -1.532000      3.332000  
1 1 1 9  8  53 o 31.21000 0.5893000 31.44000 0.8360000 30.98000 0.8309000 0.4671000      1.179000  
1 1 1 9  8  54 o 24.43000 0.8231000 24.31000 1.331000  24.56000 0.9691000 -0.2530000     1.646000  
1 1 1 9  8  55 o 14.42000 1.464000  14.97000 2.079000  13.87000 2.063000  1.099000       2.928000  
1 1 1 9  8  56 o 14.96000 2.191000  15.09000 3.411000  14.83000 2.752000  0.2528000      4.383000  
1 1 1 9  8  57 o 16.58000 2.094000  14.34000 3.549000  18.82000 2.223000  -4.482000      4.187000  
1 1 1 9  8  58 o 7.713000 3.287000  ?        ?         7.713000 3.287000  ?              ?         
1 1 1 9  8  59 o 29.08000 1.785000  ?        ?         29.08000 1.785000  ?              ?         
1 1 1 9  8  60 o 17.49000 3.038000  ?        ?         17.49000 3.038000  ?              ?         
1 1 1 9  8  61 o 13.80000 3.824000  ?        ?         13.80000 3.824000  ?              ?         
1 1 1 9  9  0  o 211.6000 2.485000  211.6000 2.485000  211.6000 2.485000  -0.000000      0.000000  
1 1 1 9  9  1  o 100.7000 0.8609000 100.9000 1.222000  100.4000 1.213000  0.4963000      1.722000  
1 1 1 9  9  2  o 108.5000 0.9212000 108.0000 1.297000  109.0000 1.308000  -0.9512000     1.842000  
1 1 1 9  9  3  o 226.9000 1.884000  225.6000 2.649000  228.1000 2.679000  -2.475000      3.767000  
1 1 1 9  9  4  o 116.1000 0.9813000 117.2000 1.400000  115.0000 1.375000  2.193000       1.963000  
1 1 1 9  9  5  o 265.1000 2.198000  263.1000 3.085000  267.1000 3.132000  -3.924000      4.396000  
1 1 1 9  9  6  o 68.45000 0.7162000 70.59000 1.039000  66.30000 0.9866000 4.290000       1.432000  
1 1 1 9  9  7  f 39.23000 0.5649000 40.19000 0.7911000 38.26000 0.8066000 1.931000       1.130000  
1 1 1 9  9  8  o 150.0000 1.448000  151.3000 2.064000  148.7000 2.030000  2.627000       2.895000  
1 1 1 9  9  9  o 93.72000 0.9864000 94.79000 1.621000  92.64000 1.125000  2.159000       1.973000  
1 1 1 9  9  10 o 150.6000 1.360000  151.2000 2.063000  150.0000 1.772000  1.204000       2.720000  
1 1 1 9  9  11 o 158.0000 1.425000  158.1000 1.866000  158.0000 2.154000  0.3612000E-01  2.849000  
1 1 1 9  9  12 o 170.7000 1.535000  172.2000 2.030000  169.2000 2.304000  2.967000       3.071000  
1 1 1 9  9  13 o 146.6000 1.265000  147.1000 1.555000  146.2000 1.996000  0.9025000      2.530000  
1 1 1 9  9  14 o 173.1000 1.486000  174.9000 1.842000  171.4000 2.333000  3.528000       2.972000  
1 1 1 9  9  15 o 124.1000 1.235000  123.9000 1.316000  124.3000 2.090000  -0.4779000     2.470000  
1 1 1 9  9  16 o 59.28000 0.5975000 60.28000 0.7946000 58.29000 0.8924000 1.986000       1.195000  
1 1 1 9  9  17 o 108.5000 0.9453000 111.0000 1.186000  106.1000 1.472000  4.814000       1.891000  
1 1 1 9  9  18 o 28.43000 0.5777000 27.53000 0.8530000 29.32000 0.7794000 -1.782000      1.155000  
1 1 1 9  9  19 o 9.909000 1.156000  9.843000 1.433000  9.975000 1.814000  -0.1324000     2.312000  
1 1 1 9  9  20 o 54.56000 0.6102000 55.29000 0.8632000 53.83000 0.8627000 1.459000       1.220000  
1 1 1 9  9  21 o 157.9000 1.424000  159.9000 1.889000  155.9000 2.131000  3.998000       2.847000  
1 1 1 9  9  22 o 80.94000 1.005000  84.42000 1.455000  77.45000 1.386000  6.969000       2.009000  
1 1 1 9  9  23 o 168.9000 1.630000  167.8000 2.290000  170.1000 2.321000  -2.272000      3.261000  
1 1 1 9  9  24 o 89.12000 0.8460000 88.88000 1.286000  89.36000 1.100000  -0.4859000     1.692000  
1 1 1 9  9  25 o 90.03000 0.9031000 90.45000 1.291000  89.62000 1.264000  0.8239000      1.806000  
1 1 1 9  9  26 o 109.9000 1.080000  109.5000 1.529000  110.3000 1.527000  -0.7987000     2.161000  
1 1 1 9  9  27 o 10.30000 1.290000  9.812000 2.021000  10.79000 1.605000  -0.9762000     2.581000  
1 1 1 9  9  28 o 114.6000 0.9736000 114.6000 1.378000  114.6000 1.376000  0.1986000E-01  1.947000  
1 1 1 9  9  29 o 67.48000 0.6717000 66.03000 1.007000  68.93000 0.8894000 -2.901000      1.343000  
1 1 1 9  9  30 o 87.66000 0.8253000 86.73000 1.239000  88.58000 1.090000  -1.849000      1.651000  
1 1 1 9  9  31 o 54.38000 0.5574000 54.24000 0.7951000 54.53000 0.7815000 -0.2860000     1.115000  
1 1 1 9  9  32 o 84.86000 0.8174000 85.34000 1.246000  84.38000 1.058000  0.9617000      1.635000  
1 1 1 9  9  33 o 75.83000 0.7926000 77.47000 1.133000  74.19000 1.109000  3.283000       1.585000  
1 1 1 9  9  34 o 66.67000 0.6734000 67.58000 1.034000  65.76000 0.8630000 1.823000       1.347000  
1 1 1 9  9  35 o 75.61000 0.7266000 73.93000 1.080000  77.29000 0.9724000 -3.353000      1.453000  
1 1 1 9  9  36 o 67.81000 0.6206000 67.70000 0.8787000 67.92000 0.8767000 -0.2198000     1.241000  
1 1 1 9  9  37 o 27.41000 0.5136000 27.17000 0.7423000 27.65000 0.7101000 -0.4772000     1.027000  
1 1 1 9  9  38 o 13.71000 0.8752000 13.78000 1.273000  13.63000 1.201000  0.1451000      1.750000  
1 1 1 9  9  39 o 38.13000 0.5436000 38.90000 0.7044000 37.35000 0.8282000 1.547000       1.087000  
1 1 1 9  9  40 o 26.48000 0.6551000 26.65000 0.7908000 26.31000 1.045000  0.3434000      1.310000  
1 1 1 9  9  41 o 34.20000 0.6260000 33.64000 0.9916000 34.76000 0.7642000 -1.122000      1.252000  
1 1 1 9  9  42 o 39.48000 0.5406000 39.92000 0.8165000 39.04000 0.7087000 0.8847000      1.081000  
1 1 1 9  9  43 o 16.14000 1.177000  16.46000 1.681000  15.81000 1.648000  0.6510000      2.354000  
1 1 1 9  9  44 o 34.65000 0.5743000 34.93000 0.7555000 34.36000 0.8651000 0.5713000      1.149000  
1 1 1 9  9  45 o 29.94000 0.5462000 30.06000 0.7962000 29.82000 0.7479000 0.2457000      1.092000  
1 1 1 9  9  46 o 16.40000 0.8513000 16.47000 1.260000  16.33000 1.145000  0.1413000      1.703000  
1 1 1 9  9  47 o 30.02000 0.7008000 29.26000 1.156000  30.78000 0.7927000 -1.518000      1.402000  
1 1 1 9  9  48 o 8.972000 1.613000  10.15000 2.065000  7.793000 2.478000  2.358000       3.226000  
1 1 1 9  9  49 o 22.76000 0.6752000 22.75000 0.9816000 22.76000 0.9275000 -0.7187000E-02 1.350000  
1 1 1 9  9  50 o 9.484000 1.509000  8.475000 2.351000  10.49000 1.892000  -2.016000      3.018000  
1 1 1 9  9  51 o 19.93000 0.7803000 20.42000 1.115000  19.45000 1.092000  0.9693000      1.561000  
1 1 1 9  9  52 o 29.86000 0.6067000 30.19000 0.8699000 29.54000 0.8461000 0.6495000      1.213000  
1 1 1 9  9  53 o 5.913000 1.753000  6.390000 2.677000  5.437000 2.264000  0.9532000      3.506000  
1 1 1 9  9  54 o 13.19000 1.504000  12.41000 2.542000  13.96000 1.606000  -1.552000      3.007000  
1 1 1 9  9  55 o 19.71000 1.711000  20.55000 2.802000  18.87000 1.965000  1.679000       3.423000  
1 1 1 9  9  58 o 23.01000 2.064000  ?        ?         23.01000 2.064000  ?              ?         
1 1 1 9  9  59 o 12.85000 3.492000  ?        ?         12.85000 3.492000  ?              ?         
1 1 1 9  9  60 o 18.57000 3.028000  ?        ?         18.57000 3.028000  ?              ?         
1 1 1 9  10 0  o 65.86000 0.8541000 65.86000 0.8541000 65.86000 0.8541000 0.000000       0.000000  
1 1 1 9  10 1  o 44.77000 0.4994000 45.07000 0.7073000 44.46000 0.7054000 0.6076000      0.9989000 
1 1 1 9  10 2  o 80.69000 0.7065000 80.69000 0.9987000 80.68000 0.9995000 0.7416000E-02  1.413000  
1 1 1 9  10 3  o 166.5000 1.388000  164.6000 1.941000  168.4000 1.984000  -3.729000      2.775000  
1 1 1 9  10 4  f 149.6000 1.250000  150.6000 1.779000  148.7000 1.758000  1.847000       2.501000  
1 1 1 9  10 5  o 163.3000 1.471000  163.4000 1.927000  163.2000 2.223000  0.2041000      2.942000  
1 1 1 9  10 6  o 47.78000 0.6484000 47.00000 0.9963000 48.56000 0.8301000 -1.566000      1.297000  
1 1 1 9  10 7  o 138.1000 1.251000  138.7000 1.899000  137.6000 1.631000  1.130000       2.503000  
1 1 1 9  10 8  o 317.9000 2.850000  318.8000 4.320000  317.1000 3.720000  1.635000       5.701000  
1 1 1 9  10 9  o 128.0000 1.163000  128.6000 1.764000  127.4000 1.516000  1.146000       2.326000  
1 1 1 9  10 10 o 144.7000 1.306000  145.7000 1.721000  143.7000 1.964000  1.992000       2.611000  
1 1 1 9  10 11 o 179.8000 1.615000  181.0000 2.129000  178.6000 2.429000  2.379000       3.231000  
1 1 1 9  10 12 o 83.44000 0.7801000 86.26000 1.056000  80.63000 1.148000  5.631000       1.560000  
1 1 1 9  10 13 o 157.0000 1.413000  159.3000 1.880000  154.7000 2.111000  4.556000       2.827000  
1 1 1 9  10 14 o 236.2000 2.026000  236.3000 2.481000  236.0000 3.203000  0.2512000      4.052000  
1 1 1 9  10 15 o 46.48000 0.5283000 45.94000 0.6962000 47.02000 0.7947000 -1.076000      1.057000  
1 1 1 9  10 16 o 16.03000 0.7292000 16.98000 0.8351000 15.07000 1.196000  1.911000       1.458000  
1 1 1 9  10 17 o 50.46000 0.5175000 50.31000 0.6338000 50.61000 0.8183000 -0.2938000     1.035000  
1 1 1 9  10 18 o 118.0000 1.074000  118.6000 1.413000  117.3000 1.618000  1.231000       2.148000  
1 1 1 9  10 19 f 77.43000 0.7386000 77.52000 0.9653000 77.33000 1.118000  0.1919000      1.477000  
1 1 1 9  10 20 f 130.9000 1.305000  130.9000 1.390000  130.9000 2.208000  0.6036000E-01  2.609000  
1 1 1 9  10 21 o 139.7000 1.354000  138.7000 1.900000  140.8000 1.930000  -2.105000      2.708000  
1 1 1 9  10 22 o 144.2000 1.396000  145.3000 1.987000  143.0000 1.961000  2.336000       2.792000  
1 1 1 9  10 23 o 71.28000 0.7623000 72.75000 1.102000  69.82000 1.054000  2.931000       1.525000  
1 1 1 9  10 24 o 94.84000 0.9445000 95.83000 1.356000  93.85000 1.315000  1.976000       1.889000  
1 1 1 9  10 25 o 32.43000 0.5974000 32.46000 0.9221000 32.41000 0.7597000 0.4957000E-01  1.195000  
1 1 1 9  10 26 o 113.0000 0.9610000 113.0000 1.360000  113.1000 1.358000  -0.1080000     1.922000  
1 1 1 9  10 27 o 59.68000 0.6268000 60.83000 0.9733000 58.52000 0.7899000 2.308000       1.254000  
1 1 1 9  10 28 o 47.62000 0.5200000 47.56000 0.7477000 47.68000 0.7230000 -0.1212000     1.040000  
1 1 1 9  10 29 o 125.1000 1.059000  124.6000 1.493000  125.7000 1.502000  -1.121000      2.118000  
1 1 1 9  10 30 o 116.9000 0.9947000 116.9000 1.408000  116.9000 1.405000  0.3603000E-01  1.989000  
1 1 1 9  10 31 o 45.87000 0.6242000 44.92000 0.8700000 46.82000 0.8953000 -1.901000      1.248000  
1 1 1 9  10 32 o 38.30000 0.5030000 38.33000 0.7292000 38.28000 0.6930000 0.4643000E-01  1.006000  
1 1 1 9  10 33 f 75.14000 0.6755000 74.85000 0.9558000 75.43000 0.9549000 -0.5730000     1.351000  
1 1 1 9  10 34 o 21.77000 0.5892000 22.05000 0.8562000 21.50000 0.8098000 0.5481000      1.178000  
1 1 1 9  10 35 o 25.02000 0.5292000 25.34000 0.7690000 24.69000 0.7272000 0.6516000      1.058000  
1 1 1 9  10 36 f 26.14000 0.5215000 26.38000 0.7555000 25.91000 0.7190000 0.4785000      1.043000  
1 1 1 9  10 37 o 14.78000 0.8149000 13.76000 1.273000  15.80000 1.018000  -2.034000      1.630000  
1 1 1 9  10 38 o 53.57000 0.5384000 53.17000 0.7628000 53.96000 0.7599000 -0.7899000     1.077000  
1 1 1 9  10 39 o 10.53000 1.192000  12.23000 1.467000  8.824000 1.878000  3.403000       2.383000  
1 1 1 9  10 40 o 10.40000 1.533000  11.47000 2.096000  9.331000 2.237000  2.142000       3.065000  
1 1 1 9  10 41 o 25.96000 0.6241000 25.83000 0.8021000 26.09000 0.9565000 -0.2621000     1.248000  
1 1 1 9  10 42 o 43.17000 0.6344000 42.69000 0.8716000 43.65000 0.9219000 -0.9661000     1.269000  
1 1 1 9  10 43 o 36.20000 0.5724000 36.01000 0.8467000 36.38000 0.7705000 -0.3612000     1.145000  
1 1 1 9  10 44 o 14.17000 1.077000  14.67000 1.489000  13.67000 1.557000  1.001000       2.154000  
1 1 1 9  10 45 o 24.60000 0.6722000 24.83000 0.8947000 24.37000 1.003000  0.4597000      1.344000  
1 1 1 9  10 46 o 38.37000 0.5320000 38.76000 0.7654000 37.99000 0.7390000 0.7701000      1.064000  
1 1 1 9  10 47 o 14.15000 1.024000  13.77000 1.527000  14.52000 1.365000  -0.7497000     2.048000  
1 1 1 9  10 48 o 13.81000 1.180000  13.64000 1.878000  13.98000 1.429000  -0.3420000     2.359000  
1 1 1 9  10 49 o 28.08000 0.6042000 28.68000 0.8680000 27.48000 0.8408000 1.202000       1.208000  
1 1 1 9  10 50 o 29.91000 0.6266000 30.24000 0.8513000 29.58000 0.9197000 0.6582000      1.253000  
1 1 1 9  10 51 o 20.55000 0.7647000 20.37000 1.114000  20.73000 1.048000  -0.3627000     1.529000  
1 1 1 9  10 52 o 12.78000 1.496000  12.83000 2.460000  12.73000 1.705000  0.9959000E-01  2.993000  
1 1 1 9  10 53 o 33.50000 0.7246000 33.09000 1.185000  33.91000 0.8343000 -0.8196000     1.449000  
1 1 1 9  10 54 o 19.62000 1.747000  22.30000 2.716000  16.95000 2.198000  5.350000       3.494000  
1 1 1 9  10 55 o 21.02000 1.967000  ?        ?         21.02000 1.967000  ?              ?         
1 1 1 9  10 56 o 7.682000 3.224000  ?        ?         7.682000 3.224000  ?              ?         
1 1 1 9  11 0  o 163.5000 1.929000  163.5000 1.929000  163.5000 1.929000  0.000000       0.000000  
1 1 1 9  11 1  o 188.5000 1.567000  189.2000 2.226000  187.7000 2.207000  1.556000       3.135000  
1 1 1 9  11 2  o 14.86000 0.9838000 14.76000 1.358000  14.96000 1.423000  -0.2018000     1.968000  
1 1 1 9  11 3  o 99.43000 0.9178000 98.42000 1.188000  100.4000 1.399000  -2.010000      1.836000  
1 1 1 9  11 4  o 53.78000 0.5691000 53.41000 0.8603000 54.14000 0.7452000 -0.7305000     1.138000  
1 1 1 9  11 5  f 96.67000 0.8259000 96.40000 1.166000  96.94000 1.170000  -0.5307000     1.652000  
1 1 1 9  11 6  o 173.9000 1.449000  174.1000 2.050000  173.7000 2.047000  0.3478000      2.897000  
1 1 1 9  11 7  o 101.7000 0.8653000 102.1000 1.228000  101.3000 1.220000  0.8077000      1.731000  
1 1 1 9  11 8  o 176.3000 1.587000  176.7000 2.085000  175.9000 2.393000  0.7374000      3.174000  
1 1 1 9  11 9  o 162.1000 1.460000  162.8000 1.919000  161.4000 2.200000  1.409000       2.919000  
1 1 1 9  11 10 o 195.2000 1.751000  197.8000 2.325000  192.7000 2.619000  5.074000       3.502000  
1 1 1 9  11 11 o 52.68000 0.5602000 51.91000 0.7279000 53.45000 0.8518000 -1.540000      1.120000  
1 1 1 9  11 12 o 269.7000 2.417000  271.8000 3.191000  267.7000 3.632000  4.038000       4.835000  
1 1 1 9  11 13 o 159.9000 1.443000  158.9000 1.877000  160.9000 2.193000  -1.968000      2.887000  
1 1 1 9  11 14 o 166.8000 1.502000  168.0000 1.983000  165.5000 2.256000  2.490000       3.004000  
1 1 1 9  11 15 o 109.7000 1.001000  112.1000 1.341000  107.3000 1.487000  4.779000       2.003000  
1 1 1 9  11 16 o 88.88000 0.8279000 89.22000 1.089000  88.53000 1.248000  0.6940000      1.656000  
1 1 1 9  11 17 o 107.1000 1.073000  108.5000 1.164000  105.8000 1.803000  2.649000       2.146000  
1 1 1 9  11 18 o 81.54000 0.7319000 82.91000 0.9112000 80.16000 1.146000  2.747000       1.464000  
1 1 1 9  11 19 o 119.3000 1.040000  119.3000 1.273000  119.3000 1.646000  0.2225000E-01  2.081000  
1 1 1 9  11 20 o 4.910000 1.486000  5.739000 2.289000  4.080000 1.895000  1.660000       2.972000  
1 1 1 9  11 21 o 127.2000 1.239000  126.8000 1.744000  127.7000 1.760000  -0.9009000     2.478000  
1 1 1 9  11 22 o 114.5000 1.004000  116.1000 1.250000  112.9000 1.572000  3.171000       2.008000  
1 1 1 9  11 23 o 50.13000 0.6467000 48.79000 0.7561000 51.47000 1.049000  -2.683000      1.293000  
1 1 1 9  11 24 o 77.79000 0.8947000 78.35000 1.154000  77.23000 1.368000  1.113000       1.789000  
1 1 1 9  11 25 o 130.9000 1.102000  131.3000 1.566000  130.5000 1.551000  0.8667000      2.204000  
1 1 1 9  11 26 o 123.5000 1.043000  123.6000 1.480000  123.3000 1.471000  0.3324000      2.087000  
1 1 1 9  11 27 o 192.5000 1.605000  192.0000 2.266000  193.0000 2.274000  -0.9309000     3.211000  
1 1 1 9  11 28 o 76.22000 0.6837000 75.60000 0.9665000 76.85000 0.9672000 -1.260000      1.367000  
1 1 1 9  11 29 o 93.12000 0.8097000 93.17000 1.150000  93.08000 1.140000  0.9014000E-01  1.619000  
1 1 1 9  11 30 o 43.01000 0.5381000 43.53000 0.7839000 42.49000 0.7374000 1.041000       1.076000  
1 1 1 9  11 31 o 52.18000 0.5815000 50.86000 0.8742000 53.50000 0.7670000 -2.641000      1.163000  
1 1 1 9  11 32 o 35.17000 0.6303000 37.06000 0.9464000 33.27000 0.8327000 3.789000       1.261000  
1 1 1 9  11 33 o 55.66000 0.5448000 55.27000 0.7744000 56.04000 0.7664000 -0.7689000     1.090000  
1 1 1 9  11 34 o 46.60000 0.5013000 46.30000 0.7160000 46.90000 0.7020000 -0.6004000     1.003000  
1 1 1 9  11 35 o 30.25000 0.4895000 29.86000 0.7150000 30.63000 0.6686000 -0.7766000     0.9789000 
1 1 1 9  11 36 o 35.40000 0.4851000 35.08000 0.6993000 35.73000 0.6726000 -0.6525000     0.9703000 
1 1 1 9  11 37 o 13.80000 0.8636000 15.25000 1.168000  12.36000 1.273000  2.889000       1.727000  
1 1 1 9  11 38 o 43.46000 0.5330000 43.35000 0.8069000 43.57000 0.6966000 -0.2114000     1.066000  
1 1 1 9  11 39 o 19.62000 0.7940000 19.69000 1.315000  19.55000 0.8904000 0.1444000      1.588000  
1 1 1 9  11 40 o 8.257000 1.415000  9.961000 1.858000  6.553000 2.134000  3.407000       2.829000  
1 1 1 9  11 41 o 8.612000 1.751000  6.609000 2.460000  10.61000 2.493000  -4.005000      3.502000  
1 1 1 9  11 42 o 13.84000 1.088000  13.83000 1.413000  13.85000 1.656000  -0.1545000E-01 2.177000  
1 1 1 9  11 43 o 14.60000 0.9228000 14.28000 1.347000  14.92000 1.262000  -0.6377000     1.846000  
1 1 1 9  11 44 o 34.49000 0.5739000 34.83000 0.8481000 34.16000 0.7733000 0.6641000      1.148000  
1 1 1 9  11 45 o 43.94000 0.5656000 43.61000 0.8509000 44.27000 0.7452000 -0.6543000     1.131000  
1 1 1 9  11 46 o 21.20000 0.7831000 22.25000 0.9953000 20.14000 1.209000  2.110000       1.566000  
1 1 1 9  11 47 o 47.61000 0.6038000 48.31000 0.7873000 46.90000 0.9158000 1.417000       1.208000  
1 1 1 9  11 48 o 22.27000 0.6946000 22.39000 1.005000  22.15000 0.9590000 0.2471000      1.389000  
1 1 1 9  11 49 o 18.14000 0.8358000 17.43000 1.253000  18.86000 1.106000  -1.433000      1.672000  
1 1 1 9  11 50 o 16.38000 1.116000  16.10000 1.841000  16.66000 1.262000  -0.5547000     2.232000  
1 1 1 9  11 51 o 16.69000 1.176000  16.52000 1.936000  16.86000 1.337000  -0.3396000     2.353000  
1 1 1 9  11 52 o 15.48000 1.413000  15.81000 2.037000  15.16000 1.960000  0.6443000      2.826000  
1 1 1 9  11 53 o 15.94000 2.417000  ?        ?         15.94000 2.417000  ?              ?         
1 1 1 9  11 54 o 11.98000 3.111000  ?        ?         11.98000 3.111000  ?              ?         
1 1 1 9  11 55 o 10.62000 3.410000  ?        ?         10.62000 3.410000  ?              ?         
1 1 1 9  11 56 o 28.60000 1.767000  ?        ?         28.60000 1.767000  ?              ?         
1 1 1 9  11 57 o 26.21000 1.899000  ?        ?         26.21000 1.899000  ?              ?         
1 1 1 9  12 0  o 219.6000 2.980000  219.6000 2.980000  219.6000 2.980000  0.000000       0.000000  
1 1 1 9  12 1  o 118.5000 1.079000  118.5000 1.633000  118.4000 1.412000  0.9382000E-01  2.159000  
1 1 1 9  12 2  o 118.3000 1.077000  118.2000 1.628000  118.5000 1.412000  -0.2736000     2.155000  
1 1 1 9  12 3  o 40.33000 0.4692000 40.20000 0.6669000 40.46000 0.6602000 -0.2520000     0.9385000 
1 1 1 9  12 4  o 119.9000 1.009000  119.0000 1.417000  120.8000 1.437000  -1.763000      2.019000  
1 1 1 9  12 5  o 61.27000 0.6142000 61.23000 0.9294000 61.31000 0.8034000 -0.8102000E-01 1.228000  
1 1 1 9  12 6  o 238.4000 1.979000  240.3000 2.821000  236.4000 2.776000  3.831000       3.958000  
1 1 1 9  12 7  o 206.2000 1.768000  207.2000 2.177000  205.3000 2.788000  1.895000       3.537000  
1 1 1 9  12 8  o 127.0000 1.102000  127.2000 1.351000  126.9000 1.742000  0.3907000      2.204000  
1 1 1 9  12 9  o 44.46000 0.4983000 43.90000 0.6109000 45.02000 0.7875000 -1.126000      0.9966000 
1 1 1 9  12 10 o 133.5000 1.209000  134.5000 1.596000  132.5000 1.816000  2.047000       2.418000  
1 1 1 9  12 11 o 69.49000 0.6733000 68.35000 0.8680000 70.62000 1.030000  -2.264000      1.347000  
1 1 1 9  12 12 o 68.13000 0.6614000 69.07000 0.8762000 67.18000 0.9910000 1.886000       1.323000  
1 1 1 9  12 13 o 169.7000 1.527000  171.0000 2.014000  168.5000 2.294000  2.519000       3.053000  
1 1 1 9  12 14 o 51.53000 0.6010000 51.58000 0.8633000 51.48000 0.8364000 0.9119000E-01  1.202000  
1 1 1 9  12 15 o 56.27000 0.6619000 57.18000 0.7752000 55.36000 1.073000  1.823000       1.324000  
1 1 1 9  12 16 o 130.4000 1.185000  129.3000 1.537000  131.5000 1.804000  -2.121000      2.369000  
1 1 1 9  12 17 o 118.8000 1.034000  119.8000 1.279000  117.8000 1.625000  1.998000       2.068000  
1 1 1 9  12 18 o 75.60000 0.6910000 75.81000 0.8474000 75.38000 1.092000  0.4353000      1.382000  
1 1 1 9  12 19 o 147.6000 1.427000  147.2000 2.012000  147.9000 2.024000  -0.6942000     2.854000  
1 1 1 9  12 20 o 132.3000 1.287000  133.7000 1.835000  130.9000 1.805000  2.746000       2.574000  
1 1 1 9  12 21 o 171.7000 1.477000  173.9000 1.836000  169.5000 2.313000  4.309000       2.953000  
1 1 1 9  12 22 o 67.42000 0.7563000 68.15000 0.8935000 66.70000 1.220000  1.451000       1.513000  
1 1 1 9  12 23 o 20.45000 0.8245000 21.18000 1.107000  19.72000 1.222000  1.467000       1.649000  
1 1 1 9  12 24 o 80.32000 0.7686000 81.50000 1.027000  79.15000 1.143000  2.351000       1.537000  
1 1 1 9  12 25 o 85.86000 0.7500000 86.27000 1.071000  85.44000 1.050000  0.8284000      1.500000  
1 1 1 9  12 26 o 150.0000 1.258000  151.0000 1.791000  149.0000 1.766000  1.989000       2.515000  
1 1 1 9  12 27 o 57.60000 0.5665000 56.31000 0.8081000 58.88000 0.7943000 -2.569000      1.133000  
1 1 1 9  12 28 o 91.95000 0.8011000 92.06000 1.139000  91.84000 1.127000  0.2131000      1.602000  
1 1 1 9  12 29 o 59.73000 0.5904000 59.48000 0.8453000 59.98000 0.8244000 -0.5046000     1.181000  
1 1 1 9  12 30 o 5.092000 1.508000  5.165000 2.203000  5.020000 2.060000  0.1456000      3.017000  
1 1 1 9  12 31 o 35.41000 0.4982000 35.21000 0.7366000 35.60000 0.6711000 -0.3882000     0.9964000 
1 1 1 9  12 32 o 34.94000 0.4784000 35.14000 0.6973000 34.74000 0.6553000 0.4013000      0.9569000 
1 1 1 9  12 33 o 58.91000 0.5624000 58.58000 0.7987000 59.23000 0.7920000 -0.6538000     1.125000  
1 1 1 9  12 34 o 50.66000 0.5205000 50.97000 0.7463000 50.35000 0.7258000 0.6129000      1.041000  
1 1 1 9  12 35 o 43.27000 0.4961000 42.72000 0.7120000 43.82000 0.6909000 -1.092000      0.9921000 
1 1 1 9  12 36 o 77.30000 0.6889000 77.56000 0.9793000 77.05000 0.9690000 0.5088000      1.378000  
1 1 1 9  12 37 f 37.43000 0.4890000 38.13000 0.7103000 36.73000 0.6722000 1.401000       0.9779000 
1 1 1 9  12 38 o 37.76000 0.5968000 37.61000 0.9856000 37.91000 0.6732000 -0.2975000     1.194000  
1 1 1 9  12 39 o 32.60000 0.4983000 32.58000 0.7253000 32.63000 0.6835000 -0.4365000E-01 0.9966000 
1 1 1 9  12 40 o 7.635000 1.649000  8.738000 2.396000  6.533000 2.267000  2.205000       3.298000  
1 1 1 9  12 41 o 57.47000 0.5721000 57.88000 0.8193000 57.06000 0.7987000 0.8242000      1.144000  
1 1 1 9  12 42 o 43.77000 0.5717000 44.34000 0.7479000 43.20000 0.8649000 1.137000       1.143000  
1 1 1 9  12 43 o 17.35000 0.8807000 17.70000 1.140000  17.00000 1.343000  0.6994000      1.761000  
1 1 1 9  12 44 o 20.17000 0.7101000 19.95000 1.034000  20.40000 0.9739000 -0.4511000     1.420000  
1 1 1 9  12 45 o 38.55000 0.5511000 38.15000 0.7718000 38.95000 0.7868000 -0.8042000     1.102000  
1 1 1 9  12 46 o 6.670000 1.655000  5.962000 2.388000  7.379000 2.292000  -1.418000      3.310000  
1 1 1 9  12 47 o 11.69000 1.353000  12.49000 1.644000  10.89000 2.150000  1.597000       2.707000  
1 1 1 9  12 48 o 27.33000 0.6656000 27.96000 0.8625000 26.70000 1.014000  1.256000       1.331000  
1 1 1 9  12 49 o 22.01000 0.7260000 21.05000 1.087000  22.96000 0.9625000 -1.910000      1.452000  
1 1 1 9  12 50 o 24.98000 0.8197000 24.94000 1.346000  25.02000 0.9356000 -0.7583000E-01 1.639000  
1 1 1 9  12 51 o 28.29000 0.8616000 27.99000 1.308000  28.59000 1.122000  -0.5990000     1.723000  
1 1 1 9  12 52 o 5.359000 2.519000  ?        ?         5.359000 2.519000  ?              ?         
1 1 1 9  12 53 o 14.71000 2.617000  ?        ?         14.71000 2.617000  ?              ?         
1 1 1 9  12 54 o 29.23000 1.651000  ?        ?         29.23000 1.651000  ?              ?         
1 1 1 9  12 55 f 22.01000 2.081000  ?        ?         22.01000 2.081000  ?              ?         
1 1 1 9  12 56 o 16.58000 2.790000  ?        ?         16.58000 2.790000  ?              ?         
1 1 1 9  13 0  o 82.06000 1.011000  82.06000 1.011000  82.06000 1.011000  -0.000000      0.000000  
1 1 1 9  13 1  o 152.3000 1.374000  152.6000 1.802000  152.0000 2.074000  0.5548000      2.747000  
1 1 1 9  13 2  o 128.9000 1.170000  128.4000 1.524000  129.4000 1.775000  -1.049000      2.339000  
1 1 1 9  13 3  f 217.4000 1.949000  216.6000 2.939000  218.1000 2.561000  -1.479000      3.899000  
1 1 1 9  13 4  o 121.4000 1.022000  122.3000 1.455000  120.5000 1.434000  1.869000       2.043000  
1 1 1 9  13 5  o 152.9000 1.381000  152.2000 1.797000  153.7000 2.099000  -1.599000      2.763000  
1 1 1 9  13 6  o 121.9000 1.058000  122.8000 1.306000  121.0000 1.665000  1.837000       2.116000  
1 1 1 9  13 7  o 91.47000 0.8115000 91.15000 0.9890000 91.78000 1.287000  -0.6298000     1.623000  
1 1 1 9  13 8  o 38.43000 0.5042000 38.03000 0.6693000 38.83000 0.7542000 -0.8038000     1.008000  
1 1 1 9  13 9  o 48.95000 0.5391000 49.21000 0.7117000 48.69000 0.8101000 0.5229000      1.078000  
1 1 1 9  13 10 o 115.5000 1.051000  116.9000 1.394000  114.1000 1.574000  2.852000       2.103000  
1 1 1 9  13 11 o 68.03000 0.6610000 68.58000 0.8725000 67.48000 0.9932000 1.101000       1.322000  
1 1 1 9  13 12 o 68.14000 0.7470000 69.38000 0.8800000 66.90000 1.207000  2.474000       1.494000  
1 1 1 9  13 13 o 68.06000 0.7133000 68.37000 1.018000  67.74000 0.9996000 0.6292000      1.427000  
1 1 1 9  13 14 o 33.30000 0.5446000 32.55000 0.7710000 34.04000 0.7692000 -1.497000      1.089000  
1 1 1 9  13 15 o 105.7000 0.9686000 107.7000 1.294000  103.7000 1.442000  3.987000       1.937000  
1 1 1 9  13 16 f 59.99000 0.6116000 60.84000 0.8132000 59.13000 0.9137000 1.703000       1.223000  
1 1 1 9  13 17 o 115.4000 1.053000  117.4000 1.405000  113.3000 1.568000  4.080000       2.105000  
1 1 1 9  13 18 o 42.86000 0.8287000 ?        ?         42.86000 0.8287000 ?              ?         
1 1 1 9  13 19 o 114.5000 1.122000  113.7000 1.576000  115.2000 1.598000  -1.564000      2.244000  
1 1 1 9  13 20 o 107.9000 0.9494000 108.0000 1.164000  107.9000 1.500000  0.9864000E-01  1.899000  
1 1 1 9  13 21 o 87.18000 0.9285000 86.84000 1.074000  87.52000 1.515000  -0.6750000     1.857000  
1 1 1 9  13 22 o 76.05000 0.8304000 75.08000 0.9556000 77.01000 1.358000  -1.930000      1.661000  
1 1 1 9  13 23 o 103.5000 0.9152000 102.5000 1.109000  104.5000 1.456000  -1.928000      1.830000  
1 1 1 9  13 24 o 74.55000 0.6881000 75.41000 0.8564000 73.69000 1.077000  1.724000       1.376000  
1 1 1 9  13 25 f 121.5000 1.027000  119.7000 1.436000  123.3000 1.470000  -3.538000      2.055000  
1 1 1 9  13 26 o 86.23000 0.7548000 86.34000 1.075000  86.13000 1.060000  0.2086000      1.510000  
1 1 1 9  13 27 o 79.39000 0.8256000 78.44000 1.167000  80.35000 1.168000  -1.902000      1.651000  
1 1 1 9  13 28 f 87.82000 0.7726000 89.07000 1.113000  86.57000 1.072000  2.496000       1.545000  
1 1 1 9  13 29 o 62.61000 0.5959000 62.53000 0.8548000 62.69000 0.8306000 -0.1637000     1.192000  
1 1 1 9  13 30 o 60.66000 0.6266000 60.70000 0.9567000 60.61000 0.8093000 0.9687000E-01  1.253000  
1 1 1 9  13 31 o 38.92000 0.4787000 39.20000 0.6988000 38.64000 0.6545000 0.5678000      0.9574000 
1 1 1 9  13 32 o 53.46000 0.5276000 54.38000 0.7641000 52.53000 0.7278000 1.847000       1.055000  
1 1 1 9  13 33 o 39.58000 0.4802000 39.59000 0.6999000 39.57000 0.6575000 0.1581000E-01  0.9603000 
1 1 1 9  13 34 o 42.88000 0.4875000 42.99000 0.7061000 42.78000 0.6724000 0.2091000      0.9750000 
1 1 1 9  13 35 o 72.10000 0.6504000 72.81000 0.9320000 71.38000 0.9075000 1.434000       1.301000  
1 1 1 9  13 36 o 10.37000 1.176000  9.899000 1.865000  10.84000 1.434000  -0.9411000     2.353000  
1 1 1 9  13 37 o 33.01000 0.6008000 33.60000 1.001000  32.42000 0.6643000 1.172000       1.202000  
1 1 1 9  13 38 o 32.34000 0.4946000 32.59000 0.7268000 32.08000 0.6710000 0.5142000      0.9892000 
1 1 1 9  13 39 o 7.955000 1.619000  9.357000 2.337000  6.553000 2.240000  2.805000       3.237000  
1 1 1 9  13 40 o 11.65000 1.076000  12.10000 1.566000  11.20000 1.477000  0.9019000      2.152000  
1 1 1 9  13 41 o 34.17000 0.5091000 34.56000 0.7435000 33.79000 0.6955000 0.7670000      1.018000  
1 1 1 9  13 42 o 7.833000 1.533000  8.323000 2.197000  7.344000 2.140000  0.9787000      3.067000  
1 1 1 9  13 43 o 17.76000 0.8746000 18.03000 1.106000  17.49000 1.355000  0.5324000      1.749000  
1 1 1 9  13 44 o 22.46000 0.7465000 22.43000 0.9734000 22.49000 1.132000  -0.6830000E-01 1.493000  
1 1 1 9  13 45 o 16.19000 0.9039000 16.17000 1.312000  16.22000 1.243000  -0.5532000E-01 1.808000  
1 1 1 9  13 46 o 35.94000 0.5590000 35.97000 0.7824000 35.90000 0.7985000 0.6657000E-01  1.118000  
1 1 1 9  13 47 o 38.05000 0.5977000 37.96000 0.8780000 38.14000 0.8114000 -0.1789000     1.195000  
1 1 1 9  13 48 o 12.44000 1.382000  12.46000 1.970000  12.42000 1.940000  0.4449000E-01  2.765000  
1 1 1 9  13 49 o 6.052000 1.761000  7.156000 2.694000  4.949000 2.268000  2.207000       3.521000  
1 1 1 9  13 50 o 33.49000 0.8972000 32.48000 1.458000  34.50000 1.046000  -2.017000      1.794000  
1 1 1 9  13 51 o 16.92000 2.118000  ?        ?         16.92000 2.118000  ?              ?         
1 1 1 9  13 52 o 19.94000 1.903000  ?        ?         19.94000 1.903000  ?              ?         
1 1 1 9  13 53 o 15.81000 2.465000  ?        ?         15.81000 2.465000  ?              ?         
1 1 1 9  13 54 o 8.992000 3.191000  ?        ?         8.992000 3.191000  ?              ?         
1 1 1 9  14 0  o 219.6000 2.580000  219.6000 2.580000  219.6000 2.580000  -0.000000      0.000000  
1 1 1 9  14 1  o 221.7000 1.842000  223.1000 2.622000  220.3000 2.589000  2.872000       3.685000  
1 1 1 9  14 2  o 100.4000 0.8550000 101.3000 1.218000  99.50000 1.200000  1.774000       1.710000  
1 1 1 9  14 3  o 162.1000 1.461000  162.4000 1.917000  161.8000 2.206000  0.6118000      2.922000  
1 1 1 9  14 4  o 25.93000 0.6000000 23.69000 0.7372000 28.18000 0.9468000 -4.485000      1.200000  
1 1 1 9  14 5  o 66.66000 0.6487000 66.76000 0.8505000 66.56000 0.9798000 0.1997000      1.297000  
1 1 1 9  14 6  o 115.2000 1.048000  116.4000 1.387000  114.0000 1.572000  2.405000       2.097000  
1 1 1 9  14 7  o 123.4000 1.069000  124.9000 1.326000  121.9000 1.677000  2.914000       2.138000  
1 1 1 9  14 8  o 58.38000 0.5931000 57.01000 0.7589000 59.75000 0.9116000 -2.743000      1.186000  
1 1 1 9  14 9  o 127.4000 1.154000  129.9000 1.543000  124.9000 1.717000  5.068000       2.308000  
1 1 1 9  14 10 o 62.92000 0.6781000 64.29000 0.7457000 61.55000 1.133000  2.732000       1.356000  
1 1 1 9  14 11 o 125.6000 1.141000  126.1000 1.501000  125.0000 1.718000  1.066000       2.281000  
1 1 1 9  14 12 o 68.43000 0.7173000 68.80000 1.026000  68.05000 1.002000  0.7508000      1.435000  
1 1 1 9  14 13 o 14.79000 0.8895000 14.26000 1.223000  15.32000 1.292000  -1.054000      1.779000  
1 1 1 9  14 14 o 105.7000 0.9721000 105.6000 1.272000  105.8000 1.470000  -0.1421000     1.944000  
1 1 1 9  14 15 o 27.87000 0.5879000 28.20000 0.7841000 27.53000 0.8762000 0.6725000      1.176000  
1 1 1 9  14 16 o 96.77000 1.075000  93.87000 1.633000  99.67000 1.399000  -5.802000      2.150000  
1 1 1 9  14 17 o 125.5000 1.372000  126.5000 2.139000  124.5000 1.718000  2.047000       2.743000  
1 1 1 9  14 18 o 42.38000 0.8079000 ?        ?         42.38000 0.8079000 ?              ?         
1 1 1 9  14 19 o 79.26000 0.8096000 81.09000 1.170000  77.44000 1.120000  3.646000       1.619000  
1 1 1 9  14 20 o 139.2000 1.508000  140.4000 1.932000  138.0000 2.316000  2.444000       3.015000  
1 1 1 9  14 21 o 72.87000 0.8027000 71.56000 0.9232000 74.17000 1.313000  -2.608000      1.605000  
1 1 1 9  14 22 o 87.64000 0.7855000 88.95000 0.9806000 86.33000 1.227000  2.615000       1.571000  
1 1 1 9  14 23 o 93.25000 0.8315000 92.89000 1.016000  93.61000 1.316000  -0.7197000     1.663000  
1 1 1 9  14 24 o 26.16000 0.6314000 29.82000 0.8530000 22.51000 0.9311000 7.303000       1.263000  
1 1 1 9  14 25 o 48.59000 0.6605000 47.25000 1.108000  49.93000 0.7193000 -2.677000      1.321000  
1 1 1 9  14 26 o 71.20000 0.6504000 72.36000 0.9441000 70.05000 0.8949000 2.308000       1.301000  
1 1 1 9  14 27 o 34.91000 0.5614000 34.48000 0.8838000 35.34000 0.6925000 -0.8605000     1.123000  
1 1 1 9  14 28 o 51.74000 0.5355000 51.38000 0.7766000 52.10000 0.7373000 -0.7147000     1.071000  
1 1 1 9  14 29 o 124.1000 1.132000  123.0000 1.700000  125.2000 1.496000  -2.155000      2.265000  
1 1 1 9  14 30 f 83.08000 0.7278000 83.30000 1.037000  82.87000 1.022000  0.4231000      1.456000  
1 1 1 9  14 31 o 33.03000 0.4742000 33.85000 0.7062000 32.21000 0.6331000 1.639000       0.9485000 
1 1 1 9  14 32 o 78.70000 0.6954000 78.24000 0.9851000 79.15000 0.9818000 -0.9199000     1.391000  
1 1 1 9  14 33 o 34.80000 0.4780000 34.54000 0.7073000 35.05000 0.6431000 -0.5111000     0.9559000 
1 1 1 9  14 34 o 38.35000 0.4799000 38.90000 0.7086000 37.80000 0.6474000 1.104000       0.9598000 
1 1 1 9  14 35 o 63.80000 0.5979000 63.73000 0.8568000 63.87000 0.8342000 -0.1414000     1.196000  
1 1 1 9  14 36 o 64.03000 0.7338000 63.47000 1.202000  64.58000 0.8417000 -1.110000      1.468000  
1 1 1 9  14 37 o 34.42000 0.4977000 34.27000 0.7460000 34.57000 0.6591000 -0.2987000     0.9955000 
1 1 1 9  14 38 o 8.126000 1.623000  8.074000 2.485000  8.178000 2.090000  -0.1040000     3.247000  
1 1 1 9  14 39 o 25.30000 0.5570000 25.61000 0.8279000 24.98000 0.7455000 0.6339000      1.114000  
1 1 1 9  14 40 o 9.232000 1.365000  8.309000 2.185000  10.16000 1.636000  -1.846000      2.730000  
1 1 1 9  14 41 o 6.436000 1.571000  6.385000 2.290000  6.487000 2.151000  -0.1022000     3.142000  
1 1 1 9  14 42 f 45.18000 0.5258000 44.82000 0.7576000 45.54000 0.7293000 -0.7191000     1.052000  
1 1 1 9  14 43 o 27.91000 0.5778000 28.21000 0.8442000 27.60000 0.7891000 0.6149000      1.156000  
1 1 1 9  14 44 o 50.43000 0.5599000 49.87000 0.7908000 50.99000 0.7928000 -1.112000      1.120000  
1 1 1 9  14 45 o 34.38000 0.6171000 34.36000 0.8006000 34.39000 0.9393000 -0.3284000E-01 1.234000  
1 1 1 9  14 46 o 8.119000 1.724000  9.019000 2.295000  7.219000 2.573000  1.800000       3.447000  
1 1 1 9  14 47 f 24.04000 0.6861000 24.09000 0.9794000 23.98000 0.9611000 0.1129000      1.372000  
1 1 1 9  14 48 f 15.53000 1.359000  14.06000 2.237000  17.00000 1.543000  -2.943000      2.717000  
1 1 1 9  14 49 o 34.27000 1.064000  33.36000 1.441000  35.19000 1.566000  -1.829000      2.128000  
1 1 1 9  15 0  o 133.4000 1.584000  133.4000 1.584000  133.4000 1.584000  -0.000000      0.000000  
1 1 1 9  15 1  o 126.0000 1.059000  125.1000 1.487000  126.9000 1.508000  -1.784000      2.118000  
1 1 1 9  15 2  o 118.0000 1.028000  118.1000 1.260000  117.9000 1.624000  0.2814000      2.055000  
1 1 1 9  15 3  o 61.55000 0.6155000 61.05000 0.8034000 62.04000 0.9328000 -0.9968000     1.231000  
1 1 1 9  15 4  o 64.82000 0.6827000 64.62000 0.9648000 65.01000 0.9661000 -0.3924000     1.365000  
1 1 1 9  15 5  o 237.4000 2.035000  238.8000 2.507000  236.0000 3.205000  2.744000       4.069000  
1 1 1 9  15 6  o 35.46000 0.7541000 35.46000 0.7541000 ?        ?         ?              ?         
1 1 1 9  15 7  o 68.99000 0.7583000 69.51000 0.8869000 68.48000 1.230000  1.025000       1.517000  
1 1 1 9  15 8  o 170.2000 1.532000  171.3000 2.018000  169.1000 2.305000  2.233000       3.064000  
1 1 1 9  15 9  o 157.9000 1.423000  160.0000 1.891000  155.7000 2.126000  4.266000       2.845000  
1 1 1 9  15 10 o 89.95000 0.8008000 90.64000 0.9878000 89.26000 1.261000  1.380000       1.602000  
1 1 1 9  15 11 o 117.7000 1.075000  117.4000 1.404000  117.9000 1.627000  -0.4757000     2.149000  
1 1 1 9  15 12 o 14.49000 0.9505000 14.51000 1.298000  14.48000 1.389000  0.3121000E-01  1.901000  
1 1 1 9  15 13 o 76.67000 0.7431000 76.04000 0.9716000 77.29000 1.125000  -1.246000      1.486000  
1 1 1 9  15 14 o 80.76000 0.9152000 78.23000 1.383000  83.29000 1.199000  -5.061000      1.830000  
1 1 1 9  15 15 o 82.61000 0.8411000 82.02000 1.184000  83.21000 1.195000  -1.190000      1.682000  
1 1 1 9  15 16 o 83.15000 0.9430000 83.05000 1.463000  83.25000 1.190000  -0.1957000     1.886000  
1 1 1 9  15 17 o 20.43000 1.012000  19.06000 1.769000  21.80000 0.9818000 -2.741000      2.024000  
1 1 1 9  15 18 f 16.32000 0.9446000 17.19000 1.361000  15.45000 1.310000  1.737000       1.889000  
1 1 1 9  15 19 f 85.05000 0.9566000 85.47000 1.229000  84.64000 1.466000  0.8321000      1.913000  
1 1 1 9  15 20 o 60.77000 0.7035000 59.70000 0.8224000 61.84000 1.142000  -2.147000      1.407000  
1 1 1 9  15 21 o 111.0000 1.019000  111.3000 1.341000  110.8000 1.536000  0.5155000      2.039000  
1 1 1 9  15 22 o 137.2000 1.245000  138.5000 1.648000  136.0000 1.867000  2.506000       2.490000  
1 1 1 9  15 23 o 12.95000 1.038000  11.96000 1.554000  13.94000 1.377000  -1.978000      2.076000  
1 1 1 9  15 24 o 129.5000 1.130000  129.2000 1.381000  129.8000 1.789000  -0.5592000     2.260000  
1 1 1 9  15 25 o 36.99000 0.5265000 36.62000 0.7963000 37.35000 0.6890000 -0.7278000     1.053000  
1 1 1 9  15 26 o 52.21000 0.5433000 52.27000 0.7972000 52.15000 0.7383000 0.1178000      1.087000  
1 1 1 9  15 27 o 88.32000 0.7697000 89.26000 1.106000  87.37000 1.070000  1.892000       1.539000  
1 1 1 9  15 28 o 29.83000 0.6714000 29.50000 1.096000  30.15000 0.7751000 -0.6438000     1.343000  
1 1 1 9  15 29 o 27.60000 0.4953000 27.98000 0.7529000 27.21000 0.6437000 0.7699000      0.9906000 
1 1 1 9  15 30 o 66.53000 0.6081000 66.92000 0.8763000 66.14000 0.8434000 0.7772000      1.216000  
1 1 1 9  15 31 o 49.04000 0.5088000 49.12000 0.7444000 48.97000 0.6938000 0.1479000      1.018000  
1 1 1 9  15 32 o 41.79000 0.4886000 41.98000 0.7224000 41.61000 0.6580000 0.3698000      0.9771000 
1 1 1 9  15 33 o 112.0000 0.9540000 112.1000 1.354000  111.9000 1.345000  0.1341000      1.908000  
1 1 1 9  15 34 o 61.78000 0.5856000 61.52000 0.8429000 62.04000 0.8130000 -0.5137000     1.171000  
1 1 1 9  15 35 o 43.60000 0.6087000 43.30000 1.014000  43.90000 0.6740000 -0.5969000     1.217000  
1 1 1 9  15 36 o 21.53000 0.6052000 21.32000 0.9366000 21.73000 0.7666000 -0.4115000     1.210000  
1 1 1 9  15 37 o 19.00000 0.8058000 17.87000 1.338000  20.14000 0.8990000 -2.265000      1.612000  
1 1 1 9  15 38 o 15.08000 0.8291000 14.56000 1.300000  15.61000 1.030000  -1.047000      1.658000  
1 1 1 9  15 39 o 11.04000 1.156000  10.31000 1.856000  11.78000 1.380000  -1.465000      2.313000  
1 1 1 9  15 40 o 23.34000 0.5974000 23.15000 0.9084000 23.52000 0.7762000 -0.3687000     1.195000  
1 1 1 9  15 41 o 25.12000 0.5957000 24.65000 0.8982000 25.59000 0.7825000 -0.9409000     1.191000  
1 1 1 9  15 42 o 41.39000 0.5268000 41.52000 0.7665000 41.25000 0.7230000 0.2677000      1.054000  
1 1 1 9  15 43 o 20.31000 0.7259000 20.28000 1.087000  20.33000 0.9628000 -0.4757000E-01 1.452000  
1 1 1 9  15 44 o 29.34000 0.5680000 28.83000 0.8463000 29.86000 0.7577000 -1.027000      1.136000  
1 1 1 9  15 45 o 16.00000 0.8916000 16.34000 1.305000  15.66000 1.215000  0.6815000      1.783000  
1 1 1 9  15 46 o 30.65000 0.9028000 30.28000 0.8586000 31.01000 1.588000  -0.7292000     1.806000  
1 1 1 9  15 47 o 27.73000 0.9525000 26.69000 1.008000  28.78000 1.617000  -2.096000      1.905000  
1 1 1 9  15 48 o 17.30000 1.691000  16.54000 2.373000  18.05000 2.411000  -1.512000      3.383000  
1 1 1 9  16 0  o 128.8000 1.770000  128.8000 1.770000  128.8000 1.770000  -0.000000      0.000000  
1 1 1 9  16 1  o 145.1000 1.254000  145.5000 1.540000  144.7000 1.979000  0.8324000      2.508000  
1 1 1 9  16 2  o 150.5000 1.301000  150.1000 1.586000  151.0000 2.063000  -0.9618000     2.603000  
1 1 1 9  16 3  o 53.91000 0.6067000 52.76000 0.8433000 55.06000 0.8726000 -2.304000      1.213000  
1 1 1 9  16 4  o 91.75000 0.9346000 91.58000 0.9963000 91.92000 1.582000  -0.3397000     1.869000  
1 1 1 9  16 5  o 30.73000 0.5634000 30.88000 0.6083000 30.58000 0.9484000 0.2984000      1.127000  
1 1 1 9  16 6  o 85.02000 0.8524000 86.70000 1.222000  83.33000 1.188000  3.370000       1.705000  
1 1 1 9  16 7  o 204.1000 1.757000  203.4000 2.140000  204.8000 2.786000  -1.389000      3.513000  
1 1 1 9  16 8  o 102.7000 0.9043000 103.7000 1.118000  101.7000 1.422000  2.012000       1.809000  
1 1 1 9  16 9  o 168.2000 1.445000  170.7000 1.801000  165.6000 2.260000  5.148000       2.890000  
1 1 1 9  16 10 o 120.1000 1.049000  121.2000 1.298000  119.1000 1.647000  2.113000       2.097000  
1 1 1 9  16 11 o 47.23000 0.7338000 46.70000 1.033000  47.76000 1.042000  -1.066000      1.468000  
1 1 1 9  16 12 o 160.5000 1.446000  164.4000 1.945000  156.6000 2.141000  7.818000       2.893000  
1 1 1 9  16 13 o 113.5000 1.040000  114.7000 1.380000  112.2000 1.557000  2.487000       2.081000  
1 1 1 9  16 14 o 14.93000 1.043000  16.08000 1.403000  13.78000 1.543000  2.298000       2.085000  
1 1 1 9  16 15 o 98.53000 1.087000  97.16000 1.667000  99.90000 1.396000  -2.734000      2.174000  
1 1 1 9  16 16 o 117.2000 1.147000  117.9000 1.634000  116.6000 1.611000  1.345000       2.294000  
1 1 1 9  16 17 o 88.56000 0.8910000 87.65000 1.255000  89.47000 1.265000  -1.821000      1.782000  
1 1 1 9  16 18 o 72.22000 0.8366000 72.28000 1.079000  72.16000 1.279000  0.1192000      1.673000  
1 1 1 9  16 19 o 55.52000 0.6567000 57.13000 0.8031000 53.90000 1.039000  3.229000       1.313000  
1 1 1 9  16 20 o 135.0000 1.226000  136.8000 1.630000  133.3000 1.832000  3.453000       2.453000  
1 1 1 9  16 21 o 78.24000 0.7531000 77.98000 0.9936000 78.49000 1.132000  -0.5059000     1.506000  
1 1 1 9  16 22 o 111.6000 1.234000  112.6000 1.930000  110.5000 1.537000  2.043000       2.467000  
1 1 1 9  16 23 o 51.72000 0.5935000 51.95000 0.8073000 51.50000 0.8702000 0.4499000      1.187000  
1 1 1 9  16 24 o 65.29000 0.6684000 65.69000 0.8971000 64.90000 0.9910000 0.7881000      1.337000  
1 1 1 9  16 25 o 44.48000 0.5488000 44.05000 0.7501000 44.91000 0.8015000 -0.8617000     1.098000  
1 1 1 9  16 26 o 24.60000 0.5877000 24.11000 0.8653000 25.09000 0.7956000 -0.9753000     1.175000  
1 1 1 9  16 27 o 22.04000 0.6074000 21.33000 0.8949000 22.74000 0.8214000 -1.405000      1.215000  
1 1 1 9  16 28 o 26.85000 0.4956000 26.76000 0.7663000 26.94000 0.6286000 -0.1781000     0.9911000 
1 1 1 9  16 29 o 13.97000 0.8049000 13.71000 1.283000  14.23000 0.9727000 -0.5165000     1.610000  
1 1 1 9  16 30 o 65.37000 0.6015000 65.68000 0.8681000 65.07000 0.8329000 0.6072000      1.203000  
1 1 1 9  16 31 o 14.92000 0.7804000 15.42000 1.204000  14.42000 0.9929000 0.9941000      1.561000  
1 1 1 9  16 32 o 52.15000 0.5288000 51.80000 0.7670000 52.49000 0.7283000 -0.6899000     1.058000  
1 1 1 9  16 33 o 25.90000 0.5318000 26.51000 0.8113000 25.29000 0.6877000 1.215000       1.064000  
1 1 1 9  16 34 o 39.77000 0.6080000 38.88000 1.022000  40.65000 0.6586000 -1.763000      1.216000  
1 1 1 9  16 35 o 44.93000 0.5018000 44.38000 0.7325000 45.47000 0.6860000 -1.090000      1.004000  
1 1 1 9  16 36 o 13.99000 1.038000  13.47000 1.715000  14.52000 1.169000  -1.056000      2.076000  
1 1 1 9  16 37 o 35.13000 0.5288000 35.81000 0.8185000 34.44000 0.6696000 1.362000       1.058000  
1 1 1 9  16 38 o 66.56000 0.6191000 66.54000 0.8885000 66.58000 0.8625000 -0.3600000E-01 1.238000  
1 1 1 9  16 39 o 18.02000 0.7349000 18.14000 1.138000  17.89000 0.9304000 0.2458000      1.470000  
1 1 1 9  16 40 o 38.59000 0.5134000 38.66000 0.7606000 38.52000 0.6897000 0.1460000      1.027000  
1 1 1 9  16 41 o 27.56000 0.5791000 28.44000 0.8553000 26.68000 0.7809000 1.757000       1.158000  
1 1 1 9  16 42 o 15.26000 0.9147000 15.23000 1.379000  15.29000 1.202000  -0.5783000E-01 1.829000  
1 1 1 9  16 43 o 12.25000 1.137000  12.94000 1.626000  11.56000 1.588000  1.382000       2.273000  
1 1 1 9  16 44 o 11.75000 1.336000  11.72000 1.852000  11.78000 1.927000  -0.6437000E-01 2.673000  
1 1 1 9  16 45 o 17.25000 1.332000  17.12000 1.414000  17.38000 2.258000  -0.2550000     2.665000  
1 1 1 9  16 46 o 30.14000 0.9459000 30.13000 0.9529000 30.16000 1.634000  -0.2758000E-01 1.892000  
1 1 1 9  16 47 o 7.054000 2.105000  6.787000 2.898000  7.321000 3.054000  -0.5338000     4.210000  
1 1 1 9  17 0  o 179.7000 2.445000  179.7000 2.445000  179.7000 2.445000  0.000000       0.000000  
1 1 1 9  17 1  o 188.3000 1.697000  187.4000 2.211000  189.3000 2.575000  -1.856000      3.394000  
1 1 1 9  17 2  o 124.1000 1.284000  123.4000 1.472000  124.7000 2.105000  -1.270000      2.569000  
1 1 1 9  17 3  f 143.1000 1.244000  141.7000 1.504000  144.5000 1.981000  -2.834000      2.488000  
1 1 1 9  17 4  o 74.62000 0.6909000 74.83000 0.8482000 74.40000 1.091000  0.4305000      1.382000  
1 1 1 9  17 5  o 111.5000 0.9779000 111.7000 1.200000  111.3000 1.545000  0.3928000      1.956000  
1 1 1 9  17 6  o 132.1000 1.148000  132.4000 1.409000  131.8000 1.814000  0.5199000      2.296000  
1 1 1 9  17 7  o 82.66000 0.7482000 84.73000 0.9402000 80.59000 1.164000  4.147000       1.496000  
1 1 1 9  17 8  o 47.63000 0.5400000 46.93000 0.6650000 48.34000 0.8510000 -1.417000      1.080000  
1 1 1 9  17 9  o 98.49000 0.8706000 99.84000 1.082000  97.13000 1.365000  2.707000       1.741000  
1 1 1 9  17 10 o 185.2000 1.591000  187.2000 1.974000  183.2000 2.497000  4.045000       3.183000  
1 1 1 9  17 11 o 28.78000 0.6660000 31.79000 0.7526000 25.77000 1.099000  6.018000       1.332000  
1 1 1 9  17 12 o 140.4000 1.272000  140.8000 1.671000  139.9000 1.919000  0.9020000      2.544000  
1 1 1 9  17 13 o 181.8000 1.754000  181.6000 2.480000  182.1000 2.482000  -0.5160000     3.509000  
1 1 1 9  17 14 o 77.89000 0.8888000 76.76000 1.364000  79.02000 1.140000  -2.263000      1.778000  
1 1 1 9  17 15 o 141.2000 1.369000  142.0000 1.946000  140.5000 1.927000  1.463000       2.739000  
1 1 1 9  17 16 o 97.37000 0.9680000 98.06000 1.382000  96.67000 1.356000  1.394000       1.936000  
1 1 1 9  17 17 f 110.6000 1.214000  110.1000 1.535000  111.0000 1.880000  -0.9336000     2.427000  
1 1 1 9  17 18 o 58.65000 0.6855000 57.80000 0.8123000 59.49000 1.105000  -1.691000      1.371000  
1 1 1 9  17 19 o 123.1000 1.124000  122.8000 1.470000  123.4000 1.702000  -0.6142000     2.249000  
1 1 1 9  17 20 o 27.05000 0.6034000 26.23000 0.8830000 27.87000 0.8227000 -1.634000      1.207000  
1 1 1 9  17 21 o 38.51000 0.5649000 38.30000 0.7954000 38.71000 0.8024000 -0.4046000     1.130000  
1 1 1 9  17 22 f 109.1000 1.007000  110.7000 1.343000  107.6000 1.501000  3.096000       2.015000  
1 1 1 9  17 23 o 29.85000 0.6061000 31.57000 0.8923000 28.13000 0.8205000 3.438000       1.212000  
1 1 1 9  17 24 o 62.10000 0.6326000 62.86000 0.8525000 61.33000 0.9348000 1.529000       1.265000  
1 1 1 9  17 25 o 63.16000 0.6344000 62.59000 0.8378000 63.73000 0.9527000 -1.140000      1.269000  
1 1 1 9  17 26 o 64.38000 0.6392000 65.36000 0.8603000 63.40000 0.9456000 1.966000       1.278000  
1 1 1 9  17 27 o 45.47000 0.5298000 45.06000 0.7209000 45.88000 0.7764000 -0.8281000     1.060000  
1 1 1 9  17 28 o 39.21000 0.5097000 39.77000 0.7100000 38.65000 0.7316000 1.121000       1.019000  
1 1 1 9  17 29 o 12.66000 0.9714000 12.75000 1.445000  12.58000 1.299000  0.1645000      1.943000  
1 1 1 9  17 30 o 69.37000 0.6290000 68.95000 0.8990000 69.80000 0.8801000 -0.8476000     1.258000  
1 1 1 9  17 31 o 25.32000 0.5291000 25.22000 0.8335000 25.41000 0.6519000 -0.1921000     1.058000  
1 1 1 9  17 32 o 60.43000 0.6163000 60.29000 0.9467000 60.56000 0.7893000 -0.2687000     1.233000  
1 1 1 9  17 33 f 46.09000 0.6234000 45.04000 1.044000  47.14000 0.6809000 -2.099000      1.247000  
1 1 1 9  17 34 o 39.18000 0.4926000 38.49000 0.7393000 39.87000 0.6511000 -1.379000      0.9852000 
1 1 1 9  17 35 o 30.49000 0.6014000 30.28000 0.9527000 30.70000 0.7342000 -0.4173000     1.203000  
1 1 1 9  17 36 o 56.40000 0.5585000 56.29000 0.8116000 56.51000 0.7674000 -0.2186000     1.117000  
1 1 1 9  17 37 o 5.199000 1.495000  5.533000 2.240000  4.865000 1.979000  0.6680000      2.989000  
1 1 1 9  17 38 o 20.59000 0.6625000 20.29000 1.030000  20.88000 0.8337000 -0.5911000     1.325000  
1 1 1 9  17 39 o 12.21000 1.083000  12.72000 1.616000  11.70000 1.443000  1.020000       2.167000  
1 1 1 9  17 40 o 29.90000 0.5528000 29.84000 0.8284000 29.95000 0.7321000 -0.1070000     1.106000  
1 1 1 9  17 41 f 18.55000 0.7729000 18.60000 1.167000  18.49000 1.014000  0.1063000      1.546000  
1 1 1 9  17 42 o 7.453000 1.951000  7.029000 2.404000  7.878000 3.074000  -0.8492000     3.902000  
1 1 1 9  17 43 o 15.53000 1.436000  15.53000 1.496000  15.54000 2.452000  -0.2337000E-02 2.872000  
1 1 1 9  17 44 o 21.81000 1.099000  21.85000 1.148000  21.76000 1.874000  0.8659000E-01  2.198000  
1 1 1 9  17 45 o 16.94000 1.563000  19.42000 1.270000  14.46000 2.855000  4.963000       3.125000  
1 1 1 9  17 46 o 11.70000 2.171000  12.25000 2.879000  11.14000 3.251000  1.106000       4.343000  
1 1 1 9  18 0  o 94.45000 1.148000  94.45000 1.148000  94.45000 1.148000  -0.000000      0.000000  
1 1 1 9  18 1  o 55.97000 0.7018000 55.62000 1.079000  56.32000 0.8970000 -0.6971000     1.404000  
1 1 1 9  18 2  o 154.2000 1.391000  155.0000 1.834000  153.3000 2.093000  1.701000       2.783000  
1 1 1 9  18 3  o 57.12000 0.7142000 57.13000 0.9043000 57.11000 1.106000  0.2098000E-01  1.428000  
1 1 1 9  18 4  o 72.44000 0.6474000 72.01000 0.9101000 72.86000 0.9211000 -0.8459000     1.295000  
1 1 1 9  18 5  o 69.67000 0.6795000 70.01000 0.8929000 69.34000 1.025000  0.6650000      1.359000  
1 1 1 9  18 6  o 79.03000 0.7211000 78.41000 0.8768000 79.64000 1.145000  -1.232000      1.442000  
1 1 1 9  18 7  o 55.71000 0.5899000 54.66000 0.7610000 56.77000 0.9015000 -2.107000      1.180000  
1 1 1 9  18 8  o 181.9000 1.563000  183.6000 1.934000  180.1000 2.455000  3.435000       3.125000  
1 1 1 9  18 9  o 51.61000 0.5712000 51.46000 0.7528000 51.76000 0.8593000 -0.2951000     1.142000  
1 1 1 9  18 10 o 34.36000 0.5052000 35.05000 0.6211000 33.67000 0.7969000 1.380000       1.010000  
1 1 1 9  18 11 o 128.8000 1.120000  128.9000 1.371000  128.7000 1.770000  0.2494000      2.239000  
1 1 1 9  18 12 o 35.45000 0.5664000 37.19000 0.8014000 33.72000 0.8006000 3.467000       1.133000  
1 1 1 9  18 13 o 7.294000 1.625000  9.458000 2.438000  5.130000 2.151000  4.328000       3.251000  
1 1 1 9  18 14 o 58.92000 0.6474000 58.02000 0.9081000 59.82000 0.9230000 -1.802000      1.295000  
1 1 1 9  18 15 f 85.06000 0.9573000 84.87000 1.219000  85.25000 1.477000  -0.3792000     1.915000  
1 1 1 9  18 16 o 23.07000 0.7662000 23.66000 1.077000  22.47000 1.090000  1.185000       1.532000  
1 1 1 9  18 17 o 99.63000 0.9905000 102.2000 1.436000  97.10000 1.365000  5.058000       1.981000  
1 1 1 9  18 18 f 18.21000 0.8536000 18.19000 1.320000  18.24000 1.083000  -0.5670000E-01 1.707000  
1 1 1 9  18 19 o 82.97000 0.8472000 83.62000 1.212000  82.32000 1.184000  1.305000       1.694000  
1 1 1 9  18 20 o 44.93000 0.5965000 44.89000 0.8692000 44.97000 0.8172000 -0.8160000E-01 1.193000  
1 1 1 9  18 21 f 50.88000 0.6084000 50.67000 0.8776000 51.09000 0.8429000 -0.4201000     1.217000  
1 1 1 9  18 22 f 73.66000 0.7643000 75.68000 1.113000  71.65000 1.048000  4.030000       1.529000  
1 1 1 9  18 23 o 47.40000 0.5757000 47.66000 0.8381000 47.15000 0.7895000 0.5096000      1.151000  
1 1 1 9  18 24 o 76.04000 0.7288000 76.80000 0.9757000 75.27000 1.083000  1.532000       1.458000  
1 1 1 9  18 25 o 20.80000 0.6796000 21.27000 1.162000  20.33000 0.7055000 0.9437000      1.359000  
1 1 1 9  18 26 o 21.29000 0.6032000 22.73000 0.8751000 19.85000 0.8303000 2.875000       1.206000  
1 1 1 9  18 27 o 61.64000 0.6221000 60.79000 0.8247000 62.49000 0.9317000 -1.703000      1.244000  
1 1 1 9  18 28 o 63.39000 0.6360000 63.93000 0.8573000 62.86000 0.9398000 1.064000       1.272000  
1 1 1 9  18 29 o 58.40000 0.6049000 59.02000 0.8222000 57.78000 0.8874000 1.241000       1.210000  
1 1 1 9  18 30 o 72.99000 0.7076000 73.61000 0.9476000 72.38000 1.051000  1.237000       1.415000  
1 1 1 9  18 31 o 20.57000 0.7002000 20.34000 1.108000  20.81000 0.8567000 -0.4710000     1.400000  
1 1 1 9  18 32 o 35.66000 0.7423000 ?        ?         35.66000 0.7423000 ?              ?         
1 1 1 9  18 33 o 31.37000 0.5394000 32.16000 0.7749000 30.59000 0.7507000 1.570000       1.079000  
1 1 1 9  18 34 o 56.59000 0.6469000 55.55000 0.9529000 57.64000 0.8750000 -2.083000      1.294000  
1 1 1 9  18 35 o 23.35000 0.5932000 22.78000 0.9467000 23.92000 0.7151000 -1.146000      1.186000  
1 1 1 9  18 36 o 15.56000 0.8393000 14.67000 1.385000  16.45000 0.9485000 -1.788000      1.679000  
1 1 1 9  18 37 o 50.90000 0.5372000 51.02000 0.7930000 50.79000 0.7250000 0.2293000      1.074000  
1 1 1 9  18 38 o 16.11000 0.9260000 15.95000 1.325000  16.27000 1.294000  -0.3203000     1.852000  
1 1 1 9  18 39 o 43.94000 0.5668000 43.83000 0.7694000 44.04000 0.8326000 -0.2080000     1.134000  
1 1 1 9  18 40 o 13.57000 1.629000  13.30000 1.579000  13.84000 2.851000  -0.5323000     3.259000  
1 1 1 9  18 41 o 25.77000 0.9408000 24.90000 1.004000  26.65000 1.591000  -1.746000      1.882000  
1 1 1 9  18 42 o 36.32000 0.8414000 36.34000 0.8688000 36.29000 1.441000  0.4801000E-01  1.683000  
1 1 1 9  18 43 o 6.208000 1.869000  4.188000 1.990000  8.229000 3.164000  -4.041000      3.738000  
1 1 1 9  18 44 o 26.93000 1.000000  28.22000 0.9934000 25.64000 1.737000  2.577000       2.001000  
1 1 1 9  18 45 o 10.89000 2.245000  11.61000 3.050000  10.18000 3.294000  1.429000       4.489000  
1 1 1 9  19 0  o 14.72000 1.134000  14.72000 1.134000  14.72000 1.134000  0.000000       0.000000  
1 1 1 9  19 1  o 117.3000 0.9915000 117.5000 1.404000  117.1000 1.400000  0.3948000      1.983000  
1 1 1 9  19 2  o 92.92000 0.7978000 93.21000 1.132000  92.63000 1.124000  0.5824000      1.596000  
1 1 1 9  19 3  o 92.23000 0.7945000 92.71000 1.129000  91.75000 1.118000  0.9556000      1.589000  
1 1 1 9  19 4  o 134.2000 1.384000  135.0000 2.269000  133.5000 1.586000  1.465000       2.768000  
1 1 1 9  19 5  o 170.6000 1.541000  169.1000 1.999000  172.1000 2.346000  -2.957000      3.082000  
1 1 1 9  19 6  f 74.32000 0.7112000 73.67000 0.9269000 74.97000 1.079000  -1.295000      1.422000  
1 1 1 9  19 7  o 107.6000 0.9886000 108.6000 1.307000  106.6000 1.484000  2.047000       1.977000  
1 1 1 9  19 8  o 77.23000 0.7042000 77.68000 0.8678000 76.79000 1.109000  0.8937000      1.408000  
1 1 1 9  19 9  o 29.57000 0.6081000 30.43000 0.7491000 28.70000 0.9582000 1.728000       1.216000  
1 1 1 9  19 10 o 97.70000 0.8639000 98.34000 1.065000  97.06000 1.361000  1.282000       1.728000  
1 1 1 9  19 11 o 85.34000 0.8573000 85.19000 1.207000  85.50000 1.218000  -0.3124000     1.715000  
1 1 1 9  19 12 o 73.49000 0.8514000 73.97000 1.326000  73.01000 1.068000  0.9590000      1.703000  
1 1 1 9  19 13 o 107.7000 0.9900000 109.5000 1.320000  106.0000 1.476000  3.499000       1.980000  
1 1 1 9  19 14 o 66.81000 0.7923000 66.35000 1.015000  67.27000 1.217000  -0.9226000     1.585000  
1 1 1 9  19 15 o 46.07000 0.6536000 45.85000 0.8651000 46.29000 0.9800000 -0.4351000     1.307000  
1 1 1 9  19 16 o 9.447000 1.512000  6.997000 2.442000  11.90000 1.782000  -4.901000      3.023000  
1 1 1 9  19 17 o 64.39000 0.7710000 62.62000 1.174000  66.17000 1.000000  -3.556000      1.542000  
1 1 1 9  19 18 o 45.79000 0.5980000 44.98000 0.8677000 46.59000 0.8232000 -1.610000      1.196000  
1 1 1 9  19 19 o 28.56000 0.5984000 28.59000 0.9025000 28.54000 0.7858000 0.5481000E-01  1.197000  
1 1 1 9  19 20 o 22.73000 0.6504000 21.55000 1.030000  23.90000 0.7943000 -2.357000      1.301000  
1 1 1 9  19 21 o 35.35000 0.4965000 35.41000 0.6881000 35.29000 0.7160000 0.1184000      0.9930000 
1 1 1 9  19 22 o 52.93000 0.6347000 52.40000 0.7379000 53.45000 1.033000  -1.045000      1.269000  
1 1 1 9  19 23 o 7.815000 1.390000  9.872000 1.679000  5.759000 2.217000  4.113000       2.780000  
1 1 1 9  19 24 o 62.66000 0.7060000 62.52000 0.8211000 62.79000 1.149000  -0.2702000     1.412000  
1 1 1 9  19 25 o 68.59000 0.7120000 68.26000 1.016000  68.93000 0.9973000 -0.6694000     1.424000  
1 1 1 9  19 26 o 13.36000 0.9822000 11.98000 1.694000  14.73000 0.9947000 -2.750000      1.964000  
1 1 1 9  19 27 o 34.61000 0.5051000 34.85000 0.8135000 34.38000 0.5989000 0.4692000      1.010000  
1 1 1 9  19 28 o 52.40000 0.5636000 53.85000 0.8873000 50.95000 0.6951000 2.897000       1.127000  
1 1 1 9  19 29 o 38.44000 0.4812000 38.53000 0.7378000 38.34000 0.6178000 0.1927000      0.9623000 
1 1 1 9  19 30 o 14.48000 0.9732000 16.44000 1.625000  12.52000 1.072000  3.916000       1.946000  
1 1 1 9  19 31 o 33.96000 0.6391000 33.76000 1.052000  34.16000 0.7257000 -0.4060000     1.278000  
1 1 1 9  19 32 o 26.20000 0.6611000 25.95000 1.075000  26.46000 0.7705000 -0.5091000     1.322000  
1 1 1 9  19 33 o 23.08000 0.7537000 23.02000 1.162000  23.15000 0.9606000 -0.1279000     1.507000  
1 1 1 9  19 34 o 24.34000 0.6205000 23.84000 0.9280000 24.83000 0.8240000 -0.9887000     1.241000  
1 1 1 9  19 35 o 15.19000 0.8973000 16.12000 1.263000  14.26000 1.275000  1.860000       1.795000  
1 1 1 9  19 36 o 16.87000 0.8517000 17.44000 1.191000  16.30000 1.218000  1.146000       1.703000  
1 1 1 9  19 37 o 24.34000 0.6549000 23.42000 0.9533000 25.25000 0.8981000 -1.827000      1.310000  
1 1 1 9  19 38 o 7.883000 1.889000  8.806000 2.317000  6.959000 2.984000  1.847000       3.778000  
1 1 1 9  19 39 o 19.49000 1.143000  19.69000 1.187000  19.28000 1.953000  0.4092000      2.286000  
1 1 1 9  19 40 o 30.83000 0.8813000 31.07000 0.8989000 30.59000 1.516000  0.4767000      1.763000  
1 1 1 9  19 41 o 8.679000 1.992000  7.189000 2.505000  10.17000 3.098000  -2.980000      3.984000  
1 1 1 9  19 42 f 14.60000 1.627000  16.81000 1.436000  12.39000 2.920000  4.416000       3.254000  
1 1 1 9  19 43 o 9.118000 2.265000  9.737000 3.183000  8.499000 3.224000  1.237000       4.530000  
1 1 1 9  19 44 o 21.36000 1.342000  20.89000 1.883000  21.82000 1.914000  -0.9289000     2.685000  
1 1 1 9  20 0  o 12.94000 1.646000  12.94000 1.646000  12.94000 1.646000  -0.000000      0.000000  
1 1 1 9  20 1  o 76.61000 0.6735000 76.55000 0.9519000 76.68000 0.9531000 -0.1351000     1.347000  
1 1 1 9  20 2  o 7.450000 1.406000  8.500000 1.892000  6.399000 2.081000  2.101000       2.812000  
1 1 1 9  20 3  o 134.2000 1.127000  133.9000 1.591000  134.5000 1.597000  -0.6118000     2.254000  
1 1 1 9  20 4  o 68.00000 0.6147000 66.84000 0.8592000 69.17000 0.8793000 -2.334000      1.229000  
1 1 1 9  20 5  o 49.51000 0.5058000 50.09000 0.7237000 48.92000 0.7067000 1.174000       1.012000  
1 1 1 9  20 6  o 48.61000 0.5501000 49.55000 0.8493000 47.68000 0.6992000 1.870000       1.100000  
1 1 1 9  20 7  o 74.00000 0.8086000 74.48000 1.327000  73.53000 0.9242000 0.9532000      1.617000  
1 1 1 9  20 8  o 139.4000 1.263000  139.1000 1.653000  139.6000 1.910000  -0.4239000     2.526000  
1 1 1 9  20 9  o 78.57000 0.9824000 78.69000 1.393000  78.45000 1.386000  0.2409000      1.965000  
1 1 1 9  20 10 o 57.65000 0.7120000 57.34000 1.092000  57.96000 0.9137000 -0.6184000     1.424000  
1 1 1 9  20 11 o 60.12000 0.6732000 61.41000 0.9788000 58.83000 0.9245000 2.577000       1.346000  
1 1 1 9  20 12 o 53.44000 0.5903000 53.36000 0.7851000 53.52000 0.8817000 -0.1532000     1.181000  
1 1 1 9  20 13 o 16.87000 2.030000  16.87000 2.030000  ?        ?         ?              ?         
1 1 1 9  20 15 o 83.29000 0.7921000 83.23000 1.041000  83.35000 1.194000  -0.1180000     1.584000  
1 1 1 9  20 16 o 43.60000 0.5884000 43.78000 0.8726000 43.41000 0.7897000 0.3689000      1.177000  
1 1 1 9  20 17 o 22.91000 0.6267000 23.04000 0.9105000 22.77000 0.8614000 0.2765000      1.253000  
1 1 1 9  20 18 o 63.46000 0.6758000 63.67000 0.9671000 63.24000 0.9443000 0.4358000      1.352000  
1 1 1 9  20 19 o 5.544000 1.388000  6.911000 2.093000  4.178000 1.824000  2.733000       2.776000  
1 1 1 9  20 20 o 27.71000 0.5725000 27.73000 0.7002000 27.69000 0.9059000 0.3187000E-01  1.145000  
1 1 1 9  20 21 o 5.923000 1.507000  4.686000 1.963000  7.160000 2.287000  -2.474000      3.014000  
1 1 1 9  20 22 o 8.134000 1.464000  7.784000 1.984000  8.484000 2.153000  -0.6996000     2.928000  
1 1 1 9  20 23 o 6.672000 1.626000  6.476000 2.291000  6.869000 2.309000  -0.3937000     3.253000  
1 1 1 9  20 24 o 68.44000 0.7981000 68.62000 1.015000  68.26000 1.232000  0.3523000      1.596000  
1 1 1 9  20 25 o 31.41000 0.5358000 30.99000 0.8226000 31.83000 0.6868000 -0.8454000     1.072000  
1 1 1 9  20 26 f 59.07000 0.6410000 58.95000 0.9260000 59.18000 0.8867000 -0.2333000     1.282000  
1 1 1 9  20 27 o 20.63000 0.6671000 19.82000 1.070000  21.45000 0.7971000 -1.628000      1.334000  
1 1 1 9  20 28 o 29.18000 0.5566000 29.17000 0.8599000 29.19000 0.7071000 -0.2000000E-01 1.113000  
1 1 1 9  20 29 f 57.62000 0.8758000 56.68000 1.513000  58.57000 0.8819000 -1.889000      1.752000  
1 1 1 9  20 30 o 31.10000 0.8084000 33.77000 1.321000  28.43000 0.9316000 5.338000       1.617000  
1 1 1 9  20 31 o 49.00000 0.6746000 49.72000 1.099000  48.27000 0.7829000 1.453000       1.349000  
1 1 1 9  20 32 o 26.75000 0.7375000 27.56000 1.212000  25.94000 0.8407000 1.616000       1.475000  
1 1 1 9  20 33 o 64.45000 0.6498000 65.04000 0.8884000 63.87000 0.9486000 1.177000       1.300000  
1 1 1 9  20 34 o 7.873000 1.567000  8.812000 2.259000  6.934000 2.172000  1.878000       3.134000  
1 1 1 9  20 35 o 43.85000 0.5468000 44.08000 0.7739000 43.61000 0.7727000 0.4734000      1.094000  
1 1 1 9  20 36 o 12.81000 1.669000  12.47000 1.758000  13.15000 2.838000  -0.6848000     3.338000  
1 1 1 9  20 37 o 29.93000 0.8972000 29.10000 0.9518000 30.76000 1.521000  -1.653000      1.794000  
1 1 1 9  20 38 o 24.66000 0.9752000 24.04000 1.042000  25.29000 1.649000  -1.257000      1.950000  
1 1 1 9  20 39 o 32.72000 0.8659000 32.99000 0.8838000 32.44000 1.489000  0.5568000      1.732000  
1 1 1 9  20 40 f 16.81000 1.275000  15.93000 1.478000  17.69000 2.079000  -1.755000      2.551000  
1 1 1 9  20 41 o 34.50000 0.8678000 34.51000 0.8869000 34.50000 1.492000  0.5638000E-02  1.736000  
1 1 1 9  20 42 o 32.94000 1.039000  33.14000 1.414000  32.75000 1.522000  0.3893000      2.077000  
1 1 1 9  20 43 o 20.59000 1.358000  20.93000 1.830000  20.26000 2.005000  0.6640000      2.715000  
1 1 1 9  21 0  o 37.73000 0.7942000 37.73000 0.7942000 37.73000 0.7942000 -0.000000      0.000000  
1 1 1 9  21 1  o 103.7000 0.8843000 104.0000 1.254000  103.4000 1.247000  0.6008000      1.769000  
1 1 1 9  21 2  f 89.44000 0.7736000 89.34000 1.093000  89.54000 1.095000  -0.1991000     1.547000  
1 1 1 9  21 3  o 38.05000 0.4791000 38.18000 0.6821000 37.91000 0.6730000 0.2675000      0.9582000 
1 1 1 9  21 4  o 15.62000 0.7655000 15.51000 1.099000  15.74000 1.066000  -0.2256000     1.531000  
1 1 1 9  21 5  o 39.07000 0.4799000 39.90000 0.6886000 38.25000 0.6685000 1.651000       0.9597000 
1 1 1 9  21 6  o 39.77000 0.5150000 40.63000 0.6927000 38.92000 0.7623000 1.708000       1.030000  
1 1 1 9  21 7  o 81.74000 0.7209000 82.63000 1.030000  80.85000 1.009000  1.784000       1.442000  
1 1 1 9  21 8  o 67.96000 0.6737000 69.04000 1.028000  66.87000 0.8716000 2.165000       1.347000  
1 1 1 9  21 9  o 80.26000 0.8738000 82.11000 1.444000  78.41000 0.9840000 3.698000       1.748000  
1 1 1 9  21 10 f 73.21000 1.062000  74.08000 1.914000  72.33000 0.9227000 1.753000       2.124000  
1 1 1 9  21 11 o 80.95000 0.9226000 81.79000 1.444000  80.12000 1.148000  1.671000       1.845000  
1 1 1 9  21 12 f 77.26000 0.8853000 76.77000 1.120000  77.75000 1.371000  -0.9751000     1.771000  
1 1 1 9  21 13 o 50.67000 0.6568000 51.22000 0.8449000 50.11000 1.006000  1.113000       1.314000  
1 1 1 9  21 14 o 39.54000 0.5163000 40.39000 0.6995000 38.69000 0.7595000 1.701000       1.033000  
1 1 1 9  21 15 o 69.35000 0.6746000 69.69000 0.8925000 69.00000 1.012000  0.6884000      1.349000  
1 1 1 9  21 16 o 57.99000 0.5928000 60.16000 0.8086000 55.82000 0.8671000 4.347000       1.186000  
1 1 1 9  21 17 o 52.50000 0.5916000 52.90000 0.8467000 52.10000 0.8263000 0.8006000      1.183000  
1 1 1 9  21 18 o 31.43000 0.4787000 31.90000 0.6474000 30.97000 0.7055000 0.9333000      0.9575000 
1 1 1 9  21 19 o 40.28000 0.5659000 40.23000 0.6538000 40.33000 0.9237000 -0.1001000     1.132000  
1 1 1 9  21 20 o 55.03000 0.6443000 55.84000 0.7589000 54.21000 1.042000  1.633000       1.289000  
1 1 1 9  21 21 o 62.69000 0.7085000 63.13000 0.8296000 62.24000 1.149000  0.8904000      1.417000  
1 1 1 9  21 22 o 121.9000 1.266000  122.3000 1.464000  121.5000 2.066000  0.7852000      2.532000  
1 1 1 9  21 23 o 3.447000 1.176000  3.605000 1.705000  3.288000 1.621000  0.3168000      2.353000  
1 1 1 9  21 24 f 41.42000 0.5179000 43.77000 0.8264000 39.06000 0.6246000 4.714000       1.036000  
1 1 1 9  21 25 o 18.87000 0.6743000 18.99000 1.135000  18.74000 0.7289000 0.2579000      1.349000  
1 1 1 9  21 26 o 6.928000 1.524000  6.231000 2.549000  7.625000 1.672000  -1.394000      3.048000  
1 1 1 9  21 27 o 18.43000 0.7866000 19.61000 1.373000  17.25000 0.7673000 2.352000       1.573000  
1 1 1 9  21 28 o 24.50000 0.8123000 23.83000 1.500000  25.18000 0.6244000 -1.346000      1.625000  
1 1 1 9  21 29 o 41.43000 0.6070000 40.76000 1.036000  42.10000 0.6329000 -1.345000      1.214000  
1 1 1 9  21 30 f 15.76000 1.109000  15.02000 2.024000  16.50000 0.9069000 -1.471000      2.218000  
1 1 1 9  21 31 o 43.20000 0.6524000 43.10000 1.090000  43.30000 0.7164000 -0.2035000     1.305000  
1 1 1 9  21 32 o 10.62000 1.259000  10.66000 2.145000  10.59000 1.319000  0.6790000E-01  2.518000  
1 1 1 9  21 33 o 35.06000 0.5321000 35.31000 0.8637000 34.82000 0.6217000 0.4923000      1.064000  
1 1 1 9  21 34 o 49.56000 0.8854000 49.59000 0.8846000 49.54000 1.534000  0.5212000E-01  1.771000  
1 1 1 9  21 35 o 31.75000 0.8846000 32.69000 0.8889000 30.82000 1.530000  1.862000       1.769000  
1 1 1 9  21 36 o 62.17000 0.9895000 62.72000 0.9919000 61.61000 1.712000  1.108000       1.979000  
1 1 1 9  21 37 o 6.359000 1.869000  4.348000 2.039000  8.370000 3.134000  -4.022000      3.739000  
1 1 1 9  21 38 o 46.55000 0.8622000 48.07000 0.8907000 45.03000 1.477000  3.043000       1.724000  
1 1 1 9  21 39 o 25.72000 0.9471000 26.36000 1.019000  25.08000 1.597000  1.272000       1.894000  
1 1 1 9  21 40 o 38.64000 0.8682000 40.01000 0.8807000 37.26000 1.496000  2.748000       1.736000  
1 1 1 9  21 41 o 33.34000 1.033000  34.39000 1.405000  32.29000 1.514000  2.095000       2.066000  
1 1 1 9  21 42 f 21.15000 1.312000  20.60000 1.856000  21.70000 1.857000  -1.095000      2.625000  
1 1 1 9  22 0  o 2.144000 1.548000  2.144000 1.548000  2.144000 1.548000  -0.000000      0.000000  
1 1 1 9  22 1  o 86.84000 0.7579000 87.06000 1.075000  86.61000 1.069000  0.4568000      1.516000  
1 1 1 9  22 2  f 62.71000 0.5870000 62.76000 0.8318000 62.65000 0.8286000 0.1095000      1.174000  
1 1 1 9  22 3  o 64.29000 0.5979000 64.39000 0.8496000 64.19000 0.8416000 0.2033000      1.196000  
1 1 1 9  22 4  o 80.99000 0.7131000 81.48000 1.015000  80.50000 1.002000  0.9840000      1.426000  
1 1 1 9  22 5  o 50.95000 0.5188000 51.74000 0.7440000 50.16000 0.7232000 1.579000       1.038000  
1 1 1 9  22 6  o 86.30000 0.7521000 87.01000 1.072000  85.59000 1.056000  1.414000       1.504000  
1 1 1 9  22 7  o 70.12000 0.7804000 70.33000 1.279000  69.91000 0.8947000 0.4120000      1.561000  
1 1 1 9  22 8  o 147.1000 1.517000  148.1000 2.490000  146.1000 1.735000  2.007000       3.035000  
1 1 1 9  22 9  o 84.11000 0.7928000 84.60000 1.205000  83.62000 1.030000  0.9719000      1.586000  
1 1 1 9  22 10 o 61.55000 0.6594000 62.92000 0.9570000 60.18000 0.9073000 2.740000       1.319000  
1 1 1 9  22 11 o 49.57000 0.5766000 49.97000 0.8361000 49.18000 0.7943000 0.7857000      1.153000  
1 1 1 9  22 12 o 42.83000 0.4977000 43.59000 0.6769000 42.07000 0.7297000 1.522000       0.9953000 
1 1 1 9  22 13 o 30.44000 0.5710000 29.86000 0.9468000 31.03000 0.6384000 -1.171000      1.142000  
1 1 1 9  22 14 o 12.61000 0.9697000 12.61000 1.569000  12.61000 1.141000  -0.4658000E-02 1.939000  
1 1 1 9  22 15 o 24.07000 0.5670000 24.60000 0.8362000 23.54000 0.7660000 1.058000       1.134000  
1 1 1 9  22 16 o 77.76000 0.7903000 78.39000 1.129000  77.13000 1.106000  1.263000       1.581000  
1 1 1 9  22 17 o 4.353000 1.357000  4.666000 2.010000  4.041000 1.825000  0.6251000      2.715000  
1 1 1 9  22 18 o 54.97000 0.6503000 55.05000 0.7466000 54.90000 1.065000  0.1471000      1.301000  
1 1 1 9  22 19 o 34.82000 0.5582000 35.50000 0.6471000 34.15000 0.9097000 1.348000       1.116000  
1 1 1 9  22 20 o 60.23000 0.6873000 60.95000 0.8003000 59.52000 1.118000  1.425000       1.375000  
1 1 1 9  22 21 o 55.75000 0.6609000 54.68000 0.7506000 56.82000 1.088000  -2.138000      1.322000  
1 1 1 9  22 22 o 6.092000 1.477000  6.526000 2.116000  5.659000 2.061000  0.8671000      2.954000  
1 1 1 9  22 23 o 27.00000 0.5453000 27.47000 0.8002000 26.54000 0.7411000 0.9317000      1.091000  
1 1 1 9  22 24 o 59.55000 0.5647000 58.65000 0.8153000 60.46000 0.7816000 -1.807000      1.129000  
1 1 1 9  22 25 o 30.57000 0.4904000 29.60000 0.7845000 31.54000 0.5888000 -1.941000      0.9809000 
1 1 1 9  22 26 o 27.02000 0.5057000 26.88000 0.8185000 27.16000 0.5943000 -0.2821000     1.011000  
1 1 1 9  22 27 o 22.73000 0.7107000 23.85000 1.263000  21.60000 0.6513000 2.246000       1.421000  
1 1 1 9  22 28 o 13.58000 0.8738000 13.39000 1.497000  13.78000 0.9013000 -0.3839000     1.748000  
1 1 1 9  22 29 o 32.24000 0.5788000 32.11000 0.9649000 32.37000 0.6396000 -0.2555000     1.158000  
1 1 1 9  22 30 o 45.42000 0.5824000 45.00000 0.9091000 45.85000 0.7282000 -0.8445000     1.165000  
1 1 1 9  22 31 o 30.19000 0.5107000 30.37000 0.8309000 30.02000 0.5941000 0.3559000      1.021000  
1 1 1 9  22 32 o 35.31000 0.8281000 36.05000 0.7847000 34.56000 1.459000  1.489000       1.656000  
1 1 1 9  22 33 o 22.50000 1.053000  22.87000 1.101000  22.13000 1.796000  0.7442000      2.107000  
1 1 1 9  22 34 o 43.44000 0.8653000 44.09000 0.8709000 42.79000 1.495000  1.296000       1.731000  
1 1 1 9  22 35 o 5.304000 1.720000  3.904000 1.888000  6.704000 2.877000  -2.799000      3.441000  
1 1 1 9  22 36 o 46.72000 0.8703000 46.71000 0.8800000 46.74000 1.502000  -0.2547000E-01 1.741000  
1 1 1 9  22 37 o 22.71000 1.103000  24.55000 1.063000  20.86000 1.933000  3.685000       2.206000  
1 1 1 9  22 38 o 14.41000 1.640000  16.46000 1.485000  12.37000 2.924000  4.090000       3.279000  
1 1 1 9  22 39 o 33.82000 0.8870000 34.71000 0.9055000 32.93000 1.526000  1.783000       1.774000  
1 1 1 9  22 40 o 24.20000 1.227000  25.00000 1.642000  23.39000 1.824000  1.605000       2.454000  
1 1 1 9  22 41 o 21.19000 1.370000  20.83000 1.854000  21.54000 2.018000  -0.7094000     2.741000  
1 1 1 9  23 0  o 56.77000 0.8952000 56.77000 0.8952000 56.77000 0.8952000 0.000000       0.000000  
1 1 1 9  23 1  o 94.48000 0.8114000 94.51000 1.149000  94.44000 1.146000  0.7433000E-01  1.623000  
1 1 1 9  23 2  o 51.79000 0.6814000 50.42000 0.8350000 53.17000 1.077000  -2.758000      1.363000  
1 1 1 9  23 3  o 63.24000 0.5782000 62.97000 0.8158000 63.51000 0.8197000 -0.5461000     1.156000  
1 1 1 9  23 4  o 48.99000 0.4937000 49.16000 0.7010000 48.81000 0.6956000 0.3527000      0.9875000 
1 1 1 9  23 5  o 8.380000 1.202000  9.349000 1.569000  7.411000 1.822000  1.938000       2.405000  
1 1 1 9  23 6  o 31.18000 0.4828000 31.79000 0.7296000 30.58000 0.6326000 1.209000       0.9657000 
1 1 1 9  23 7  o 67.18000 0.7344000 66.51000 1.192000  67.85000 0.8586000 -1.341000      1.469000  
1 1 1 9  23 8  o 79.57000 0.7535000 78.86000 1.136000  80.28000 0.9898000 -1.420000      1.507000  
1 1 1 9  23 9  o 29.45000 0.5109000 30.69000 0.7983000 28.21000 0.6376000 2.484000       1.022000  
1 1 1 9  23 10 o 50.67000 0.5802000 50.56000 0.8387000 50.79000 0.8019000 -0.2270000     1.160000  
1 1 1 9  23 11 o 53.27000 0.5533000 53.26000 0.7388000 53.29000 0.8239000 -0.3006000E-01 1.107000  
1 1 1 9  23 12 o 66.96000 0.6050000 66.80000 0.8579000 67.11000 0.8532000 -0.3124000     1.210000  
1 1 1 9  23 13 o 36.05000 0.4862000 35.74000 0.7400000 36.35000 0.6307000 -0.6059000     0.9723000 
1 1 1 9  23 14 o 53.31000 0.5580000 53.04000 0.8480000 53.58000 0.7254000 -0.5414000     1.116000  
1 1 1 9  23 15 o 42.82000 0.5084000 43.28000 0.7811000 42.36000 0.6510000 0.9160000      1.017000  
1 1 1 9  23 16 o 52.55000 0.6490000 52.10000 1.075000  52.99000 0.7273000 -0.8865000     1.298000  
1 1 1 9  23 17 o 53.52000 0.6731000 52.14000 1.027000  54.90000 0.8705000 -2.757000      1.346000  
1 1 1 9  23 18 o 29.40000 0.7187000 28.61000 0.6787000 30.19000 1.267000  -1.576000      1.437000  
1 1 1 9  23 19 o 60.92000 0.7057000 61.00000 0.8034000 60.84000 1.160000  0.1578000      1.411000  
1 1 1 9  23 20 o 15.59000 0.8402000 14.57000 1.048000  16.61000 1.313000  -2.034000      1.680000  
1 1 1 9  23 21 o 57.86000 0.6346000 56.41000 0.8970000 59.31000 0.8980000 -2.907000      1.269000  
1 1 1 9  23 22 o 30.86000 0.4874000 29.78000 0.6607000 31.94000 0.7169000 -2.155000      0.9749000 
1 1 1 9  23 23 o 15.37000 0.7145000 14.56000 1.028000  16.18000 0.9925000 -1.622000      1.429000  
1 1 1 9  23 24 o 20.26000 0.5903000 20.03000 0.9789000 20.48000 0.6599000 -0.4505000     1.181000  
1 1 1 9  23 25 o 51.10000 0.5901000 51.25000 0.8698000 50.96000 0.7977000 0.2902000      1.180000  
1 1 1 9  23 26 o 26.58000 0.6869000 25.44000 1.194000  27.71000 0.6785000 -2.272000      1.374000  
1 1 1 9  23 27 o 43.63000 0.5253000 43.44000 0.7509000 43.82000 0.7347000 -0.3785000     1.051000  
1 1 1 9  23 28 o 31.42000 0.6148000 31.95000 0.9645000 30.88000 0.7626000 1.072000       1.230000  
1 1 1 9  23 29 o 4.395000 1.384000  4.452000 2.028000  4.337000 1.883000  0.1144000      2.768000  
1 1 1 9  23 30 o 16.22000 1.511000  18.68000 1.122000  13.76000 2.806000  4.919000       3.022000  
1 1 1 9  23 31 o 23.46000 1.038000  23.92000 1.038000  23.00000 1.798000  0.9212000      2.076000  
1 1 1 9  23 32 o 42.39000 0.8704000 43.28000 0.8769000 41.50000 1.504000  1.782000       1.741000  
1 1 1 9  23 33 o 36.33000 0.9271000 35.09000 1.076000  37.56000 1.510000  -2.471000      1.854000  
1 1 1 9  23 34 f 22.09000 1.164000  22.55000 1.354000  21.63000 1.893000  0.9192000      2.327000  
1 1 1 9  23 35 o 18.94000 1.284000  20.94000 1.190000  16.95000 2.276000  3.994000       2.568000  
1 1 1 9  23 36 o 15.11000 1.467000  14.40000 1.687000  15.82000 2.399000  -1.422000      2.933000  
1 1 1 9  23 37 o 20.71000 1.192000  21.87000 1.189000  19.56000 2.066000  2.311000       2.383000  
1 1 1 9  23 38 o 9.542000 2.086000  9.068000 2.581000  10.02000 3.277000  -0.9489000     4.172000  
1 1 1 9  23 39 o 27.25000 1.159000  28.02000 1.562000  26.48000 1.712000  1.550000       2.318000  
1 1 1 9  23 40 o 22.97000 1.293000  21.53000 1.879000  24.42000 1.777000  -2.887000      2.586000  
1 1 1 9  24 0  o 24.49000 0.8902000 24.49000 0.8902000 24.49000 0.8902000 -0.000000      0.000000  
1 1 1 9  24 1  o 67.02000 0.6029000 66.92000 0.8519000 67.12000 0.8532000 -0.2005000     1.206000  
1 1 1 9  24 2  o 60.70000 0.6104000 59.41000 0.7792000 61.98000 0.9398000 -2.571000      1.221000  
1 1 1 9  24 3  f 57.19000 0.5364000 56.63000 0.7553000 57.76000 0.7619000 -1.129000      1.073000  
1 1 1 9  24 4  o 45.78000 0.4748000 46.08000 0.6780000 45.47000 0.6648000 0.6007000      0.9496000 
1 1 1 9  24 5  o 77.92000 0.7355000 77.93000 1.112000  77.91000 0.9634000 0.1103000E-01  1.471000  
1 1 1 9  24 6  o 30.44000 0.5364000 30.76000 0.8764000 30.12000 0.6188000 0.6370000      1.073000  
1 1 1 9  24 7  o 52.70000 0.5519000 53.13000 0.8443000 52.27000 0.7111000 0.8592000      1.104000  
1 1 1 9  24 8  o 16.53000 0.7203000 16.22000 1.164000  16.84000 0.8491000 -0.6247000     1.441000  
1 1 1 9  24 9  o 49.46000 0.5717000 49.08000 0.8261000 49.84000 0.7904000 -0.7641000     1.143000  
1 1 1 9  24 10 f 39.49000 0.4833000 39.69000 0.6532000 39.28000 0.7126000 0.4107000      0.9667000 
1 1 1 9  24 11 o 60.55000 0.5609000 60.38000 0.7961000 60.72000 0.7903000 -0.3400000     1.122000  
1 1 1 9  24 12 o 37.69000 0.4558000 38.29000 0.6532000 37.10000 0.6359000 1.191000       0.9116000 
1 1 1 9  24 13 o 54.49000 0.5240000 54.82000 0.7487000 54.15000 0.7332000 0.6675000      1.048000  
1 1 1 9  24 14 o 70.22000 0.6774000 69.68000 1.023000  70.76000 0.8878000 -1.077000      1.355000  
1 1 1 9  24 15 o 31.57000 0.4982000 31.39000 0.7588000 31.74000 0.6456000 -0.3501000     0.9963000 
1 1 1 9  24 16 o 46.63000 0.5261000 46.42000 0.8012000 46.84000 0.6821000 -0.4206000     1.052000  
1 1 1 9  24 17 o 22.33000 0.5885000 22.87000 0.7475000 21.79000 0.9092000 1.085000       1.177000  
1 1 1 9  24 18 o 19.61000 0.7290000 19.89000 0.8110000 19.32000 1.212000  0.5646000      1.458000  
1 1 1 9  24 19 f 46.89000 0.6013000 47.01000 0.6982000 46.76000 0.9790000 0.2528000      1.203000  
1 1 1 9  24 20 o 15.18000 0.9296000 14.81000 1.501000  15.55000 1.097000  -0.7364000     1.859000  
1 1 1 9  24 21 o 49.91000 0.6424000 49.29000 0.9856000 50.54000 0.8241000 -1.250000      1.285000  
1 1 1 9  24 22 o 20.61000 0.6392000 20.07000 0.9859000 21.15000 0.8137000 -1.076000      1.278000  
1 1 1 9  24 23 o 41.30000 0.5477000 41.55000 0.7936000 41.06000 0.7552000 0.4963000      1.095000  
1 1 1 9  24 24 o 28.79000 0.5826000 28.70000 0.9432000 28.88000 0.6840000 -0.1777000     1.165000  
1 1 1 9  24 25 o 29.40000 0.7866000 29.53000 1.416000  29.27000 0.6864000 0.2577000      1.573000  
1 1 1 9  24 26 o 16.28000 1.071000  15.24000 1.952000  17.32000 0.8817000 -2.086000      2.142000  
1 1 1 9  24 27 o 52.97000 1.126000  52.97000 1.126000  ?        ?         ?              ?         
1 1 1 9  24 28 o 19.50000 1.194000  19.32000 1.188000  19.67000 2.071000  -0.3506000     2.387000  
1 1 1 9  24 29 f 30.12000 0.6352000 30.65000 0.8974000 29.59000 0.8993000 1.061000       1.270000  
1 1 1 9  24 30 o 37.53000 0.8547000 38.92000 0.8605000 36.13000 1.477000  2.792000       1.709000  
1 1 1 9  24 31 o 43.22000 0.8588000 43.96000 0.8603000 42.48000 1.487000  1.479000       1.718000  
1 1 1 9  24 32 o 19.55000 1.228000  20.19000 1.174000  18.90000 2.157000  1.296000       2.456000  
1 1 1 9  24 33 o 17.97000 1.273000  17.53000 1.352000  18.42000 2.156000  -0.8952000     2.545000  
1 1 1 9  24 34 o 12.90000 1.743000  13.81000 1.759000  11.98000 3.011000  1.830000       3.487000  
1 1 1 9  24 35 o 10.56000 1.901000  11.90000 2.063000  9.226000 3.193000  2.676000       3.802000  
1 1 1 9  24 36 o 23.30000 1.091000  24.87000 1.091000  21.72000 1.890000  3.153000       2.182000  
1 1 1 9  24 37 o 29.41000 1.006000  29.69000 1.233000  29.13000 1.591000  0.5527000      2.013000  
1 1 1 9  24 38 o 5.784000 1.892000  5.481000 2.569000  6.087000 2.778000  -0.6061000     3.784000  
1 1 1 9  24 39 o 33.30000 1.067000  32.34000 1.457000  34.26000 1.558000  -1.920000      2.133000  
1 1 1 9  25 0  o 10.52000 1.363000  10.52000 1.363000  10.52000 1.363000  0.000000       0.000000  
1 1 1 9  25 1  o 52.93000 0.5101000 52.86000 0.7213000 53.01000 0.7216000 -0.1487000     1.020000  
1 1 1 9  25 2  o 45.66000 0.4738000 45.43000 0.6725000 45.89000 0.6677000 -0.4600000     0.9477000 
1 1 1 9  25 3  o 4.218000 1.268000  4.410000 1.846000  4.025000 1.738000  0.3847000      2.535000  
1 1 1 9  25 4  f 40.55000 0.4835000 40.73000 0.7282000 40.37000 0.6362000 0.3583000      0.9670000 
1 1 1 9  25 5  o 52.39000 0.6142000 52.05000 0.9978000 52.72000 0.7163000 -0.6725000     1.228000  
1 1 1 9  25 6  f 19.03000 0.6698000 18.23000 1.008000  19.83000 0.8825000 -1.605000      1.340000  
1 1 1 9  25 7  o 17.00000 0.6848000 17.14000 1.081000  16.86000 0.8411000 0.2822000      1.370000  
1 1 1 9  25 8  o 42.05000 0.4914000 41.98000 0.6600000 42.13000 0.7282000 -0.1535000     0.9828000 
1 1 1 9  25 9  o 8.086000 1.229000  7.254000 1.916000  8.919000 1.541000  -1.666000      2.459000  
1 1 1 9  25 10 f 40.79000 0.4557000 41.33000 0.6573000 40.25000 0.6314000 1.085000       0.9114000 
1 1 1 9  25 11 o 38.82000 0.4593000 38.77000 0.6548000 38.86000 0.6442000 -0.9249000E-01 0.9186000 
1 1 1 9  25 12 o 36.17000 0.4529000 36.01000 0.6487000 36.32000 0.6321000 -0.3092000     0.9057000 
1 1 1 9  25 13 o 53.01000 0.5129000 53.17000 0.7309000 52.85000 0.7198000 0.3242000      1.026000  
1 1 1 9  25 14 o 32.48000 0.4920000 32.47000 0.7451000 32.50000 0.6428000 -0.3217000E-01 0.9841000 
1 1 1 9  25 15 o 21.25000 0.5873000 21.18000 0.8867000 21.33000 0.7703000 -0.1575000     1.175000  
1 1 1 9  25 16 o 50.72000 0.5455000 50.49000 0.8305000 50.94000 0.7075000 -0.4477000     1.091000  
1 1 1 9  25 17 o 30.25000 0.5864000 29.88000 0.6676000 30.61000 0.9642000 -0.7286000     1.173000  
1 1 1 9  25 18 o 60.33000 0.7010000 59.00000 0.7883000 61.66000 1.159000  -2.665000      1.402000  
1 1 1 9  25 19 o 38.27000 0.4948000 38.83000 0.6666000 37.70000 0.7313000 1.129000       0.9895000 
1 1 1 9  25 20 o 58.53000 0.5957000 56.96000 0.7705000 60.10000 0.9086000 -3.140000      1.191000  
1 1 1 9  25 21 o 40.18000 0.5074000 38.68000 0.7854000 41.67000 0.6427000 -2.985000      1.015000  
1 1 1 9  25 22 o 42.16000 0.5477000 42.63000 0.8023000 41.70000 0.7456000 0.9319000      1.095000  
1 1 1 9  25 23 o 37.40000 0.6061000 ?        ?         37.40000 0.6061000 ?              ?         
1 1 1 9  25 24 o 39.69000 0.6163000 ?        ?         39.69000 0.6163000 ?              ?         
1 1 1 9  25 25 f 46.68000 0.7171000 45.85000 1.077000  47.52000 0.9474000 -1.666000      1.434000  
1 1 1 9  25 26 o 15.08000 1.270000  14.98000 1.927000  15.18000 1.656000  -0.2020000     2.541000  
1 1 1 9  25 27 o 27.97000 0.6989000 27.83000 1.038000  28.10000 0.9366000 -0.2677000     1.398000  
1 1 1 9  25 28 o 32.56000 0.8886000 32.44000 0.8803000 32.67000 1.544000  -0.2300000     1.777000  
1 1 1 9  25 29 f 31.70000 0.9048000 32.30000 0.8933000 31.09000 1.574000  1.214000       1.810000  
1 1 1 9  25 30 o 24.57000 1.017000  24.58000 1.011000  24.56000 1.764000  0.1153000E-01  2.033000  
1 1 1 9  25 31 o 13.54000 1.675000  14.43000 1.561000  12.64000 2.963000  1.790000       3.349000  
1 1 1 9  25 32 o 5.948000 1.828000  5.485000 2.321000  6.411000 2.825000  -0.9260000     3.657000  
1 1 1 9  25 33 o 7.230000 1.997000  5.452000 2.329000  9.007000 3.244000  -3.555000      3.994000  
1 1 1 9  25 34 o 8.670000 2.053000  7.633000 2.548000  9.708000 3.221000  -2.075000      4.107000  
1 1 1 9  25 35 f 19.60000 1.267000  20.12000 1.253000  19.07000 2.203000  1.051000       2.534000  
1 1 1 9  25 36 o 29.82000 0.9443000 29.84000 0.9708000 29.79000 1.620000  0.5753000E-01  1.889000  
1 1 1 9  25 37 f 40.97000 1.050000  42.68000 1.435000  39.26000 1.534000  3.421000       2.100000  
1 1 1 9  25 38 o 13.78000 3.050000  ?        ?         13.78000 3.050000  ?              ?         
1 1 1 9  26 0  o 56.94000 0.7600000 56.94000 0.7600000 56.94000 0.7600000 0.000000       0.000000  
1 1 1 9  26 1  o 54.60000 0.5227000 54.74000 0.7413000 54.46000 0.7370000 0.2749000      1.045000  
1 1 1 9  26 2  o 45.32000 0.5062000 45.25000 0.7576000 45.39000 0.6717000 -0.1327000     1.012000  
1 1 1 9  26 3  o 75.59000 0.7179000 74.86000 1.076000  76.32000 0.9505000 -1.466000      1.436000  
1 1 1 9  26 4  o 29.79000 0.7171000 ?        ?         29.79000 0.7171000 ?              ?         
1 1 1 9  26 5  o 72.83000 0.8016000 72.95000 1.319000  72.71000 0.9112000 0.2436000      1.603000  
1 1 1 9  26 6  o 45.43000 0.5555000 43.98000 0.7944000 46.87000 0.7767000 -2.891000      1.111000  
1 1 1 9  26 7  o 50.13000 0.5347000 49.79000 0.7095000 50.47000 0.8003000 -0.6790000     1.069000  
1 1 1 9  26 8  o 38.42000 0.5614000 38.35000 0.8685000 38.49000 0.7117000 -0.1403000     1.123000  
1 1 1 9  26 9  o 47.93000 0.4889000 47.95000 0.7012000 47.92000 0.6816000 0.2665000E-01  0.9778000 
1 1 1 9  26 10 o 30.82000 0.5402000 29.41000 0.7568000 32.23000 0.7710000 -2.825000      1.080000  
1 1 1 9  26 11 o 42.06000 0.4677000 42.53000 0.6689000 41.59000 0.6540000 0.9410000      0.9355000 
1 1 1 9  26 12 o 54.51000 0.5263000 54.77000 0.7513000 54.24000 0.7372000 0.5314000      1.053000  
1 1 1 9  26 13 o 54.60000 0.5278000 54.45000 0.7478000 54.76000 0.7450000 -0.3067000     1.056000  
1 1 1 9  26 14 o 37.47000 0.4970000 37.35000 0.7544000 37.60000 0.6472000 -0.2495000     0.9940000 
1 1 1 9  26 15 o 31.03000 0.5037000 31.04000 0.7658000 31.03000 0.6545000 0.1161000E-01  1.007000  
1 1 1 9  26 16 f 12.72000 1.006000  12.17000 1.461000  13.26000 1.385000  -1.088000      2.013000  
1 1 1 9  26 17 o 34.51000 0.5859000 36.10000 0.6593000 32.91000 0.9688000 3.196000       1.172000  
1 1 1 9  26 18 o 31.99000 0.5030000 31.86000 0.6755000 32.11000 0.7456000 -0.2508000     1.006000  
1 1 1 9  26 19 o 82.95000 0.7860000 82.33000 1.024000  83.57000 1.193000  -1.235000      1.572000  
1 1 1 9  26 20 o 11.34000 0.9477000 11.58000 1.342000  11.11000 1.338000  0.4730000      1.895000  
1 1 1 9  26 21 o 17.78000 0.7445000 18.23000 1.104000  17.33000 0.9992000 0.8954000      1.489000  
1 1 1 9  26 22 o 23.49000 1.130000  ?        ?         23.49000 1.130000  ?              ?         
1 1 1 9  26 23 o 30.47000 0.9243000 31.03000 1.019000  29.90000 1.542000  1.126000       1.849000  
1 1 1 9  26 24 o 13.22000 1.412000  13.55000 2.114000  12.90000 1.873000  0.6504000      2.824000  
1 1 1 9  26 25 o 20.00000 1.114000  20.00000 1.114000  ?        ?         ?              ?         
1 1 1 9  26 26 o 24.37000 0.9898000 23.65000 0.9662000 25.10000 1.728000  -1.445000      1.980000  
1 1 1 9  26 27 o 15.65000 1.578000  15.16000 2.048000  16.15000 2.401000  -0.9912000     3.155000  
1 1 1 9  26 28 f 18.40000 1.458000  17.86000 2.013000  18.95000 2.108000  -1.091000      2.915000  
1 1 1 9  26 29 f 11.07000 2.074000  11.07000 2.074000  ?        ?         ?              ?         
1 1 1 9  26 30 o 17.52000 1.372000  16.43000 1.423000  18.62000 2.346000  -2.193000      2.744000  
1 1 1 9  26 31 o 28.46000 0.9563000 29.77000 0.9512000 27.16000 1.659000  2.610000       1.913000  
1 1 1 9  26 32 o 7.793000 2.058000  6.919000 2.538000  8.666000 3.240000  -1.747000      4.116000  
1 1 1 9  26 33 o 22.11000 1.154000  22.33000 1.163000  21.90000 1.994000  0.4291000      2.308000  
1 1 1 9  26 34 o 26.06000 1.022000  26.31000 1.037000  25.82000 1.762000  0.4910000      2.045000  
1 1 1 9  26 35 o 16.92000 1.486000  16.81000 1.656000  17.03000 2.467000  -0.2150000     2.972000  
1 1 1 9  26 36 o 8.135000 2.216000  9.220000 3.220000  7.050000 3.046000  2.170000       4.432000  
1 1 1 9  27 0  o 27.99000 0.6423000 27.99000 0.6423000 27.99000 0.6423000 0.000000       0.000000  
1 1 1 9  27 1  o 31.20000 0.4700000 31.04000 0.7019000 31.37000 0.6253000 -0.3275000     0.9400000 
1 1 1 9  27 2  o 18.62000 0.5963000 18.30000 0.8995000 18.95000 0.7830000 -0.6571000     1.193000  
1 1 1 9  27 3  o 23.03000 0.5396000 23.37000 0.8248000 22.68000 0.6960000 0.6902000      1.079000  
1 1 1 9  27 4  o 21.10000 0.7090000 22.27000 1.200000  19.93000 0.7559000 2.339000       1.418000  
1 1 1 9  27 5  o 9.474000 1.281000  10.26000 1.779000  8.684000 1.845000  1.581000       2.563000  
1 1 1 9  27 6  o 41.82000 0.4971000 42.03000 0.6617000 41.61000 0.7421000 0.4125000      0.9943000 
1 1 1 9  27 7  o 14.08000 0.7735000 15.07000 0.9991000 13.09000 1.181000  1.979000       1.547000  
1 1 1 9  27 8  o 46.50000 0.5149000 48.01000 0.7037000 44.98000 0.7518000 3.029000       1.030000  
1 1 1 9  27 9  o 20.54000 0.5684000 20.57000 0.8129000 20.52000 0.7946000 0.4358000E-01  1.137000  
1 1 1 9  27 10 o 37.02000 0.4871000 37.78000 0.6574000 36.26000 0.7190000 1.516000       0.9742000 
1 1 1 9  27 11 o 10.46000 1.031000  11.42000 1.346000  9.506000 1.562000  1.910000       2.061000  
1 1 1 9  27 12 o 41.32000 0.4691000 40.92000 0.6717000 41.73000 0.6551000 -0.8166000     0.9383000 
1 1 1 9  27 13 o 35.81000 0.4604000 36.22000 0.6533000 35.40000 0.6490000 0.8112000      0.9209000 
1 1 1 9  27 14 o 13.09000 0.9171000 12.38000 1.439000  13.80000 1.137000  -1.420000      1.834000  
1 1 1 9  27 15 o 22.59000 0.5941000 22.41000 0.9081000 22.76000 0.7664000 -0.3523000     1.188000  
1 1 1 9  27 16 o 18.52000 0.6960000 18.39000 0.9229000 18.64000 1.042000  -0.2555000     1.392000  
1 1 1 9  27 17 o 23.38000 0.6969000 23.36000 0.7752000 23.40000 1.158000  -0.3951000E-01 1.394000  
1 1 1 9  27 18 o 18.34000 0.6769000 18.35000 0.9145000 18.33000 0.9981000 0.1300000E-01  1.354000  
1 1 1 9  27 19 o 16.48000 0.9418000 16.48000 0.9418000 ?        ?         ?              ?         
1 1 1 9  27 20 o 16.39000 1.269000  15.56000 1.426000  17.21000 2.099000  -1.643000      2.538000  
1 1 1 9  27 21 o 5.581000 1.782000  5.389000 2.411000  5.773000 2.626000  -0.3835000     3.565000  
1 1 1 9  27 22 o 23.56000 1.008000  22.67000 1.004000  24.45000 1.748000  -1.780000      2.016000  
1 1 1 9  27 23 o 18.97000 1.552000  18.97000 1.552000  ?        ?         ?              ?         
1 1 1 9  27 24 f 15.16000 1.375000  15.16000 1.375000  ?        ?         ?              ?         
1 1 1 9  27 25 o 36.27000 0.8536000 36.33000 0.8120000 36.21000 1.502000  0.1286000      1.707000  
1 1 1 9  27 26 o 26.27000 0.9265000 26.21000 0.8998000 26.34000 1.620000  -0.1302000     1.853000  
1 1 1 9  27 27 o 17.93000 1.221000  17.69000 1.198000  18.17000 2.128000  -0.4845000     2.442000  
1 1 1 9  27 28 o 16.32000 1.345000  14.99000 1.417000  17.65000 2.287000  -2.665000      2.690000  
1 1 1 9  27 29 o 22.74000 1.072000  21.73000 1.049000  23.75000 1.870000  -2.024000      2.144000  
1 1 1 9  27 30 o 28.34000 0.9560000 27.78000 0.9625000 28.89000 1.652000  -1.109000      1.912000  
1 1 1 9  27 31 o 18.39000 1.564000  19.32000 2.027000  17.45000 2.382000  1.870000       3.127000  
1 1 1 9  27 32 o 12.50000 1.963000  14.11000 2.037000  10.89000 3.357000  3.217000       3.926000  
1 1 1 9  27 33 o 28.57000 0.9866000 28.57000 0.9866000 ?        ?         ?              ?         
1 1 1 9  27 34 o 26.52000 1.250000  27.30000 1.577000  25.74000 1.941000  1.564000       2.500000  
1 1 1 9  27 35 o 19.70000 1.584000  16.87000 2.400000  22.54000 2.067000  -5.662000      3.168000  
1 1 1 9  28 0  o 41.91000 0.7344000 41.91000 0.7344000 41.91000 0.7344000 0.000000       0.000000  
1 1 1 9  28 1  o 24.75000 0.5069000 24.26000 0.7618000 25.25000 0.6688000 -0.9979000     1.014000  
1 1 1 9  28 2  o 17.99000 0.7015000 18.01000 1.012000  17.98000 0.9712000 0.3012000E-01  1.403000  
1 1 1 9  28 3  o 38.93000 0.5909000 39.07000 0.9925000 38.79000 0.6415000 0.2802000      1.182000  
1 1 1 9  28 4  o 32.75000 0.5674000 34.65000 0.7762000 30.86000 0.8278000 3.787000       1.135000  
1 1 1 9  28 5  o 14.65000 0.7618000 13.89000 1.099000  15.40000 1.055000  -1.507000      1.524000  
1 1 1 9  28 6  o 15.05000 0.6990000 15.72000 0.9782000 14.37000 0.9987000 1.355000       1.398000  
1 1 1 9  28 7  o 23.03000 0.5101000 22.98000 0.7472000 23.08000 0.6946000 -0.1050000     1.020000  
1 1 1 9  28 8  o 26.62000 0.4747000 27.30000 0.6886000 25.93000 0.6536000 1.370000       0.9494000 
1 1 1 9  28 9  o 12.25000 0.8747000 12.22000 1.264000  12.28000 1.210000  -0.6104000E-01 1.749000  
1 1 1 9  28 10 o 30.49000 0.4693000 30.29000 0.6823000 30.69000 0.6446000 -0.4006000     0.9387000 
1 1 1 9  28 11 o 27.63000 0.4894000 27.71000 0.7091000 27.54000 0.6749000 0.1705000      0.9789000 
1 1 1 9  28 12 f 13.19000 0.8529000 13.71000 1.163000  12.67000 1.248000  1.036000       1.706000  
1 1 1 9  28 13 o 30.49000 0.4815000 30.66000 0.6840000 30.32000 0.6780000 0.3371000      0.9631000 
1 1 1 9  28 14 o 11.80000 1.035000  11.99000 1.539000  11.61000 1.383000  0.3880000      2.069000  
1 1 1 9  28 15 o 9.289000 1.427000  9.878000 1.900000  8.700000 2.128000  1.178000       2.853000  
1 1 1 9  28 16 o 32.73000 0.6155000 32.45000 0.7989000 33.01000 0.9366000 -0.5569000     1.231000  
1 1 1 9  28 17 o 5.370000 1.672000  5.335000 2.189000  5.405000 2.528000  -0.6938000E-01 3.344000  
1 1 1 9  28 18 o 21.54000 1.049000  21.75000 0.9908000 21.34000 1.850000  0.4073000      2.099000  
1 1 1 9  28 19 o 23.50000 1.048000  25.17000 1.038000  21.82000 1.821000  3.354000       2.096000  
1 1 1 9  28 20 o 21.02000 1.261000  21.93000 1.509000  20.11000 2.021000  1.819000       2.522000  
1 1 1 9  28 21 o 8.502000 1.979000  10.37000 2.683000  6.636000 2.910000  3.732000       3.958000  
1 1 1 9  28 22 o 15.05000 1.884000  15.05000 1.884000  ?        ?         ?              ?         
1 1 1 9  28 23 o 38.41000 0.8653000 39.41000 0.8145000 37.41000 1.527000  2.001000       1.731000  
1 1 1 9  28 24 o 24.11000 1.006000  23.91000 0.9670000 24.30000 1.764000  -0.3925000     2.011000  
1 1 1 9  28 25 o 26.01000 0.9432000 24.84000 0.9437000 27.18000 1.633000  -2.342000      1.886000  
1 1 1 9  28 26 o 34.10000 0.8749000 34.58000 0.8352000 33.62000 1.538000  0.9609000      1.750000  
1 1 1 9  28 27 o 11.48000 1.855000  11.78000 1.793000  11.18000 3.248000  0.5991000      3.710000  
1 1 1 9  28 28 f 9.763000 2.020000  8.220000 2.380000  11.31000 3.265000  -3.087000      4.041000  
1 1 1 9  28 29 o 35.31000 0.8837000 34.24000 0.8577000 36.38000 1.545000  -2.146000      1.767000  
1 1 1 9  28 30 o 10.62000 1.927000  11.81000 1.954000  9.429000 3.323000  2.381000       3.855000  
1 1 1 9  28 31 o 38.31000 0.9000000 38.08000 0.9022000 38.54000 1.557000  -0.4577000     1.800000  
1 1 1 9  28 32 o 25.69000 1.075000  24.92000 1.093000  26.46000 1.851000  -1.536000      2.150000  
1 1 1 9  28 33 o 39.70000 1.093000  40.22000 1.463000  39.18000 1.623000  1.033000       2.185000  
1 1 1 9  28 34 o 10.18000 2.419000  9.647000 3.340000  10.71000 3.500000  -1.062000      4.838000  
1 1 1 9  29 0  o 2.772000 1.871000  2.772000 1.871000  2.772000 1.871000  0.000000       0.000000  
1 1 1 9  29 1  o 18.87000 0.6816000 19.01000 1.012000  18.74000 0.9138000 0.2727000      1.363000  
1 1 1 9  29 2  o 38.54000 0.6041000 38.33000 1.015000  38.75000 0.6549000 -0.4234000     1.208000  
1 1 1 9  29 3  o 30.33000 0.6739000 33.34000 1.028000  27.31000 0.8717000 6.033000       1.348000  
1 1 1 9  29 4  o 43.07000 0.5103000 43.17000 0.6767000 42.96000 0.7640000 0.2082000      1.021000  
1 1 1 9  29 5  o 40.72000 0.4679000 40.70000 0.6663000 40.75000 0.6572000 -0.4799000E-01 0.9359000 
1 1 1 9  29 6  o 7.996000 1.317000  8.188000 1.911000  7.804000 1.812000  0.3838000      2.634000  
1 1 1 9  29 7  o 18.53000 0.6069000 19.01000 0.8798000 18.04000 0.8362000 0.9761000      1.214000  
1 1 1 9  29 8  o 19.28000 0.6181000 19.69000 0.8727000 18.86000 0.8756000 0.8358000      1.236000  
1 1 1 9  29 9  o 43.41000 0.5152000 42.92000 0.7775000 43.89000 0.6763000 -0.9721000     1.030000  
1 1 1 9  29 10 o 17.74000 0.6619000 18.79000 0.9215000 16.69000 0.9504000 2.098000       1.324000  
1 1 1 9  29 11 o 19.07000 0.6736000 18.59000 0.9324000 19.56000 0.9723000 -0.9696000     1.347000  
1 1 1 9  29 12 o 25.53000 0.5669000 25.58000 0.7735000 25.48000 0.8289000 0.9994000E-01  1.134000  
1 1 1 9  29 13 o 9.774000 1.318000  10.16000 1.726000  9.392000 1.992000  0.7627000      2.636000  
1 1 1 9  29 14 o 28.53000 0.8788000 27.60000 0.8563000 29.46000 1.535000  -1.861000      1.758000  
1 1 1 9  29 15 o 21.87000 1.036000  21.45000 0.9935000 22.28000 1.819000  -0.8291000     2.072000  
1 1 1 9  29 16 o 25.48000 0.9551000 25.10000 0.9101000 25.87000 1.679000  -0.7699000     1.910000  
1 1 1 9  29 17 o 43.04000 0.8520000 43.38000 0.8256000 42.70000 1.491000  0.6872000      1.704000  
1 1 1 9  29 18 o 21.58000 1.114000  21.93000 1.167000  21.23000 1.899000  0.6946000      2.229000  
1 1 1 9  29 19 o 24.19000 1.074000  24.62000 1.177000  23.77000 1.797000  0.8517000      2.148000  
1 1 1 9  29 20 o 22.33000 1.187000  21.36000 1.420000  23.30000 1.902000  -1.932000      2.374000  
1 1 1 9  29 21 o 20.82000 1.455000  20.82000 1.455000  ?        ?         ?              ?         
1 1 1 9  29 22 o 21.23000 1.132000  21.62000 1.044000  20.84000 2.010000  0.7853000      2.265000  
1 1 1 9  29 23 o 39.00000 0.8510000 40.34000 0.8348000 37.66000 1.483000  2.675000       1.702000  
1 1 1 9  29 24 o 11.39000 1.870000  11.38000 1.913000  11.40000 3.214000  -0.1389000E-01 3.740000  
1 1 1 9  29 25 o 26.15000 0.9793000 26.47000 0.9339000 25.84000 1.722000  0.6238000      1.959000  
1 1 1 9  29 26 o 33.31000 0.8884000 32.87000 0.8748000 33.74000 1.547000  -0.8707000     1.777000  
1 1 1 9  29 27 o 53.72000 0.9423000 54.11000 0.9209000 53.34000 1.644000  0.7706000      1.885000  
1 1 1 9  29 28 o 17.16000 1.504000  18.93000 1.244000  15.38000 2.739000  3.543000       3.009000  
1 1 1 9  29 29 o 6.555000 1.941000  5.265000 2.274000  7.846000 3.146000  -2.580000      3.882000  
1 1 1 9  29 30 o 16.30000 1.444000  15.76000 1.421000  16.85000 2.515000  -1.089000      2.888000  
1 1 1 9  29 31 o 9.009000 2.129000  8.976000 2.573000  9.041000 3.392000  -0.6578000E-01 4.258000  
1 1 1 9  29 32 o 29.99000 1.147000  30.38000 1.438000  29.61000 1.787000  0.7673000      2.293000  
1 1 1 9  29 33 o 17.88000 2.559000  ?        ?         17.88000 2.559000  ?              ?         
1 1 1 9  30 0  o 21.58000 1.081000  21.58000 1.081000  21.58000 1.081000  0.000000       0.000000  
1 1 1 9  30 1  o 29.57000 0.6630000 29.99000 1.082000  29.14000 0.7665000 0.8479000      1.326000  
1 1 1 9  30 2  o 10.12000 1.299000  10.14000 2.042000  10.09000 1.604000  0.5135000E-01  2.597000  
1 1 1 9  30 3  o 25.72000 0.5522000 26.25000 0.7361000 25.18000 0.8234000 1.074000       1.104000  
1 1 1 9  30 4  o 31.33000 0.4806000 31.88000 0.6887000 30.77000 0.6707000 1.113000       0.9613000 
1 1 1 9  30 5  o 28.82000 0.4966000 29.04000 0.7132000 28.59000 0.6913000 0.4472000      0.9932000 
1 1 1 9  30 6  o 9.721000 1.203000  10.13000 1.696000  9.313000 1.708000  0.8166000      2.407000  
1 1 1 9  30 7  o 43.19000 0.5343000 43.09000 0.8058000 43.28000 0.7020000 -0.1905000     1.069000  
1 1 1 9  30 8  o 65.74000 0.6114000 66.40000 0.8731000 65.08000 0.8561000 1.323000       1.223000  
1 1 1 9  30 9  f 44.73000 0.5356000 45.36000 0.7235000 44.10000 0.7899000 1.259000       1.071000  
1 1 1 9  30 10 o 40.92000 0.6117000 41.39000 0.8042000 40.45000 0.9219000 0.9344000      1.223000  
1 1 1 9  30 11 o 13.43000 1.107000  14.02000 1.396000  12.85000 1.719000  1.170000       2.214000  
1 1 1 9  30 12 o 8.802000 1.874000  8.509000 2.197000  9.094000 3.035000  -0.5854000     3.747000  
1 1 1 9  30 13 o 26.67000 0.8841000 25.64000 0.8945000 27.71000 1.525000  -2.065000      1.768000  
1 1 1 9  30 14 o 6.119000 1.829000  5.478000 2.214000  6.760000 2.913000  -1.281000      3.659000  
1 1 1 9  30 15 o 34.77000 0.8475000 34.91000 0.8069000 34.63000 1.491000  0.2815000      1.695000  
1 1 1 9  30 16 o 20.46000 1.085000  20.64000 1.042000  20.27000 1.902000  0.3705000      2.169000  
1 1 1 9  30 17 o 19.51000 1.291000  19.50000 1.619000  19.52000 2.011000  -0.1819000E-01 2.581000  
1 1 1 9  30 18 o 28.33000 0.9862000 28.78000 1.085000  27.88000 1.647000  0.9027000      1.972000  
1 1 1 9  30 19 o 30.85000 1.034000  30.97000 1.164000  30.73000 1.709000  0.2425000      2.068000  
1 1 1 9  30 20 o 10.18000 2.129000  10.18000 2.129000  ?        ?         ?              ?         
1 1 1 9  30 21 o 9.298000 1.975000  9.693000 2.181000  8.902000 3.293000  0.7907000      3.949000  
1 1 1 9  30 22 f 16.81000 1.500000  18.29000 1.234000  15.33000 2.735000  2.955000       3.001000  
1 1 1 9  30 23 o 13.56000 1.779000  16.87000 1.322000  10.25000 3.303000  6.617000       3.557000  
1 1 1 9  30 24 f 27.69000 0.9495000 27.58000 0.9288000 27.81000 1.656000  -0.2370000     1.899000  
1 1 1 9  30 25 o 21.98000 1.209000  24.20000 1.013000  19.76000 2.195000  4.446000       2.418000  
1 1 1 9  30 26 o 11.55000 1.863000  11.73000 1.931000  11.37000 3.187000  0.3556000      3.726000  
1 1 1 9  30 27 o 16.24000 1.536000  17.18000 1.319000  15.30000 2.775000  1.883000       3.073000  
1 1 1 9  30 28 o 5.843000 1.846000  4.827000 2.161000  6.859000 2.993000  -2.032000      3.691000  
1 1 1 9  30 29 o 26.44000 1.030000  26.70000 0.9739000 26.17000 1.814000  0.5328000      2.059000  
1 1 1 9  30 30 o 22.89000 1.146000  21.79000 1.240000  23.99000 1.928000  -2.201000      2.293000  
1 1 1 9  30 31 o 20.50000 1.376000  20.42000 1.778000  20.57000 2.100000  -0.1535000     2.752000  
1 1 1 9  31 0  o 4.570000 2.853000  4.570000 2.853000  4.570000 2.853000  0.000000       0.000000  
1 1 1 9  31 1  f 34.68000 0.5786000 34.76000 0.8534000 34.59000 0.7815000 0.1700000      1.157000  
1 1 1 9  31 2  f 51.83000 0.6331000 52.53000 0.7544000 51.13000 1.017000  1.402000       1.266000  
1 1 1 9  31 3  o 19.68000 0.6401000 19.89000 0.9159000 19.48000 0.8945000 0.4023000      1.280000  
1 1 1 9  31 4  o 8.823000 1.304000  10.39000 1.643000  7.256000 2.026000  3.136000       2.609000  
1 1 1 9  31 5  f 27.81000 0.5341000 28.31000 0.7282000 27.31000 0.7814000 1.001000       1.068000  
1 1 1 9  31 6  o 4.518000 1.327000  3.573000 1.694000  5.463000 2.044000  -1.891000      2.655000  
1 1 1 9  31 7  o 17.46000 0.8312000 18.68000 0.9590000 16.24000 1.358000  2.446000       1.662000  
1 1 1 9  31 8  o 44.61000 0.6039000 44.62000 0.7233000 44.59000 0.9672000 0.3855000E-01  1.208000  
1 1 1 9  31 9  o 5.415000 1.565000  5.189000 2.113000  5.640000 2.311000  -0.4514000     3.131000  
1 1 1 9  31 10 o 14.03000 1.131000  15.06000 1.344000  12.99000 1.819000  2.071000       2.262000  
1 1 1 9  31 11 o 36.02000 0.6220000 35.84000 0.8113000 36.21000 0.9430000 -0.3656000     1.244000  
1 1 1 9  31 12 o 11.70000 1.712000  12.03000 1.687000  11.38000 2.979000  0.6492000      3.423000  
1 1 1 9  31 13 o 26.42000 0.9243000 25.64000 0.9056000 27.19000 1.612000  -1.555000      1.849000  
1 1 1 9  31 14 o 25.33000 0.9463000 24.43000 0.9447000 26.24000 1.640000  -1.804000      1.893000  
1 1 1 9  31 15 o 20.14000 1.129000  18.98000 1.272000  21.30000 1.865000  -2.313000      2.258000  
1 1 1 9  31 16 o 25.11000 1.088000  24.97000 1.418000  25.24000 1.650000  -0.2680000     2.176000  
1 1 1 9  31 17 o 23.67000 1.125000  24.72000 1.231000  22.63000 1.883000  2.090000       2.249000  
1 1 1 9  31 18 o 15.20000 2.035000  15.20000 2.035000  ?        ?         ?              ?         
1 1 1 9  31 19 o 16.33000 1.368000  16.33000 1.368000  ?        ?         ?              ?         
1 1 1 9  31 20 o 9.416000 1.996000  9.408000 2.274000  9.424000 3.280000  -0.1612000E-01 3.991000  
1 1 1 9  31 21 o 22.07000 1.109000  23.01000 1.050000  21.13000 1.954000  1.883000       2.218000  
1 1 1 9  31 22 o 11.74000 1.876000  13.34000 1.684000  10.14000 3.352000  3.207000       3.752000  
1 1 1 9  31 23 o 31.57000 0.9088000 31.90000 0.8891000 31.23000 1.585000  0.6678000      1.818000  
1 1 1 9  31 24 o 16.49000 1.454000  16.94000 1.355000  16.05000 2.574000  0.8858000      2.909000  
1 1 1 9  31 25 o 14.93000 1.671000  16.08000 1.426000  13.78000 3.023000  2.297000       3.342000  
1 1 1 9  31 26 o 22.24000 1.155000  22.14000 1.112000  22.35000 2.024000  -0.2084000     2.309000  
1 1 1 9  31 27 o 30.55000 0.9423000 29.11000 0.9554000 31.99000 1.625000  -2.883000      1.885000  
1 1 1 9  31 28 o 13.98000 1.797000  15.88000 1.498000  12.09000 3.267000  3.793000       3.594000  
1 1 1 9  31 29 o 17.23000 1.602000  16.96000 2.024000  17.51000 2.484000  -0.5465000     3.204000  
1 1 1 9  31 30 o 18.54000 1.473000  18.70000 1.863000  18.39000 2.284000  0.3039000      2.947000  
1 1 1 9  32 0  o 21.59000 1.381000  21.59000 1.381000  21.59000 1.381000  0.000000       0.000000  
1 1 1 9  32 1  o 27.40000 0.9877000 31.12000 0.7268000 23.68000 1.837000  7.436000       1.975000  
1 1 1 9  32 2  o 14.36000 0.9187000 14.69000 1.177000  14.03000 1.411000  0.6607000      1.837000  
1 1 1 9  32 3  o 34.69000 0.5884000 34.60000 0.7017000 34.78000 0.9446000 -0.1800000     1.177000  
1 1 1 9  32 4  o 15.16000 0.8464000 15.90000 1.117000  14.42000 1.272000  1.482000       1.693000  
1 1 1 9  32 5  o 24.92000 0.6429000 25.42000 0.7913000 24.43000 1.014000  0.9934000      1.286000  
1 1 1 9  32 6  o 11.00000 1.377000  11.95000 1.676000  10.04000 2.185000  1.904000       2.753000  
1 1 1 9  32 7  o 17.92000 0.8495000 17.34000 1.201000  18.49000 1.202000  -1.146000      1.699000  
1 1 1 9  32 8  o 41.51000 0.8459000 41.18000 0.8143000 41.84000 1.483000  -0.6626000     1.692000  
1 1 1 9  32 9  o 17.36000 1.214000  16.75000 1.265000  17.97000 2.073000  -1.214000      2.429000  
1 1 1 9  32 10 o 32.46000 0.8485000 32.69000 0.8430000 32.22000 1.473000  0.4748000      1.697000  
1 1 1 9  32 11 o 26.71000 0.9278000 26.41000 0.9228000 27.01000 1.610000  -0.5993000     1.856000  
1 1 1 9  32 12 o 7.577000 1.860000  8.426000 2.336000  6.728000 2.894000  1.698000       3.719000  
1 1 1 9  32 13 o 27.79000 0.9304000 26.98000 0.9167000 28.61000 1.619000  -1.633000      1.861000  
1 1 1 9  32 14 o 10.59000 1.912000  11.83000 2.101000  9.349000 3.194000  2.480000       3.823000  
1 1 1 9  32 15 o 15.86000 1.670000  16.28000 2.057000  15.44000 2.632000  0.8475000      3.340000  
1 1 1 9  32 16 o 12.53000 2.026000  10.80000 2.819000  14.26000 2.910000  -3.455000      4.052000  
1 1 1 9  32 17 o 20.50000 1.568000  20.50000 1.568000  ?        ?         ?              ?         
1 1 1 9  32 18 f 13.16000 1.802000  13.62000 1.669000  12.71000 3.195000  0.9068000      3.605000  
1 1 1 9  32 19 o 16.84000 1.461000  17.64000 1.300000  16.04000 2.616000  1.594000       2.921000  
1 1 1 9  32 20 o 31.34000 0.9460000 31.81000 0.8893000 30.87000 1.670000  0.9461000      1.892000  
1 1 1 9  32 21 o 34.90000 0.9161000 35.19000 0.8775000 34.60000 1.608000  0.5897000      1.832000  
1 1 1 9  32 22 o 36.56000 0.9061000 35.61000 0.8739000 37.50000 1.588000  -1.886000      1.812000  
1 1 1 9  32 23 o 6.397000 1.907000  3.961000 1.897000  8.832000 3.309000  -4.871000      3.814000  
1 1 1 9  32 24 o 18.49000 1.294000  19.01000 1.237000  17.97000 2.273000  1.049000       2.588000  
1 1 1 9  32 25 o 5.709000 1.772000  5.756000 2.361000  5.662000 2.644000  0.9406000E-01  3.544000  
1 1 1 9  32 26 o 10.46000 1.870000  12.21000 1.917000  8.707000 3.212000  3.502000       3.741000  
1 1 1 9  32 27 o 16.70000 1.400000  15.68000 1.640000  17.71000 2.269000  -2.029000      2.800000  
1 1 1 9  32 28 o 19.10000 1.485000  19.89000 1.843000  18.31000 2.327000  1.582000       2.969000  
1 1 1 9  32 29 o 30.00000 1.688000  ?        ?         30.00000 1.688000  ?              ?         
1 1 1 9  33 0  o 4.495000 2.709000  4.495000 2.709000  4.495000 2.709000  0.000000       0.000000  
1 1 1 9  33 1  o 34.72000 0.9781000 34.72000 0.9781000 ?        ?         ?              ?         
1 1 1 9  33 2  o 7.478000 1.616000  5.289000 2.202000  9.667000 2.365000  -4.378000      3.231000  
1 1 1 9  33 3  o 21.51000 1.069000  21.88000 0.9922000 21.14000 1.894000  0.7429000      2.138000  
1 1 1 9  33 4  o 11.54000 1.761000  12.45000 1.614000  10.64000 3.130000  1.809000       3.522000  
1 1 1 9  33 5  o 23.11000 1.013000  24.20000 0.9533000 22.03000 1.789000  2.167000       2.027000  
1 1 1 9  33 6  o 21.00000 1.074000  19.28000 1.144000  22.72000 1.819000  -3.437000      2.149000  
1 1 1 9  33 7  o 29.58000 0.9037000 28.54000 0.8812000 30.61000 1.578000  -2.069000      1.807000  
1 1 1 9  33 8  o 6.396000 1.884000  5.710000 2.296000  7.083000 2.988000  -1.373000      3.768000  
1 1 1 9  33 9  o 22.87000 1.038000  22.77000 1.042000  22.97000 1.797000  -0.1990000     2.077000  
1 1 1 9  33 10 o 36.20000 0.8513000 36.06000 0.8448000 36.34000 1.478000  -0.2800000     1.703000  
1 1 1 9  33 11 o 6.422000 1.891000  5.807000 2.341000  7.038000 2.971000  -1.231000      3.783000  
1 1 1 9  33 12 o 21.90000 1.074000  20.97000 1.125000  22.83000 1.830000  -1.856000      2.148000  
1 1 1 9  33 13 o 29.31000 0.9577000 28.92000 1.067000  29.71000 1.591000  -0.7903000     1.915000  
1 1 1 9  33 14 o 28.00000 1.010000  26.86000 1.180000  29.15000 1.639000  -2.289000      2.020000  
1 1 1 9  33 15 o 25.00000 1.152000  24.90000 1.376000  25.11000 1.849000  -0.2108000     2.305000  
1 1 1 9  33 16 o 16.34000 1.402000  16.34000 1.402000  ?        ?         ?              ?         
1 1 1 9  33 17 f 17.68000 1.419000  16.86000 1.361000  18.49000 2.491000  -1.627000      2.838000  
1 1 1 9  33 18 o 22.13000 1.169000  21.89000 1.112000  22.38000 2.056000  -0.4893000     2.337000  
1 1 1 9  33 19 o 35.36000 0.9191000 34.52000 0.8913000 36.20000 1.608000  -1.679000      1.838000  
1 1 1 9  33 20 o 34.99000 0.9356000 35.05000 0.8917000 34.93000 1.645000  0.1152000      1.871000  
1 1 1 9  33 21 o 11.58000 1.945000  10.16000 2.255000  13.01000 3.169000  -2.847000      3.889000  
1 1 1 9  33 22 o 5.794000 1.839000  4.426000 2.052000  7.162000 3.052000  -2.736000      3.678000  
1 1 1 9  33 23 o 25.84000 1.011000  25.87000 1.010000  25.82000 1.751000  0.5014000E-01  2.022000  
1 1 1 9  33 24 f 15.34000 1.504000  14.92000 1.584000  15.76000 2.558000  -0.8322000     3.009000  
1 1 1 9  33 25 o 16.76000 1.438000  17.49000 1.343000  16.04000 2.543000  1.449000       2.875000  
1 1 1 9  33 26 o 17.22000 1.469000  17.93000 1.497000  16.51000 2.527000  1.417000       2.937000  
1 1 1 9  33 27 o 6.383000 1.995000  6.551000 2.818000  6.214000 2.823000  0.3368000      3.989000  
1 1 1 9  34 0  o 21.12000 1.616000  21.12000 1.616000  21.12000 1.616000  0.000000       0.000000  
1 1 1 9  34 1  o 10.09000 1.594000  7.425000 2.522000  12.76000 1.948000  -5.337000      3.187000  
1 1 1 9  34 2  o 5.729000 1.813000  5.304000 2.310000  6.153000 2.795000  -0.8493000     3.626000  
1 1 1 9  34 3  o 12.25000 1.895000  11.33000 2.222000  13.17000 3.071000  -1.846000      3.791000  
1 1 1 9  34 4  f 31.58000 0.9505000 30.18000 1.046000  32.98000 1.588000  -2.799000      1.901000  
1 1 1 9  34 5  o 21.92000 1.140000  21.67000 1.267000  22.16000 1.894000  -0.4875000     2.279000  
1 1 1 9  34 6  o 11.18000 1.856000  9.962000 2.136000  12.40000 3.037000  -2.439000      3.713000  
1 1 1 9  34 7  o 14.26000 1.579000  13.98000 1.557000  14.55000 2.748000  -0.5737000     3.158000  
1 1 1 9  34 8  o 13.83000 1.611000  13.10000 1.740000  14.56000 2.713000  -1.455000      3.223000  
1 1 1 9  34 9  o 26.94000 0.9942000 27.66000 0.9425000 26.23000 1.751000  1.427000       1.988000  
1 1 1 9  34 10 o 20.96000 1.183000  20.54000 1.151000  21.39000 2.068000  -0.8511000     2.367000  
1 1 1 9  34 11 o 36.58000 0.9021000 36.36000 0.8819000 36.81000 1.574000  -0.4468000     1.804000  
1 1 1 9  34 12 o 25.31000 1.082000  24.67000 1.195000  25.96000 1.803000  -1.288000      2.163000  
1 1 1 9  34 13 o 13.87000 1.857000  13.35000 2.165000  14.38000 3.017000  -1.030000      3.713000  
1 1 1 9  34 14 o 12.50000 2.157000  12.56000 2.629000  12.44000 3.422000  0.1173000      4.315000  
1 1 1 9  34 15 o 13.66000 1.704000  13.66000 1.704000  ?        ?         ?              ?         
1 1 1 9  34 16 o 8.921000 2.042000  8.836000 2.429000  9.005000 3.283000  -0.1684000     4.084000  
1 1 1 9  34 17 o 20.53000 1.207000  20.00000 1.185000  21.06000 2.103000  -1.063000      2.414000  
1 1 1 9  34 18 o 19.02000 1.348000  19.89000 1.213000  18.16000 2.407000  1.726000       2.695000  
1 1 1 9  34 19 o 36.01000 0.9129000 35.75000 0.8940000 36.27000 1.592000  -0.5189000     1.826000  
1 1 1 9  34 20 o 39.30000 0.9023000 39.50000 0.8784000 39.09000 1.576000  0.4093000      1.805000  
1 1 1 9  34 21 o 28.71000 0.9837000 27.92000 0.9803000 29.50000 1.706000  -1.572000      1.967000  
1 1 1 9  34 22 o 26.75000 1.013000  26.68000 0.9960000 26.82000 1.765000  -0.1340000     2.027000  
1 1 1 9  34 23 o 9.341000 2.081000  9.188000 2.424000  9.495000 3.384000  -0.3062000     4.163000  
1 1 1 9  34 24 o 6.320000 1.906000  6.021000 2.431000  6.619000 2.936000  -0.5982000     3.812000  
1 1 1 9  34 25 o 22.20000 1.300000  21.58000 1.679000  22.83000 1.985000  -1.252000      2.600000  
1 1 1 9  34 26 o 14.17000 3.015000  ?        ?         14.17000 3.015000  ?              ?         
1 1 1 9  35 0  o 37.71000 1.038000  37.71000 1.038000  37.71000 1.038000  0.000000       0.000000  
1 1 1 9  35 1  o 7.995000 1.825000  6.707000 2.451000  9.284000 2.704000  -2.576000      3.649000  
1 1 1 9  35 2  o 24.75000 1.913000  ?        ?         24.75000 1.913000  ?              ?         
1 1 1 9  35 3  o 8.779000 2.122000  7.772000 2.552000  9.787000 3.390000  -2.016000      4.244000  
1 1 1 9  35 4  o 25.82000 1.849000  ?        ?         25.82000 1.849000  ?              ?         
1 1 1 9  35 5  o 16.12000 1.481000  15.41000 1.667000  16.82000 2.449000  -1.405000      2.962000  
1 1 1 9  35 6  o 18.21000 1.409000  19.06000 1.454000  17.36000 2.414000  1.698000       2.818000  
1 1 1 9  35 7  o 11.83000 1.976000  12.97000 2.220000  10.69000 3.269000  2.286000       3.952000  
1 1 1 9  35 8  o 7.320000 2.100000  6.137000 2.589000  8.503000 3.307000  -2.365000      4.200000  
1 1 1 9  35 9  o 13.43000 1.950000  14.77000 1.907000  12.09000 3.401000  2.681000       3.899000  
1 1 1 9  35 10 o 22.70000 1.298000  20.90000 1.734000  24.49000 1.932000  -3.593000      2.597000  
1 1 1 9  35 11 o 7.235000 2.054000  5.420000 2.366000  9.050000 3.357000  -3.630000      4.107000  
1 1 1 9  35 12 o 28.03000 1.396000  28.37000 2.169000  27.69000 1.758000  0.6766000      2.792000  
1 1 1 9  35 13 f 5.696000 2.553000  5.696000 2.553000  ?        ?         ?              ?         
1 1 1 9  35 14 f 17.80000 1.327000  17.80000 1.327000  ?        ?         ?              ?         
1 1 1 9  35 15 o 12.61000 1.862000  12.98000 1.791000  12.24000 3.265000  0.7446000      3.724000  
1 1 1 9  35 16 o 18.43000 1.358000  18.98000 1.249000  17.88000 2.412000  1.104000       2.716000  
1 1 1 9  35 17 o 29.31000 0.9789000 29.16000 0.9458000 29.47000 1.714000  -0.3151000     1.958000  
1 1 1 9  35 18 f 6.782000 2.008000  5.637000 2.362000  7.927000 3.249000  -2.290000      4.017000  
1 1 1 9  35 19 o 13.82000 1.761000  13.63000 1.722000  14.01000 3.071000  -0.3785000     3.521000  
1 1 1 9  35 20 o 27.96000 1.007000  27.77000 0.9924000 28.15000 1.753000  -0.3800000     2.014000  
1 1 1 9  35 21 o 18.43000 1.416000  19.52000 1.222000  17.35000 2.554000  2.173000       2.831000  
1 1 1 9  35 22 o 17.46000 1.483000  17.37000 1.402000  17.55000 2.615000  -0.1763000     2.967000  
1 1 1 9  35 23 o 26.65000 1.072000  26.64000 1.182000  26.67000 1.788000  -0.2781000E-01 2.144000  
1 1 1 9  35 24 o 15.95000 1.815000  14.66000 2.622000  17.25000 2.510000  -2.592000      3.630000  
1 1 1 9  35 25 o 22.81000 1.978000  ?        ?         22.81000 1.978000  ?              ?         
1 1 1 9  36 2  o 10.73000 3.030000  10.73000 3.030000  ?        ?         ?              ?         
1 1 1 9  36 3  o 8.530000 2.090000  8.091000 2.491000  8.970000 3.357000  -0.8792000     4.181000  
1 1 1 9  36 4  o 15.37000 1.587000  11.42000 2.200000  19.32000 2.289000  -7.908000      3.174000  
1 1 1 9  36 5  o 17.55000 1.431000  15.22000 1.758000  19.87000 2.259000  -4.652000      2.862000  
1 1 1 9  36 6  o 28.05000 1.745000  ?        ?         28.05000 1.745000  ?              ?         
1 1 1 9  36 7  f 12.67000 1.919000  11.00000 2.502000  14.34000 2.910000  -3.338000      3.837000  
1 1 1 9  36 8  o 36.68000 0.9709000 36.37000 1.120000  36.99000 1.587000  -0.6178000     1.942000  
1 1 1 9  36 9  o 11.76000 2.199000  12.31000 2.836000  11.22000 3.360000  1.089000       4.397000  
1 1 1 9  36 10 o 35.28000 1.084000  34.23000 1.446000  36.33000 1.614000  -2.097000      2.167000  
1 1 1 9  36 11 o 11.95000 2.632000  12.38000 3.916000  11.51000 3.517000  0.8712000      5.263000  
1 1 1 9  36 12 o 11.34000 3.899000  11.34000 3.899000  ?        ?         ?              ?         
1 1 1 9  36 13 o 12.11000 2.413000  12.11000 2.413000  ?        ?         ?              ?         
1 1 1 9  36 14 o 9.930000 2.174000  10.03000 2.655000  9.826000 3.442000  0.2066000      4.347000  
1 1 1 9  36 15 o 20.39000 1.343000  20.62000 1.452000  20.16000 2.260000  0.4553000      2.686000  
1 1 1 9  36 16 o 12.94000 1.994000  13.60000 2.122000  12.28000 3.377000  1.317000       3.988000  
1 1 1 9  36 17 o 13.55000 1.818000  12.65000 1.924000  14.44000 3.084000  -1.781000      3.635000  
1 1 1 9  36 18 o 9.689000 2.118000  9.107000 2.519000  10.27000 3.405000  -1.163000      4.235000  
1 1 1 9  36 19 f 6.761000 1.986000  6.348000 2.509000  7.174000 3.078000  -0.8263000     3.971000  
1 1 1 9  36 20 o 21.71000 1.173000  21.08000 1.245000  22.34000 1.989000  -1.260000      2.347000  
1 1 1 9  36 21 o 7.829000 2.101000  8.396000 2.857000  7.262000 3.081000  1.134000       4.201000  
1 1 1 9  36 22 o 7.023000 2.116000  7.251000 2.989000  6.794000 2.997000  0.4575000      4.233000  
1 1 1 9  36 23 o 18.21000 1.665000  20.27000 1.944000  16.15000 2.704000  4.126000       3.330000  
1 1 1 9  37 7  o 11.37000 2.438000  11.37000 2.438000  ?        ?         ?              ?         
1 1 1 9  37 8  o 26.02000 1.249000  24.91000 1.643000  27.13000 1.882000  -2.227000      2.498000  
1 1 1 9  37 9  o 15.97000 1.901000  13.78000 2.796000  18.16000 2.576000  -4.384000      3.802000  
1 1 1 9  37 10 o 7.301000 2.265000  7.092000 3.181000  7.510000 3.225000  -0.4184000     4.530000  
1 1 1 9  37 11 o 5.194000 2.385000  5.194000 2.385000  ?        ?         ?              ?         
1 1 1 9  37 12 o 24.20000 1.219000  25.02000 1.331000  23.37000 2.043000  1.647000       2.439000  
1 1 1 9  37 13 o 5.505000 1.824000  4.510000 2.168000  6.501000 2.934000  -1.991000      3.648000  
1 1 1 9  37 14 o 15.06000 1.732000  14.75000 2.081000  15.37000 2.769000  -0.6185000     3.464000  
1 1 1 9  37 15 o 8.286000 2.186000  7.014000 2.776000  9.557000 3.378000  -2.543000      4.372000  
1 1 1 9  37 16 f 8.763000 2.201000  6.880000 2.763000  10.65000 3.426000  -3.766000      4.401000  
1 1 1 9  37 17 o 40.48000 0.9732000 40.14000 1.119000  40.82000 1.593000  -0.6856000     1.946000  
1 1 1 9  37 18 o 10.21000 2.155000  9.565000 2.842000  10.85000 3.240000  -1.287000      4.310000  
1 1 1 9  37 19 o 8.286000 2.150000  8.640000 2.934000  7.933000 3.142000  0.7069000      4.299000  
1 1 1 9  37 20 o 10.68000 2.156000  11.85000 2.679000  9.516000 3.380000  2.331000       4.313000  
1 1 1 9  37 21 o 9.581000 2.407000  8.984000 3.454000  10.18000 3.352000  -1.194000      4.813000  
1 1 1 9  37 22 o 16.08000 2.653000  ?        ?         16.08000 2.653000  ?              ?         
1 1 1 9  38 12 o 7.168000 3.022000  7.168000 3.022000  ?        ?         ?              ?         
1 1 1 9  38 13 o 6.538000 2.770000  6.538000 2.770000  ?        ?         ?              ?         
1 1 1 9  38 14 o 34.05000 1.010000  35.52000 1.181000  32.58000 1.638000  2.937000       2.019000  
1 1 1 9  38 15 o 16.92000 1.557000  16.24000 1.997000  17.59000 2.389000  -1.352000      3.114000  
1 1 1 9  38 16 o 8.627000 2.174000  8.105000 2.954000  9.149000 3.191000  -1.044000      4.349000  
1 1 1 9  38 17 o 5.824000 1.866000  6.019000 2.652000  5.628000 2.625000  0.3915000      3.731000  
1 1 1 9  38 18 o 7.089000 2.176000  7.017000 3.124000  7.161000 3.031000  -0.1446000     4.353000  
1 1 1 9  38 19 o 7.333000 2.184000  6.484000 2.969000  8.182000 3.204000  -1.698000      4.369000  
1 1 1 9  38 20 o 25.34000 1.337000  25.91000 1.914000  24.78000 1.866000  1.136000       2.674000  
1 1 1 10 0  0  o 391.8000 6.494000  391.8000 6.494000  391.8000 6.494000  0.000000       0.000000  
1 1 1 10 0  1  o 134.0000 2.258000  134.0000 2.258000  134.0000 2.258000  0.000000       0.000000  
1 1 1 10 0  2  o 184.6000 2.174000  184.6000 2.174000  184.6000 2.174000  0.000000       0.000000  
1 1 1 10 0  3  o 258.5000 3.032000  258.5000 3.032000  258.5000 3.032000  0.000000       0.000000  
1 1 1 10 0  4  o 73.13000 1.339000  73.13000 1.339000  73.13000 1.339000  0.000000       0.000000  
1 1 1 10 0  5  o 419.1000 4.908000  419.1000 4.908000  419.1000 4.908000  0.000000       0.000000  
1 1 1 10 0  6  o 68.18000 1.267000  68.18000 1.267000  68.18000 1.267000  0.000000       0.000000  
1 1 1 10 0  7  o 30.21000 0.8016000 30.21000 0.8016000 30.21000 0.8016000 0.000000       0.000000  
1 1 1 10 0  8  o 217.6000 2.559000  217.6000 2.559000  217.6000 2.559000  0.000000       0.000000  
1 1 1 10 0  9  o 34.63000 0.7466000 34.63000 0.7466000 34.63000 0.7466000 0.000000       0.000000  
1 1 1 10 0  10 o 100.6000 1.218000  100.6000 1.218000  100.6000 1.218000  0.000000       0.000000  
1 1 1 10 0  11 o 34.29000 0.8312000 34.29000 0.8312000 34.29000 0.8312000 0.000000       0.000000  
1 1 1 10 0  12 o 78.49000 0.9798000 78.49000 0.9798000 78.49000 0.9798000 0.000000       0.000000  
1 1 1 10 0  13 o 173.3000 2.043000  173.3000 2.043000  173.3000 2.043000  0.000000       0.000000  
1 1 1 10 0  14 o 292.9000 3.433000  292.9000 3.433000  292.9000 3.433000  0.000000       0.000000  
1 1 1 10 0  15 o 52.82000 0.8695000 52.82000 0.8695000 52.82000 0.8695000 0.000000       0.000000  
1 1 1 10 0  16 o 191.3000 2.254000  191.3000 2.254000  191.3000 2.254000  0.000000       0.000000  
1 1 1 10 0  17 o 73.32000 0.9246000 73.32000 0.9246000 73.32000 0.9246000 0.000000       0.000000  
1 1 1 10 0  18 o 110.7000 1.327000  110.7000 1.327000  110.7000 1.327000  0.000000       0.000000  
1 1 1 10 0  19 o 32.49000 0.7956000 32.49000 0.7956000 32.49000 0.7956000 0.000000       0.000000  
1 1 1 10 0  20 f 65.69000 0.9893000 65.69000 0.9893000 65.69000 0.9893000 0.000000       0.000000  
1 1 1 10 0  21 o 166.3000 1.962000  166.3000 1.962000  166.3000 1.962000  0.000000       0.000000  
1 1 1 10 0  22 o 116.6000 1.396000  116.6000 1.396000  116.6000 1.396000  0.000000       0.000000  
1 1 1 10 0  23 o 117.8000 1.410000  117.8000 1.410000  117.8000 1.410000  0.000000       0.000000  
1 1 1 10 0  24 o 63.55000 0.9664000 63.55000 0.9664000 63.55000 0.9664000 0.000000       0.000000  
1 1 1 10 0  25 o 45.74000 0.7308000 45.74000 0.7308000 45.74000 0.7308000 0.000000       0.000000  
1 1 1 10 0  26 o 70.14000 1.308000  70.14000 1.308000  70.14000 1.308000  0.000000       0.000000  
1 1 1 10 0  27 f 58.70000 0.9658000 58.70000 0.9658000 58.70000 0.9658000 0.000000       0.000000  
1 1 1 10 0  28 o 33.37000 1.618000  33.37000 1.618000  33.37000 1.618000  0.000000       0.000000  
1 1 1 10 0  29 o 110.2000 1.890000  110.2000 1.890000  110.2000 1.890000  0.000000       0.000000  
1 1 1 10 0  30 o 66.49000 1.219000  66.49000 1.219000  66.49000 1.219000  0.000000       0.000000  
1 1 1 10 0  31 o 58.96000 0.9629000 58.96000 0.9629000 58.96000 0.9629000 0.000000       0.000000  
1 1 1 10 0  32 o 56.01000 1.159000  56.01000 1.159000  56.01000 1.159000  0.000000       0.000000  
1 1 1 10 0  33 o 131.1000 2.229000  131.1000 2.229000  131.1000 2.229000  0.000000       0.000000  
1 1 1 10 0  34 o 99.76000 1.227000  99.76000 1.227000  99.76000 1.227000  0.000000       0.000000  
1 1 1 10 0  35 o 78.75000 1.002000  78.75000 1.002000  78.75000 1.002000  0.000000       0.000000  
1 1 1 10 0  36 o 35.47000 0.8956000 35.47000 0.8956000 35.47000 0.8956000 0.000000       0.000000  
1 1 1 10 0  37 o 13.55000 1.450000  13.55000 1.450000  13.55000 1.450000  0.000000       0.000000  
1 1 1 10 0  38 o 79.85000 1.006000  79.85000 1.006000  79.85000 1.006000  0.000000       0.000000  
1 1 1 10 0  39 o 42.22000 0.8592000 42.22000 0.8592000 42.22000 0.8592000 0.000000       0.000000  
1 1 1 10 0  40 o 5.148000 2.750000  5.148000 2.750000  5.148000 2.750000  0.000000       0.000000  
1 1 1 10 0  41 o 70.76000 0.9190000 70.76000 0.9190000 70.76000 0.9190000 0.000000       0.000000  
1 1 1 10 0  42 o 40.18000 0.7156000 40.18000 0.7156000 40.18000 0.7156000 0.000000       0.000000  
1 1 1 10 0  43 o 66.51000 0.8855000 66.51000 0.8855000 66.51000 0.8855000 0.000000       0.000000  
1 1 1 10 0  44 o 2.748000 1.904000  2.748000 1.904000  2.748000 1.904000  0.000000       0.000000  
1 1 1 10 0  45 o 27.36000 0.8326000 27.36000 0.8326000 27.36000 0.8326000 0.000000       0.000000  
1 1 1 10 0  46 o 57.52000 0.8279000 57.52000 0.8279000 57.52000 0.8279000 0.000000       0.000000  
1 1 1 10 0  47 o 7.458000 3.075000  7.458000 3.075000  7.458000 3.075000  0.000000       0.000000  
1 1 1 10 0  48 o 5.199000 2.834000  5.199000 2.834000  5.199000 2.834000  0.000000       0.000000  
1 1 1 10 0  49 o 7.146000 3.161000  7.146000 3.161000  7.146000 3.161000  0.000000       0.000000  
1 1 1 10 0  50 o 3.807000 2.596000  3.807000 2.596000  3.807000 2.596000  0.000000       0.000000  
1 1 1 10 0  51 o 7.898000 2.789000  7.898000 2.789000  7.898000 2.789000  0.000000       0.000000  
1 1 1 10 0  52 o 4.520000 2.652000  4.520000 2.652000  4.520000 2.652000  0.000000       0.000000  
1 1 1 10 0  53 o 22.96000 1.033000  22.96000 1.033000  22.96000 1.033000  0.000000       0.000000  
1 1 1 10 0  54 o 20.68000 1.111000  20.68000 1.111000  20.68000 1.111000  0.000000       0.000000  
1 1 1 10 0  55 o 2.985000 2.062000  2.985000 2.062000  2.985000 2.062000  0.000000       0.000000  
1 1 1 10 0  56 o 3.616000 2.373000  3.616000 2.373000  3.616000 2.373000  0.000000       0.000000  
1 1 1 10 0  57 o 20.05000 1.158000  20.05000 1.158000  20.05000 1.158000  0.000000       0.000000  
1 1 1 10 0  58 o 16.65000 1.386000  16.65000 1.386000  16.65000 1.386000  0.000000       0.000000  
1 1 1 10 0  59 o 21.23000 1.409000  21.23000 1.409000  21.23000 1.409000  0.000000       0.000000  
1 1 1 10 0  60 o 23.73000 1.396000  23.73000 1.396000  23.73000 1.396000  0.000000       0.000000  
1 1 1 10 1  0  o 276.9000 3.245000  276.9000 3.245000  276.9000 3.245000  0.000000       0.000000  
1 1 1 10 1  1  o 491.0000 4.067000  492.2000 5.765000  489.9000 5.738000  2.297000       8.134000  
1 1 1 10 1  2  f 229.0000 1.904000  228.3000 2.684000  229.6000 2.700000  -1.308000      3.807000  
1 1 1 10 1  3  o 376.4000 3.116000  376.4000 4.406000  376.5000 4.407000  -0.1000000     6.232000  
1 1 1 10 1  4  f 131.0000 1.191000  132.8000 1.584000  129.1000 1.778000  3.677000       2.381000  
1 1 1 10 1  5  f 51.13000 0.5458000 51.13000 0.7724000 51.13000 0.7714000 -0.6443000E-02 1.092000  
1 1 1 10 1  6  o 169.8000 1.416000  168.5000 1.989000  171.0000 2.017000  -2.434000      2.832000  
1 1 1 10 1  7  o 194.1000 1.615000  194.4000 2.287000  193.8000 2.281000  0.6356000      3.230000  
1 1 1 10 1  8  o 153.5000 1.285000  154.3000 1.825000  152.7000 1.808000  1.630000       2.569000  
1 1 1 10 1  9  o 320.9000 2.660000  320.9000 3.761000  321.0000 3.763000  -0.1047000     5.320000  
1 1 1 10 1  10 o 153.3000 1.282000  153.2000 1.811000  153.4000 1.815000  -0.1912000     2.564000  
1 1 1 10 1  11 o 147.6000 1.236000  148.2000 1.754000  147.1000 1.741000  1.055000       2.472000  
1 1 1 10 1  12 o 68.55000 0.6240000 68.33000 0.8807000 68.77000 0.8841000 -0.4363000     1.248000  
1 1 1 10 1  13 o 329.1000 2.727000  330.4000 3.871000  327.8000 3.842000  2.574000       5.454000  
1 1 1 10 1  14 o 247.8000 2.057000  246.9000 2.899000  248.7000 2.920000  -1.814000      4.114000  
1 1 1 10 1  15 o 17.93000 0.7366000 18.87000 0.9892000 16.99000 1.092000  1.878000       1.473000  
1 1 1 10 1  16 o 20.50000 0.7007000 20.96000 0.8908000 20.04000 1.082000  0.9190000      1.401000  
1 1 1 10 1  17 o 68.00000 0.7141000 67.65000 1.008000  68.36000 1.012000  -0.7049000     1.428000  
1 1 1 10 1  18 o 53.95000 0.6187000 52.61000 0.8655000 55.30000 0.8843000 -2.687000      1.237000  
1 1 1 10 1  19 o 97.90000 0.9097000 96.42000 1.172000  99.39000 1.391000  -2.972000      1.819000  
1 1 1 10 1  20 o 137.3000 1.195000  135.5000 1.440000  139.0000 1.906000  -3.474000      2.389000  
1 1 1 10 1  21 o 41.69000 0.5273000 42.66000 0.6783000 40.72000 0.8076000 1.943000       1.055000  
1 1 1 10 1  22 o 64.03000 0.6915000 62.94000 0.9638000 65.12000 0.9919000 -2.179000      1.383000  
1 1 1 10 1  23 f 56.62000 0.5495000 55.66000 0.7711000 57.59000 0.7830000 -1.936000      1.099000  
1 1 1 10 1  24 o 107.6000 0.9173000 108.4000 1.307000  106.9000 1.288000  1.552000       1.835000  
1 1 1 10 1  25 o 134.1000 1.130000  133.8000 1.594000  134.5000 1.602000  -0.7648000     2.260000  
1 1 1 10 1  26 o 60.79000 1.190000  60.79000 1.190000  ?        ?         ?              ?         
1 1 1 10 1  27 o 119.5000 1.095000  119.2000 1.652000  119.9000 1.438000  -0.6785000     2.190000  
1 1 1 10 1  28 o 88.40000 1.217000  89.55000 2.180000  87.25000 1.084000  2.303000       2.435000  
1 1 1 10 1  29 f 34.19000 0.8910000 ?        ?         34.19000 0.8910000 ?              ?         
1 1 1 10 1  30 o 119.6000 1.437000  120.1000 2.042000  119.1000 2.023000  0.9654000      2.874000  
1 1 1 10 1  31 o 109.9000 1.210000  110.1000 1.546000  109.7000 1.862000  0.4471000      2.420000  
1 1 1 10 1  32 o 109.6000 1.086000  108.8000 1.534000  110.3000 1.538000  -1.510000      2.173000  
1 1 1 10 1  33 o 69.75000 0.7626000 70.23000 1.075000  69.28000 1.082000  0.9577000      1.525000  
1 1 1 10 1  34 o 83.90000 0.9788000 84.08000 1.518000  83.73000 1.236000  0.3546000      1.958000  
1 1 1 10 1  35 o 120.0000 1.021000  120.1000 1.445000  119.8000 1.441000  0.3083000      2.041000  
1 1 1 10 1  36 o 84.16000 0.7446000 84.87000 1.061000  83.45000 1.045000  1.421000       1.489000  
1 1 1 10 1  37 o 89.86000 0.7857000 90.66000 1.120000  89.07000 1.103000  1.586000       1.571000  
1 1 1 10 1  38 o 46.65000 0.5663000 45.98000 0.7395000 47.33000 0.8578000 -1.351000      1.133000  
1 1 1 10 1  39 o 23.73000 0.5905000 23.34000 0.8565000 24.11000 0.8130000 -0.7745000     1.181000  
1 1 1 10 1  40 o 57.12000 0.5651000 57.21000 0.8024000 57.04000 0.7960000 0.1726000      1.130000  
1 1 1 10 1  41 o 20.95000 0.6562000 20.76000 0.9522000 21.13000 0.9030000 -0.3623000     1.312000  
1 1 1 10 1  42 o 34.02000 0.5671000 34.21000 0.8691000 33.84000 0.7289000 0.3636000      1.134000  
1 1 1 10 1  43 o 41.47000 0.5158000 41.30000 0.7345000 41.65000 0.7244000 -0.3487000     1.032000  
1 1 1 10 1  44 o 5.881000 1.571000  5.487000 2.208000  6.274000 2.237000  -0.7869000     3.143000  
1 1 1 10 1  45 o 18.06000 0.7849000 18.67000 1.087000  17.46000 1.133000  1.210000       1.570000  
1 1 1 10 1  46 o 22.80000 0.7208000 23.32000 1.088000  22.29000 0.9458000 1.032000       1.442000  
1 1 1 10 1  47 f 23.96000 0.7539000 23.80000 1.199000  24.12000 0.9138000 -0.3191000     1.508000  
1 1 1 10 1  48 o 17.82000 0.9453000 16.96000 1.238000  18.68000 1.429000  -1.725000      1.891000  
1 1 1 10 1  49 o 14.76000 1.261000  15.58000 1.616000  13.95000 1.935000  1.625000       2.521000  
1 1 1 10 1  50 o 23.96000 0.7370000 23.46000 1.147000  24.45000 0.9255000 -0.9894000     1.474000  
1 1 1 10 1  51 o 41.57000 0.6524000 42.22000 0.9122000 40.92000 0.9329000 1.299000       1.305000  
1 1 1 10 1  52 o 17.29000 0.8986000 16.94000 1.298000  17.65000 1.243000  -0.7010000     1.797000  
1 1 1 10 1  53 o 29.25000 0.6277000 29.40000 0.8814000 29.10000 0.8938000 0.3010000      1.255000  
1 1 1 10 1  54 o 23.19000 0.7110000 23.12000 0.9871000 23.27000 1.023000  -0.1464000     1.422000  
1 1 1 10 1  55 o 37.06000 0.5800000 36.77000 0.8182000 37.35000 0.8222000 -0.5785000     1.160000  
1 1 1 10 1  56 f 5.378000 1.611000  5.173000 2.243000  5.583000 2.314000  -0.4104000     3.223000  
1 1 1 10 1  57 o 22.34000 0.7422000 22.17000 1.051000  22.51000 1.048000  -0.3417000     1.484000  
1 1 1 10 1  58 o 6.786000 1.772000  6.060000 2.542000  7.512000 2.469000  -1.452000      3.544000  
1 1 1 10 1  59 o 28.17000 0.7819000 28.39000 1.240000  27.95000 0.9528000 0.4427000      1.564000  
1 1 1 10 1  60 o 17.25000 1.471000  17.35000 1.757000  17.14000 2.359000  0.2132000      2.941000  
1 1 1 10 1  61 o 15.72000 2.003000  15.34000 3.081000  16.10000 2.559000  -0.7653000     4.005000  
1 1 1 10 2  0  o 49.19000 0.9007000 49.19000 0.9007000 49.19000 0.9007000 0.000000       0.000000  
1 1 1 10 2  1  o 166.1000 1.387000  167.7000 1.979000  164.6000 1.943000  3.155000       2.773000  
1 1 1 10 2  2  o 128.5000 1.084000  127.2000 1.517000  129.8000 1.548000  -2.688000      2.168000  
1 1 1 10 2  3  o 384.2000 3.181000  385.6000 4.513000  382.9000 4.483000  2.645000       6.361000  
1 1 1 10 2  4  o 145.1000 1.219000  144.4000 1.716000  145.8000 1.732000  -1.407000      2.438000  
1 1 1 10 2  5  o 304.0000 2.519000  303.1000 3.551000  304.8000 3.573000  -1.696000      5.038000  
1 1 1 10 2  6  o 285.5000 2.366000  284.4000 3.333000  286.5000 3.358000  -2.200000      4.732000  
1 1 1 10 2  7  o 142.1000 1.191000  141.9000 1.683000  142.2000 1.687000  -0.3297000     2.383000  
1 1 1 10 2  8  f 192.3000 1.600000  192.1000 2.259000  192.5000 2.265000  -0.3690000     3.199000  
1 1 1 10 2  9  o 284.3000 2.357000  285.6000 3.347000  283.0000 3.319000  2.522000       4.713000  
1 1 1 10 2  10 f 187.7000 1.562000  188.1000 2.213000  187.4000 2.206000  0.6774000      3.124000  
1 1 1 10 2  11 o 187.6000 1.561000  187.5000 2.205000  187.7000 2.209000  -0.2375000     3.121000  
1 1 1 10 2  12 o 138.7000 1.163000  138.3000 1.639000  139.1000 1.649000  -0.7973000     2.325000  
1 1 1 10 2  13 o 137.4000 1.152000  136.3000 1.616000  138.5000 1.642000  -2.242000      2.304000  
1 1 1 10 2  14 o 179.6000 1.496000  179.5000 2.114000  179.7000 2.116000  -0.1776000     2.991000  
1 1 1 10 2  15 o 106.1000 0.9030000 106.3000 1.279000  105.9000 1.275000  0.3723000      1.806000  
1 1 1 10 2  16 o 239.2000 1.986000  238.2000 2.797000  240.2000 2.821000  -2.004000      3.973000  
1 1 1 10 2  17 o 118.3000 0.9997000 118.3000 1.413000  118.3000 1.414000  -0.6024000E-01 1.999000  
1 1 1 10 2  18 o 138.6000 1.163000  137.8000 1.636000  139.4000 1.653000  -1.608000      2.326000  
1 1 1 10 2  19 o 78.88000 0.7548000 78.29000 0.9803000 79.47000 1.148000  -1.177000      1.510000  
1 1 1 10 2  20 o 109.9000 0.9647000 109.6000 1.176000  110.1000 1.530000  -0.5262000     1.929000  
1 1 1 10 2  21 o 55.07000 0.5579000 54.97000 0.6734000 55.16000 0.8898000 -0.1884000     1.116000  
1 1 1 10 2  22 o 61.49000 0.6712000 61.18000 0.9442000 61.80000 0.9541000 -0.6197000     1.342000  
1 1 1 10 2  23 o 96.34000 0.8284000 96.56000 1.175000  96.12000 1.168000  0.4404000      1.657000  
1 1 1 10 2  24 o 38.64000 0.6326000 38.55000 0.7922000 38.74000 0.9864000 -0.1841000     1.265000  
1 1 1 10 2  25 o 72.55000 0.7095000 71.87000 1.065000  73.22000 0.9377000 -1.346000      1.419000  
1 1 1 10 2  26 o 90.85000 0.9562000 86.64000 1.513000  95.06000 1.169000  -8.411000      1.912000  
1 1 1 10 2  27 o 60.73000 0.7125000 59.95000 1.156000  61.50000 0.8329000 -1.549000      1.425000  
1 1 1 10 2  28 o 59.67000 0.8187000 ?        ?         59.67000 0.8187000 ?              ?         
1 1 1 10 2  29 o 69.65000 0.6414000 70.44000 0.9160000 68.85000 0.8982000 1.586000       1.283000  
1 1 1 10 2  30 o 97.81000 1.095000  96.87000 1.376000  98.76000 1.704000  -1.888000      2.190000  
1 1 1 10 2  31 o 71.11000 1.018000  75.80000 1.129000  66.43000 1.695000  9.365000       2.037000  
1 1 1 10 2  32 o 50.00000 0.6854000 49.10000 1.070000  50.91000 0.8572000 -1.809000      1.371000  
1 1 1 10 2  33 o 53.64000 0.6827000 54.32000 1.104000  52.97000 0.8034000 1.348000       1.365000  
1 1 1 10 2  34 o 88.93000 1.020000  86.88000 1.257000  90.98000 1.608000  -4.108000      2.041000  
1 1 1 10 2  35 o 79.07000 0.7691000 79.56000 1.011000  78.57000 1.159000  0.9879000      1.538000  
1 1 1 10 2  36 o 81.69000 0.7876000 80.51000 1.016000  82.88000 1.204000  -2.367000      1.575000  
1 1 1 10 2  37 o 54.15000 0.5478000 54.61000 0.7779000 53.69000 0.7716000 0.9150000      1.096000  
1 1 1 10 2  38 o 66.62000 0.6663000 66.08000 0.9997000 67.17000 0.8812000 -1.089000      1.333000  
1 1 1 10 2  39 o 35.63000 0.4937000 35.90000 0.7042000 35.37000 0.6922000 0.5249000      0.9874000 
1 1 1 10 2  40 o 34.66000 0.5077000 34.05000 0.7325000 35.26000 0.7033000 -1.202000      1.015000  
1 1 1 10 2  41 o 45.29000 0.5196000 45.62000 0.7459000 44.96000 0.7237000 0.6572000      1.039000  
1 1 1 10 2  42 o 39.95000 0.5114000 39.96000 0.7341000 39.94000 0.7121000 0.1929000E-01  1.023000  
1 1 1 10 2  43 o 14.47000 0.9198000 14.46000 1.338000  14.48000 1.262000  -0.2430000E-01 1.840000  
1 1 1 10 2  44 o 24.52000 0.6866000 24.36000 1.074000  24.68000 0.8561000 -0.3240000     1.373000  
1 1 1 10 2  45 o 24.82000 0.6866000 24.48000 1.077000  25.16000 0.8524000 -0.6806000     1.373000  
1 1 1 10 2  46 o 44.01000 0.6457000 44.07000 1.049000  43.95000 0.7538000 0.1115000      1.291000  
1 1 1 10 2  47 o 9.156000 1.539000  10.83000 2.002000  7.481000 2.337000  3.351000       3.077000  
1 1 1 10 2  48 o 59.77000 0.7105000 59.12000 1.013000  60.41000 0.9960000 -1.293000      1.421000  
1 1 1 10 2  49 o 11.01000 1.571000  11.05000 2.021000  10.97000 2.406000  0.7803000E-01  3.142000  
1 1 1 10 2  50 o 34.29000 0.5832000 33.68000 0.8019000 34.90000 0.8470000 -1.220000      1.166000  
1 1 1 10 2  51 o 31.38000 0.6397000 31.44000 0.9661000 31.33000 0.8388000 0.1153000      1.279000  
1 1 1 10 2  52 o 26.22000 0.7302000 26.92000 0.9417000 25.51000 1.116000  1.410000       1.460000  
1 1 1 10 2  53 o 25.89000 0.6775000 26.38000 0.9663000 25.41000 0.9500000 0.9732000      1.355000  
1 1 1 10 2  54 o 16.00000 0.9993000 16.36000 1.396000  15.65000 1.430000  0.7034000      1.999000  
1 1 1 10 2  55 o 5.037000 1.567000  4.830000 2.173000  5.244000 2.258000  -0.4132000     3.134000  
1 1 1 10 2  56 o 20.31000 0.8236000 20.68000 1.168000  19.95000 1.161000  0.7316000      1.647000  
1 1 1 10 2  57 o 19.08000 0.9709000 19.54000 1.506000  18.63000 1.226000  0.9066000      1.942000  
1 1 1 10 2  58 o 20.28000 0.9993000 20.55000 1.615000  20.00000 1.178000  0.5514000      1.999000  
1 1 1 10 2  59 o 15.37000 1.427000  16.27000 2.055000  14.48000 1.982000  1.790000       2.855000  
1 1 1 10 2  60 o 27.92000 1.220000  27.23000 2.018000  28.62000 1.373000  -1.388000      2.441000  
1 1 1 10 2  61 o 13.19000 2.305000  12.68000 3.554000  13.71000 2.936000  -1.030000      4.610000  
1 1 1 10 3  0  o 69.46000 1.284000  69.46000 1.284000  69.46000 1.284000  0.000000       0.000000  
1 1 1 10 3  1  o 297.1000 2.461000  297.4000 3.485000  296.7000 3.476000  0.7254000      4.923000  
1 1 1 10 3  2  o 264.3000 2.192000  262.6000 3.081000  266.1000 3.119000  -3.530000      4.385000  
1 1 1 10 3  3  o 168.6000 1.406000  169.6000 2.000000  167.5000 1.977000  2.081000       2.813000  
1 1 1 10 3  4  o 111.7000 0.9498000 111.3000 1.339000  112.1000 1.347000  -0.7464000     1.900000  
1 1 1 10 3  5  o 264.3000 2.191000  265.1000 3.108000  263.4000 3.089000  1.725000       4.382000  
1 1 1 10 3  6  o 157.4000 1.316000  156.2000 1.846000  158.7000 1.875000  -2.520000      2.631000  
1 1 1 10 3  7  o 141.2000 1.184000  140.6000 1.666000  141.9000 1.683000  -1.371000      2.368000  
1 1 1 10 3  8  o 135.7000 1.140000  137.5000 1.632000  133.9000 1.593000  3.557000       2.281000  
1 1 1 10 3  9  o 237.0000 1.967000  238.4000 2.798000  235.6000 2.765000  2.871000       3.934000  
1 1 1 10 3  10 o 39.03000 0.4996000 39.19000 0.7110000 38.86000 0.7021000 0.3277000      0.9992000 
1 1 1 10 3  11 o 169.0000 1.409000  169.3000 1.994000  168.8000 1.991000  0.4584000      2.818000  
1 1 1 10 3  12 o 130.5000 1.097000  129.9000 1.544000  131.0000 1.558000  -1.175000      2.193000  
1 1 1 10 3  13 o 64.19000 0.5947000 63.49000 0.8348000 64.89000 0.8472000 -1.402000      1.189000  
1 1 1 10 3  14 o 149.3000 1.250000  149.0000 1.764000  149.7000 1.771000  -0.6664000     2.500000  
1 1 1 10 3  15 o 35.11000 0.5687000 34.27000 0.8166000 35.95000 0.7916000 -1.685000      1.137000  
1 1 1 10 3  16 o 40.73000 0.4846000 40.19000 0.6873000 41.27000 0.6834000 -1.084000      0.9692000 
1 1 1 10 3  17 o 85.12000 0.7417000 84.65000 1.045000  85.59000 1.053000  -0.9422000     1.483000  
1 1 1 10 3  18 o 263.8000 2.190000  262.3000 3.080000  265.3000 3.115000  -3.042000      4.380000  
1 1 1 10 3  19 o 30.06000 0.5920000 30.65000 0.6859000 29.47000 0.9651000 1.187000       1.184000  
1 1 1 10 3  20 o 87.02000 0.8178000 87.57000 1.077000  86.47000 1.231000  1.103000       1.636000  
1 1 1 10 3  21 o 127.5000 1.109000  128.2000 1.364000  126.9000 1.750000  1.302000       2.219000  
1 1 1 10 3  22 o 46.00000 0.6125000 46.94000 0.7224000 45.05000 0.9893000 1.890000       1.225000  
1 1 1 10 3  23 o 54.67000 0.5788000 54.82000 0.8769000 54.53000 0.7556000 0.2896000      1.158000  
1 1 1 10 3  24 o 180.7000 1.507000  181.0000 2.135000  180.4000 2.128000  0.5569000      3.015000  
1 1 1 10 3  25 o 39.02000 0.5773000 37.33000 0.8939000 40.71000 0.7307000 -3.375000      1.155000  
1 1 1 10 3  26 o 163.4000 1.671000  161.8000 2.712000  165.0000 1.952000  -3.184000      3.341000  
1 1 1 10 3  27 o 41.33000 0.6215000 41.16000 1.015000  41.50000 0.7174000 -0.3451000     1.243000  
1 1 1 10 3  28 f 85.12000 0.7481000 84.44000 1.052000  85.80000 1.064000  -1.364000      1.496000  
1 1 1 10 3  29 o 65.60000 0.7122000 65.26000 1.015000  65.95000 0.9994000 -0.6882000     1.424000  
1 1 1 10 3  30 o 35.19000 0.6053000 34.26000 0.8936000 36.13000 0.8168000 -1.868000      1.211000  
1 1 1 10 3  31 o 52.62000 0.5923000 52.13000 0.7737000 53.11000 0.8969000 -0.9805000     1.185000  
1 1 1 10 3  32 f 83.20000 1.048000  83.20000 1.048000  ?        ?         ?              ?         
1 1 1 10 3  33 o 17.57000 0.9340000 16.96000 1.350000  18.19000 1.291000  -1.230000      1.868000  
1 1 1 10 3  34 o 52.15000 0.8028000 49.77000 1.130000  54.52000 1.140000  -4.751000      1.606000  
1 1 1 10 3  35 o 37.69000 0.8053000 38.10000 1.368000  37.28000 0.8495000 0.8223000      1.611000  
1 1 1 10 3  36 o 39.97000 0.6582000 39.00000 0.8131000 40.95000 1.035000  -1.956000      1.316000  
1 1 1 10 3  37 o 48.13000 0.6063000 47.49000 0.8399000 48.77000 0.8745000 -1.282000      1.213000  
1 1 1 10 3  38 o 25.26000 0.5563000 24.50000 0.8043000 26.02000 0.7688000 -1.526000      1.113000  
1 1 1 10 3  39 o 19.35000 0.6671000 19.08000 0.9696000 19.62000 0.9165000 -0.5394000     1.334000  
1 1 1 10 3  40 o 32.39000 0.5125000 32.61000 0.7327000 32.18000 0.7168000 0.4315000      1.025000  
1 1 1 10 3  41 o 69.67000 0.6420000 69.62000 0.9100000 69.72000 0.9059000 -0.1060000     1.284000  
1 1 1 10 3  42 o 33.76000 0.5142000 33.44000 0.7364000 34.09000 0.7178000 -0.6452000     1.028000  
1 1 1 10 3  43 o 46.05000 0.5233000 45.90000 0.7425000 46.19000 0.7375000 -0.2826000     1.047000  
1 1 1 10 3  44 o 9.075000 1.467000  7.916000 2.302000  10.24000 1.820000  -2.319000      2.934000  
1 1 1 10 3  45 o 12.83000 1.278000  13.65000 1.972000  12.00000 1.626000  1.653000       2.556000  
1 1 1 10 3  46 o 24.16000 0.7323000 23.31000 1.173000  25.02000 0.8765000 -1.711000      1.465000  
1 1 1 10 3  47 o 36.73000 0.6503000 36.40000 0.9497000 37.06000 0.8885000 -0.6581000     1.301000  
1 1 1 10 3  48 o 34.25000 0.6262000 34.38000 0.9750000 34.12000 0.7862000 0.2623000      1.252000  
1 1 1 10 3  49 o 27.03000 0.6245000 26.99000 0.8918000 27.08000 0.8744000 -0.8479000E-01 1.249000  
1 1 1 10 3  50 o 42.67000 0.6574000 42.95000 0.7916000 42.39000 1.050000  0.5619000      1.315000  
1 1 1 10 3  51 o 32.21000 0.6080000 31.93000 0.8519000 32.48000 0.8677000 -0.5556000     1.216000  
1 1 1 10 3  52 o 37.96000 0.6623000 38.09000 0.9225000 37.83000 0.9505000 0.2655000      1.325000  
1 1 1 10 3  53 o 24.38000 0.7715000 24.44000 1.011000  24.32000 1.165000  0.1206000      1.543000  
1 1 1 10 3  54 o 17.56000 0.9015000 16.86000 1.362000  18.27000 1.181000  -1.406000      1.803000  
1 1 1 10 3  55 o 12.89000 1.242000  14.04000 1.640000  11.73000 1.865000  2.310000       2.483000  
1 1 1 10 3  56 o 23.66000 0.7306000 23.76000 1.049000  23.56000 1.018000  0.2031000      1.461000  
1 1 1 10 3  57 o 14.78000 1.318000  14.87000 2.155000  14.69000 1.518000  0.1773000      2.636000  
1 1 1 10 3  58 o 29.62000 0.7584000 30.21000 1.235000  29.03000 0.8804000 1.183000       1.517000  
1 1 1 10 3  59 o 17.87000 1.710000  16.40000 3.133000  19.33000 1.373000  -2.926000      3.420000  
1 1 1 10 3  60 o 22.30000 1.338000  21.29000 2.356000  23.32000 1.268000  -2.030000      2.676000  
1 1 1 10 3  61 o 11.37000 2.430000  10.43000 3.678000  12.31000 3.177000  -1.879000      4.860000  
1 1 1 10 4  0  o 207.3000 2.438000  207.3000 2.438000  207.3000 2.438000  0.000000       0.000000  
1 1 1 10 4  1  f 159.6000 1.333000  159.6000 1.885000  159.6000 1.886000  -0.2760000E-01 2.666000  
1 1 1 10 4  2  o 259.7000 2.153000  258.9000 3.035000  260.6000 3.056000  -1.707000      4.307000  
1 1 1 10 4  3  o 291.2000 2.413000  292.3000 3.426000  290.1000 3.399000  2.223000       4.826000  
1 1 1 10 4  4  o 197.3000 1.641000  195.7000 2.302000  199.0000 2.340000  -3.264000      3.282000  
1 1 1 10 4  5  o 171.7000 1.432000  172.7000 2.037000  170.7000 2.013000  2.049000       2.863000  
1 1 1 10 4  6  o 57.22000 0.5628000 56.83000 0.7950000 57.62000 0.7967000 -0.7976000     1.126000  
1 1 1 10 4  7  o 298.6000 2.476000  299.9000 3.516000  297.3000 3.487000  2.632000       4.952000  
1 1 1 10 4  8  o 221.7000 1.841000  222.2000 2.608000  221.2000 2.599000  0.9964000      3.682000  
1 1 1 10 4  9  f 171.9000 1.433000  172.1000 2.028000  171.6000 2.024000  0.4936000      2.866000  
1 1 1 10 4  10 o 200.2000 1.665000  201.7000 2.370000  198.7000 2.338000  3.000000       3.329000  
1 1 1 10 4  11 o 259.6000 2.154000  262.7000 3.082000  256.5000 3.011000  6.143000       4.309000  
1 1 1 10 4  12 o 129.7000 1.091000  130.3000 1.549000  129.1000 1.536000  1.250000       2.181000  
1 1 1 10 4  13 f 139.4000 1.168000  139.4000 1.652000  139.4000 1.653000  -0.3854000E-01 2.337000  
1 1 1 10 4  14 o 128.9000 1.084000  128.6000 1.530000  129.2000 1.537000  -0.6227000     2.169000  
1 1 1 10 4  15 o 220.3000 1.830000  219.7000 2.581000  220.9000 2.595000  -1.218000      3.660000  
1 1 1 10 4  16 o 197.7000 1.645000  197.9000 2.330000  197.4000 2.323000  0.5462000      3.290000  
1 1 1 10 4  17 o 130.0000 1.094000  130.6000 1.554000  129.4000 1.540000  1.195000       2.188000  
1 1 1 10 4  18 f 160.8000 1.388000  160.5000 1.694000  161.0000 2.198000  -0.5861000     2.776000  
1 1 1 10 4  19 o 117.5000 1.178000  117.0000 1.250000  118.0000 1.996000  -0.9623000     2.355000  
1 1 1 10 4  20 o 77.48000 0.7093000 78.05000 0.8685000 76.90000 1.122000  1.152000       1.419000  
1 1 1 10 4  21 o 97.18000 0.8992000 97.18000 1.173000  97.17000 1.364000  0.3647000E-02  1.798000  
1 1 1 10 4  22 o 106.6000 0.9390000 106.5000 1.146000  106.8000 1.488000  -0.2467000     1.878000  
1 1 1 10 4  23 o 70.37000 0.6365000 70.94000 0.9055000 69.80000 0.8949000 1.135000       1.273000  
1 1 1 10 4  24 o 33.41000 0.5025000 33.02000 0.7284000 33.80000 0.6925000 -0.7748000     1.005000  
1 1 1 10 4  25 o 89.57000 1.111000  ?        ?         89.57000 1.111000  ?              ?         
1 1 1 10 4  26 o 52.98000 0.6676000 52.64000 1.089000  53.33000 0.7727000 -0.6917000     1.335000  
1 1 1 10 4  27 o 4.422000 1.396000  4.002000 1.879000  4.842000 2.066000  -0.8402000     2.792000  
1 1 1 10 4  28 o 104.8000 1.037000  104.2000 1.463000  105.3000 1.469000  -1.135000      2.073000  
1 1 1 10 4  29 o 9.936000 1.581000  10.51000 2.246000  9.362000 2.226000  1.148000       3.162000  
1 1 1 10 4  30 o 51.47000 0.5397000 50.50000 0.7662000 52.44000 0.7602000 -1.942000      1.079000  
1 1 1 10 4  31 o 32.05000 0.5379000 31.83000 0.7811000 32.27000 0.7397000 -0.4448000     1.076000  
1 1 1 10 4  32 o 175.9000 1.592000  175.7000 2.081000  176.0000 2.409000  -0.2820000     3.183000  
1 1 1 10 4  33 o 83.20000 1.065000  87.34000 1.588000  79.06000 1.420000  8.273000       2.130000  
1 1 1 10 4  34 o 96.83000 0.9040000 97.44000 1.197000  96.23000 1.355000  1.213000       1.808000  
1 1 1 10 4  35 o 17.86000 0.7900000 18.25000 1.196000  17.47000 1.033000  0.7802000      1.580000  
1 1 1 10 4  36 f 74.45000 0.7804000 73.18000 1.087000  75.73000 1.119000  -2.545000      1.561000  
1 1 1 10 4  37 o 88.44000 1.005000  88.81000 1.560000  88.07000 1.267000  0.7435000      2.010000  
1 1 1 10 4  38 o 37.48000 0.5340000 38.30000 0.7056000 36.66000 0.8018000 1.642000       1.068000  
1 1 1 10 4  39 o 67.30000 0.6256000 67.45000 0.8894000 67.14000 0.8801000 0.3116000      1.251000  
1 1 1 10 4  40 o 75.86000 0.6849000 76.14000 0.9738000 75.58000 0.9634000 0.5640000      1.370000  
1 1 1 10 4  41 o 8.958000 1.397000  10.08000 1.844000  7.841000 2.100000  2.235000       2.795000  
1 1 1 10 4  42 o 10.11000 1.289000  10.59000 1.765000  9.632000 1.878000  0.9546000      2.577000  
1 1 1 10 4  43 o 32.32000 0.5363000 32.35000 0.7639000 32.29000 0.7530000 0.5938000E-01  1.073000  
1 1 1 10 4  44 o 36.01000 0.6714000 35.49000 1.036000  36.53000 0.8538000 -1.046000      1.343000  
1 1 1 10 4  45 o 21.42000 0.7123000 21.43000 1.048000  21.41000 0.9651000 0.2031000E-01  1.425000  
1 1 1 10 4  46 o 56.05000 0.6727000 55.93000 0.9601000 56.16000 0.9424000 -0.2395000     1.345000  
1 1 1 10 4  47 o 25.27000 0.6978000 24.55000 1.080000  25.99000 0.8834000 -1.440000      1.396000  
1 1 1 10 4  48 f 32.13000 0.5689000 31.97000 0.8176000 32.29000 0.7913000 -0.3145000     1.138000  
1 1 1 10 4  49 o 19.82000 0.7701000 19.41000 1.142000  20.24000 1.033000  -0.8349000     1.540000  
1 1 1 10 4  50 o 22.52000 0.8001000 23.29000 1.003000  21.74000 1.247000  1.550000       1.600000  
1 1 1 10 4  51 o 6.498000 1.759000  7.296000 2.479000  5.701000 2.496000  1.595000       3.518000  
1 1 1 10 4  52 o 18.59000 0.8847000 18.64000 1.240000  18.54000 1.262000  0.1015000      1.769000  
1 1 1 10 4  53 o 25.70000 0.7972000 26.00000 1.095000  25.39000 1.159000  0.6103000      1.594000  
1 1 1 10 4  54 o 23.60000 0.7936000 24.25000 1.006000  22.96000 1.227000  1.290000       1.587000  
1 1 1 10 4  55 o 12.54000 1.328000  11.65000 2.050000  13.42000 1.688000  -1.768000      2.655000  
1 1 1 10 4  56 o 11.71000 1.640000  13.01000 2.501000  10.42000 2.123000  2.594000       3.281000  
1 1 1 10 4  57 o 9.718000 1.839000  9.417000 2.963000  10.02000 2.178000  -0.6015000     3.678000  
1 1 1 10 4  58 o 12.90000 2.062000  12.21000 3.625000  13.58000 1.967000  -1.364000      4.124000  
1 1 1 10 4  59 o 14.03000 2.008000  13.42000 3.533000  14.65000 1.909000  -1.231000      4.016000  
1 1 1 10 4  60 o 7.321000 2.187000  8.438000 3.533000  6.203000 2.580000  2.236000       4.375000  
1 1 1 10 4  61 o 11.14000 2.292000  10.39000 3.738000  11.88000 2.655000  -1.481000      4.584000  
1 1 1 10 5  0  o 543.0000 6.361000  543.0000 6.361000  543.0000 6.361000  0.000000       0.000000  
1 1 1 10 5  1  o 113.5000 1.363000  115.8000 1.965000  111.1000 1.889000  4.662000       2.726000  
1 1 1 10 5  2  o 247.1000 2.049000  247.0000 2.897000  247.2000 2.899000  -0.1606000     4.099000  
1 1 1 10 5  3  o 259.3000 2.151000  260.8000 3.059000  257.9000 3.024000  2.906000       4.301000  
1 1 1 10 5  4  o 65.34000 0.7834000 65.70000 1.005000  64.98000 1.202000  0.7179000      1.567000  
1 1 1 10 5  5  o 208.0000 1.729000  208.2000 2.446000  207.9000 2.445000  0.2854000      3.459000  
1 1 1 10 5  6  o 251.2000 2.083000  251.5000 2.950000  250.9000 2.943000  0.5923000      4.167000  
1 1 1 10 5  7  o 103.9000 0.8870000 103.0000 1.245000  104.7000 1.264000  -1.705000      1.774000  
1 1 1 10 5  8  f 35.30000 0.5081000 35.77000 0.7142000 34.83000 0.7228000 0.9402000      1.016000  
1 1 1 10 5  9  o 68.08000 0.6208000 68.66000 0.8805000 67.51000 0.8754000 1.149000       1.242000  
1 1 1 10 5  10 o 116.2000 0.9837000 117.4000 1.404000  115.0000 1.378000  2.307000       1.967000  
1 1 1 10 5  11 o 143.8000 1.205000  145.0000 1.717000  142.6000 1.691000  2.404000       2.410000  
1 1 1 10 5  12 o 119.0000 1.005000  119.7000 1.430000  118.2000 1.412000  1.556000       2.010000  
1 1 1 10 5  13 o 180.4000 1.502000  181.8000 2.141000  179.0000 2.108000  2.800000       3.005000  
1 1 1 10 5  14 o 207.4000 1.724000  208.5000 2.451000  206.3000 2.425000  2.226000       3.449000  
1 1 1 10 5  15 o 152.8000 1.277000  152.3000 1.801000  153.4000 1.813000  -1.054000      2.555000  
1 1 1 10 5  16 o 73.84000 0.6574000 73.39000 0.9262000 74.30000 0.9331000 -0.9046000     1.315000  
1 1 1 10 5  17 o 89.85000 0.9180000 89.65000 0.9781000 90.06000 1.554000  -0.4070000     1.836000  
1 1 1 10 5  18 o 52.05000 0.5572000 53.25000 0.7291000 50.85000 0.8426000 2.396000       1.114000  
1 1 1 10 5  19 o 95.25000 0.8834000 94.04000 1.138000  96.45000 1.352000  -2.410000      1.767000  
1 1 1 10 5  20 o 145.2000 1.257000  145.7000 1.542000  144.7000 1.985000  0.9619000      2.513000  
1 1 1 10 5  21 o 97.48000 0.8653000 96.64000 1.046000  98.31000 1.378000  -1.673000      1.731000  
1 1 1 10 5  22 o 124.7000 1.089000  123.9000 1.321000  125.5000 1.731000  -1.568000      2.177000  
1 1 1 10 5  23 o 91.89000 0.8205000 92.67000 1.012000  91.12000 1.291000  1.548000       1.641000  
1 1 1 10 5  24 o 196.3000 2.000000  194.9000 3.252000  197.6000 2.329000  -2.739000      3.999000  
1 1 1 10 5  25 o 88.44000 0.9972000 87.62000 1.539000  89.26000 1.268000  -1.641000      1.994000  
1 1 1 10 5  26 f 35.51000 0.5167000 34.52000 0.7418000 36.50000 0.7193000 -1.976000      1.033000  
1 1 1 10 5  27 o 139.1000 1.351000  137.3000 1.889000  140.8000 1.931000  -3.453000      2.702000  
1 1 1 10 5  28 o 17.59000 0.9257000 17.36000 1.402000  17.81000 1.209000  -0.4559000     1.851000  
1 1 1 10 5  29 o 84.44000 0.7431000 82.93000 1.037000  85.95000 1.065000  -3.021000      1.486000  
1 1 1 10 5  30 o 36.83000 0.5667000 35.83000 0.7472000 37.82000 0.8522000 -1.993000      1.133000  
1 1 1 10 5  31 o 38.96000 0.5791000 38.84000 0.8432000 39.08000 0.7939000 -0.2361000     1.158000  
1 1 1 10 5  32 o 56.19000 0.5786000 55.27000 0.8249000 57.12000 0.8116000 -1.847000      1.157000  
1 1 1 10 5  33 o 76.34000 0.7574000 76.18000 0.9915000 76.49000 1.145000  -0.3048000     1.515000  
1 1 1 10 5  34 o 82.62000 0.8975000 82.06000 1.038000  83.18000 1.465000  -1.124000      1.795000  
1 1 1 10 5  35 f 119.1000 1.093000  119.6000 1.439000  118.6000 1.645000  1.043000       2.186000  
1 1 1 10 5  36 o 90.74000 0.8535000 91.22000 1.295000  90.26000 1.112000  0.9543000      1.707000  
1 1 1 10 5  37 o 60.10000 0.6685000 60.11000 0.9396000 60.09000 0.9511000 0.1558000E-01  1.337000  
1 1 1 10 5  38 o 70.94000 0.7077000 70.02000 0.9199000 71.85000 1.076000  -1.825000      1.415000  
1 1 1 10 5  39 o 32.64000 0.6220000 33.78000 1.018000  31.51000 0.7153000 2.265000       1.244000  
1 1 1 10 5  40 o 49.30000 0.5687000 49.11000 0.7526000 49.50000 0.8527000 -0.3912000     1.137000  
1 1 1 10 5  41 o 32.99000 0.5138000 33.39000 0.7351000 32.60000 0.7181000 0.7958000      1.028000  
1 1 1 10 5  42 o 47.70000 0.5316000 47.03000 0.7532000 48.37000 0.7505000 -1.340000      1.063000  
1 1 1 10 5  43 o 50.24000 0.6669000 49.82000 1.086000  50.66000 0.7737000 -0.8384000     1.334000  
1 1 1 10 5  44 o 105.3000 0.9825000 104.8000 1.478000  105.9000 1.295000  -1.084000      1.965000  
1 1 1 10 5  45 o 51.15000 0.6454000 50.53000 0.9258000 51.77000 0.8994000 -1.235000      1.291000  
1 1 1 10 5  46 o 42.12000 0.6195000 42.19000 0.8914000 42.05000 0.8606000 0.1419000      1.239000  
1 1 1 10 5  47 o 18.99000 0.7784000 18.84000 1.112000  19.15000 1.089000  -0.3106000     1.557000  
1 1 1 10 5  48 o 18.97000 0.7769000 18.55000 1.135000  19.39000 1.061000  -0.8306000     1.554000  
1 1 1 10 5  49 o 11.55000 1.444000  10.81000 2.372000  12.29000 1.645000  -1.489000      2.887000  
1 1 1 10 5  50 o 38.52000 0.5534000 37.82000 0.7866000 39.21000 0.7787000 -1.384000      1.107000  
1 1 1 10 5  51 o 26.52000 0.7280000 26.52000 0.9060000 26.52000 1.140000  0.3136000E-02  1.456000  
1 1 1 10 5  52 o 15.27000 1.210000  13.73000 1.586000  16.81000 1.829000  -3.077000      2.421000  
1 1 1 10 5  53 o 21.82000 0.8143000 22.08000 1.129000  21.55000 1.174000  0.5333000      1.629000  
1 1 1 10 5  54 o 7.155000 1.730000  4.786000 2.216000  9.524000 2.657000  -4.738000      3.460000  
1 1 1 10 5  55 o 16.55000 1.226000  17.00000 1.747000  16.10000 1.720000  0.8999000      2.452000  
1 1 1 10 5  56 o 7.582000 1.891000  8.041000 2.901000  7.123000 2.425000  0.9181000      3.781000  
1 1 1 10 5  57 o 18.79000 1.577000  18.47000 2.833000  19.11000 1.384000  -0.6415000     3.153000  
1 1 1 10 5  58 o 20.63000 1.588000  18.48000 2.921000  22.78000 1.248000  -4.300000      3.176000  
1 1 1 10 5  59 f 14.07000 2.095000  13.19000 3.738000  14.95000 1.891000  -1.756000      4.189000  
1 1 1 10 5  60 o 20.63000 1.768000  21.71000 2.641000  19.56000 2.351000  2.146000       3.536000  
1 1 1 10 5  61 o 18.26000 2.853000  ?        ?         18.26000 2.853000  ?              ?         
1 1 1 10 5  62 o 13.07000 3.970000  ?        ?         13.07000 3.970000  ?              ?         
1 1 1 10 6  0  o 158.0000 1.867000  158.0000 1.867000  158.0000 1.867000  0.000000       0.000000  
1 1 1 10 6  1  o 161.3000 1.347000  161.1000 1.902000  161.4000 1.907000  -0.2877000     2.693000  
1 1 1 10 6  2  o 290.0000 2.404000  290.4000 3.406000  289.5000 3.393000  0.8968000      4.808000  
1 1 1 10 6  3  o 141.6000 1.187000  141.0000 1.673000  142.1000 1.684000  -1.088000      2.374000  
1 1 1 10 6  4  o 136.8000 1.148000  136.6000 1.621000  136.9000 1.625000  -0.2878000     2.296000  
1 1 1 10 6  5  o 79.24000 0.7001000 78.90000 0.9865000 79.57000 0.9936000 -0.6692000     1.400000  
1 1 1 10 6  6  o 83.43000 0.7307000 84.12000 1.040000  82.74000 1.027000  1.372000       1.461000  
1 1 1 10 6  7  o 303.7000 2.517000  301.9000 3.538000  305.6000 3.582000  -3.721000      5.035000  
1 1 1 10 6  8  o 239.3000 1.986000  239.8000 2.814000  238.8000 2.804000  1.056000       3.973000  
1 1 1 10 6  9  o 112.4000 0.9525000 113.2000 1.355000  111.6000 1.339000  1.578000       1.905000  
1 1 1 10 6  10 o 173.1000 1.442000  173.2000 2.041000  172.9000 2.038000  0.3172000      2.884000  
1 1 1 10 6  11 o 58.26000 0.5596000 58.79000 0.7960000 57.72000 0.7867000 1.073000       1.119000  
1 1 1 10 6  12 o 232.3000 1.929000  232.4000 2.729000  232.2000 2.726000  0.2313000      3.858000  
1 1 1 10 6  13 o 41.29000 0.4893000 41.63000 0.6985000 40.95000 0.6854000 0.6769000      0.9786000 
1 1 1 10 6  14 o 197.6000 1.644000  197.8000 2.327000  197.5000 2.324000  0.3150000      3.289000  
1 1 1 10 6  15 o 47.81000 0.5401000 47.73000 0.7193000 47.89000 0.8058000 -0.1609000     1.080000  
1 1 1 10 6  16 o 11.15000 1.062000  10.79000 1.378000  11.51000 1.617000  -0.7198000     2.125000  
1 1 1 10 6  17 o 92.93000 0.8251000 93.17000 1.013000  92.68000 1.303000  0.4956000      1.650000  
1 1 1 10 6  18 o 45.47000 0.5037000 45.30000 0.6139000 45.64000 0.7986000 -0.3370000     1.007000  
1 1 1 10 6  19 o 127.1000 1.107000  126.4000 1.345000  127.8000 1.759000  -1.378000      2.214000  
1 1 1 10 6  20 o 87.63000 0.7858000 87.40000 0.9567000 87.86000 1.247000  -0.4591000     1.572000  
1 1 1 10 6  21 o 62.10000 0.5999000 62.53000 0.7356000 61.67000 0.9479000 0.8627000      1.200000  
1 1 1 10 6  22 o 91.89000 0.8228000 91.15000 0.9954000 92.62000 1.310000  -1.475000      1.646000  
1 1 1 10 6  23 o 47.03000 0.6536000 50.59000 1.015000  43.47000 0.8242000 7.117000       1.307000  
1 1 1 10 6  24 o 126.9000 1.312000  126.3000 2.136000  127.6000 1.525000  -1.308000      2.625000  
1 1 1 10 6  25 f 7.972000 1.825000  7.987000 2.647000  7.957000 2.514000  0.2984000E-01  3.651000  
1 1 1 10 6  26 o 77.45000 0.8008000 77.91000 1.148000  76.98000 1.117000  0.9273000      1.602000  
1 1 1 10 6  27 o 28.37000 0.6436000 26.46000 0.9905000 30.29000 0.8221000 -3.834000      1.287000  
1 1 1 10 6  28 o 66.16000 0.6677000 65.83000 0.8694000 66.48000 1.014000  -0.6525000     1.335000  
1 1 1 10 6  29 o 58.13000 0.5695000 57.66000 0.8066000 58.60000 0.8043000 -0.9438000     1.139000  
1 1 1 10 6  30 o 92.62000 0.8069000 92.14000 1.138000  93.10000 1.145000  -0.9616000     1.614000  
1 1 1 10 6  31 o 135.9000 1.148000  134.2000 1.606000  137.6000 1.640000  -3.319000      2.295000  
1 1 1 10 6  32 o 75.33000 0.6914000 75.32000 0.9810000 75.35000 0.9746000 -0.2945000E-01 1.383000  
1 1 1 10 6  33 o 90.76000 0.7983000 89.34000 1.116000  92.18000 1.142000  -2.840000      1.597000  
1 1 1 10 6  34 o 73.85000 0.7294000 73.27000 0.9457000 74.44000 1.111000  -1.167000      1.459000  
1 1 1 10 6  35 o 59.62000 0.6993000 58.99000 0.8101000 60.25000 1.140000  -1.257000      1.399000  
1 1 1 10 6  36 o 50.43000 0.5571000 50.74000 0.7502000 50.12000 0.8237000 0.6206000      1.114000  
1 1 1 10 6  37 o 71.75000 0.7026000 71.92000 1.063000  71.58000 0.9186000 0.3395000      1.405000  
1 1 1 10 6  38 o 60.46000 0.6728000 60.62000 0.9431000 60.30000 0.9597000 0.3249000      1.346000  
1 1 1 10 6  39 o 55.85000 0.6072000 55.49000 0.7868000 56.20000 0.9250000 -0.7086000     1.214000  
1 1 1 10 6  40 o 4.756000 1.435000  4.404000 1.979000  5.108000 2.079000  -0.7035000     2.870000  
1 1 1 10 6  41 o 11.46000 1.361000  12.32000 2.130000  10.59000 1.696000  1.725000       2.723000  
1 1 1 10 6  42 o 18.92000 1.141000  ?        ?         18.92000 1.141000  ?              ?         
1 1 1 10 6  43 o 13.01000 1.107000  11.87000 1.756000  14.15000 1.347000  -2.278000      2.213000  
1 1 1 10 6  44 o 32.33000 0.6492000 32.00000 0.9661000 32.67000 0.8674000 -0.6727000     1.298000  
1 1 1 10 6  45 o 38.14000 0.6229000 37.90000 0.9068000 38.39000 0.8541000 -0.4936000     1.246000  
1 1 1 10 6  46 o 16.98000 0.8373000 16.58000 1.244000  17.37000 1.120000  -0.7872000     1.675000  
1 1 1 10 6  47 o 47.05000 0.5480000 47.08000 0.7756000 47.01000 0.7743000 0.6562000E-01  1.096000  
1 1 1 10 6  48 o 47.08000 0.5519000 46.45000 0.7806000 47.72000 0.7804000 -1.272000      1.104000  
1 1 1 10 6  49 o 9.088000 1.562000  7.888000 2.401000  10.29000 2.000000  -2.399000      3.125000  
1 1 1 10 6  50 o 17.34000 0.8664000 18.27000 1.186000  16.41000 1.263000  1.868000       1.733000  
1 1 1 10 6  51 o 29.83000 0.6776000 29.67000 1.055000  30.00000 0.8508000 -0.3319000     1.355000  
1 1 1 10 6  52 o 27.15000 0.7393000 27.60000 0.9170000 26.70000 1.160000  0.8966000      1.479000  
1 1 1 10 6  53 o 31.16000 0.6287000 30.74000 0.8736000 31.58000 0.9044000 -0.8434000     1.257000  
1 1 1 10 6  54 o 11.29000 1.663000  11.01000 2.601000  11.58000 2.074000  -0.5621000     3.326000  
1 1 1 10 6  55 f 4.849000 1.647000  5.686000 2.648000  4.011000 1.961000  1.674000       3.295000  
1 1 1 10 6  56 o 7.629000 2.143000  6.576000 3.039000  8.682000 3.022000  -2.106000      4.286000  
1 1 1 10 6  57 o 21.25000 1.531000  19.83000 2.817000  22.66000 1.199000  -2.834000      3.062000  
1 1 1 10 6  58 o 17.65000 1.801000  16.93000 3.267000  18.38000 1.518000  -1.448000      3.602000  
1 1 1 10 6  59 o 21.39000 1.784000  19.62000 3.016000  23.15000 1.905000  -3.522000      3.567000  
1 1 1 10 6  60 o 23.41000 2.196000  ?        ?         23.41000 2.196000  ?              ?         
1 1 1 10 6  61 o 17.31000 3.348000  ?        ?         17.31000 3.348000  ?              ?         
1 1 1 10 6  62 o 11.95000 4.043000  ?        ?         11.95000 4.043000  ?              ?         
1 1 1 10 7  0  o 12.91000 2.521000  12.91000 2.521000  12.91000 2.521000  0.000000       0.000000  
1 1 1 10 7  1  o 118.0000 0.9975000 117.6000 1.407000  118.3000 1.414000  -0.6566000     1.995000  
1 1 1 10 7  2  o 216.4000 1.798000  216.5000 2.545000  216.3000 2.541000  0.1944000      3.597000  
1 1 1 10 7  3  o 228.6000 1.897000  228.8000 2.686000  228.4000 2.681000  0.3868000      3.795000  
1 1 1 10 7  4  o 87.33000 0.9286000 85.87000 1.502000  88.79000 1.092000  -2.915000      1.857000  
1 1 1 10 7  5  f 108.2000 0.9207000 108.5000 1.305000  108.0000 1.299000  0.5653000      1.841000  
1 1 1 10 7  6  o 161.5000 1.348000  162.1000 1.913000  160.9000 1.900000  1.240000       2.696000  
1 1 1 10 7  7  o 109.0000 0.9254000 109.2000 1.310000  108.8000 1.308000  0.4091000      1.851000  
1 1 1 10 7  8  o 59.93000 0.6583000 58.29000 0.9132000 61.57000 0.9485000 -3.276000      1.317000  
1 1 1 10 7  9  o 168.6000 1.406000  168.7000 1.989000  168.5000 1.987000  0.2239000      2.812000  
1 1 1 10 7  10 o 56.02000 0.5427000 56.43000 0.7694000 55.61000 0.7656000 0.8263000      1.085000  
1 1 1 10 7  11 o 52.19000 0.5236000 52.97000 0.7472000 51.42000 0.7336000 1.554000       1.047000  
1 1 1 10 7  12 o 85.86000 0.8051000 86.09000 1.057000  85.64000 1.215000  0.4546000      1.610000  
1 1 1 10 7  13 o 158.6000 1.325000  159.3000 1.882000  157.8000 1.865000  1.503000       2.650000  
1 1 1 10 7  14 o 96.18000 0.8897000 96.60000 1.349000  95.77000 1.161000  0.8336000      1.779000  
1 1 1 10 7  15 o 83.82000 0.7538000 83.79000 0.9207000 83.85000 1.194000  -0.6160000E-01 1.508000  
1 1 1 10 7  16 o 98.95000 0.8717000 99.77000 1.076000  98.14000 1.372000  1.629000       1.743000  
1 1 1 10 7  17 o 85.66000 0.7693000 85.56000 0.9385000 85.76000 1.219000  -0.2032000     1.539000  
1 1 1 10 7  18 o 160.8000 1.391000  159.2000 1.681000  162.4000 2.216000  -3.202000      2.782000  
1 1 1 10 7  19 o 181.7000 1.562000  182.7000 1.924000  180.7000 2.461000  2.005000       3.124000  
1 1 1 10 7  20 o 88.05000 0.7875000 88.89000 0.9722000 87.21000 1.239000  1.685000       1.575000  
1 1 1 10 7  21 o 117.9000 1.033000  117.2000 1.254000  118.7000 1.641000  -1.444000      2.065000  
1 1 1 10 7  22 o 166.1000 1.603000  165.2000 2.253000  167.1000 2.282000  -1.925000      3.207000  
1 1 1 10 7  23 o 69.74000 0.7425000 68.03000 1.024000  71.44000 1.075000  -3.412000      1.485000  
1 1 1 10 7  24 o 39.18000 0.5909000 38.95000 0.7812000 39.40000 0.8869000 -0.4503000     1.182000  
1 1 1 10 7  25 o 114.2000 1.121000  113.8000 1.586000  114.6000 1.585000  -0.8139000     2.242000  
1 1 1 10 7  26 o 87.78000 0.9905000 87.57000 1.260000  87.98000 1.529000  -0.4057000     1.981000  
1 1 1 10 7  27 o 47.45000 0.5204000 46.82000 0.7443000 48.08000 0.7275000 -1.263000      1.041000  
1 1 1 10 7  28 o 125.4000 1.059000  124.9000 1.494000  125.9000 1.503000  -0.9647000     2.119000  
1 1 1 10 7  29 o 69.71000 0.6395000 69.67000 0.9063000 69.76000 0.9024000 -0.8692000E-01 1.279000  
1 1 1 10 7  30 o 36.25000 0.6342000 35.87000 0.9195000 36.63000 0.8736000 -0.7501000     1.268000  
1 1 1 10 7  31 o 76.56000 0.6951000 75.72000 0.9771000 77.39000 0.9888000 -1.667000      1.390000  
1 1 1 10 7  32 o 119.7000 1.021000  118.2000 1.428000  121.2000 1.460000  -2.947000      2.043000  
1 1 1 10 7  33 o 12.50000 1.081000  11.61000 1.683000  13.40000 1.357000  -1.790000      2.162000  
1 1 1 10 7  34 o 8.225000 1.449000  8.553000 2.003000  7.898000 2.093000  0.6545000      2.897000  
1 1 1 10 7  35 o 59.48000 0.6245000 59.61000 0.8127000 59.35000 0.9485000 0.2605000      1.249000  
1 1 1 10 7  36 o 58.11000 0.6838000 57.54000 0.7945000 58.69000 1.113000  -1.151000      1.368000  
1 1 1 10 7  37 o 110.2000 1.016000  109.9000 1.329000  110.6000 1.537000  -0.6957000     2.032000  
1 1 1 10 7  38 o 66.08000 0.6655000 65.93000 1.004000  66.23000 0.8735000 -0.3079000     1.331000  
1 1 1 10 7  39 o 51.52000 0.6198000 50.05000 0.8536000 52.99000 0.8987000 -2.931000      1.240000  
1 1 1 10 7  40 o 39.88000 0.6054000 39.84000 0.8685000 39.93000 0.8437000 -0.9445000E-01 1.211000  
1 1 1 10 7  41 o 49.45000 0.6458000 49.28000 1.053000  49.62000 0.7476000 -0.3462000     1.292000  
1 1 1 10 7  42 o 11.14000 1.870000  12.17000 3.279000  10.12000 1.799000  2.045000       3.740000  
1 1 1 10 7  43 o 10.84000 1.523000  11.81000 2.172000  9.860000 2.134000  1.951000       3.045000  
1 1 1 10 7  44 o 45.31000 0.6232000 44.69000 0.9066000 45.92000 0.8553000 -1.237000      1.246000  
1 1 1 10 7  45 o 18.86000 0.7584000 17.97000 1.145000  19.75000 0.9946000 -1.783000      1.517000  
1 1 1 10 7  46 o 18.44000 0.7878000 17.91000 1.162000  18.97000 1.064000  -1.056000      1.576000  
1 1 1 10 7  47 o 33.11000 0.5612000 33.65000 0.7934000 32.58000 0.7939000 1.073000       1.122000  
1 1 1 10 7  48 o 19.45000 0.7712000 19.69000 1.099000  19.22000 1.082000  0.4696000      1.542000  
1 1 1 10 7  49 o 16.40000 0.9202000 15.54000 1.385000  17.27000 1.212000  -1.729000      1.840000  
1 1 1 10 7  50 f 44.72000 0.5561000 45.22000 0.7921000 44.22000 0.7808000 1.003000       1.112000  
1 1 1 10 7  51 o 16.39000 0.9520000 15.68000 1.432000  17.10000 1.255000  -1.416000      1.904000  
1 1 1 10 7  52 f 24.64000 0.6843000 24.85000 0.9693000 24.43000 0.9662000 0.4118000      1.369000  
1 1 1 10 7  53 o 7.431000 1.873000  6.160000 2.578000  8.703000 2.719000  -2.544000      3.747000  
1 1 1 10 7  54 o 17.58000 1.116000  17.75000 1.780000  17.42000 1.345000  0.3260000      2.231000  
1 1 1 10 7  55 o 20.66000 1.137000  20.19000 1.975000  21.14000 1.127000  -0.9551000     2.274000  
1 1 1 10 7  56 o 6.286000 2.735000  ?        ?         6.286000 2.735000  ?              ?         
1 1 1 10 7  57 o 22.17000 1.522000  21.02000 2.629000  23.32000 1.534000  -2.303000      3.044000  
1 1 1 10 7  58 o 13.48000 2.363000  11.32000 3.898000  15.64000 2.671000  -4.319000      4.726000  
1 1 1 10 7  59 o 9.191000 3.505000  ?        ?         9.191000 3.505000  ?              ?         
1 1 1 10 7  60 o 23.34000 2.289000  ?        ?         23.34000 2.289000  ?              ?         
1 1 1 10 7  61 o 17.98000 3.151000  ?        ?         17.98000 3.151000  ?              ?         
1 1 1 10 8  0  o 138.3000 1.641000  138.3000 1.641000  138.3000 1.641000  0.000000       0.000000  
1 1 1 10 8  1  o 171.9000 1.433000  171.5000 2.022000  172.2000 2.030000  -0.6405000     2.866000  
1 1 1 10 8  2  o 174.8000 1.457000  175.0000 2.062000  174.6000 2.058000  0.4097000      2.914000  
1 1 1 10 8  3  o 155.5000 1.300000  157.0000 1.855000  154.1000 1.822000  2.880000       2.600000  
1 1 1 10 8  4  o 197.0000 1.639000  195.8000 2.303000  198.1000 2.332000  -2.331000      3.278000  
1 1 1 10 8  5  o 205.1000 1.705000  204.9000 2.408000  205.3000 2.413000  -0.3699000     3.409000  
1 1 1 10 8  6  o 44.37000 0.6495000 43.71000 1.004000  45.02000 0.8247000 -1.302000      1.299000  
1 1 1 10 8  7  o 142.6000 1.195000  143.3000 1.697000  141.9000 1.682000  1.407000       2.389000  
1 1 1 10 8  8  o 125.7000 1.058000  125.5000 1.494000  125.9000 1.499000  -0.4409000     2.116000  
1 1 1 10 8  9  o 120.3000 1.015000  120.2000 1.433000  120.3000 1.436000  -0.1201000     2.029000  
1 1 1 10 8  10 f 76.94000 0.7351000 76.37000 0.9553000 77.50000 1.117000  -1.130000      1.470000  
1 1 1 10 8  11 o 53.98000 0.5706000 54.06000 0.8609000 53.91000 0.7492000 0.1514000      1.141000  
1 1 1 10 8  12 o 27.38000 0.5460000 26.49000 0.8285000 28.28000 0.7114000 -1.790000      1.092000  
1 1 1 10 8  13 o 88.59000 0.7659000 88.00000 1.076000  89.18000 1.090000  -1.178000      1.532000  
1 1 1 10 8  14 o 98.87000 0.8745000 98.21000 1.061000  99.53000 1.391000  -1.317000      1.749000  
1 1 1 10 8  15 o 212.9000 1.826000  213.8000 2.246000  212.0000 2.880000  1.818000       3.652000  
1 1 1 10 8  16 o 122.9000 1.068000  124.1000 1.322000  121.6000 1.677000  2.494000       2.135000  
1 1 1 10 8  17 o 60.86000 0.5863000 61.62000 0.7224000 60.09000 0.9236000 1.527000       1.173000  
1 1 1 10 8  18 o 87.13000 0.7817000 86.18000 0.9437000 88.08000 1.247000  -1.894000      1.563000  
1 1 1 10 8  19 o 87.80000 0.7863000 87.85000 0.9611000 87.75000 1.245000  0.1031000      1.573000  
1 1 1 10 8  20 o 130.8000 1.139000  129.9000 1.381000  131.8000 1.813000  -1.985000      2.279000  
1 1 1 10 8  21 o 46.54000 0.5831000 45.91000 0.8201000 47.18000 0.8292000 -1.270000      1.166000  
1 1 1 10 8  22 f 98.94000 0.9842000 99.24000 1.394000  98.65000 1.389000  0.5886000      1.968000  
1 1 1 10 8  23 o 49.59000 0.6316000 47.87000 0.8788000 51.31000 0.9074000 -3.439000      1.263000  
1 1 1 10 8  24 o 50.81000 0.9021000 51.64000 0.9038000 49.98000 1.561000  1.655000       1.804000  
1 1 1 10 8  25 o 28.11000 0.6376000 27.63000 0.9756000 28.60000 0.8210000 -0.9662000     1.275000  
1 1 1 10 8  26 o 14.92000 0.8729000 14.65000 1.334000  15.20000 1.126000  -0.5541000     1.746000  
1 1 1 10 8  27 o 91.57000 0.7950000 91.11000 1.122000  92.02000 1.127000  -0.9125000     1.590000  
1 1 1 10 8  28 o 61.93000 0.5894000 61.77000 0.8352000 62.09000 0.8318000 -0.3136000     1.179000  
1 1 1 10 8  29 o 65.81000 0.6695000 65.66000 1.021000  65.96000 0.8667000 -0.2979000     1.339000  
1 1 1 10 8  30 o 46.38000 0.5237000 45.70000 0.7435000 47.06000 0.7377000 -1.363000      1.047000  
1 1 1 10 8  31 o 66.44000 0.6305000 67.09000 0.9007000 65.79000 0.8825000 1.298000       1.261000  
1 1 1 10 8  32 o 46.40000 0.5627000 47.16000 0.8500000 45.63000 0.7375000 1.525000       1.125000  
1 1 1 10 8  33 o 61.11000 0.5851000 61.21000 0.8314000 61.02000 0.8236000 0.1876000      1.170000  
1 1 1 10 8  34 o 53.61000 0.5398000 53.41000 0.7648000 53.80000 0.7619000 -0.3880000     1.080000  
1 1 1 10 8  35 o 61.44000 0.5822000 60.93000 0.8184000 61.94000 0.8283000 -1.008000      1.164000  
1 1 1 10 8  36 o 51.59000 0.5763000 52.15000 0.7500000 51.02000 0.8753000 1.129000       1.153000  
1 1 1 10 8  37 o 43.95000 0.6043000 43.61000 0.7141000 44.30000 0.9750000 -0.6860000     1.209000  
1 1 1 10 8  38 o 22.78000 0.6096000 23.17000 0.8536000 22.39000 0.8707000 0.7763000      1.219000  
1 1 1 10 8  39 f 18.59000 0.8323000 21.11000 1.030000  16.07000 1.307000  5.033000       1.665000  
1 1 1 10 8  40 o 23.93000 0.9104000 22.74000 1.551000  25.13000 0.9539000 -2.387000      1.821000  
1 1 1 10 8  41 o 10.39000 1.569000  9.241000 2.563000  11.54000 1.811000  -2.298000      3.138000  
1 1 1 10 8  42 o 44.38000 0.5210000 44.31000 0.7404000 44.45000 0.7333000 -0.1423000     1.042000  
1 1 1 10 8  43 o 19.02000 0.8592000 19.16000 1.281000  18.89000 1.146000  0.2735000      1.718000  
1 1 1 10 8  44 o 5.818000 1.681000  6.665000 2.622000  4.971000 2.105000  1.693000       3.362000  
1 1 1 10 8  45 o 52.34000 0.5613000 52.10000 0.8002000 52.58000 0.7872000 -0.4745000     1.123000  
1 1 1 10 8  46 o 20.57000 0.7882000 20.30000 1.074000  20.85000 1.154000  -0.5539000     1.576000  
1 1 1 10 8  47 f 6.295000 1.640000  5.767000 2.295000  6.823000 2.344000  -1.056000      3.281000  
1 1 1 10 8  48 o 9.772000 1.479000  9.356000 2.204000  10.19000 1.973000  -0.8329000     2.958000  
1 1 1 10 8  49 o 18.10000 0.8286000 18.36000 1.186000  17.84000 1.158000  0.5209000      1.657000  
1 1 1 10 8  50 o 12.21000 1.276000  10.94000 2.032000  13.48000 1.543000  -2.541000      2.551000  
1 1 1 10 8  51 o 29.54000 0.6091000 28.72000 0.8858000 30.35000 0.8362000 -1.621000      1.218000  
1 1 1 10 8  52 o 16.62000 0.9278000 16.33000 1.360000  16.91000 1.263000  -0.5759000     1.856000  
1 1 1 10 8  53 o 6.133000 1.767000  7.467000 2.823000  4.798000 2.127000  2.669000       3.534000  
1 1 1 10 8  54 o 21.89000 0.9871000 21.58000 1.470000  22.21000 1.317000  -0.6278000     1.974000  
1 1 1 10 8  55 o 23.48000 1.403000  22.37000 2.529000  24.58000 1.213000  -2.204000      2.805000  
1 1 1 10 8  56 o 7.411000 3.053000  ?        ?         7.411000 3.053000  ?              ?         
1 1 1 10 8  57 o 6.000000 2.778000  ?        ?         6.000000 2.778000  ?              ?         
1 1 1 10 8  58 o 19.66000 2.267000  ?        ?         19.66000 2.267000  ?              ?         
1 1 1 10 8  59 o 33.38000 1.724000  ?        ?         33.38000 1.724000  ?              ?         
1 1 1 10 8  60 o 7.079000 3.230000  ?        ?         7.079000 3.230000  ?              ?         
1 1 1 10 8  61 o 7.545000 3.395000  ?        ?         7.545000 3.395000  ?              ?         
1 1 1 10 9  0  o 18.99000 1.031000  18.99000 1.031000  18.99000 1.031000  0.000000       0.000000  
1 1 1 10 9  1  o 28.78000 0.7216000 29.91000 0.8565000 27.65000 1.161000  2.258000       1.443000  
1 1 1 10 9  2  o 171.6000 1.431000  171.1000 2.017000  172.1000 2.029000  -1.033000      2.862000  
1 1 1 10 9  3  o 80.07000 0.7648000 80.97000 1.164000  79.18000 0.9919000 1.787000       1.530000  
1 1 1 10 9  4  o 237.4000 1.971000  238.0000 2.794000  236.8000 2.780000  1.268000       3.942000  
1 1 1 10 9  5  o 45.16000 1.029000  ?        ?         45.16000 1.029000  ?              ?         
1 1 1 10 9  6  o 161.9000 1.351000  161.8000 1.910000  162.0000 1.912000  -0.1819000     2.702000  
1 1 1 10 9  7  o 127.3000 1.157000  126.8000 1.509000  127.7000 1.754000  -0.8435000     2.314000  
1 1 1 10 9  8  o 66.13000 0.6559000 68.16000 0.8769000 64.11000 0.9755000 4.054000       1.312000  
1 1 1 10 9  9  o 149.0000 1.346000  148.7000 2.031000  149.3000 1.767000  -0.5536000     2.692000  
1 1 1 10 9  10 o 170.7000 1.424000  170.4000 2.009000  171.1000 2.019000  -0.6566000     2.848000  
1 1 1 10 9  11 o 30.27000 0.5452000 31.07000 0.7068000 29.48000 0.8304000 1.588000       1.090000  
1 1 1 10 9  12 o 142.4000 1.194000  141.2000 1.673000  143.7000 1.703000  -2.461000      2.387000  
1 1 1 10 9  13 o 124.1000 1.078000  124.8000 1.327000  123.3000 1.698000  1.505000       2.155000  
1 1 1 10 9  14 o 70.54000 0.6529000 70.54000 0.7982000 70.55000 1.033000  -0.8087000E-02 1.306000  
1 1 1 10 9  15 o 60.47000 0.5858000 59.30000 0.7035000 61.63000 0.9369000 -2.329000      1.172000  
1 1 1 10 9  16 o 169.9000 1.462000  171.6000 1.809000  168.3000 2.296000  3.286000       2.923000  
1 1 1 10 9  17 o 107.0000 0.9374000 107.8000 1.158000  106.1000 1.474000  1.741000       1.875000  
1 1 1 10 9  18 o 83.70000 0.7543000 83.33000 0.9181000 84.06000 1.197000  -0.7291000     1.509000  
1 1 1 10 9  19 o 106.1000 0.9320000 106.7000 1.148000  105.5000 1.468000  1.250000       1.864000  
1 1 1 10 9  20 o 15.99000 1.294000  ?        ?         15.99000 1.294000  ?              ?         
1 1 1 10 9  21 o 36.63000 0.7091000 36.62000 1.139000  36.64000 0.8453000 -0.2669000E-01 1.418000  
1 1 1 10 9  22 o 174.0000 1.718000  175.4000 1.852000  172.6000 2.894000  2.811000       3.436000  
1 1 1 10 9  23 o 51.02000 0.6532000 51.02000 0.7674000 51.01000 1.057000  0.4208000E-02  1.306000  
1 1 1 10 9  24 o 43.34000 0.6509000 42.29000 0.8331000 44.38000 1.000000  -2.087000      1.302000  
1 1 1 10 9  25 o 42.78000 0.6034000 42.30000 0.8790000 43.26000 0.8268000 -0.9661000     1.207000  
1 1 1 10 9  26 o 39.06000 0.5030000 37.91000 0.7337000 40.21000 0.6883000 -2.293000      1.006000  
1 1 1 10 9  27 o 38.40000 0.5359000 38.33000 0.8224000 38.47000 0.6874000 -0.1377000     1.072000  
1 1 1 10 9  28 o 35.81000 0.5401000 35.48000 0.8198000 36.14000 0.7035000 -0.6630000     1.080000  
1 1 1 10 9  29 o 110.1000 0.9428000 109.1000 1.324000  111.1000 1.342000  -2.021000      1.886000  
1 1 1 10 9  30 o 98.57000 0.8565000 98.01000 1.206000  99.14000 1.216000  -1.132000      1.713000  
1 1 1 10 9  31 o 107.8000 0.9246000 108.2000 1.313000  107.3000 1.302000  0.8877000      1.849000  
1 1 1 10 9  32 o 102.2000 0.8794000 102.0000 1.241000  102.4000 1.246000  -0.4709000     1.759000  
1 1 1 10 9  33 o 97.72000 0.8418000 97.51000 1.188000  97.93000 1.193000  -0.4245000     1.684000  
1 1 1 10 9  34 o 25.41000 0.6066000 24.69000 0.9656000 26.13000 0.7346000 -1.439000      1.213000  
1 1 1 10 9  35 o 30.64000 0.4983000 30.36000 0.7188000 30.92000 0.6902000 -0.5566000     0.9965000 
1 1 1 10 9  36 o 29.75000 0.5607000 28.96000 0.7410000 30.54000 0.8416000 -1.575000      1.121000  
1 1 1 10 9  37 o 26.80000 0.5949000 26.40000 0.7756000 27.19000 0.9022000 -0.7924000     1.190000  
1 1 1 10 9  38 o 33.61000 0.5979000 33.34000 0.7239000 33.88000 0.9517000 -0.5418000     1.196000  
1 1 1 10 9  39 o 52.88000 0.6867000 52.95000 1.080000  52.82000 0.8486000 0.1251000      1.373000  
1 1 1 10 9  40 o 12.58000 1.433000  12.55000 2.529000  12.60000 1.348000  -0.5350000E-01 2.866000  
1 1 1 10 9  41 o 38.50000 0.5904000 38.59000 0.8210000 38.41000 0.8487000 0.1853000      1.181000  
1 1 1 10 9  42 o 21.52000 0.8702000 22.73000 1.084000  20.31000 1.362000  2.422000       1.740000  
1 1 1 10 9  43 o 27.35000 0.6431000 25.99000 1.038000  28.72000 0.7592000 -2.734000      1.286000  
1 1 1 10 9  44 o 45.48000 0.5320000 45.60000 0.7593000 45.35000 0.7453000 0.2476000      1.064000  
1 1 1 10 9  45 o 34.14000 0.5739000 34.50000 0.8609000 33.78000 0.7592000 0.7201000      1.148000  
1 1 1 10 9  46 o 13.84000 1.295000  13.93000 2.139000  13.76000 1.462000  0.1716000      2.591000  
1 1 1 10 9  47 o 16.55000 0.8896000 16.15000 1.334000  16.94000 1.177000  -0.7857000     1.779000  
1 1 1 10 9  48 o 17.51000 0.9037000 17.69000 1.232000  17.34000 1.322000  0.3488000      1.807000  
1 1 1 10 9  49 o 32.17000 0.5749000 32.50000 0.8238000 31.83000 0.8021000 0.6725000      1.150000  
1 1 1 10 9  50 o 13.50000 1.124000  13.63000 1.621000  13.37000 1.557000  0.2603000      2.248000  
1 1 1 10 9  51 o 24.75000 0.6815000 24.47000 0.9897000 25.03000 0.9372000 -0.5690000     1.363000  
1 1 1 10 9  52 o 20.95000 0.9301000 20.84000 1.521000  21.07000 1.071000  -0.2219000     1.860000  
1 1 1 10 9  53 o 6.105000 1.794000  6.886000 2.779000  5.324000 2.269000  1.562000       3.588000  
1 1 1 10 9  54 o 7.560000 2.121000  7.239000 3.288000  7.881000 2.682000  -0.6413000     4.243000  
1 1 1 10 9  55 o 14.31000 3.672000  14.31000 3.672000  ?        ?         ?              ?         
1 1 1 10 9  56 o 7.000000 3.031000  ?        ?         7.000000 3.031000  ?              ?         
1 1 1 10 9  57 o 14.95000 3.121000  ?        ?         14.95000 3.121000  ?              ?         
1 1 1 10 9  58 o 17.54000 2.680000  ?        ?         17.54000 2.680000  ?              ?         
1 1 1 10 9  59 o 5.548000 2.712000  ?        ?         5.548000 2.712000  ?              ?         
1 1 1 10 10 0  o 122.5000 1.462000  122.5000 1.462000  122.5000 1.462000  0.000000       0.000000  
1 1 1 10 10 1  o 69.39000 0.6315000 69.41000 0.8932000 69.38000 0.8928000 0.3326000E-01  1.263000  
1 1 1 10 10 2  o 79.38000 0.7011000 79.21000 0.9896000 79.55000 0.9936000 -0.3431000     1.402000  
1 1 1 10 10 3  o 138.9000 1.165000  138.8000 1.645000  139.1000 1.650000  -0.3822000     2.330000  
1 1 1 10 10 4  o 172.7000 1.440000  172.0000 2.028000  173.3000 2.044000  -1.286000      2.880000  
1 1 1 10 10 5  o 57.08000 0.6766000 57.40000 0.7808000 56.76000 1.105000  0.6426000      1.353000  
1 1 1 10 10 6  o 118.5000 1.082000  117.9000 1.630000  119.1000 1.423000  -1.169000      2.164000  
1 1 1 10 10 7  o 247.4000 2.219000  246.6000 3.347000  248.1000 2.914000  -1.492000      4.437000  
1 1 1 10 10 8  o 111.8000 1.022000  113.3000 1.357000  110.3000 1.529000  3.047000       2.044000  
1 1 1 10 10 9  o 142.6000 1.194000  142.8000 1.691000  142.3000 1.687000  0.5137000      2.389000  
1 1 1 10 10 10 o 192.1000 1.600000  191.5000 2.256000  192.7000 2.270000  -1.223000      3.200000  
1 1 1 10 10 11 o 35.00000 0.6327000 36.24000 0.8121000 33.76000 0.9704000 2.476000       1.265000  
1 1 1 10 10 12 o 102.2000 0.8988000 102.4000 1.102000  101.9000 1.420000  0.4516000      1.798000  
1 1 1 10 10 13 o 70.93000 0.6878000 71.74000 0.9103000 70.12000 1.031000  1.623000       1.376000  
1 1 1 10 10 14 o 63.68000 0.6364000 63.69000 0.8333000 63.67000 0.9620000 0.2108000E-01  1.273000  
1 1 1 10 10 15 o 162.1000 1.396000  163.3000 1.723000  161.0000 2.198000  2.341000       2.793000  
1 1 1 10 10 16 o 80.31000 0.7277000 80.02000 0.8863000 80.61000 1.154000  -0.5850000     1.455000  
1 1 1 10 10 17 o 34.76000 0.4965000 33.97000 0.6169000 35.55000 0.7782000 -1.583000      0.9931000 
1 1 1 10 10 18 o 82.81000 0.7833000 82.96000 1.028000  82.66000 1.182000  0.2977000      1.567000  
1 1 1 10 10 19 o 130.8000 1.425000  130.4000 1.790000  131.3000 2.218000  -0.8850000     2.850000  
1 1 1 10 10 20 o 167.2000 1.617000  169.5000 2.319000  164.8000 2.254000  4.705000       3.234000  
1 1 1 10 10 21 o 103.9000 0.9252000 103.2000 1.125000  104.6000 1.469000  -1.344000      1.850000  
1 1 1 10 10 22 o 81.81000 0.8832000 82.93000 1.041000  80.70000 1.427000  2.237000       1.766000  
1 1 1 10 10 23 o 107.5000 1.128000  106.7000 1.293000  108.3000 1.849000  -1.592000      2.256000  
1 1 1 10 10 24 o 89.41000 0.8038000 89.83000 0.9885000 88.99000 1.268000  0.8424000      1.608000  
1 1 1 10 10 25 o 94.01000 0.8804000 94.40000 1.158000  93.63000 1.326000  0.7758000      1.761000  
1 1 1 10 10 26 f 138.9000 1.169000  139.0000 1.654000  138.8000 1.651000  0.2412000      2.337000  
1 1 1 10 10 27 o 173.4000 1.451000  174.7000 2.065000  172.2000 2.039000  2.473000       2.902000  
1 1 1 10 10 28 o 45.38000 0.5301000 44.32000 0.7663000 46.45000 0.7327000 -2.123000      1.060000  
1 1 1 10 10 29 o 129.4000 1.097000  130.5000 1.565000  128.3000 1.537000  2.227000       2.193000  
1 1 1 10 10 31 o 60.60000 0.5850000 60.04000 0.8293000 61.16000 0.8252000 -1.115000      1.170000  
1 1 1 10 10 32 o 29.03000 0.5142000 28.44000 0.7528000 29.62000 0.7006000 -1.180000      1.028000  
1 1 1 10 10 33 o 36.27000 0.4840000 36.43000 0.6969000 36.12000 0.6718000 0.3072000      0.9680000 
1 1 1 10 10 34 o 61.17000 0.5800000 61.44000 0.8244000 60.90000 0.8160000 0.5421000      1.160000  
1 1 1 10 10 35 o 30.47000 0.5054000 29.82000 0.7330000 31.12000 0.6959000 -1.304000      1.011000  
1 1 1 10 10 36 o 43.48000 0.4976000 43.57000 0.7121000 43.39000 0.6952000 0.1783000      0.9952000 
1 1 1 10 10 37 o 15.78000 0.8730000 15.51000 1.162000  16.04000 1.303000  -0.5239000     1.746000  
1 1 1 10 10 38 o 48.57000 0.6813000 48.40000 1.046000  48.75000 0.8735000 -0.3507000     1.363000  
1 1 1 10 10 39 o 50.77000 0.7441000 50.34000 1.068000  51.21000 1.036000  -0.8696000     1.488000  
1 1 1 10 10 40 f 15.95000 0.8233000 15.81000 1.203000  16.09000 1.124000  -0.2856000     1.647000  
1 1 1 10 10 41 o 41.37000 0.6618000 41.38000 1.044000  41.35000 0.8138000 0.3107000E-01  1.324000  
1 1 1 10 10 42 o 31.53000 0.6078000 31.13000 0.8490000 31.94000 0.8700000 -0.8033000     1.216000  
1 1 1 10 10 43 o 38.99000 0.5643000 39.50000 0.7391000 38.48000 0.8529000 1.027000       1.129000  
1 1 1 10 10 44 o 25.82000 0.5879000 25.86000 0.8572000 25.78000 0.8050000 0.7915000E-01  1.176000  
1 1 1 10 10 45 o 20.53000 0.7202000 20.22000 1.054000  20.84000 0.9816000 -0.6175000     1.440000  
1 1 1 10 10 46 o 39.83000 0.5374000 39.25000 0.7679000 40.41000 0.7521000 -1.164000      1.075000  
1 1 1 10 10 47 o 30.80000 0.5687000 31.35000 0.8210000 30.24000 0.7871000 1.108000       1.137000  
1 1 1 10 10 48 o 26.20000 0.7533000 25.35000 1.263000  27.05000 0.8221000 -1.701000      1.507000  
1 1 1 10 10 49 o 43.88000 0.5562000 44.54000 0.7954000 43.23000 0.7776000 1.308000       1.112000  
1 1 1 10 10 50 f 30.14000 0.6056000 30.37000 0.8688000 29.90000 0.8438000 0.4689000      1.211000  
1 1 1 10 10 51 f 5.669000 1.737000  6.611000 2.756000  4.728000 2.114000  1.883000       3.474000  
1 1 1 10 10 52 o 14.54000 1.294000  15.94000 1.984000  13.14000 1.662000  2.800000       2.588000  
1 1 1 10 10 53 o 11.77000 2.531000  11.90000 4.076000  11.64000 3.001000  0.2621000      5.061000  
1 1 1 10 10 54 o 5.978000 2.707000  ?        ?         5.978000 2.707000  ?              ?         
1 1 1 10 10 55 o 14.13000 3.180000  ?        ?         14.13000 3.180000  ?              ?         
1 1 1 10 10 57 o 14.05000 3.204000  ?        ?         14.05000 3.204000  ?              ?         
1 1 1 10 10 58 o 7.786000 3.294000  ?        ?         7.786000 3.294000  ?              ?         
1 1 1 10 11 0  o 117.2000 1.401000  117.2000 1.401000  117.2000 1.401000  0.000000       0.000000  
1 1 1 10 11 1  o 176.1000 1.467000  174.7000 2.058000  177.4000 2.091000  -2.748000      2.934000  
1 1 1 10 11 2  o 147.9000 1.337000  148.0000 1.752000  147.8000 2.020000  0.2670000      2.674000  
1 1 1 10 11 3  o 116.7000 0.9882000 116.2000 1.392000  117.3000 1.403000  -1.155000      1.976000  
1 1 1 10 11 4  o 54.86000 0.6557000 55.19000 1.069000  54.53000 0.7600000 0.6587000      1.311000  
1 1 1 10 11 5  o 170.1000 1.418000  169.5000 1.999000  170.6000 2.011000  -1.104000      2.836000  
1 1 1 10 11 6  o 117.4000 0.9929000 117.4000 1.403000  117.5000 1.405000  -0.1307000     1.986000  
1 1 1 10 11 7  o 77.01000 0.6807000 77.55000 0.9676000 76.48000 0.9577000 1.074000       1.361000  
1 1 1 10 11 8  o 206.6000 1.719000  208.1000 2.447000  205.2000 2.414000  2.892000       3.438000  
1 1 1 10 11 9  o 78.26000 0.7446000 79.16000 0.9871000 77.37000 1.115000  1.793000       1.489000  
1 1 1 10 11 10 o 98.58000 0.9100000 100.0000 1.210000  97.12000 1.360000  2.909000       1.820000  
1 1 1 10 11 11 o 136.8000 1.183000  137.9000 1.463000  135.6000 1.859000  2.361000       2.366000  
1 1 1 10 11 12 o 113.8000 0.9971000 113.1000 1.210000  114.5000 1.585000  -1.474000      1.994000  
1 1 1 10 11 13 o 158.7000 1.365000  161.6000 1.709000  155.8000 2.129000  5.759000       2.730000  
1 1 1 10 11 14 o 78.58000 0.7149000 78.81000 0.8765000 78.36000 1.130000  0.4491000      1.430000  
1 1 1 10 11 15 o 79.10000 0.7510000 80.23000 0.9964000 77.96000 1.124000  2.272000       1.502000  
1 1 1 10 11 16 o 39.09000 0.5218000 39.21000 0.6828000 38.97000 0.7892000 0.2396000      1.044000  
1 1 1 10 11 17 o 118.1000 1.189000  116.8000 1.252000  119.3000 2.023000  -2.446000      2.379000  
1 1 1 10 11 18 o 140.4000 1.362000  139.8000 1.918000  141.0000 1.934000  -1.213000      2.724000  
1 1 1 10 11 19 o 134.9000 1.312000  136.4000 1.873000  133.3000 1.838000  3.044000       2.624000  
1 1 1 10 11 20 f 101.3000 0.8996000 101.8000 1.108000  100.8000 1.418000  1.000000       1.799000  
1 1 1 10 11 21 o 144.0000 1.482000  144.3000 1.716000  143.8000 2.417000  0.4824000      2.964000  
1 1 1 10 11 22 f 57.67000 0.6956000 56.98000 0.8125000 58.37000 1.129000  -1.384000      1.391000  
1 1 1 10 11 23 o 82.86000 0.7557000 82.47000 0.9205000 83.25000 1.199000  -0.7806000     1.511000  
1 1 1 10 11 24 o 37.48000 0.5784000 40.47000 0.8101000 34.48000 0.8259000 5.998000       1.157000  
1 1 1 10 11 25 o 23.56000 0.6833000 23.79000 0.9466000 23.33000 0.9856000 0.4534000      1.367000  
1 1 1 10 11 26 o 50.65000 0.6977000 55.29000 1.111000  46.01000 0.8444000 9.284000       1.395000  
1 1 1 10 11 27 o 67.35000 0.6304000 67.97000 0.9064000 66.73000 0.8763000 1.240000       1.261000  
1 1 1 10 11 28 o 104.9000 0.9044000 104.8000 1.281000  104.9000 1.277000  -0.7954000E-01 1.809000  
1 1 1 10 11 29 o 111.6000 0.9558000 112.0000 1.359000  111.2000 1.344000  0.8743000      1.912000  
1 1 1 10 11 30 o 62.51000 0.5967000 61.87000 0.8448000 63.15000 0.8430000 -1.279000      1.193000  
1 1 1 10 11 31 o 29.79000 0.5071000 30.34000 0.7467000 29.24000 0.6863000 1.106000       1.014000  
1 1 1 10 11 32 o 45.16000 0.5333000 45.87000 0.8115000 44.44000 0.6922000 1.423000       1.067000  
1 1 1 10 11 33 o 89.92000 0.7818000 89.96000 1.108000  89.87000 1.104000  0.9377000E-01  1.564000  
1 1 1 10 11 34 o 6.275000 1.519000  6.506000 2.223000  6.044000 2.072000  0.4616000      3.039000  
1 1 1 10 11 35 o 69.16000 0.6349000 68.81000 0.8973000 69.51000 0.8984000 -0.7017000     1.270000  
1 1 1 10 11 36 o 22.04000 0.5910000 22.22000 0.8743000 21.86000 0.7954000 0.3568000      1.182000  
1 1 1 10 11 37 o 40.74000 0.6068000 40.43000 1.002000  41.05000 0.6847000 -0.6239000     1.214000  
1 1 1 10 11 38 o 5.281000 1.611000  5.460000 2.384000  5.103000 2.167000  0.3573000      3.222000  
1 1 1 10 11 39 o 33.11000 0.5673000 33.19000 0.7381000 33.02000 0.8616000 0.1711000      1.135000  
1 1 1 10 11 40 o 28.75000 0.8016000 27.69000 0.9707000 29.81000 1.276000  -2.121000      1.603000  
1 1 1 10 11 41 o 51.17000 0.5702000 50.88000 0.7736000 51.47000 0.8381000 -0.5909000     1.140000  
1 1 1 10 11 42 o 35.07000 0.5680000 35.42000 0.8335000 34.72000 0.7718000 0.6942000      1.136000  
1 1 1 10 11 43 o 13.55000 1.140000  13.21000 1.654000  13.90000 1.570000  -0.6902000     2.280000  
1 1 1 10 11 44 o 45.92000 0.5874000 46.48000 0.7654000 45.37000 0.8912000 1.108000       1.175000  
1 1 1 10 11 45 o 21.22000 0.7724000 20.89000 1.038000  21.54000 1.144000  -0.6504000     1.545000  
1 1 1 10 11 46 o 56.39000 0.5871000 56.40000 0.8317000 56.38000 0.8287000 0.2509000E-01  1.174000  
1 1 1 10 11 47 o 9.300000 1.519000  8.185000 2.363000  10.41000 1.910000  -2.230000      3.039000  
1 1 1 10 11 48 o 5.794000 1.612000  5.439000 2.257000  6.149000 2.303000  -0.7107000     3.224000  
1 1 1 10 11 49 o 25.64000 0.6398000 25.99000 0.9253000 25.30000 0.8839000 0.6883000      1.280000  
1 1 1 10 11 50 o 8.578000 2.100000  8.433000 3.488000  8.723000 2.338000  -0.2905000     4.199000  
1 1 1 10 11 51 o 26.58000 0.8464000 26.98000 1.331000  26.17000 1.046000  0.8058000      1.693000  
1 1 1 10 11 52 o 15.67000 2.207000  15.37000 3.719000  15.97000 2.377000  -0.5989000     4.414000  
1 1 1 10 11 53 o 32.98000 1.502000  ?        ?         32.98000 1.502000  ?              ?         
1 1 1 10 11 54 o 27.85000 1.691000  ?        ?         27.85000 1.691000  ?              ?         
1 1 1 10 11 55 o 6.184000 2.857000  ?        ?         6.184000 2.857000  ?              ?         
1 1 1 10 11 56 o 35.61000 1.717000  ?        ?         35.61000 1.717000  ?              ?         
1 1 1 10 12 0  o 85.03000 1.212000  85.03000 1.212000  85.03000 1.212000  0.000000       0.000000  
1 1 1 10 12 1  o 164.8000 1.684000  163.6000 2.737000  166.0000 1.961000  -2.334000      3.367000  
1 1 1 10 12 2  o 130.9000 1.190000  131.7000 1.809000  130.0000 1.547000  1.727000       2.380000  
1 1 1 10 12 3  o 92.85000 0.7988000 92.08000 1.121000  93.61000 1.139000  -1.536000      1.598000  
1 1 1 10 12 4  o 100.1000 0.8547000 99.89000 1.207000  100.2000 1.211000  -0.3392000     1.709000  
1 1 1 10 12 5  o 59.18000 0.5610000 59.33000 0.7973000 59.03000 0.7895000 0.3019000      1.122000  
1 1 1 10 12 6  o 35.28000 0.5626000 36.62000 0.7990000 33.93000 0.7923000 2.696000       1.125000  
1 1 1 10 12 7  o 178.7000 1.489000  179.3000 2.112000  178.2000 2.100000  1.017000       2.979000  
1 1 1 10 12 8  o 108.1000 0.9203000 107.5000 1.295000  108.7000 1.308000  -1.178000      1.841000  
1 1 1 10 12 9  o 85.08000 0.7604000 87.20000 0.9552000 82.97000 1.183000  4.237000       1.521000  
1 1 1 10 12 10 o 46.37000 0.5410000 45.64000 0.7107000 47.09000 0.8157000 -1.448000      1.082000  
1 1 1 10 12 11 o 67.66000 0.6333000 69.16000 0.7911000 66.16000 0.9892000 3.007000       1.267000  
1 1 1 10 12 12 o 96.45000 0.8539000 97.12000 1.052000  95.78000 1.345000  1.336000       1.708000  
1 1 1 10 12 13 o 66.47000 0.6582000 67.78000 0.8735000 65.15000 0.9848000 2.625000       1.316000  
1 1 1 10 12 14 o 116.8000 1.170000  116.8000 1.249000  116.7000 1.980000  0.1359000      2.341000  
1 1 1 10 12 15 o 63.79000 0.7705000 64.17000 0.9780000 63.41000 1.191000  0.7578000      1.541000  
1 1 1 10 12 16 o 118.7000 1.085000  119.4000 1.425000  118.1000 1.635000  1.262000       2.169000  
1 1 1 10 12 17 o 107.6000 1.188000  107.0000 1.835000  108.1000 1.509000  -1.108000      2.376000  
1 1 1 10 12 18 o 114.3000 1.123000  114.0000 1.584000  114.5000 1.593000  -0.4523000     2.247000  
1 1 1 10 12 19 o 196.5000 1.686000  199.0000 2.097000  193.9000 2.642000  5.107000       3.373000  
1 1 1 10 12 20 o 115.6000 1.197000  117.2000 1.410000  114.0000 1.935000  3.227000       2.395000  
1 1 1 10 12 21 o 80.44000 0.8717000 80.85000 1.022000  80.03000 1.413000  0.8153000      1.743000  
1 1 1 10 12 22 o 27.00000 0.5778000 25.17000 0.7805000 28.84000 0.8523000 -3.679000      1.156000  
1 1 1 10 12 23 o 45.68000 0.5234000 47.18000 0.6591000 44.18000 0.8134000 2.996000       1.047000  
1 1 1 10 12 24 o 65.03000 0.6287000 63.99000 0.7611000 66.07000 1.001000  -2.080000      1.257000  
1 1 1 10 12 25 o 68.77000 0.6525000 69.01000 0.8042000 68.54000 1.028000  0.4756000      1.305000  
1 1 1 10 12 26 f 73.64000 0.6707000 74.26000 0.9638000 73.01000 0.9330000 1.249000       1.341000  
1 1 1 10 12 27 o 91.32000 0.8001000 90.57000 1.130000  92.08000 1.133000  -1.505000      1.600000  
1 1 1 10 12 28 o 18.45000 0.8054000 17.24000 1.280000  19.67000 0.9773000 -2.431000      1.611000  
1 1 1 10 12 29 o 51.80000 0.5355000 51.63000 0.7726000 51.98000 0.7418000 -0.3506000     1.071000  
1 1 1 10 12 30 o 28.85000 0.5059000 28.86000 0.7506000 28.85000 0.6785000 0.1176000E-01  1.012000  
1 1 1 10 12 31 o 24.32000 0.5333000 23.90000 0.7994000 24.74000 0.7062000 -0.8418000     1.067000  
1 1 1 10 12 32 f 8.923000 1.285000  9.978000 1.754000  7.868000 1.879000  2.110000       2.570000  
1 1 1 10 12 33 o 82.04000 0.7235000 82.04000 1.026000  82.03000 1.021000  0.1431000E-01  1.447000  
1 1 1 10 12 34 o 100.1000 0.8613000 99.58000 1.214000  100.6000 1.222000  -0.9974000     1.723000  
1 1 1 10 12 35 o 50.92000 0.5264000 50.30000 0.7511000 51.54000 0.7378000 -1.247000      1.053000  
1 1 1 10 12 36 o 12.78000 1.232000  11.62000 2.186000  13.94000 1.137000  -2.327000      2.464000  
1 1 1 10 12 37 o 55.92000 0.6822000 56.09000 1.121000  55.75000 0.7781000 0.3316000      1.364000  
1 1 1 10 12 38 o 67.99000 0.6305000 67.70000 0.8919000 68.27000 0.8915000 -0.5750000     1.261000  
1 1 1 10 12 39 o 22.55000 0.7439000 21.32000 1.174000  23.78000 0.9134000 -2.467000      1.488000  
1 1 1 10 12 40 o 18.56000 0.7942000 18.92000 1.036000  18.19000 1.204000  0.7278000      1.588000  
1 1 1 10 12 41 o 9.500000 1.503000  9.548000 1.975000  9.451000 2.266000  0.9669000E-01  3.006000  
1 1 1 10 12 42 o 9.880000 1.373000  10.39000 1.904000  9.367000 1.979000  1.026000       2.746000  
1 1 1 10 12 43 o 42.05000 0.5738000 42.25000 0.8366000 41.84000 0.7856000 0.4140000      1.148000  
1 1 1 10 12 44 f 23.55000 0.6774000 24.40000 0.9998000 22.69000 0.9143000 1.707000       1.355000  
1 1 1 10 12 45 o 28.00000 0.6456000 27.92000 0.8570000 28.08000 0.9657000 -0.1600000     1.291000  
1 1 1 10 12 46 o 19.80000 0.8206000 19.89000 1.102000  19.71000 1.216000  0.1819000      1.641000  
1 1 1 10 12 47 o 17.95000 0.8301000 18.28000 1.200000  17.61000 1.147000  0.6700000      1.660000  
1 1 1 10 12 48 o 13.72000 1.080000  14.45000 1.497000  13.00000 1.557000  1.456000       2.160000  
1 1 1 10 12 49 o 5.243000 1.635000  5.160000 2.391000  5.327000 2.232000  -0.1674000     3.271000  
1 1 1 10 12 50 o 23.50000 0.9761000 23.13000 1.494000  23.87000 1.256000  -0.7385000     1.952000  
1 1 1 10 12 51 o 29.84000 1.461000  ?        ?         29.84000 1.461000  ?              ?         
1 1 1 10 12 52 o 18.25000 2.189000  ?        ?         18.25000 2.189000  ?              ?         
1 1 1 10 12 53 o 7.011000 3.047000  ?        ?         7.011000 3.047000  ?              ?         
1 1 1 10 12 54 o 23.90000 1.913000  ?        ?         23.90000 1.913000  ?              ?         
1 1 1 10 12 55 o 10.50000 3.491000  ?        ?         10.50000 3.491000  ?              ?         
1 1 1 10 13 0  o 195.5000 2.301000  195.5000 2.301000  195.5000 2.301000  0.000000       0.000000  
1 1 1 10 13 1  o 164.5000 1.484000  165.0000 1.948000  164.1000 2.238000  0.9429000      2.967000  
1 1 1 10 13 2  o 188.4000 1.695000  188.8000 2.223000  188.0000 2.559000  0.7616000      3.389000  
1 1 1 10 13 3  o 59.32000 0.7366000 56.51000 0.9019000 62.12000 1.165000  -5.610000      1.473000  
1 1 1 10 13 4  o 89.27000 0.8342000 88.69000 1.255000  89.86000 1.100000  -1.166000      1.668000  
1 1 1 10 13 5  o 190.3000 1.585000  191.2000 2.251000  189.4000 2.231000  1.728000       3.169000  
1 1 1 10 13 6  o 61.01000 0.6218000 60.15000 0.9369000 61.87000 0.8177000 -1.721000      1.244000  
1 1 1 10 13 7  o 91.91000 0.8550000 92.57000 1.128000  91.24000 1.285000  1.328000       1.710000  
1 1 1 10 13 8  f 111.8000 0.9765000 112.9000 1.209000  110.8000 1.534000  2.131000       1.953000  
1 1 1 10 13 9  o 164.3000 1.414000  165.9000 1.751000  162.7000 2.220000  3.269000       2.828000  
1 1 1 10 13 10 o 101.4000 0.9375000 100.8000 1.220000  102.0000 1.424000  -1.139000      1.875000  
1 1 1 10 13 11 o 70.61000 0.6890000 70.82000 0.9028000 70.40000 1.041000  0.4161000      1.378000  
1 1 1 10 13 12 o 98.97000 1.002000  99.72000 1.081000  98.22000 1.687000  1.509000       2.004000  
1 1 1 10 13 13 o 69.96000 0.6566000 69.91000 0.8033000 70.01000 1.039000  -0.1016000     1.313000  
1 1 1 10 13 14 o 162.8000 1.405000  163.5000 1.728000  162.1000 2.216000  1.405000       2.810000  
1 1 1 10 13 15 o 89.09000 0.8437000 88.19000 1.092000  89.99000 1.286000  -1.799000      1.687000  
1 1 1 10 13 16 o 87.17000 0.8861000 87.34000 1.255000  87.00000 1.251000  0.3358000      1.772000  
1 1 1 10 13 17 o 149.1000 1.350000  150.1000 1.780000  148.1000 2.030000  2.015000       2.700000  
1 1 1 10 13 18 o 155.7000 1.341000  158.8000 1.682000  152.5000 2.089000  6.291000       2.682000  
1 1 1 10 13 19 o 133.9000 1.379000  134.8000 1.606000  133.1000 2.242000  1.685000       2.758000  
1 1 1 10 13 20 o 168.1000 1.721000  168.5000 1.993000  167.7000 2.806000  0.7613000      3.442000  
1 1 1 10 13 21 o 130.7000 1.136000  132.3000 1.411000  129.2000 1.779000  3.098000       2.271000  
1 1 1 10 13 22 o 115.4000 1.009000  116.8000 1.253000  114.0000 1.581000  2.768000       2.018000  
1 1 1 10 13 23 o 30.70000 0.5383000 30.44000 0.6901000 30.95000 0.8262000 -0.5015000     1.077000  
1 1 1 10 13 24 o 60.87000 0.6012000 61.05000 0.7457000 60.70000 0.9432000 0.3542000      1.202000  
1 1 1 10 13 25 o 57.66000 0.5859000 57.52000 0.7225000 57.80000 0.9225000 -0.2741000     1.172000  
1 1 1 10 13 26 o 23.26000 0.8658000 25.84000 1.294000  20.67000 1.151000  5.162000       1.732000  
1 1 1 10 13 27 o 55.02000 0.5978000 56.08000 0.9204000 53.97000 0.7630000 2.104000       1.196000  
1 1 1 10 13 28 o 25.67000 0.5455000 26.47000 0.8150000 24.86000 0.7253000 1.611000       1.091000  
1 1 1 10 13 29 o 64.77000 0.5995000 65.14000 0.8592000 64.40000 0.8362000 0.7349000      1.199000  
1 1 1 10 13 30 o 21.25000 0.5798000 20.94000 0.8799000 21.55000 0.7552000 -0.6112000     1.160000  
1 1 1 10 13 31 o 8.333000 1.334000  8.846000 1.937000  7.819000 1.836000  1.026000       2.669000  
1 1 1 10 13 32 o 43.50000 0.5208000 43.61000 0.7941000 43.39000 0.6741000 0.2193000      1.042000  
1 1 1 10 13 33 o 22.58000 0.5710000 22.78000 0.8571000 22.38000 0.7547000 0.4010000      1.142000  
1 1 1 10 13 34 o 27.19000 0.5243000 26.45000 0.7878000 27.93000 0.6920000 -1.478000      1.049000  
1 1 1 10 13 35 o 54.50000 0.6722000 53.96000 1.104000  55.03000 0.7676000 -1.071000      1.344000  
1 1 1 10 13 36 o 39.59000 0.6179000 40.28000 1.035000  38.89000 0.6756000 1.393000       1.236000  
1 1 1 10 13 37 o 36.78000 0.5515000 37.56000 0.8794000 36.00000 0.6658000 1.556000       1.103000  
1 1 1 10 13 38 o 33.34000 0.5909000 33.76000 0.8991000 32.91000 0.7669000 0.8503000      1.182000  
1 1 1 10 13 39 o 30.40000 0.5161000 29.87000 0.7673000 30.94000 0.6906000 -1.072000      1.032000  
1 1 1 10 13 40 o 15.45000 0.8198000 15.12000 1.246000  15.77000 1.066000  -0.6501000     1.640000  
1 1 1 10 13 41 o 29.85000 0.6000000 30.50000 0.7809000 29.20000 0.9111000 1.296000       1.200000  
1 1 1 10 13 42 o 16.47000 0.9345000 17.15000 1.160000  15.79000 1.465000  1.356000       1.869000  
1 1 1 10 13 43 f 15.63000 0.9213000 14.81000 1.384000  16.45000 1.216000  -1.643000      1.843000  
1 1 1 10 13 44 o 7.975000 1.688000  8.225000 2.469000  7.726000 2.302000  0.4986000      3.375000  
1 1 1 10 13 45 o 35.76000 0.5776000 35.80000 0.8731000 35.71000 0.7564000 0.8729000E-01  1.155000  
1 1 1 10 13 46 o 15.95000 0.9975000 15.92000 1.335000  15.98000 1.482000  -0.5809000E-01 1.995000  
1 1 1 10 13 47 o 12.38000 1.306000  12.71000 1.711000  12.05000 1.973000  0.6601000      2.611000  
1 1 1 10 13 48 o 32.59000 0.7575000 32.00000 1.177000  33.18000 0.9534000 -1.186000      1.515000  
1 1 1 10 13 49 o 26.26000 0.8709000 26.23000 1.316000  26.28000 1.140000  -0.5466000E-01 1.742000  
1 1 1 10 13 50 o 31.30000 1.394000  ?        ?         31.30000 1.394000  ?              ?         
1 1 1 10 13 51 o 9.199000 3.166000  ?        ?         9.199000 3.166000  ?              ?         
1 1 1 10 13 52 o 12.64000 2.996000  ?        ?         12.64000 2.996000  ?              ?         
1 1 1 10 13 53 o 9.749000 3.342000  ?        ?         9.749000 3.342000  ?              ?         
1 1 1 10 13 54 o 8.413000 3.299000  ?        ?         8.413000 3.299000  ?              ?         
1 1 1 10 14 0  o 11.78000 2.581000  11.78000 2.581000  11.78000 2.581000  0.000000       0.000000  
1 1 1 10 14 1  o 112.1000 0.9500000 112.3000 1.347000  111.8000 1.340000  0.5077000      1.900000  
1 1 1 10 14 2  o 44.25000 0.5394000 43.42000 0.8194000 45.09000 0.7017000 -1.667000      1.079000  
1 1 1 10 14 3  f 43.34000 0.5289000 42.93000 0.7983000 43.74000 0.6940000 -0.8062000     1.058000  
1 1 1 10 14 4  o 140.9000 1.275000  142.1000 1.684000  139.7000 1.915000  2.382000       2.550000  
1 1 1 10 14 5  o 104.3000 0.9598000 104.6000 1.262000  104.0000 1.447000  0.6238000      1.920000  
1 1 1 10 14 6  o 70.60000 0.6844000 71.12000 0.9015000 70.08000 1.030000  1.041000       1.369000  
1 1 1 10 14 7  o 39.32000 0.5553000 41.80000 0.7800000 36.83000 0.7905000 4.962000       1.111000  
1 1 1 10 14 8  o 126.6000 1.149000  129.3000 1.539000  123.9000 1.707000  5.374000       2.299000  
1 1 1 10 14 9  o 117.4000 1.213000  119.1000 1.426000  115.7000 1.962000  3.395000       2.426000  
1 1 1 10 14 10 o 63.60000 0.6983000 65.18000 0.7676000 62.01000 1.167000  3.177000       1.397000  
1 1 1 10 14 11 o 62.21000 0.6083000 62.47000 0.7495000 61.95000 0.9583000 0.5216000      1.217000  
1 1 1 10 14 12 o 53.09000 0.5696000 54.01000 0.7088000 52.18000 0.8918000 1.833000       1.139000  
1 1 1 10 14 13 o 135.6000 1.231000  139.7000 1.662000  131.6000 1.815000  8.115000       2.461000  
1 1 1 10 14 14 f 42.44000 0.6288000 41.24000 0.9038000 43.64000 0.8743000 -2.399000      1.258000  
1 1 1 10 14 15 o 47.36000 0.6941000 47.17000 1.098000  47.56000 0.8499000 -0.3974000     1.388000  
1 1 1 10 14 16 o 28.92000 0.5975000 29.25000 0.8008000 28.58000 0.8871000 0.6739000      1.195000  
1 1 1 10 14 17 o 89.49000 0.8418000 90.09000 1.111000  88.89000 1.265000  1.200000       1.684000  
1 1 1 10 14 18 o 155.5000 1.596000  155.6000 1.844000  155.4000 2.605000  0.1846000      3.192000  
1 1 1 10 14 19 o 60.39000 0.6742000 61.71000 0.7507000 59.08000 1.120000  2.627000       1.348000  
1 1 1 10 14 20 o 47.13000 0.5302000 46.56000 0.6613000 47.70000 0.8288000 -1.136000      1.060000  
1 1 1 10 14 21 o 57.52000 0.5801000 56.47000 0.7115000 58.58000 0.9164000 -2.110000      1.160000  
1 1 1 10 14 22 o 108.8000 0.9608000 107.6000 1.164000  109.9000 1.529000  -2.290000      1.922000  
1 1 1 10 14 23 o 22.83000 0.6743000 24.34000 0.8585000 21.32000 1.040000  3.024000       1.349000  
1 1 1 10 14 24 o 55.98000 0.5831000 55.06000 0.7139000 56.89000 0.9221000 -1.829000      1.166000  
1 1 1 10 14 25 o 63.30000 0.6256000 64.45000 0.7831000 62.16000 0.9757000 2.291000       1.251000  
1 1 1 10 14 26 o 3.356000 1.151000  3.397000 1.663000  3.314000 1.592000  0.8254000E-01  2.302000  
1 1 1 10 14 27 o 36.77000 0.4887000 37.18000 0.7322000 36.37000 0.6476000 0.8121000      0.9775000 
1 1 1 10 14 28 o 54.15000 0.5850000 55.13000 0.9133000 53.16000 0.7314000 1.965000       1.170000  
1 1 1 10 14 29 o 71.97000 0.6480000 72.27000 0.9262000 71.67000 0.9065000 0.6056000      1.296000  
1 1 1 10 14 30 o 12.46000 0.9218000 11.97000 1.459000  12.94000 1.127000  -0.9632000     1.844000  
1 1 1 10 14 31 o 94.45000 0.8156000 94.60000 1.159000  94.31000 1.148000  0.2933000      1.631000  
1 1 1 10 14 32 o 42.72000 0.4931000 42.18000 0.7211000 43.25000 0.6727000 -1.075000      0.9861000 
1 1 1 10 14 33 o 25.44000 0.5321000 25.65000 0.8018000 25.22000 0.6998000 0.4372000      1.064000  
1 1 1 10 14 34 o 21.16000 0.7506000 21.34000 1.275000  20.99000 0.7923000 0.3535000      1.501000  
1 1 1 10 14 35 o 58.20000 0.6986000 58.04000 1.153000  58.37000 0.7894000 -0.3296000     1.397000  
1 1 1 10 14 36 o 61.91000 0.5900000 61.52000 0.8417000 62.30000 0.8269000 -0.7834000     1.180000  
1 1 1 10 14 37 f 42.17000 0.5870000 42.15000 0.8784000 42.19000 0.7789000 -0.3467000E-01 1.174000  
1 1 1 10 14 38 f 15.75000 0.7876000 15.38000 1.222000  16.12000 0.9938000 -0.7379000     1.575000  
1 1 1 10 14 39 o 23.23000 0.5864000 23.63000 0.8716000 22.84000 0.7847000 0.7935000      1.173000  
1 1 1 10 14 40 o 22.35000 0.6181000 22.44000 0.9302000 22.26000 0.8144000 0.1736000      1.236000  
1 1 1 10 14 41 o 8.911000 1.444000  9.262000 2.092000  8.560000 1.992000  0.7024000      2.889000  
1 1 1 10 14 42 o 13.88000 1.124000  13.34000 1.553000  14.41000 1.625000  -1.070000      2.248000  
1 1 1 10 14 43 o 23.48000 0.7314000 23.17000 0.9712000 23.78000 1.094000  -0.6160000     1.463000  
1 1 1 10 14 44 o 19.14000 0.7704000 19.27000 1.121000  19.01000 1.057000  0.2594000      1.541000  
1 1 1 10 14 45 o 22.62000 0.7062000 22.67000 1.012000  22.58000 0.9855000 0.8756000E-01  1.412000  
1 1 1 10 14 46 o 6.387000 1.683000  7.469000 2.525000  5.306000 2.226000  2.163000       3.367000  
1 1 1 10 14 47 o 11.14000 1.773000  10.99000 2.745000  11.29000 2.245000  -0.2996000     3.546000  
1 1 1 10 14 48 o 17.67000 1.289000  17.85000 2.114000  17.49000 1.476000  0.3620000      2.578000  
1 1 1 10 14 49 o 6.869000 2.834000  ?        ?         6.869000 2.834000  ?              ?         
1 1 1 10 14 50 o 13.63000 2.649000  ?        ?         13.63000 2.649000  ?              ?         
1 1 1 10 14 51 o 15.42000 2.507000  ?        ?         15.42000 2.507000  ?              ?         
1 1 1 10 15 0  o 78.98000 0.9873000 78.98000 0.9873000 78.98000 0.9873000 0.000000       0.000000  
1 1 1 10 15 1  o 83.11000 0.7274000 83.96000 1.038000  82.25000 1.020000  1.711000       1.455000  
1 1 1 10 15 2  o 87.33000 0.7602000 88.12000 1.084000  86.53000 1.066000  1.587000       1.520000  
1 1 1 10 15 3  o 133.1000 1.207000  135.2000 1.609000  131.0000 1.801000  4.272000       2.415000  
1 1 1 10 15 4  o 118.7000 1.032000  120.7000 1.290000  116.7000 1.612000  3.983000       2.064000  
1 1 1 10 15 5  o 45.07000 0.6585000 42.36000 0.8079000 47.78000 1.040000  -5.422000      1.317000  
1 1 1 10 15 6  o 31.88000 0.6905000 30.63000 1.110000  33.13000 0.8221000 -2.494000      1.381000  
1 1 1 10 15 7  f 50.97000 0.6202000 51.65000 0.6756000 50.29000 1.040000  1.360000       1.240000  
1 1 1 10 15 8  f 58.01000 0.5937000 57.06000 0.7211000 58.97000 0.9432000 -1.911000      1.187000  
1 1 1 10 15 9  o 39.78000 0.7433000 42.01000 1.041000  37.56000 1.061000  4.454000       1.487000  
1 1 1 10 15 10 o 122.1000 1.066000  123.6000 1.324000  120.6000 1.670000  2.966000       2.132000  
1 1 1 10 15 11 o 62.50000 0.6228000 62.74000 0.7678000 62.26000 0.9808000 0.4829000      1.246000  
1 1 1 10 15 12 o 54.18000 0.5699000 54.64000 0.7074000 53.71000 0.8937000 0.9351000      1.140000  
1 1 1 10 15 13 o 70.04000 0.7396000 70.39000 1.053000  69.69000 1.039000  0.6997000      1.479000  
1 1 1 10 15 14 o 116.3000 1.139000  117.3000 1.623000  115.2000 1.598000  2.131000       2.278000  
1 1 1 10 15 15 o 59.71000 0.6224000 60.64000 0.8307000 58.78000 0.9270000 1.858000       1.245000  
1 1 1 10 15 16 o 57.71000 0.6516000 58.80000 0.9336000 56.62000 0.9093000 2.180000       1.303000  
1 1 1 10 15 17 f 126.0000 1.295000  128.5000 1.534000  123.6000 2.087000  4.850000       2.590000  
1 1 1 10 15 18 o 101.8000 1.030000  101.9000 1.105000  101.7000 1.738000  0.1579000      2.060000  
1 1 1 10 15 19 o 83.24000 0.7570000 82.69000 0.9227000 83.78000 1.200000  -1.099000      1.514000  
1 1 1 10 15 20 o 90.27000 0.8116000 89.74000 0.9895000 90.79000 1.287000  -1.048000      1.623000  
1 1 1 10 15 21 o 137.9000 1.199000  138.0000 1.471000  137.8000 1.895000  0.2887000      2.399000  
1 1 1 10 15 22 o 64.42000 0.6633000 63.07000 0.8687000 65.77000 1.003000  -2.696000      1.327000  
1 1 1 10 15 23 o 28.28000 0.6583000 28.28000 0.9247000 28.29000 0.9372000 -0.8888000E-03 1.317000  
1 1 1 10 15 24 o 35.09000 0.5459000 34.03000 0.7020000 36.14000 0.8362000 -2.109000      1.092000  
1 1 1 10 15 25 o 6.350000 1.562000  5.809000 2.146000  6.892000 2.270000  -1.084000      3.124000  
1 1 1 10 15 26 o 51.10000 0.5220000 50.77000 0.7551000 51.43000 0.7208000 -0.6629000     1.044000  
1 1 1 10 15 27 o 9.681000 1.214000  8.049000 2.095000  11.31000 1.226000  -3.264000      2.428000  
1 1 1 10 15 28 o 34.19000 0.4731000 34.13000 0.7104000 34.26000 0.6249000 -0.1309000     0.9461000 
1 1 1 10 15 29 o 54.29000 0.5345000 54.53000 0.7760000 54.05000 0.7351000 0.4821000      1.069000  
1 1 1 10 15 30 o 19.11000 0.6284000 18.54000 0.9881000 19.69000 0.7769000 -1.152000      1.257000  
1 1 1 10 15 31 o 16.31000 0.7269000 15.77000 1.156000  16.84000 0.8812000 -1.074000      1.454000  
1 1 1 10 15 32 o 23.59000 0.5546000 24.37000 0.8420000 22.80000 0.7220000 1.573000       1.109000  
1 1 1 10 15 33 o 44.80000 0.8039000 ?        ?         44.80000 0.8039000 ?              ?         
1 1 1 10 15 34 o 50.59000 0.6547000 50.90000 1.093000  50.28000 0.7215000 0.6133000      1.309000  
1 1 1 10 15 35 o 61.00000 0.5858000 60.43000 0.8395000 61.57000 0.8171000 -1.148000      1.172000  
1 1 1 10 15 36 o 6.643000 1.670000  7.108000 2.547000  6.179000 2.161000  0.9288000      3.340000  
1 1 1 10 15 37 o 23.61000 0.5836000 23.20000 0.8945000 24.02000 0.7497000 -0.8127000     1.167000  
1 1 1 10 15 38 o 32.96000 0.5073000 33.28000 0.7578000 32.64000 0.6747000 0.6384000      1.015000  
1 1 1 10 15 39 o 31.99000 0.5188000 32.85000 0.7695000 31.12000 0.6962000 1.722000       1.038000  
1 1 1 10 15 40 o 21.58000 0.6409000 21.70000 0.9573000 21.47000 0.8524000 0.2307000      1.282000  
1 1 1 10 15 41 o 29.31000 0.5614000 29.70000 0.8224000 28.91000 0.7645000 0.7942000      1.123000  
1 1 1 10 15 42 o 6.896000 1.659000  6.953000 2.414000  6.840000 2.277000  0.1132000      3.318000  
1 1 1 10 15 43 o 20.81000 0.8090000 21.03000 1.058000  20.58000 1.224000  0.4537000      1.618000  
1 1 1 10 15 44 o 9.701000 1.601000  9.848000 2.134000  9.553000 2.387000  0.2952000      3.202000  
1 1 1 10 15 45 o 17.15000 0.9595000 16.43000 1.346000  17.86000 1.368000  -1.428000      1.919000  
1 1 1 10 15 46 o 6.627000 1.777000  5.335000 2.446000  7.918000 2.577000  -2.583000      3.553000  
1 1 1 10 15 47 o 18.40000 1.538000  19.56000 1.978000  17.25000 2.355000  2.311000       3.076000  
1 1 1 10 16 0  o 200.4000 2.360000  200.4000 2.360000  200.4000 2.360000  0.000000       0.000000  
1 1 1 10 16 1  o 125.2000 1.059000  125.7000 1.503000  124.7000 1.493000  0.9774000      2.118000  
1 1 1 10 16 2  o 154.7000 1.400000  154.6000 1.833000  154.8000 2.118000  -0.1248000     2.801000  
1 1 1 10 16 3  o 71.51000 0.8391000 73.07000 1.072000  69.95000 1.291000  3.116000       1.678000  
1 1 1 10 16 4  o 62.24000 0.7607000 62.35000 0.9625000 62.13000 1.178000  0.2132000      1.521000  
1 1 1 10 16 5  o 64.74000 0.7021000 64.63000 0.9861000 64.85000 0.9998000 -0.2247000     1.404000  
1 1 1 10 16 6  o 84.69000 0.8047000 85.58000 1.063000  83.79000 1.208000  1.793000       1.609000  
1 1 1 10 16 7  o 192.6000 1.653000  195.4000 2.058000  189.9000 2.587000  5.505000       3.306000  
1 1 1 10 16 8  o 99.91000 0.8863000 101.1000 1.098000  98.76000 1.392000  2.294000       1.773000  
1 1 1 10 16 9  o 63.47000 0.6504000 63.90000 0.8607000 63.03000 0.9753000 0.8741000      1.301000  
1 1 1 10 16 10 o 47.51000 0.5588000 47.79000 0.7331000 47.23000 0.8436000 0.5671000      1.118000  
1 1 1 10 16 11 o 65.17000 0.6602000 65.35000 0.8726000 64.99000 0.9909000 0.3635000      1.320000  
1 1 1 10 16 12 o 132.9000 1.292000  133.3000 1.830000  132.5000 1.823000  0.7885000      2.583000  
1 1 1 10 16 13 o 61.71000 0.6782000 62.76000 0.9729000 60.67000 0.9452000 2.090000       1.356000  
1 1 1 10 16 14 o 44.77000 0.5848000 44.92000 0.8307000 44.63000 0.8234000 0.2857000      1.170000  
1 1 1 10 16 15 o 24.86000 0.6350000 24.25000 0.8831000 25.47000 0.9127000 -1.217000      1.270000  
1 1 1 10 16 16 o 34.72000 0.6098000 34.62000 0.7505000 34.82000 0.9613000 -0.2055000     1.220000  
1 1 1 10 16 17 o 51.99000 0.6292000 50.71000 0.6797000 53.27000 1.059000  -2.557000      1.258000  
1 1 1 10 16 18 o 120.0000 1.048000  122.0000 1.309000  118.0000 1.636000  3.969000       2.095000  
1 1 1 10 16 19 o 105.8000 0.9367000 105.6000 1.145000  106.0000 1.483000  -0.3690000     1.873000  
1 1 1 10 16 20 o 88.36000 0.7994000 88.82000 0.9867000 87.89000 1.258000  0.9290000      1.599000  
1 1 1 10 16 21 o 43.98000 0.5743000 43.20000 0.7578000 44.77000 0.8632000 -1.569000      1.149000  
1 1 1 10 16 22 o 24.98000 0.6496000 22.64000 0.9009000 27.32000 0.9361000 -4.675000      1.299000  
1 1 1 10 16 23 o 65.61000 0.6337000 64.91000 0.7764000 66.30000 1.002000  -1.388000      1.267000  
1 1 1 10 16 24 o 41.92000 0.5104000 42.61000 0.6483000 41.24000 0.7884000 1.372000       1.021000  
1 1 1 10 16 25 o 25.10000 0.5396000 26.12000 0.6900000 24.08000 0.8298000 2.035000       1.079000  
1 1 1 10 16 26 o 33.77000 0.4792000 33.53000 0.7252000 34.00000 0.6267000 -0.4792000     0.9585000 
1 1 1 10 16 27 f 48.07000 0.5042000 48.91000 0.7447000 47.23000 0.6798000 1.677000       1.008000  
1 1 1 10 16 28 o 16.18000 0.7230000 15.58000 1.167000  16.78000 0.8543000 -1.206000      1.446000  
1 1 1 10 16 29 o 57.34000 0.5527000 57.37000 0.7988000 57.30000 0.7641000 0.6848000E-01  1.105000  
1 1 1 10 16 30 o 38.54000 0.5113000 39.48000 0.7984000 37.61000 0.6390000 1.868000       1.023000  
1 1 1 10 16 31 o 74.25000 0.6662000 75.12000 0.9630000 73.38000 0.9209000 1.734000       1.332000  
1 1 1 10 16 32 o 51.96000 0.6529000 51.70000 1.087000  52.21000 0.7237000 -0.5151000     1.306000  
1 1 1 10 16 33 o 19.42000 0.8371000 18.56000 1.482000  20.28000 0.7790000 -1.724000      1.674000  
1 1 1 10 16 34 o 8.688000 1.524000  8.682000 2.510000  8.693000 1.729000  -0.1169000E-01 3.048000  
1 1 1 10 16 35 o 40.50000 0.5831000 39.86000 0.8896000 41.15000 0.7542000 -1.286000      1.166000  
1 1 1 10 16 36 o 25.61000 0.5503000 25.43000 0.8430000 25.79000 0.7076000 -0.3610000     1.101000  
1 1 1 10 16 37 o 28.06000 0.5326000 28.30000 0.8015000 27.82000 0.7016000 0.4834000      1.065000  
1 1 1 10 16 38 o 27.12000 0.5493000 27.59000 0.8328000 26.65000 0.7166000 0.9331000      1.099000  
1 1 1 10 16 39 f 14.19000 0.9259000 13.98000 1.440000  14.40000 1.164000  -0.4195000     1.852000  
1 1 1 10 16 40 o 10.66000 1.301000  11.10000 1.922000  10.22000 1.753000  0.8855000      2.601000  
1 1 1 10 16 41 o 8.316000 1.588000  8.919000 2.302000  7.712000 2.188000  1.207000       3.176000  
1 1 1 10 16 42 o 8.915000 1.509000  7.757000 2.412000  10.07000 1.816000  -2.316000      3.019000  
1 1 1 10 16 43 o 40.98000 0.5861000 41.00000 0.7864000 40.95000 0.8693000 0.4551000E-01  1.172000  
1 1 1 10 16 44 o 17.19000 1.324000  15.30000 1.468000  19.09000 2.203000  -3.785000      2.647000  
1 1 1 10 16 45 o 19.09000 1.431000  20.55000 1.547000  17.64000 2.407000  2.906000       2.861000  
1 1 1 10 16 46 o 6.745000 2.033000  5.322000 2.506000  8.169000 3.203000  -2.847000      4.067000  
1 1 1 10 17 0  o 13.20000 2.126000  13.20000 2.126000  13.20000 2.126000  0.000000       0.000000  
1 1 1 10 17 1  o 27.82000 0.6413000 27.33000 0.7571000 28.30000 1.035000  -0.9699000     1.283000  
1 1 1 10 17 2  o 71.48000 0.6676000 71.98000 0.8198000 70.97000 1.054000  1.017000       1.335000  
1 1 1 10 17 3  o 37.63000 0.5148000 38.29000 0.6295000 36.97000 0.8148000 1.323000       1.030000  
1 1 1 10 17 4  f 61.63000 0.5996000 62.86000 0.7470000 60.40000 0.9382000 2.464000       1.199000  
1 1 1 10 17 5  o 76.54000 0.7038000 76.65000 0.8617000 76.43000 1.113000  0.2217000      1.408000  
1 1 1 10 17 6  o 62.18000 0.6061000 62.57000 0.7464000 61.79000 0.9551000 0.7794000      1.212000  
1 1 1 10 17 7  o 42.97000 0.5487000 45.68000 0.7288000 40.26000 0.8205000 5.420000       1.097000  
1 1 1 10 17 8  o 146.5000 1.267000  147.8000 1.567000  145.1000 1.991000  2.627000       2.533000  
1 1 1 10 17 9  o 20.68000 0.8050000 21.41000 0.8478000 19.96000 1.369000  1.459000       1.610000  
1 1 1 10 17 10 o 65.09000 0.6538000 65.79000 0.8619000 64.39000 0.9834000 1.400000       1.308000  
1 1 1 10 17 11 f 109.0000 1.071000  110.9000 1.538000  107.1000 1.491000  3.751000       2.142000  
1 1 1 10 17 12 o 69.30000 0.7304000 69.86000 1.038000  68.74000 1.028000  1.118000       1.461000  
1 1 1 10 17 13 o 19.01000 0.7121000 19.29000 0.9030000 18.74000 1.101000  0.5477000      1.424000  
1 1 1 10 17 14 o 27.93000 0.7142000 28.63000 0.9602000 27.24000 1.058000  1.395000       1.428000  
1 1 1 10 17 15 o 15.49000 1.118000  14.62000 1.638000  16.36000 1.523000  -1.734000      2.237000  
1 1 1 10 17 16 o 101.1000 1.019000  102.7000 1.114000  99.39000 1.706000  3.331000       2.037000  
1 1 1 10 17 17 o 82.87000 0.7559000 83.13000 0.9313000 82.61000 1.191000  0.5235000      1.512000  
1 1 1 10 17 18 o 33.18000 0.5422000 33.17000 0.6916000 33.18000 0.8351000 -0.1609000E-01 1.084000  
1 1 1 10 17 19 o 74.09000 0.7286000 74.71000 0.9605000 73.46000 1.096000  1.252000       1.457000  
1 1 1 10 17 20 o 39.46000 0.5456000 38.63000 0.6916000 40.30000 0.8441000 -1.669000      1.091000  
1 1 1 10 17 21 o 75.85000 0.7053000 75.57000 0.8649000 76.13000 1.114000  -0.5594000     1.411000  
1 1 1 10 17 22 o 55.61000 0.5666000 56.20000 0.7113000 55.02000 0.8821000 1.176000       1.133000  
1 1 1 10 17 23 o 63.60000 0.6123000 63.45000 0.7582000 63.75000 0.9616000 -0.2976000     1.225000  
1 1 1 10 17 24 o 87.94000 0.7902000 87.84000 0.9693000 88.04000 1.248000  -0.2020000     1.580000  
1 1 1 10 17 25 o 34.87000 0.4907000 33.64000 0.6382000 36.09000 0.7456000 -2.442000      0.9814000 
1 1 1 10 17 26 o 56.35000 0.5467000 56.38000 0.7953000 56.32000 0.7502000 0.5772000E-01  1.093000  
1 1 1 10 17 27 o 28.97000 0.4959000 28.54000 0.7666000 29.41000 0.6292000 -0.8738000     0.9917000 
1 1 1 10 17 28 o 22.68000 0.5609000 22.24000 0.8896000 23.13000 0.6835000 -0.8834000     1.122000  
1 1 1 10 17 29 o 53.19000 0.5295000 54.06000 0.7782000 52.32000 0.7184000 1.746000       1.059000  
1 1 1 10 17 30 o 20.06000 0.6159000 19.81000 0.9796000 20.30000 0.7467000 -0.4936000     1.232000  
1 1 1 10 17 31 o 26.41000 0.6545000 26.89000 1.129000  25.93000 0.6621000 0.9571000      1.309000  
1 1 1 10 17 32 o 18.86000 0.8534000 18.66000 1.504000  19.06000 0.8064000 -0.4018000     1.707000  
1 1 1 10 17 33 o 36.04000 0.5584000 35.64000 0.9102000 36.44000 0.6470000 -0.7932000     1.117000  
1 1 1 10 17 34 o 26.49000 0.6369000 26.29000 1.028000  26.68000 0.7517000 -0.3919000     1.274000  
1 1 1 10 17 35 o 22.30000 0.6143000 22.32000 0.9569000 22.29000 0.7705000 0.3268000E-01  1.229000  
1 1 1 10 17 36 o 50.06000 0.5323000 49.22000 0.7764000 50.91000 0.7284000 -1.691000      1.065000  
1 1 1 10 17 37 o 40.21000 0.5101000 39.89000 0.7596000 40.52000 0.6810000 -0.6298000     1.020000  
1 1 1 10 17 38 o 22.95000 0.6168000 23.17000 0.9322000 22.74000 0.8081000 0.4275000      1.234000  
1 1 1 10 17 39 o 22.95000 0.6503000 22.74000 0.9925000 23.16000 0.8407000 -0.4248000     1.301000  
1 1 1 10 17 40 o 33.51000 0.5501000 33.20000 0.8168000 33.82000 0.7370000 -0.6217000     1.100000  
1 1 1 10 17 41 o 31.83000 0.5538000 31.92000 0.8264000 31.75000 0.7375000 0.1693000      1.108000  
1 1 1 10 17 42 o 12.36000 1.802000  13.17000 1.654000  11.55000 3.201000  1.620000       3.603000  
1 1 1 10 17 43 o 18.91000 1.230000  17.10000 1.379000  20.73000 2.036000  -3.637000      2.459000  
1 1 1 10 17 44 o 40.84000 1.040000  40.39000 1.396000  41.28000 1.541000  -0.8841000     2.079000  
1 1 1 10 17 45 o 7.531000 2.133000  8.357000 3.073000  6.705000 2.959000  1.652000       4.266000  
1 1 1 10 18 0  o 61.71000 0.9532000 61.71000 0.9532000 61.71000 0.9532000 0.000000       0.000000  
1 1 1 10 18 1  o 111.2000 1.222000  111.2000 1.892000  111.2000 1.546000  0.1192000E-01  2.443000  
1 1 1 10 18 2  o 83.38000 0.9513000 85.97000 1.502000  80.78000 1.168000  5.191000       1.903000  
1 1 1 10 18 3  o 171.5000 1.692000  172.6000 1.824000  170.4000 2.851000  2.191000       3.384000  
1 1 1 10 18 4  o 117.6000 1.032000  116.5000 1.248000  118.7000 1.644000  -2.238000      2.064000  
1 1 1 10 18 5  o 24.79000 0.7297000 19.96000 0.9742000 29.61000 1.087000  -9.647000      1.459000  
1 1 1 10 18 6  o 55.92000 0.5680000 56.00000 0.6949000 55.84000 0.8987000 0.1680000      1.136000  
1 1 1 10 18 7  o 71.87000 0.7028000 72.24000 0.9280000 71.50000 1.056000  0.7470000      1.406000  
1 1 1 10 18 8  o 54.77000 0.5871000 55.06000 0.7699000 54.47000 0.8866000 0.5949000      1.174000  
1 1 1 10 18 9  o 25.34000 0.6153000 26.75000 0.7817000 23.93000 0.9505000 2.822000       1.231000  
1 1 1 10 18 10 o 72.89000 0.7563000 73.37000 1.075000  72.42000 1.064000  0.9510000      1.513000  
1 1 1 10 18 11 o 39.03000 0.5412000 38.57000 0.7349000 39.49000 0.7946000 -0.9155000     1.082000  
1 1 1 10 18 12 o 120.1000 1.048000  121.7000 1.304000  118.5000 1.642000  3.181000       2.097000  
1 1 1 10 18 13 o 112.4000 1.173000  111.7000 1.345000  113.1000 1.921000  -1.427000      2.346000  
1 1 1 10 18 14 o 52.52000 0.6600000 52.11000 0.7751000 52.93000 1.068000  -0.8142000     1.320000  
1 1 1 10 18 15 o 50.15000 0.5510000 51.34000 0.6916000 48.96000 0.8580000 2.373000       1.102000  
1 1 1 10 18 17 o 55.28000 0.6619000 57.68000 0.9728000 52.88000 0.8978000 4.801000       1.324000  
1 1 1 10 18 18 o 38.31000 0.5974000 38.74000 0.8587000 37.89000 0.8307000 0.8554000      1.195000  
1 1 1 10 18 19 o 46.10000 0.5272000 46.65000 0.6659000 45.54000 0.8175000 1.109000       1.054000  
1 1 1 10 18 20 o 64.48000 0.6520000 64.45000 0.8655000 64.51000 0.9754000 -0.6462000E-01 1.304000  
1 1 1 10 18 21 o 71.95000 0.6667000 74.09000 0.8448000 69.81000 1.032000  4.279000       1.333000  
1 1 1 10 18 22 o 24.01000 0.5504000 23.17000 0.7460000 24.85000 0.8093000 -1.675000      1.101000  
1 1 1 10 18 23 o 62.05000 0.5975000 63.24000 0.7534000 60.86000 0.9277000 2.381000       1.195000  
1 1 1 10 18 24 o 89.74000 0.8045000 89.60000 0.9878000 89.88000 1.270000  -0.2739000     1.609000  
1 1 1 10 18 25 o 44.65000 0.5063000 45.64000 0.6575000 43.65000 0.7700000 1.993000       1.013000  
1 1 1 10 18 26 o 82.60000 0.7253000 82.58000 1.036000  82.61000 1.015000  -0.2806000E-01 1.451000  
1 1 1 10 18 27 o 21.33000 0.6209000 22.70000 0.9766000 19.95000 0.7671000 2.755000       1.242000  
1 1 1 10 18 28 o 66.75000 0.6162000 67.06000 0.8942000 66.44000 0.8480000 0.6229000      1.232000  
1 1 1 10 18 29 o 9.217000 1.284000  8.036000 2.215000  10.40000 1.301000  -2.361000      2.569000  
1 1 1 10 18 30 o 42.04000 0.6229000 41.56000 1.061000  42.51000 0.6525000 -0.9580000     1.246000  
1 1 1 10 18 31 o 20.82000 0.7050000 22.00000 1.177000  19.65000 0.7768000 2.351000       1.410000  
1 1 1 10 18 32 o 8.614000 1.589000  9.004000 2.549000  8.224000 1.896000  0.7797000      3.177000  
1 1 1 10 18 33 o 8.076000 1.637000  8.553000 2.578000  7.598000 2.017000  0.9555000      3.273000  
1 1 1 10 18 34 o 5.551000 1.496000  5.324000 2.201000  5.777000 2.027000  -0.4533000     2.992000  
1 1 1 10 18 35 o 39.57000 0.5009000 39.05000 0.7563000 40.09000 0.6571000 -1.037000      1.002000  
1 1 1 10 18 36 o 10.20000 1.257000  10.46000 1.953000  9.943000 1.582000  0.5213000      2.513000  
1 1 1 10 18 37 o 59.73000 0.5847000 58.84000 0.8440000 60.63000 0.8094000 -1.789000      1.169000  
1 1 1 10 18 38 o 12.02000 1.147000  12.59000 1.698000  11.45000 1.542000  1.141000       2.294000  
1 1 1 10 18 39 o 45.15000 0.5284000 45.89000 0.7775000 44.41000 0.7158000 1.486000       1.057000  
1 1 1 10 18 40 o 19.94000 1.141000  19.61000 1.139000  20.27000 1.977000  -0.6587000     2.282000  
1 1 1 10 18 41 o 24.24000 1.020000  24.80000 1.018000  23.69000 1.767000  1.106000       2.040000  
1 1 1 10 18 42 o 9.062000 1.989000  9.776000 2.361000  8.349000 3.202000  1.427000       3.978000  
1 1 1 10 18 43 o 42.54000 1.046000  43.44000 1.412000  41.64000 1.543000  1.800000       2.092000  
1 1 1 10 18 44 f 7.945000 2.171000  9.384000 3.221000  6.505000 2.912000  2.879000       4.343000  
1 1 1 10 19 0  o 93.62000 1.320000  93.62000 1.320000  93.62000 1.320000  0.000000       0.000000  
1 1 1 10 19 1  o 125.9000 1.063000  126.3000 1.508000  125.5000 1.499000  0.7950000      2.126000  
1 1 1 10 19 2  o 47.64000 0.7196000 49.75000 1.027000  45.54000 1.008000  4.213000       1.439000  
1 1 1 10 19 3  o 121.1000 1.024000  121.4000 1.451000  120.9000 1.445000  0.5562000      2.048000  
1 1 1 10 19 4  o 94.71000 1.002000  95.15000 1.641000  94.27000 1.149000  0.8760000      2.003000  
1 1 1 10 19 5  o 113.2000 1.111000  113.8000 1.577000  112.5000 1.565000  1.260000       2.222000  
1 1 1 10 19 6  f 82.76000 0.8647000 81.91000 0.9109000 83.62000 1.470000  -1.707000      1.729000  
1 1 1 10 19 7  o 95.58000 0.8488000 97.10000 1.057000  94.05000 1.329000  3.046000       1.698000  
1 1 1 10 19 8  o 56.76000 0.6016000 56.88000 0.7896000 56.64000 0.9077000 0.2415000      1.203000  
1 1 1 10 19 9  o 11.62000 1.342000  11.51000 1.945000  11.72000 1.849000  -0.2088000     2.684000  
1 1 1 10 19 10 o 122.5000 1.121000  122.7000 1.470000  122.4000 1.693000  0.2479000      2.242000  
1 1 1 10 19 11 o 100.6000 0.9349000 101.1000 1.233000  100.0000 1.405000  1.102000       1.870000  
1 1 1 10 19 12 o 42.83000 0.6340000 43.28000 0.7574000 42.39000 1.017000  0.8830000      1.268000  
1 1 1 10 19 13 o 64.44000 0.7523000 63.71000 0.8763000 65.17000 1.223000  -1.460000      1.505000  
1 1 1 10 19 14 o 145.3000 1.263000  145.5000 1.549000  145.1000 1.996000  0.3744000      2.526000  
1 1 1 10 19 15 o 56.29000 0.6100000 56.07000 0.7940000 56.51000 0.9261000 -0.4398000     1.220000  
1 1 1 10 19 16 o 28.16000 0.5639000 29.13000 0.6854000 27.19000 0.8956000 1.939000       1.128000  
1 1 1 10 19 17 o 104.3000 0.9216000 105.1000 1.139000  103.5000 1.449000  1.608000       1.843000  
1 1 1 10 19 18 o 57.98000 0.5786000 58.57000 0.7215000 57.40000 0.9047000 1.169000       1.157000  
1 1 1 10 19 19 o 30.83000 0.5958000 28.72000 0.9187000 32.93000 0.7588000 -4.214000      1.192000  
1 1 1 10 19 20 o 94.05000 0.8792000 92.23000 1.131000  95.87000 1.347000  -3.642000      1.758000  
1 1 1 10 19 21 o 22.20000 0.6256000 23.72000 0.9053000 20.69000 0.8637000 3.034000       1.251000  
1 1 1 10 19 22 o 50.85000 0.5287000 51.45000 0.6722000 50.25000 0.8163000 1.198000       1.057000  
1 1 1 10 19 23 f 23.79000 0.5472000 24.00000 0.7340000 23.58000 0.8116000 0.4198000      1.094000  
1 1 1 10 19 24 o 27.55000 0.5099000 27.99000 0.6819000 27.10000 0.7583000 0.8853000      1.020000  
1 1 1 10 19 25 o 45.03000 0.5052000 44.92000 0.6450000 45.15000 0.7778000 -0.2294000     1.010000  
1 1 1 10 19 26 o 35.54000 0.4855000 35.09000 0.7441000 35.98000 0.6237000 -0.8924000     0.9709000 
1 1 1 10 19 27 o 4.405000 1.354000  4.713000 2.062000  4.097000 1.756000  0.6159000      2.708000  
1 1 1 10 19 28 o 77.09000 0.6885000 76.61000 0.9851000 77.58000 0.9622000 -0.9730000     1.377000  
1 1 1 10 19 29 o 31.87000 0.6250000 ?        ?         31.87000 0.6250000 ?              ?         
1 1 1 10 19 30 f 22.12000 0.6107000 22.25000 0.9826000 21.98000 0.7253000 0.2748000      1.221000  
1 1 1 10 19 31 o 31.61000 0.6594000 30.65000 0.9776000 32.58000 0.8853000 -1.927000      1.319000  
1 1 1 10 19 32 o 40.31000 0.5871000 39.90000 0.9216000 40.71000 0.7276000 -0.8119000     1.174000  
1 1 1 10 19 33 o 10.06000 1.286000  8.572000 2.227000  11.55000 1.287000  -2.973000      2.572000  
1 1 1 10 19 34 o 35.63000 0.5001000 35.41000 0.7667000 35.85000 0.6423000 -0.4494000     1.000000  
1 1 1 10 19 35 o 4.980000 1.475000  5.637000 2.283000  4.322000 1.870000  1.315000       2.951000  
1 1 1 10 19 36 o 15.19000 0.9654000 15.25000 1.401000  15.14000 1.329000  0.1079000      1.931000  
1 1 1 10 19 37 o 31.37000 0.6025000 32.12000 0.8407000 30.61000 0.8633000 1.504000       1.205000  
1 1 1 10 19 38 o 23.28000 1.041000  23.72000 0.9792000 22.85000 1.837000  0.8709000      2.081000  
1 1 1 10 19 39 o 7.273000 1.943000  4.867000 2.176000  9.679000 3.219000  -4.812000      3.885000  
1 1 1 10 19 40 o 15.91000 1.422000  15.28000 1.531000  16.54000 2.397000  -1.262000      2.845000  
1 1 1 10 19 41 o 7.965000 2.025000  6.267000 2.456000  9.664000 3.222000  -3.397000      4.051000  
1 1 1 10 19 42 o 20.16000 1.448000  21.54000 1.790000  18.78000 2.278000  2.760000       2.897000  
1 1 1 10 19 43 o 24.76000 1.217000  23.96000 1.644000  25.56000 1.796000  -1.605000      2.435000  
1 1 1 10 20 0  o 64.74000 0.9729000 64.74000 0.9729000 64.74000 0.9729000 0.000000       0.000000  
1 1 1 10 20 1  o 81.02000 0.7124000 81.00000 1.008000  81.04000 1.007000  -0.3935000E-01 1.425000  
1 1 1 10 20 2  o 91.54000 0.9188000 92.26000 1.309000  90.82000 1.289000  1.433000       1.838000  
1 1 1 10 20 3  o 7.142000 1.573000  6.382000 2.202000  7.902000 2.247000  -1.520000      3.146000  
1 1 1 10 20 4  o 46.31000 0.5066000 46.09000 0.7176000 46.53000 0.7153000 -0.4385000     1.013000  
1 1 1 10 20 5  o 19.40000 0.6771000 19.29000 0.9713000 19.50000 0.9437000 -0.2081000     1.354000  
1 1 1 10 20 6  o 32.83000 0.5929000 32.15000 0.8201000 33.51000 0.8565000 -1.355000      1.186000  
1 1 1 10 20 7  o 143.0000 1.556000  142.8000 2.409000  143.2000 1.970000  -0.3527000     3.112000  
1 1 1 10 20 8  o 50.48000 0.6374000 49.94000 0.9061000 51.03000 0.8966000 -1.088000      1.275000  
1 1 1 10 20 9  o 43.48000 0.7580000 43.48000 0.7580000 ?        ?         ?              ?         
1 1 1 10 20 10 o 108.9000 1.007000  110.4000 1.337000  107.4000 1.505000  2.974000       2.013000  
1 1 1 10 20 11 o 50.23000 0.6669000 49.43000 0.7789000 51.04000 1.083000  -1.603000      1.334000  
1 1 1 10 20 12 o 61.79000 0.7265000 60.96000 0.8403000 62.61000 1.185000  -1.646000      1.453000  
1 1 1 10 20 13 o 53.12000 0.5515000 53.00000 0.6781000 53.23000 0.8700000 -0.2293000     1.103000  
1 1 1 10 20 14 o 29.79000 0.5551000 28.95000 0.7671000 30.63000 0.8025000 -1.677000      1.110000  
1 1 1 10 20 15 o 67.62000 0.6367000 67.86000 0.7836000 67.37000 1.004000  0.4972000      1.273000  
1 1 1 10 20 16 f 42.73000 0.4989000 42.93000 0.6197000 42.53000 0.7822000 0.4053000      0.9979000 
1 1 1 10 20 17 o 7.979000 1.381000  8.247000 1.757000  7.712000 2.131000  0.5356000      2.761000  
1 1 1 10 20 18 o 65.05000 0.6169000 65.39000 0.7657000 64.71000 0.9674000 0.6806000      1.234000  
1 1 1 10 20 19 o 11.58000 0.9991000 10.10000 1.533000  13.05000 1.281000  -2.953000      1.998000  
1 1 1 10 20 20 o 23.79000 0.5414000 23.90000 0.7279000 23.67000 0.8017000 0.2336000      1.083000  
1 1 1 10 20 21 o 52.70000 0.5391000 52.76000 0.6818000 52.64000 0.8353000 0.1200000      1.078000  
1 1 1 10 20 22 o 55.28000 0.5540000 55.48000 0.6993000 55.07000 0.8593000 0.4143000      1.108000  
1 1 1 10 20 23 o 51.51000 0.5343000 51.36000 0.6786000 51.66000 0.8255000 -0.2989000     1.069000  
1 1 1 10 20 24 o 15.44000 0.8047000 16.08000 1.175000  14.80000 1.100000  1.280000       1.609000  
1 1 1 10 20 25 o 31.39000 0.4883000 30.44000 0.6613000 32.35000 0.7186000 -1.913000      0.9766000 
1 1 1 10 20 26 o 53.08000 0.6094000 54.48000 0.8912000 51.68000 0.8313000 2.797000       1.219000  
1 1 1 10 20 27 o 25.14000 0.5865000 23.84000 0.8934000 26.45000 0.7602000 -2.612000      1.173000  
1 1 1 10 20 28 o 17.67000 0.9670000 17.63000 1.685000  17.71000 0.9489000 -0.8811000E-01 1.934000  
1 1 1 10 20 29 o 63.25000 0.6459000 63.32000 0.8733000 63.18000 0.9519000 0.1374000      1.292000  
1 1 1 10 20 30 o 42.41000 0.6514000 41.57000 0.9220000 43.24000 0.9205000 -1.665000      1.303000  
1 1 1 10 20 31 o 42.57000 0.5996000 42.14000 0.7714000 42.99000 0.9181000 -0.8543000     1.199000  
1 1 1 10 20 32 o 60.76000 0.6331000 60.27000 0.8510000 61.26000 0.9376000 -0.9867000     1.266000  
1 1 1 10 20 33 o 16.63000 0.7922000 16.72000 1.264000  16.54000 0.9554000 0.1766000      1.584000  
1 1 1 10 20 34 o 24.59000 0.6341000 24.90000 0.9148000 24.29000 0.8784000 0.6131000      1.268000  
1 1 1 10 20 35 o 21.41000 0.7236000 21.15000 1.048000  21.68000 0.9980000 -0.5355000     1.447000  
1 1 1 10 20 36 o 6.731000 1.940000  4.811000 2.149000  8.652000 3.230000  -3.841000      3.879000  
1 1 1 10 20 37 o 24.18000 1.031000  24.94000 1.007000  23.41000 1.800000  1.526000       2.063000  
1 1 1 10 20 38 o 11.14000 1.868000  9.091000 2.430000  13.20000 2.837000  -4.107000      3.735000  
1 1 1 10 20 39 f 24.19000 1.032000  24.46000 1.045000  23.92000 1.781000  0.5448000      2.065000  
1 1 1 10 20 40 o 18.09000 1.247000  16.04000 1.457000  20.14000 2.024000  -4.099000      2.494000  
1 1 1 10 20 41 o 10.72000 2.084000  13.15000 2.698000  8.282000 3.177000  4.872000       4.169000  
1 1 1 10 20 42 o 14.35000 1.969000  14.72000 2.582000  13.98000 2.974000  0.7399000      3.938000  
1 1 1 10 21 0  o 36.04000 0.7123000 36.04000 0.7123000 36.04000 0.7123000 0.000000       0.000000  
1 1 1 10 21 1  o 41.30000 0.5042000 41.24000 0.7131000 41.35000 0.7131000 -0.1165000     1.008000  
1 1 1 10 21 2  o 34.31000 0.5151000 34.52000 0.7351000 34.10000 0.7217000 0.4232000      1.030000  
1 1 1 10 21 3  o 31.82000 0.5662000 31.40000 0.8586000 32.25000 0.7383000 -0.8513000     1.132000  
1 1 1 10 21 4  o 108.6000 0.9276000 109.0000 1.317000  108.1000 1.307000  0.8403000      1.855000  
1 1 1 10 21 5  o 20.75000 0.7883000 22.57000 0.8987000 18.92000 1.295000  3.651000       1.577000  
1 1 1 10 21 6  o 27.66000 0.5640000 28.34000 0.8497000 26.97000 0.7420000 1.370000       1.128000  
1 1 1 10 21 7  o 26.41000 0.6349000 27.15000 1.027000  25.68000 0.7464000 1.470000       1.270000  
1 1 1 10 21 8  o 72.19000 0.7534000 72.19000 1.063000  72.20000 1.068000  -0.3319000E-02 1.507000  
1 1 1 10 21 9  o 67.37000 0.6692000 67.14000 1.014000  67.59000 0.8732000 -0.4524000     1.338000  
1 1 1 10 21 10 o 46.70000 0.7105000 47.25000 1.012000  46.14000 0.9975000 1.111000       1.421000  
1 1 1 10 21 11 o 66.71000 0.7931000 66.98000 1.013000  66.45000 1.220000  0.5310000      1.586000  
1 1 1 10 21 12 o 82.28000 0.8494000 83.00000 0.9208000 81.56000 1.428000  1.435000       1.699000  
1 1 1 10 21 13 o 35.23000 0.4892000 34.65000 0.6051000 35.81000 0.7687000 -1.157000      0.9783000 
1 1 1 10 21 14 o 54.14000 0.5457000 54.21000 0.6711000 54.07000 0.8606000 0.1325000      1.091000  
1 1 1 10 21 15 o 65.44000 0.6207000 64.91000 0.7558000 65.96000 0.9848000 -1.046000      1.241000  
1 1 1 10 21 16 o 47.48000 0.5136000 47.19000 0.6323000 47.77000 0.8095000 -0.5738000     1.027000  
1 1 1 10 21 17 o 90.16000 0.8066000 90.31000 0.9902000 90.01000 1.273000  0.2958000      1.613000  
1 1 1 10 21 18 f 42.17000 0.4962000 41.91000 0.6243000 42.44000 0.7715000 -0.5297000     0.9924000 
1 1 1 10 21 19 o 81.72000 0.7381000 82.45000 0.9164000 81.00000 1.157000  1.455000       1.476000  
1 1 1 10 21 20 o 32.93000 0.4882000 33.35000 0.6477000 32.51000 0.7307000 0.8360000      0.9764000 
1 1 1 10 21 21 o 27.34000 0.5100000 27.80000 0.6945000 26.89000 0.7472000 0.9121000      1.020000  
1 1 1 10 21 22 o 38.28000 0.5142000 38.05000 0.7214000 38.51000 0.7330000 -0.4649000     1.028000  
1 1 1 10 21 23 o 12.04000 1.043000  11.52000 1.638000  12.55000 1.292000  -1.033000      2.086000  
1 1 1 10 21 24 o 18.75000 0.6996000 18.89000 1.048000  18.61000 0.9266000 0.2809000      1.399000  
1 1 1 10 21 25 o 70.22000 0.6906000 70.11000 0.9205000 70.32000 1.030000  -0.2189000     1.381000  
1 1 1 10 21 26 o 42.55000 0.5744000 41.43000 0.8542000 43.66000 0.7682000 -2.232000      1.149000  
1 1 1 10 21 27 o 41.46000 0.7522000 ?        ?         41.46000 0.7522000 ?              ?         
1 1 1 10 21 28 o 34.53000 0.5388000 34.54000 0.7909000 34.51000 0.7321000 0.3200000E-01  1.078000  
1 1 1 10 21 29 o 40.91000 0.6423000 40.76000 0.9351000 41.06000 0.8808000 -0.3049000     1.285000  
1 1 1 10 21 30 o 17.39000 0.8550000 17.59000 1.210000  17.18000 1.208000  0.4144000      1.710000  
1 1 1 10 21 31 o 36.21000 0.5469000 35.91000 0.7827000 36.51000 0.7641000 -0.6002000     1.094000  
1 1 1 10 21 32 o 18.46000 0.7829000 18.43000 1.173000  18.50000 1.037000  -0.6607000E-01 1.566000  
1 1 1 10 21 33 o 23.55000 0.7531000 23.58000 0.9723000 23.53000 1.150000  0.4791000E-01  1.506000  
1 1 1 10 21 34 o 21.27000 1.092000  20.08000 1.136000  22.46000 1.865000  -2.374000      2.184000  
1 1 1 10 21 35 o 14.52000 1.634000  15.64000 1.485000  13.41000 2.911000  2.227000       3.268000  
1 1 1 10 21 36 o 15.27000 1.619000  17.47000 1.335000  13.06000 2.950000  4.411000       3.238000  
1 1 1 10 21 37 o 47.30000 0.8771000 48.68000 0.8927000 45.92000 1.510000  2.758000       1.754000  
1 1 1 10 21 38 o 40.17000 0.8597000 41.11000 0.8780000 39.23000 1.478000  1.879000       1.719000  
1 1 1 10 21 39 o 19.46000 1.258000  19.96000 1.245000  18.96000 2.187000  1.003000       2.517000  
1 1 1 10 21 40 o 7.972000 2.105000  9.727000 3.140000  6.217000 2.805000  3.509000       4.211000  
1 1 1 10 21 41 o 14.10000 1.975000  13.71000 2.720000  14.49000 2.865000  -0.7749000     3.951000  
1 1 1 10 22 0  o 8.924000 2.291000  8.924000 2.291000  8.924000 2.291000  0.000000       0.000000  
1 1 1 10 22 1  o 99.84000 0.8557000 100.0000 1.212000  99.65000 1.208000  0.3764000      1.711000  
1 1 1 10 22 2  o 53.45000 0.5267000 52.67000 0.7394000 54.22000 0.7504000 -1.552000      1.053000  
1 1 1 10 22 3  o 19.81000 0.5958000 19.60000 0.8559000 20.03000 0.8290000 -0.4310000     1.192000  
1 1 1 10 22 4  o 47.68000 0.5299000 47.88000 0.8013000 47.48000 0.6936000 0.3993000      1.060000  
1 1 1 10 22 5  o 24.14000 0.5529000 24.59000 0.8337000 23.70000 0.7263000 0.8881000      1.106000  
1 1 1 10 22 6  o 76.78000 0.8316000 77.58000 1.364000  75.97000 0.9514000 1.613000       1.663000  
1 1 1 10 22 7  o 77.35000 0.7387000 76.84000 1.113000  77.86000 0.9711000 -1.015000      1.477000  
1 1 1 10 22 8  f 18.15000 0.7140000 17.13000 1.163000  19.17000 0.8285000 -2.043000      1.428000  
1 1 1 10 22 9  o 18.25000 0.7347000 18.43000 1.105000  18.07000 0.9682000 0.3656000      1.469000  
1 1 1 10 22 10 o 66.77000 0.6516000 66.68000 0.8590000 66.86000 0.9799000 -0.1821000     1.303000  
1 1 1 10 22 11 o 68.83000 0.6201000 69.74000 0.8885000 67.91000 0.8652000 1.835000       1.240000  
1 1 1 10 22 12 o 37.27000 0.4612000 36.94000 0.6642000 37.60000 0.6401000 -0.6641000     0.9224000 
1 1 1 10 22 13 o 53.38000 0.6100000 53.73000 0.8743000 53.03000 0.8508000 0.6980000      1.220000  
1 1 1 10 22 14 o 22.82000 0.6972000 23.56000 1.076000  22.08000 0.8875000 1.476000       1.394000  
1 1 1 10 22 15 o 59.28000 0.6577000 60.10000 0.7277000 58.46000 1.096000  1.636000       1.315000  
1 1 1 10 22 16 o 94.74000 0.9634000 94.72000 1.034000  94.75000 1.626000  -0.2649000E-01 1.927000  
1 1 1 10 22 17 f 26.65000 0.5267000 26.65000 0.6659000 26.64000 0.8163000 0.8982000E-02  1.053000  
1 1 1 10 22 18 o 62.49000 0.6008000 62.24000 0.7423000 62.74000 0.9448000 -0.4976000     1.202000  
1 1 1 10 22 19 o 34.75000 0.4776000 35.47000 0.6154000 34.03000 0.7306000 1.433000       0.9553000 
1 1 1 10 22 20 f 9.536000 1.249000  11.48000 1.458000  7.592000 2.029000  3.889000       2.499000  
1 1 1 10 22 21 o 11.62000 1.136000  9.491000 1.939000  13.76000 1.186000  -4.264000      2.273000  
1 1 1 10 22 22 o 7.742000 1.483000  7.201000 2.246000  8.284000 1.938000  -1.082000      2.966000  
1 1 1 10 22 23 o 55.04000 0.5852000 55.90000 0.7990000 54.19000 0.8553000 1.714000       1.170000  
1 1 1 10 22 24 o 35.93000 0.5260000 36.30000 0.7571000 35.57000 0.7303000 0.7260000      1.052000  
1 1 1 10 22 25 o 34.76000 0.5726000 33.80000 0.8819000 35.73000 0.7304000 -1.931000      1.145000  
1 1 1 10 22 26 o 39.71000 0.6385000 ?        ?         39.71000 0.6385000 ?              ?         
1 1 1 10 22 27 o 48.11000 0.5776000 47.92000 0.9291000 48.31000 0.6866000 -0.3853000     1.155000  
1 1 1 10 22 28 o 63.31000 0.7664000 63.46000 1.034000  63.16000 1.132000  0.2921000      1.533000  
1 1 1 10 22 29 o 66.40000 0.6721000 66.71000 0.9091000 66.09000 0.9902000 0.6177000      1.344000  
1 1 1 10 22 30 o 11.72000 1.359000  11.64000 2.262000  11.80000 1.507000  -0.1611000     2.718000  
1 1 1 10 22 31 o 9.532000 2.079000  8.384000 2.669000  10.68000 3.190000  -2.295000      4.159000  
1 1 1 10 22 32 o 26.26000 0.9922000 26.97000 0.9823000 25.54000 1.724000  1.430000       1.984000  
1 1 1 10 22 33 o 21.47000 1.165000  21.35000 1.165000  21.58000 2.018000  -0.2334000     2.330000  
1 1 1 10 22 34 o 40.19000 0.8635000 40.10000 0.8591000 40.29000 1.498000  -0.1876000     1.727000  
1 1 1 10 22 35 o 5.699000 1.809000  4.423000 2.067000  6.975000 2.969000  -2.552000      3.618000  
1 1 1 10 22 36 o 29.56000 0.9353000 30.25000 0.9312000 28.86000 1.622000  1.394000       1.871000  
1 1 1 10 22 37 o 19.93000 1.221000  19.06000 1.300000  20.79000 2.067000  -1.739000      2.442000  
1 1 1 10 22 38 o 6.487000 1.940000  5.686000 2.385000  7.288000 3.059000  -1.602000      3.879000  
1 1 1 10 22 39 o 8.374000 2.219000  7.161000 2.963000  9.586000 3.304000  -2.425000      4.438000  
1 1 1 10 22 40 o 6.097000 1.953000  5.338000 2.515000  6.856000 2.990000  -1.518000      3.907000  
1 1 1 10 23 0  o 65.36000 0.9679000 65.36000 0.9679000 65.36000 0.9679000 0.000000       0.000000  
1 1 1 10 23 1  o 36.24000 0.4919000 37.19000 0.6468000 35.29000 0.7412000 1.900000       0.9837000 
1 1 1 10 23 2  o 52.22000 0.5518000 52.31000 0.8325000 52.13000 0.7246000 0.1770000      1.104000  
1 1 1 10 23 3  o 69.49000 0.6722000 69.76000 1.018000  69.21000 0.8783000 0.5438000      1.344000  
1 1 1 10 23 4  o 80.55000 0.7592000 79.40000 1.134000  81.71000 1.010000  -2.314000      1.518000  
1 1 1 10 23 5  o 46.37000 0.5866000 46.70000 0.9549000 46.03000 0.6814000 0.6677000      1.173000  
1 1 1 10 23 6  o 58.88000 0.5996000 57.80000 0.9025000 59.96000 0.7897000 -2.163000      1.199000  
1 1 1 10 23 7  o 55.36000 0.5809000 55.25000 0.8863000 55.47000 0.7511000 -0.2249000     1.162000  
1 1 1 10 23 8  o 19.93000 0.6749000 19.89000 1.030000  19.96000 0.8720000 -0.6799000E-01 1.350000  
1 1 1 10 23 9  o 39.40000 0.5268000 39.52000 0.7581000 39.29000 0.7315000 0.2313000      1.054000  
1 1 1 10 23 10 o 126.9000 1.072000  127.0000 1.517000  126.8000 1.515000  0.1326000      2.144000  
1 1 1 10 23 11 o 21.77000 0.5825000 22.33000 0.7757000 21.20000 0.8691000 1.131000       1.165000  
1 1 1 10 23 12 o 62.62000 0.5786000 62.75000 0.8210000 62.48000 0.8155000 0.2719000      1.157000  
1 1 1 10 23 13 o 61.65000 0.5721000 61.58000 0.8127000 61.72000 0.8054000 -0.1343000     1.144000  
1 1 1 10 23 14 o 59.01000 0.5553000 60.02000 0.8013000 57.99000 0.7689000 2.034000       1.111000  
1 1 1 10 23 15 o 8.314000 1.294000  9.184000 1.719000  7.445000 1.934000  1.738000       2.587000  
1 1 1 10 23 16 o 48.33000 0.5374000 48.42000 0.7083000 48.24000 0.8084000 0.1817000      1.075000  
1 1 1 10 23 17 o 13.03000 1.082000  14.07000 1.580000  11.98000 1.479000  2.085000       2.164000  
1 1 1 10 23 18 o 68.15000 0.6709000 67.46000 0.8725000 68.84000 1.019000  -1.375000      1.342000  
1 1 1 10 23 19 o 24.72000 0.6086000 24.80000 0.7925000 24.63000 0.9239000 0.1710000      1.217000  
1 1 1 10 23 20 o 26.00000 0.5471000 25.36000 0.7753000 26.64000 0.7722000 -1.285000      1.094000  
1 1 1 10 23 21 o 32.52000 0.5141000 33.12000 0.7151000 31.92000 0.7387000 1.203000       1.028000  
1 1 1 10 23 22 o 88.41000 0.8348000 87.45000 1.088000  89.38000 1.266000  -1.934000      1.670000  
1 1 1 10 23 23 o 15.24000 0.8612000 14.91000 1.336000  15.56000 1.087000  -0.6485000     1.722000  
1 1 1 10 23 24 o 20.17000 0.9417000 20.41000 1.452000  19.93000 1.199000  0.4737000      1.883000  
1 1 1 10 23 25 o 33.91000 0.6584000 33.95000 1.094000  33.86000 0.7334000 0.9255000E-01  1.317000  
1 1 1 10 23 26 f 22.55000 0.8029000 22.27000 1.385000  22.83000 0.8118000 -0.5620000     1.606000  
1 1 1 10 23 27 o 7.598000 1.749000  6.991000 2.726000  8.205000 2.194000  -1.214000      3.499000  
1 1 1 10 23 28 o 37.98000 0.5662000 37.75000 0.8524000 38.22000 0.7455000 -0.4708000     1.132000  
1 1 1 10 23 29 o 9.295000 1.945000  9.854000 2.233000  8.737000 3.185000  1.118000       3.889000  
1 1 1 10 23 30 o 52.00000 0.9121000 53.07000 0.9074000 50.93000 1.582000  2.134000       1.824000  
1 1 1 10 23 31 o 19.19000 1.244000  18.87000 1.272000  19.51000 2.138000  -0.6419000     2.488000  
1 1 1 10 23 32 o 26.32000 1.003000  27.63000 0.9749000 25.00000 1.754000  2.631000       2.006000  
1 1 1 10 23 33 o 26.75000 0.9738000 25.10000 1.040000  28.40000 1.646000  -3.299000      1.948000  
1 1 1 10 23 34 o 27.43000 1.032000  27.88000 1.213000  26.98000 1.671000  0.9040000      2.064000  
1 1 1 10 23 35 f 13.18000 1.753000  14.45000 1.653000  11.90000 3.091000  2.542000       3.506000  
1 1 1 10 23 36 o 24.38000 1.034000  23.73000 1.115000  25.03000 1.741000  -1.298000      2.068000  
1 1 1 10 23 37 o 26.08000 1.046000  26.74000 1.050000  25.43000 1.809000  1.313000       2.091000  
1 1 1 10 23 38 o 20.58000 1.432000  21.16000 1.888000  20.00000 2.155000  1.161000       2.865000  
1 1 1 10 23 39 o 7.543000 2.177000  6.671000 2.890000  8.416000 3.256000  -1.745000      4.353000  
1 1 1 10 24 0  f 61.04000 0.9430000 61.04000 0.9430000 61.04000 0.9430000 0.000000       0.000000  
1 1 1 10 24 1  o 84.09000 0.7341000 84.55000 1.044000  83.63000 1.033000  0.9187000      1.468000  
1 1 1 10 24 2  o 88.60000 0.8820000 88.87000 1.251000  88.33000 1.244000  0.5423000      1.764000  
1 1 1 10 24 3  o 32.84000 0.5811000 32.09000 0.7311000 33.59000 0.9036000 -1.500000      1.162000  
1 1 1 10 24 4  o 35.56000 0.4931000 35.38000 0.7517000 35.73000 0.6383000 -0.3513000     0.9862000 
1 1 1 10 24 5  o 25.61000 0.6742000 ?        ?         25.61000 0.6742000 ?              ?         
1 1 1 10 24 6  o 82.54000 0.7824000 83.18000 1.192000  81.91000 1.013000  1.268000       1.565000  
1 1 1 10 24 7  o 24.83000 0.5743000 25.34000 0.7136000 24.33000 0.9002000 1.011000       1.149000  
1 1 1 10 24 8  o 25.33000 0.5114000 25.35000 0.6979000 25.32000 0.7478000 0.3136000E-01  1.023000  
1 1 1 10 24 9  o 12.04000 0.8563000 13.12000 1.128000  10.95000 1.289000  2.173000       1.713000  
1 1 1 10 24 10 o 13.66000 0.7631000 13.53000 1.111000  13.78000 1.046000  -0.2561000     1.526000  
1 1 1 10 24 11 o 17.58000 0.6192000 17.68000 0.8925000 17.47000 0.8586000 0.2168000      1.238000  
1 1 1 10 24 12 o 24.99000 0.4936000 24.96000 0.7136000 25.02000 0.6821000 -0.6305000E-01 0.9871000 
1 1 1 10 24 13 o 21.24000 0.5389000 21.79000 0.7728000 20.68000 0.7513000 1.113000       1.078000  
1 1 1 10 24 14 o 44.90000 0.4823000 45.34000 0.6901000 44.46000 0.6739000 0.8866000      0.9646000 
1 1 1 10 24 15 o 58.58000 0.5534000 58.05000 0.7814000 59.12000 0.7838000 -1.063000      1.107000  
1 1 1 10 24 16 o 64.90000 0.5938000 64.35000 0.8359000 65.44000 0.8436000 -1.086000      1.188000  
1 1 1 10 24 17 o 20.82000 0.5614000 21.37000 0.7775000 20.26000 0.8099000 1.107000       1.123000  
1 1 1 10 24 18 o 33.26000 0.4670000 33.09000 0.6597000 33.44000 0.6611000 -0.3438000     0.9340000 
1 1 1 10 24 19 o 16.79000 0.7436000 17.55000 1.085000  16.03000 1.018000  1.524000       1.487000  
1 1 1 10 24 20 o 71.12000 0.8416000 70.85000 1.319000  71.39000 1.046000  -0.5399000     1.683000  
1 1 1 10 24 21 o 15.64000 1.383000  14.00000 2.563000  17.28000 1.041000  -3.281000      2.766000  
1 1 1 10 24 22 o 27.48000 0.7674000 26.29000 0.8480000 28.68000 1.279000  -2.389000      1.535000  
1 1 1 10 24 23 o 34.43000 1.262000  ?        ?         34.43000 1.262000  ?              ?         
1 1 1 10 24 24 o 8.315000 1.591000  9.369000 1.993000  7.261000 2.480000  2.108000       3.181000  
1 1 1 10 24 25 o 13.64000 1.242000  12.95000 2.172000  14.32000 1.205000  -1.369000      2.483000  
1 1 1 10 24 26 o 43.81000 0.6431000 42.82000 1.053000  44.80000 0.7388000 -1.974000      1.286000  
1 1 1 10 24 27 o 13.15000 1.614000  10.58000 2.055000  15.71000 2.489000  -5.129000      3.228000  
1 1 1 10 24 28 f 14.01000 1.572000  11.68000 1.888000  16.33000 2.513000  -4.650000      3.143000  
1 1 1 10 24 29 o 7.511000 1.993000  5.079000 2.233000  9.943000 3.301000  -4.865000      3.986000  
1 1 1 10 24 30 o 25.51000 1.026000  26.45000 0.9762000 24.58000 1.805000  1.868000       2.052000  
1 1 1 10 24 31 o 16.43000 1.507000  16.90000 1.371000  15.96000 2.684000  0.9410000      3.014000  
1 1 1 10 24 32 o 28.65000 0.9708000 29.73000 0.9234000 27.57000 1.708000  2.160000       1.942000  
1 1 1 10 24 33 o 28.81000 0.9515000 28.97000 0.9575000 28.65000 1.645000  0.3247000      1.903000  
1 1 1 10 24 34 o 17.15000 1.393000  17.52000 1.395000  16.79000 2.411000  0.7361000      2.785000  
1 1 1 10 24 35 o 4.943000 1.665000  4.349000 2.055000  5.537000 2.619000  -1.189000      3.329000  
1 1 1 10 24 36 o 9.214000 1.882000  11.28000 2.220000  7.144000 3.040000  4.139000       3.764000  
1 1 1 10 24 37 o 7.689000 2.196000  6.659000 2.897000  8.719000 3.303000  -2.060000      4.393000  
1 1 1 10 24 38 o 27.81000 1.700000  ?        ?         27.81000 1.700000  ?              ?         
1 1 1 10 25 0  o 110.2000 1.326000  110.2000 1.326000  110.2000 1.326000  0.000000       0.000000  
1 1 1 10 25 1  o 42.33000 0.5907000 43.42000 0.9088000 41.23000 0.7549000 2.183000       1.181000  
1 1 1 10 25 2  o 19.35000 0.5975000 19.95000 0.8818000 18.76000 0.8064000 1.198000       1.195000  
1 1 1 10 25 3  o 51.62000 0.5515000 52.04000 0.8408000 51.20000 0.7139000 0.8417000      1.103000  
1 1 1 10 25 4  o 7.728000 1.584000  7.929000 2.562000  7.527000 1.862000  0.4022000      3.167000  
1 1 1 10 25 5  o 37.17000 0.5306000 37.76000 0.7780000 36.57000 0.7217000 1.191000       1.061000  
1 1 1 10 25 6  f 41.65000 0.4979000 41.99000 0.6679000 41.31000 0.7386000 0.6799000      0.9958000 
1 1 1 10 25 7  o 44.45000 0.5402000 44.64000 0.7685000 44.26000 0.7593000 0.3829000      1.080000  
1 1 1 10 25 8  o 40.02000 0.4656000 39.84000 0.6671000 40.19000 0.6496000 -0.3529000     0.9312000 
1 1 1 10 25 9  o 13.25000 0.7839000 12.71000 1.180000  13.79000 1.032000  -1.082000      1.568000  
1 1 1 10 25 10 o 19.63000 0.5690000 19.54000 0.8322000 19.72000 0.7762000 -0.1893000     1.138000  
1 1 1 10 25 11 o 30.95000 0.5211000 30.50000 0.8212000 31.40000 0.6416000 -0.8967000     1.042000  
1 1 1 10 25 12 o 31.59000 0.4659000 32.98000 0.6663000 30.19000 0.6514000 2.796000       0.9318000 
1 1 1 10 25 13 f 94.18000 0.8124000 94.34000 1.151000  94.01000 1.146000  0.3334000      1.625000  
1 1 1 10 25 14 o 57.48000 0.5474000 57.32000 0.7737000 57.65000 0.7746000 -0.3316000     1.095000  
1 1 1 10 25 15 o 26.95000 0.4933000 27.55000 0.6912000 26.34000 0.7041000 1.215000       0.9867000 
1 1 1 10 25 16 o 34.65000 0.4624000 35.13000 0.6555000 34.18000 0.6523000 0.9509000      0.9247000 
1 1 1 10 25 17 o 12.86000 0.8806000 11.87000 1.317000  13.85000 1.170000  -1.976000      1.761000  
1 1 1 10 25 18 o 39.70000 0.5139000 40.55000 0.7822000 38.85000 0.6669000 1.698000       1.028000  
1 1 1 10 25 19 o 35.40000 0.5127000 35.39000 0.7821000 35.40000 0.6632000 -0.8900000E-02 1.025000  
1 1 1 10 25 20 o 34.11000 0.5144000 33.99000 0.7814000 34.24000 0.6693000 -0.2491000     1.029000  
1 1 1 10 25 21 o 59.87000 0.7273000 58.55000 1.108000  61.19000 0.9420000 -2.641000      1.455000  
1 1 1 10 25 22 o 50.26000 0.8450000 ?        ?         50.26000 0.8450000 ?              ?         
1 1 1 10 25 23 o 10.78000 1.266000  10.87000 1.707000  10.68000 1.871000  0.1885000      2.533000  
1 1 1 10 25 24 f 39.72000 1.399000  39.72000 1.399000  ?        ?         ?              ?         
1 1 1 10 25 25 o 11.16000 2.075000  11.16000 2.075000  ?        ?         ?              ?         
1 1 1 10 25 26 o 25.44000 0.9823000 25.44000 0.9823000 ?        ?         ?              ?         
1 1 1 10 25 27 o 23.86000 1.046000  23.02000 1.060000  24.70000 1.805000  -1.673000      2.093000  
1 1 1 10 25 28 o 24.59000 1.036000  24.45000 1.019000  24.74000 1.805000  -0.2860000     2.073000  
1 1 1 10 25 29 o 19.80000 1.319000  21.94000 1.096000  17.67000 2.399000  4.273000       2.638000  
1 1 1 10 25 30 o 10.60000 1.930000  11.75000 2.007000  9.456000 3.297000  2.290000       3.860000  
1 1 1 10 25 31 o 32.55000 0.9152000 32.12000 0.8974000 32.97000 1.595000  -0.8559000     1.830000  
1 1 1 10 25 32 o 37.30000 0.8951000 37.34000 0.8871000 37.25000 1.555000  0.9139000E-01  1.790000  
1 1 1 10 25 33 o 14.03000 1.717000  14.81000 1.606000  13.25000 3.036000  1.560000       3.434000  
1 1 1 10 25 34 o 17.75000 1.382000  16.83000 1.494000  18.67000 2.325000  -1.842000      2.764000  
1 1 1 10 25 35 o 30.27000 1.009000  30.50000 1.105000  30.03000 1.688000  0.4638000      2.018000  
1 1 1 10 25 36 f 24.37000 1.259000  23.62000 1.729000  25.13000 1.829000  -1.516000      2.518000  
1 1 1 10 25 37 o 19.84000 2.257000  ?        ?         19.84000 2.257000  ?              ?         
1 1 1 10 26 0  o 9.056000 1.862000  9.056000 1.862000  9.056000 1.862000  0.000000       0.000000  
1 1 1 10 26 1  o 28.03000 0.4885000 28.23000 0.7286000 27.82000 0.6509000 0.4063000      0.9770000 
1 1 1 10 26 2  o 13.80000 0.8122000 14.53000 1.203000  13.08000 1.091000  1.441000       1.624000  
1 1 1 10 26 3  o 22.61000 0.6903000 22.53000 1.183000  22.69000 0.7111000 -0.1613000     1.381000  
1 1 1 10 26 4  o 21.16000 0.6226000 22.23000 0.9015000 20.09000 0.8588000 2.146000       1.245000  
1 1 1 10 26 5  o 14.70000 0.7503000 14.50000 1.041000  14.90000 1.081000  -0.3989000     1.501000  
1 1 1 10 26 6  o 23.66000 0.4988000 24.39000 0.7045000 22.93000 0.7064000 1.454000       0.9977000 
1 1 1 10 26 7  o 31.90000 0.5565000 31.89000 0.8570000 31.91000 0.7102000 -0.1338000E-01 1.113000  
1 1 1 10 26 8  o 47.68000 0.4934000 48.14000 0.7081000 47.23000 0.6874000 0.9125000      0.9868000 
1 1 1 10 26 9  o 11.03000 0.9688000 12.12000 1.264000  9.943000 1.469000  2.178000       1.938000  
1 1 1 10 26 10 o 20.33000 0.5639000 21.24000 0.7999000 19.42000 0.7950000 1.825000       1.128000  
1 1 1 10 26 11 o 43.87000 0.4764000 43.91000 0.6831000 43.83000 0.6643000 0.8245000E-01  0.9528000 
1 1 1 10 26 12 o 49.53000 0.5049000 50.21000 0.7224000 48.84000 0.7057000 1.372000       1.010000  
1 1 1 10 26 13 o 16.16000 0.6854000 15.96000 0.9883000 16.36000 0.9500000 -0.4020000     1.371000  
1 1 1 10 26 14 o 16.43000 0.6779000 17.26000 0.9304000 15.60000 0.9861000 1.658000       1.356000  
1 1 1 10 26 15 o 27.51000 0.5386000 26.95000 0.7017000 28.08000 0.8173000 -1.134000      1.077000  
1 1 1 10 26 16 o 16.57000 0.6944000 16.83000 0.9639000 16.31000 0.9997000 0.5143000      1.389000  
1 1 1 10 26 17 o 11.68000 0.9795000 11.90000 1.355000  11.46000 1.415000  0.4386000      1.959000  
1 1 1 10 26 18 o 28.98000 0.5317000 28.83000 0.8074000 29.13000 0.6921000 -0.2962000     1.063000  
1 1 1 10 26 19 o 18.81000 0.6896000 18.55000 1.059000  19.06000 0.8841000 -0.5070000     1.379000  
1 1 1 10 26 20 o 33.87000 0.6070000 33.12000 0.9155000 34.62000 0.7973000 -1.505000      1.214000  
1 1 1 10 26 21 o 18.46000 1.061000  19.64000 1.516000  17.28000 1.484000  2.356000       2.122000  
1 1 1 10 26 22 o 15.94000 1.497000  16.66000 1.246000  15.22000 2.722000  1.446000       2.994000  
1 1 1 10 26 23 o 13.16000 2.133000  13.16000 2.133000  ?        ?         ?              ?         
1 1 1 10 26 24 o 25.97000 0.9036000 25.97000 0.9036000 ?        ?         ?              ?         
1 1 1 10 26 25 o 53.99000 0.9201000 54.49000 0.8999000 53.48000 1.605000  1.011000       1.840000  
1 1 1 10 26 26 o 24.43000 1.017000  24.95000 0.9370000 23.92000 1.805000  1.029000       2.034000  
1 1 1 10 26 27 o 45.71000 0.8819000 45.96000 0.8645000 45.47000 1.537000  0.4945000      1.764000  
1 1 1 10 26 28 o 22.14000 1.299000  21.56000 1.749000  22.73000 1.920000  -1.177000      2.597000  
1 1 1 10 26 29 o 15.06000 1.667000  16.09000 1.439000  14.03000 3.008000  2.066000       3.334000  
1 1 1 10 26 30 o 28.49000 0.9555000 28.49000 0.9555000 ?        ?         ?              ?         
1 1 1 10 26 31 o 9.177000 2.062000  9.540000 2.414000  8.814000 3.343000  0.7260000      4.123000  
1 1 1 10 26 32 o 34.09000 0.9238000 34.06000 0.9085000 34.13000 1.609000  -0.7204000E-01 1.848000  
1 1 1 10 26 33 f 12.58000 1.860000  12.32000 1.983000  12.85000 3.147000  -0.5270000     3.720000  
1 1 1 10 26 34 o 29.84000 1.137000  29.05000 1.560000  30.63000 1.653000  -1.581000      2.273000  
1 1 1 10 26 35 o 38.11000 1.086000  37.41000 1.443000  38.80000 1.623000  -1.386000      2.172000  
1 1 1 10 27 0  o 50.23000 0.8095000 50.23000 0.8095000 50.23000 0.8095000 0.000000       0.000000  
1 1 1 10 27 1  o 16.54000 0.8073000 18.08000 1.015000  15.00000 1.256000  3.072000       1.615000  
1 1 1 10 27 2  o 23.04000 0.6752000 24.19000 1.132000  21.89000 0.7357000 2.298000       1.350000  
1 1 1 10 27 3  o 24.84000 0.5894000 25.75000 0.8653000 23.92000 0.8006000 1.833000       1.179000  
1 1 1 10 27 4  o 38.58000 0.4907000 38.83000 0.6582000 38.32000 0.7279000 0.5151000      0.9813000 
1 1 1 10 27 5  o 5.876000 1.420000  5.972000 2.031000  5.780000 1.984000  0.1924000      2.839000  
1 1 1 10 27 6  o 27.50000 0.4759000 27.92000 0.6765000 27.08000 0.6695000 0.8415000      0.9518000 
1 1 1 10 27 7  o 16.10000 0.6719000 16.25000 0.9680000 15.94000 0.9321000 0.3092000      1.344000  
1 1 1 10 27 8  o 36.32000 0.5043000 36.00000 0.6629000 36.64000 0.7602000 -0.6423000     1.009000  
1 1 1 10 27 9  o 33.66000 0.4605000 33.74000 0.6635000 33.57000 0.6387000 0.1677000      0.9210000 
1 1 1 10 27 10 o 26.06000 0.4997000 26.39000 0.7239000 25.73000 0.6890000 0.6613000      0.9994000 
1 1 1 10 27 11 o 31.67000 0.4682000 32.21000 0.6643000 31.13000 0.6600000 1.076000       0.9364000 
1 1 1 10 27 12 o 24.80000 0.5377000 26.11000 0.7104000 23.48000 0.8074000 2.632000       1.075000  
1 1 1 10 27 13 o 28.47000 0.4848000 28.68000 0.6952000 28.26000 0.6759000 0.4218000      0.9696000 
1 1 1 10 27 14 o 47.19000 0.4970000 47.35000 0.7149000 47.02000 0.6907000 0.3312000      0.9940000 
1 1 1 10 27 15 o 32.01000 0.5486000 30.59000 0.8597000 33.42000 0.6816000 -2.823000      1.097000  
1 1 1 10 27 16 o 21.00000 0.6099000 20.83000 0.8533000 21.17000 0.8718000 -0.3387000     1.220000  
1 1 1 10 27 17 o 34.09000 0.5267000 33.97000 0.7991000 34.22000 0.6862000 -0.2472000     1.053000  
1 1 1 10 27 18 o 31.08000 0.5636000 31.59000 0.8134000 30.56000 0.7802000 1.029000       1.127000  
1 1 1 10 27 19 f 21.26000 0.8921000 23.17000 1.063000  19.35000 1.433000  3.825000       1.784000  
1 1 1 10 27 20 o 10.64000 1.955000  11.03000 2.248000  10.25000 3.200000  0.7862000      3.911000  
1 1 1 10 27 21 o 30.22000 0.9848000 30.68000 1.134000  29.76000 1.611000  0.9168000      1.970000  
1 1 1 10 27 22 o 10.31000 2.628000  10.31000 2.628000  ?        ?         ?              ?         
1 1 1 10 27 23 o 49.11000 0.8957000 49.95000 0.8641000 48.28000 1.569000  1.679000       1.791000  
1 1 1 10 27 24 f 11.76000 1.815000  11.64000 1.781000  11.88000 3.163000  -0.2416000     3.630000  
1 1 1 10 27 25 o 46.42000 0.8768000 47.50000 0.8578000 45.35000 1.529000  2.157000       1.754000  
1 1 1 10 27 26 o 16.81000 1.318000  16.02000 1.319000  17.61000 2.283000  -1.592000      2.637000  
1 1 1 10 27 27 o 9.871000 1.945000  7.076000 2.384000  12.67000 3.073000  -5.589000      3.890000  
1 1 1 10 27 28 o 32.32000 0.9049000 32.54000 0.8691000 32.10000 1.587000  0.4420000      1.810000  
1 1 1 10 27 29 o 15.09000 1.639000  16.52000 1.428000  13.67000 2.950000  2.851000       3.278000  
1 1 1 10 27 30 o 11.64000 1.956000  11.03000 2.167000  12.24000 3.256000  -1.204000      3.911000  
1 1 1 10 27 31 o 27.62000 1.079000  27.69000 1.286000  27.55000 1.734000  0.1386000      2.158000  
1 1 1 10 27 32 o 8.536000 2.307000  9.145000 3.246000  7.927000 3.278000  1.218000       4.613000  
1 1 1 10 27 33 o 16.81000 1.890000  17.85000 2.297000  15.78000 3.002000  2.072000       3.780000  
1 1 1 10 27 34 o 16.79000 2.436000  16.79000 2.436000  ?        ?         ?              ?         
1 1 1 10 28 0  o 29.51000 1.078000  29.51000 1.078000  29.51000 1.078000  0.000000       0.000000  
1 1 1 10 28 1  o 36.42000 0.6207000 36.24000 1.000000  36.60000 0.7353000 -0.3661000     1.241000  
1 1 1 10 28 2  o 17.97000 0.7668000 18.34000 1.054000  17.60000 1.114000  0.7386000      1.534000  
1 1 1 10 28 3  o 14.97000 0.7621000 14.90000 1.024000  15.04000 1.129000  -0.1404000     1.524000  
1 1 1 10 28 4  o 26.70000 0.4890000 26.89000 0.6891000 26.50000 0.6941000 0.3923000      0.9781000 
1 1 1 10 28 5  o 34.86000 0.4649000 35.61000 0.6652000 34.11000 0.6498000 1.502000       0.9299000 
1 1 1 10 28 6  o 25.95000 0.4996000 26.16000 0.7211000 25.75000 0.6917000 0.4099000      0.9992000 
1 1 1 10 28 7  f 31.65000 0.4959000 32.92000 0.6682000 30.38000 0.7330000 2.541000       0.9918000 
1 1 1 10 28 8  o 42.51000 0.4827000 42.73000 0.6976000 42.30000 0.6674000 0.4248000      0.9655000 
1 1 1 10 28 9  o 19.46000 0.5908000 19.89000 0.8412000 19.04000 0.8299000 0.8453000      1.182000  
1 1 1 10 28 10 o 14.51000 0.7925000 15.24000 1.062000  13.77000 1.176000  1.465000       1.585000  
1 1 1 10 28 11 o 26.79000 0.5099000 27.32000 0.7241000 26.25000 0.7182000 1.065000       1.020000  
1 1 1 10 28 12 o 21.53000 0.5768000 21.79000 0.8223000 21.28000 0.8092000 0.5145000      1.154000  
1 1 1 10 28 13 o 32.22000 0.5152000 32.64000 0.6926000 31.79000 0.7628000 0.8525000      1.030000  
1 1 1 10 28 14 o 4.033000 1.314000  4.038000 1.833000  4.027000 1.883000  0.1120000E-01  2.628000  
1 1 1 10 28 15 o 24.56000 0.6028000 24.32000 0.7952000 24.80000 0.9062000 -0.4830000     1.206000  
1 1 1 10 28 16 o 28.71000 0.6861000 28.73000 0.8541000 28.68000 1.074000  0.4692000E-01  1.372000  
1 1 1 10 28 17 o 40.71000 0.8499000 41.11000 0.8293000 40.30000 1.484000  0.8123000      1.700000  
1 1 1 10 28 18 o 15.89000 1.671000  18.29000 1.661000  13.49000 2.900000  4.798000       3.342000  
1 1 1 10 28 19 o 16.54000 1.403000  15.01000 1.701000  18.08000 2.231000  -3.076000      2.805000  
1 1 1 10 28 20 o 28.25000 1.036000  27.20000 1.202000  29.30000 1.687000  -2.102000      2.072000  
1 1 1 10 28 21 o 54.41000 0.9095000 54.41000 0.9095000 ?        ?         ?              ?         
1 1 1 10 28 22 f 38.95000 0.8664000 39.60000 0.8253000 38.31000 1.524000  1.291000       1.733000  
1 1 1 10 28 23 o 28.00000 0.9998000 29.46000 0.8726000 26.53000 1.799000  2.934000       2.000000  
1 1 1 10 28 24 o 45.05000 0.8793000 44.53000 0.8396000 45.56000 1.545000  -1.029000      1.759000  
1 1 1 10 28 25 o 32.50000 0.8848000 31.90000 0.8509000 33.09000 1.551000  -1.191000      1.770000  
1 1 1 10 28 26 o 13.63000 1.761000  14.96000 1.434000  12.31000 3.217000  2.646000       3.522000  
1 1 1 10 28 27 o 17.71000 1.331000  16.43000 1.314000  19.00000 2.314000  -2.578000      2.661000  
1 1 1 10 28 28 o 25.00000 1.049000  26.07000 0.9526000 23.93000 1.870000  2.136000       2.098000  
1 1 1 10 28 29 o 11.62000 1.865000  13.71000 1.644000  9.519000 3.348000  4.194000       3.730000  
1 1 1 10 28 30 o 13.97000 1.771000  14.43000 1.618000  13.50000 3.150000  0.9350000      3.542000  
1 1 1 10 28 31 o 20.73000 1.229000  19.30000 1.338000  22.17000 2.062000  -2.862000      2.459000  
1 1 1 10 28 32 o 21.66000 1.469000  20.33000 2.038000  22.98000 2.117000  -2.651000      2.939000  
1 1 1 10 28 33 o 28.39000 1.861000  ?        ?         28.39000 1.861000  ?              ?         
1 1 1 10 29 0  o 12.57000 2.334000  12.57000 2.334000  12.57000 2.334000  0.000000       0.000000  
1 1 1 10 29 1  f 21.71000 0.7649000 21.65000 0.9976000 21.78000 1.160000  -0.1314000     1.530000  
1 1 1 10 29 2  o 40.15000 0.5589000 40.89000 0.6754000 39.41000 0.8907000 1.481000       1.118000  
1 1 1 10 29 3  o 38.84000 0.5012000 39.20000 0.6688000 38.48000 0.7466000 0.7129000      1.002000  
1 1 1 10 29 4  o 24.67000 0.5215000 24.29000 0.7492000 25.06000 0.7257000 -0.7713000     1.043000  
1 1 1 10 29 5  o 12.60000 0.8963000 12.07000 1.359000  13.12000 1.169000  -1.047000      1.793000  
1 1 1 10 29 6  o 23.14000 0.5485000 24.25000 0.7733000 22.04000 0.7780000 2.218000       1.097000  
1 1 1 10 29 7  o 43.05000 0.4908000 43.52000 0.7058000 42.58000 0.6822000 0.9443000      0.9816000 
1 1 1 10 29 8  o 13.35000 0.8609000 13.35000 1.231000  13.35000 1.204000  -0.5322000E-03 1.722000  
1 1 1 10 29 9  o 28.04000 0.5168000 28.50000 0.7207000 27.59000 0.7408000 0.9122000      1.034000  
1 1 1 10 29 10 o 17.79000 0.7114000 18.49000 0.9822000 17.09000 1.029000  1.392000       1.423000  
1 1 1 10 29 11 o 42.89000 0.5011000 43.05000 0.7176000 42.73000 0.6997000 0.3129000      1.002000  
1 1 1 10 29 12 o 39.20000 0.5237000 40.12000 0.7086000 38.28000 0.7714000 1.838000       1.047000  
1 1 1 10 29 13 o 41.08000 0.6363000 40.86000 0.8038000 41.31000 0.9868000 -0.4454000     1.273000  
1 1 1 10 29 14 o 27.39000 0.6862000 26.79000 0.8744000 27.99000 1.058000  -1.206000      1.372000  
1 1 1 10 29 15 o 18.37000 1.181000  18.07000 1.141000  18.67000 2.068000  -0.5977000     2.362000  
1 1 1 10 29 16 o 58.26000 0.9972000 57.96000 1.108000  58.57000 1.659000  -0.6116000     1.994000  
1 1 1 10 29 17 o 24.79000 1.150000  27.00000 1.353000  22.57000 1.861000  4.430000       2.301000  
1 1 1 10 29 18 o 34.85000 0.9243000 34.61000 1.026000  35.08000 1.537000  -0.4648000     1.849000  
1 1 1 10 29 19 o 11.43000 2.533000  11.43000 2.533000  ?        ?         ?              ?         
1 1 1 10 29 20 o 21.94000 1.026000  21.94000 1.026000  ?        ?         ?              ?         
1 1 1 10 29 21 o 16.60000 1.324000  14.95000 1.391000  18.25000 2.253000  -3.300000      2.648000  
1 1 1 10 29 22 o 7.913000 1.951000  8.143000 2.345000  7.682000 3.119000  0.4609000      3.903000  
1 1 1 10 29 23 o 32.80000 0.9066000 32.06000 0.8570000 33.55000 1.598000  -1.489000      1.813000  
1 1 1 10 29 24 o 15.18000 1.599000  15.16000 1.416000  15.20000 2.868000  -0.3877000E-01 3.198000  
1 1 1 10 29 25 o 18.36000 1.336000  18.71000 1.194000  18.01000 2.390000  0.6969000      2.672000  
1 1 1 10 29 26 o 13.96000 1.633000  12.35000 1.804000  15.57000 2.722000  -3.220000      3.266000  
1 1 1 10 29 27 o 13.95000 1.731000  13.98000 1.607000  13.92000 3.067000  0.6252000E-01  3.463000  
1 1 1 10 29 28 o 39.02000 0.9063000 39.57000 0.8605000 38.48000 1.595000  1.088000       1.813000  
1 1 1 10 29 29 o 23.97000 1.135000  23.87000 1.066000  24.08000 2.005000  -0.2153000     2.271000  
1 1 1 10 29 30 f 28.67000 1.031000  27.57000 1.084000  29.77000 1.753000  -2.198000      2.061000  
1 1 1 10 29 31 o 18.60000 1.558000  19.46000 1.857000  17.74000 2.502000  1.720000       3.116000  
1 1 1 10 29 32 o 15.38000 2.801000  ?        ?         15.38000 2.801000  ?              ?         
1 1 1 10 30 0  o 35.39000 0.8623000 35.39000 0.8623000 35.39000 0.8623000 0.000000       0.000000  
1 1 1 10 30 1  o 11.45000 1.833000  10.67000 1.633000  12.22000 3.281000  -1.550000      3.665000  
1 1 1 10 30 2  o 36.50000 0.5390000 36.72000 0.6996000 36.28000 0.8202000 0.4365000      1.078000  
1 1 1 10 30 3  o 44.67000 0.5314000 45.31000 0.7083000 44.02000 0.7924000 1.288000       1.063000  
1 1 1 10 30 4  o 27.67000 0.5457000 27.82000 0.7359000 27.53000 0.8061000 0.2944000      1.091000  
1 1 1 10 30 5  o 21.49000 0.5935000 21.58000 0.8684000 21.40000 0.8094000 0.1807000      1.187000  
1 1 1 10 30 6  o 12.63000 0.9201000 12.98000 1.332000  12.29000 1.270000  0.6896000      1.840000  
1 1 1 10 30 7  o 6.966000 1.487000  7.410000 2.118000  6.522000 2.089000  0.8876000      2.975000  
1 1 1 10 30 8  o 29.21000 0.5034000 30.15000 0.7264000 28.27000 0.6971000 1.873000       1.007000  
1 1 1 10 30 9  o 27.62000 0.5266000 28.52000 0.7430000 26.71000 0.7463000 1.812000       1.053000  
1 1 1 10 30 10 o 28.05000 0.6072000 27.99000 0.7498000 28.11000 0.9553000 -0.1155000     1.214000  
1 1 1 10 30 11 o 14.70000 0.9774000 15.13000 1.201000  14.27000 1.542000  0.8600000      1.955000  
1 1 1 10 30 12 o 24.46000 0.7268000 24.60000 0.9234000 24.31000 1.123000  0.2964000      1.454000  
1 1 1 10 30 13 o 32.40000 0.6575000 31.81000 0.8380000 33.00000 1.013000  -1.189000      1.315000  
1 1 1 10 30 14 o 71.79000 0.8510000 71.21000 1.069000  72.36000 1.324000  -1.146000      1.702000  
1 1 1 10 30 15 o 12.02000 1.790000  12.12000 1.924000  11.92000 3.018000  0.1952000      3.580000  
1 1 1 10 30 16 o 27.20000 1.078000  28.17000 1.351000  26.23000 1.681000  1.939000       2.157000  
1 1 1 10 30 17 o 28.07000 1.049000  28.29000 1.208000  27.86000 1.716000  0.4274000      2.098000  
1 1 1 10 30 18 o 8.687000 2.837000  8.687000 2.837000  ?        ?         ?              ?         
1 1 1 10 30 19 o 55.43000 0.9263000 55.43000 0.9263000 ?        ?         ?              ?         
1 1 1 10 30 20 o 44.33000 0.8973000 43.39000 0.8553000 45.26000 1.578000  -1.868000      1.795000  
1 1 1 10 30 21 o 14.93000 1.720000  16.07000 1.394000  13.79000 3.146000  2.280000       3.441000  
1 1 1 10 30 22 o 5.748000 1.836000  4.749000 2.122000  6.746000 2.996000  -1.997000      3.671000  
1 1 1 10 30 23 o 14.62000 1.699000  16.36000 1.356000  12.89000 3.116000  3.473000       3.398000  
1 1 1 10 30 24 o 35.35000 0.8926000 35.41000 0.8500000 35.28000 1.570000  0.1324000      1.785000  
1 1 1 10 30 25 o 25.83000 1.042000  26.73000 0.9431000 24.92000 1.859000  1.811000       2.085000  
1 1 1 10 30 26 o 5.680000 1.765000  5.921000 2.377000  5.439000 2.610000  0.4820000      3.530000  
1 1 1 10 30 27 o 25.28000 1.065000  24.34000 1.025000  26.22000 1.868000  -1.882000      2.131000  
1 1 1 10 30 28 o 11.14000 1.848000  14.12000 1.604000  8.168000 3.329000  5.953000       3.696000  
1 1 1 10 30 29 o 9.757000 2.281000  8.811000 3.095000  10.70000 3.353000  -1.891000      4.563000  
1 1 1 10 30 30 o 18.56000 1.507000  19.94000 1.777000  17.18000 2.435000  2.761000       3.014000  
1 1 1 10 31 0  o 21.13000 0.9789000 21.13000 0.9789000 21.13000 0.9789000 0.000000       0.000000  
1 1 1 10 31 1  o 9.806000 1.406000  9.523000 1.827000  10.09000 2.138000  -0.5663000     2.813000  
1 1 1 10 31 2  o 24.90000 0.7436000 25.49000 0.7905000 24.30000 1.260000  1.188000       1.487000  
1 1 1 10 31 3  o 8.714000 1.372000  10.22000 1.704000  7.205000 2.151000  3.017000       2.744000  
1 1 1 10 31 4  o 23.24000 0.6123000 23.37000 0.8131000 23.11000 0.9156000 0.2634000      1.225000  
1 1 1 10 31 5  o 10.45000 1.222000  10.95000 1.597000  9.950000 1.849000  0.9998000      2.443000  
1 1 1 10 31 6  o 33.94000 0.5356000 35.44000 0.7047000 32.43000 0.8067000 3.014000       1.071000  
1 1 1 10 31 7  o 8.615000 1.558000  7.523000 2.161000  9.707000 2.246000  -2.184000      3.116000  
1 1 1 10 31 8  o 24.86000 0.6653000 25.38000 0.8070000 24.34000 1.058000  1.036000       1.331000  
1 1 1 10 31 9  o 14.25000 1.075000  15.33000 1.242000  13.17000 1.755000  2.159000       2.150000  
1 1 1 10 31 10 o 29.06000 0.9101000 30.86000 0.8557000 27.26000 1.607000  3.605000       1.820000  
1 1 1 10 31 11 o 31.80000 0.8852000 32.80000 0.8355000 30.80000 1.561000  2.008000       1.770000  
1 1 1 10 31 12 o 17.10000 1.350000  17.31000 1.230000  16.89000 2.404000  0.4276000      2.700000  
1 1 1 10 31 13 o 10.32000 1.906000  10.11000 2.041000  10.53000 3.218000  -0.4159000     3.811000  
1 1 1 10 31 14 o 8.485000 1.823000  10.36000 2.270000  6.613000 2.854000  3.745000       3.647000  
1 1 1 10 31 15 o 17.24000 1.373000  16.46000 1.635000  18.02000 2.206000  -1.559000      2.746000  
1 1 1 10 31 16 o 30.09000 1.011000  29.17000 1.217000  31.01000 1.615000  -1.839000      2.022000  
1 1 1 10 31 17 o 48.38000 0.8832000 48.38000 0.8832000 ?        ?         ?              ?         
1 1 1 10 31 18 o 12.16000 1.873000  11.53000 1.933000  12.78000 3.208000  -1.246000      3.745000  
1 1 1 10 31 19 o 26.03000 1.009000  26.51000 0.9431000 25.56000 1.784000  0.9556000      2.018000  
1 1 1 10 31 20 o 18.05000 1.297000  17.19000 1.312000  18.92000 2.237000  -1.731000      2.593000  
1 1 1 10 31 21 o 37.53000 0.9005000 36.80000 0.8574000 38.25000 1.584000  -1.448000      1.801000  
1 1 1 10 31 22 o 21.77000 1.212000  22.44000 1.065000  21.10000 2.177000  1.339000       2.423000  
1 1 1 10 31 23 o 5.105000 1.711000  3.986000 1.903000  6.224000 2.843000  -2.238000      3.421000  
1 1 1 10 31 24 o 19.60000 1.274000  19.70000 1.193000  19.51000 2.252000  0.1822000      2.548000  
1 1 1 10 31 25 o 11.79000 1.915000  12.60000 1.830000  10.97000 3.365000  1.634000       3.830000  
1 1 1 10 31 26 o 6.809000 1.960000  6.560000 2.467000  7.057000 3.047000  -0.4974000     3.921000  
1 1 1 10 31 27 o 10.90000 2.008000  9.775000 2.307000  12.02000 3.287000  -2.241000      4.016000  
1 1 1 10 31 28 o 20.05000 1.441000  19.49000 1.838000  20.61000 2.220000  -1.125000      2.882000  
1 1 1 10 31 29 o 30.71000 1.698000  ?        ?         30.71000 1.698000  ?              ?         
1 1 1 10 32 0  o 41.43000 0.8266000 41.43000 0.8266000 41.43000 0.8266000 0.000000       0.000000  
1 1 1 10 32 1  o 12.56000 1.057000  12.36000 1.602000  12.77000 1.380000  -0.4112000     2.115000  
1 1 1 10 32 2  o 18.19000 0.9138000 18.69000 0.9933000 17.68000 1.534000  1.005000       1.828000  
1 1 1 10 32 3  o 5.679000 1.600000  6.074000 2.198000  5.284000 2.325000  0.7899000      3.200000  
1 1 1 10 32 4  o 8.092000 1.564000  9.560000 1.885000  6.623000 2.495000  2.937000       3.127000  
1 1 1 10 32 5  o 18.18000 0.8903000 18.89000 1.116000  17.48000 1.388000  1.411000       1.781000  
1 1 1 10 32 6  o 9.344000 1.616000  8.986000 2.192000  9.701000 2.376000  -0.7144000     3.233000  
1 1 1 10 32 7  o 18.06000 1.266000  18.59000 1.142000  17.52000 2.259000  1.071000       2.532000  
1 1 1 10 32 8  o 13.99000 1.649000  15.16000 1.380000  12.82000 2.996000  2.338000       3.298000  
1 1 1 10 32 9  o 38.58000 0.8654000 38.99000 0.8250000 38.16000 1.522000  0.8278000      1.731000  
1 1 1 10 32 10 o 9.255000 1.876000  10.60000 2.022000  7.912000 3.161000  2.686000       3.753000  
1 1 1 10 32 11 o 38.19000 0.8708000 38.56000 0.8360000 37.81000 1.528000  0.7512000      1.742000  
1 1 1 10 32 12 o 19.75000 1.231000  20.44000 1.268000  19.06000 2.110000  1.386000       2.462000  
1 1 1 10 32 13 o 23.70000 1.104000  25.40000 1.132000  22.01000 1.896000  3.390000       2.209000  
1 1 1 10 32 14 o 9.776000 2.116000  10.28000 2.579000  9.270000 3.355000  1.011000       4.232000  
1 1 1 10 32 15 o 35.61000 0.9842000 35.83000 1.127000  35.38000 1.614000  0.4485000      1.968000  
1 1 1 10 32 16 o 15.80000 1.414000  15.80000 1.414000  ?        ?         ?              ?         
1 1 1 10 32 17 o 7.336000 2.020000  6.395000 2.414000  8.277000 3.239000  -1.882000      4.039000  
1 1 1 10 32 18 o 33.54000 0.9369000 33.63000 0.8836000 33.45000 1.652000  0.1769000      1.874000  
1 1 1 10 32 19 o 36.49000 0.9381000 36.40000 0.8778000 36.58000 1.658000  -0.1766000     1.876000  
1 1 1 10 32 20 o 28.51000 0.9958000 28.01000 0.9486000 29.00000 1.751000  -0.9905000     1.992000  
1 1 1 10 32 21 o 9.435000 1.972000  10.64000 2.152000  8.227000 3.304000  2.416000       3.943000  
1 1 1 10 32 22 o 29.12000 0.9786000 29.01000 0.9175000 29.23000 1.729000  -0.2158000     1.957000  
1 1 1 10 32 23 o 10.13000 2.059000  9.190000 2.366000  11.08000 3.370000  -1.890000      4.118000  
1 1 1 10 32 24 o 15.97000 1.501000  16.52000 1.384000  15.42000 2.665000  1.097000       3.003000  
1 1 1 10 32 25 o 11.67000 1.900000  11.61000 1.963000  11.74000 3.255000  -0.1277000     3.801000  
1 1 1 10 32 26 o 17.59000 1.495000  17.99000 1.468000  17.18000 2.604000  0.8070000      2.989000  
1 1 1 10 32 27 o 7.204000 2.128000  6.196000 2.719000  8.212000 3.273000  -2.015000      4.255000  
1 1 1 10 32 28 o 8.100000 3.292000  ?        ?         8.100000 3.292000  ?              ?         
1 1 1 10 33 0  o 4.814000 2.698000  4.814000 2.698000  4.814000 2.698000  0.000000       0.000000  
1 1 1 10 33 1  f 20.89000 0.8965000 19.35000 1.318000  22.44000 1.216000  -3.091000      1.793000  
1 1 1 10 33 2  o 27.13000 0.7518000 26.17000 1.067000  28.08000 1.059000  -1.906000      1.504000  
1 1 1 10 33 3  o 7.807000 1.981000  5.241000 2.203000  10.37000 3.294000  -5.131000      3.963000  
1 1 1 10 33 4  o 48.94000 0.8941000 47.74000 0.8552000 50.14000 1.571000  -2.399000      1.788000  
1 1 1 10 33 5  o 18.76000 1.208000  17.53000 1.234000  19.98000 2.077000  -2.452000      2.416000  
1 1 1 10 33 6  o 10.38000 1.911000  10.57000 2.017000  10.19000 3.246000  0.3835000      3.822000  
1 1 1 10 33 7  o 22.38000 1.063000  22.50000 1.022000  22.26000 1.863000  0.2397000      2.125000  
1 1 1 10 33 8  o 13.72000 1.601000  12.32000 1.736000  15.12000 2.691000  -2.794000      3.202000  
1 1 1 10 33 9  o 28.90000 0.9333000 28.94000 0.8947000 28.87000 1.638000  0.7070000E-01  1.867000  
1 1 1 10 33 10 o 9.996000 2.002000  8.482000 2.375000  11.51000 3.224000  -3.028000      4.005000  
1 1 1 10 33 11 o 6.744000 1.946000  6.537000 2.508000  6.951000 2.976000  -0.4137000     3.892000  
1 1 1 10 33 12 o 13.23000 1.966000  14.84000 2.278000  11.61000 3.206000  3.230000       3.933000  
1 1 1 10 33 13 o 7.215000 2.196000  6.030000 2.890000  8.401000 3.306000  -2.371000      4.391000  
1 1 1 10 33 14 o 20.15000 1.671000  20.15000 1.671000  ?        ?         ?              ?         
1 1 1 10 33 15 o 27.64000 0.9553000 27.64000 0.9553000 ?        ?         ?              ?         
1 1 1 10 33 16 o 8.561000 2.005000  9.209000 2.365000  7.912000 3.238000  1.297000       4.010000  
1 1 1 10 33 17 o 8.459000 2.117000  7.328000 2.517000  9.589000 3.405000  -2.261000      4.234000  
1 1 1 10 33 18 o 29.32000 0.9830000 28.27000 0.9565000 30.37000 1.718000  -2.096000      1.966000  
1 1 1 10 33 19 o 19.57000 1.351000  20.75000 1.180000  18.40000 2.431000  2.356000       2.702000  
1 1 1 10 33 20 o 15.45000 1.662000  16.77000 1.396000  14.14000 3.017000  2.630000       3.324000  
1 1 1 10 33 21 o 21.54000 1.168000  21.42000 1.132000  21.67000 2.043000  -0.2506000     2.336000  
1 1 1 10 33 22 o 5.280000 1.716000  5.045000 2.220000  5.514000 2.616000  -0.4687000     3.431000  
1 1 1 10 33 23 o 10.08000 2.007000  10.49000 2.189000  9.662000 3.365000  0.8284000      4.014000  
1 1 1 10 33 24 o 8.354000 1.969000  9.269000 2.355000  7.439000 3.156000  1.830000       3.938000  
1 1 1 10 33 25 o 8.845000 2.247000  7.064000 2.886000  10.63000 3.445000  -3.563000      4.494000  
1 1 1 10 33 26 o 19.24000 1.532000  20.75000 1.715000  17.72000 2.538000  3.026000       3.063000  
1 1 1 10 34 0  o 6.550000 2.862000  6.550000 2.862000  6.550000 2.862000  0.000000       0.000000  
1 1 1 10 34 1  o 27.52000 0.7998000 27.43000 1.152000  27.62000 1.110000  -0.1827000     1.600000  
1 1 1 10 34 2  o 15.30000 1.189000  14.18000 1.715000  16.43000 1.646000  -2.251000      2.377000  
1 1 1 10 34 3  o 18.73000 1.048000  15.68000 1.641000  21.79000 1.303000  -6.107000      2.096000  
1 1 1 10 34 4  o 14.87000 1.603000  13.38000 1.976000  16.36000 2.524000  -2.972000      3.206000  
1 1 1 10 34 5  f 30.22000 0.9970000 28.25000 1.126000  32.19000 1.646000  -3.937000      1.994000  
1 1 1 10 34 6  o 24.78000 1.134000  23.54000 1.259000  26.02000 1.886000  -2.476000      2.268000  
1 1 1 10 34 7  o 9.795000 2.089000  7.403000 2.503000  12.19000 3.345000  -4.785000      4.178000  
1 1 1 10 34 8  o 14.33000 1.659000  12.18000 1.855000  16.48000 2.752000  -4.299000      3.319000  
1 1 1 10 34 9  o 14.49000 1.650000  13.84000 1.621000  15.15000 2.874000  -1.309000      3.299000  
1 1 1 10 34 10 o 6.567000 1.970000  5.587000 2.388000  7.547000 3.135000  -1.959000      3.941000  
1 1 1 10 34 11 f 9.313000 2.178000  7.075000 2.902000  11.55000 3.249000  -4.476000      4.357000  
1 1 1 10 34 12 o 8.673000 2.440000  9.086000 3.619000  8.261000 3.273000  0.8253000      4.880000  
1 1 1 10 34 13 o 7.166000 2.835000  7.166000 2.835000  ?        ?         ?              ?         
1 1 1 10 34 14 o 9.413000 2.282000  9.413000 2.282000  ?        ?         ?              ?         
1 1 1 10 34 15 o 10.28000 1.953000  11.05000 2.085000  9.517000 3.302000  1.536000       3.905000  
1 1 1 10 34 16 o 12.68000 1.784000  11.34000 2.035000  14.03000 2.930000  -2.684000      3.567000  
1 1 1 10 34 17 o 8.195000 1.999000  8.663000 2.437000  7.727000 3.170000  0.9361000      3.998000  
1 1 1 10 34 18 o 8.946000 2.081000  8.265000 2.462000  9.627000 3.355000  -1.362000      4.162000  
1 1 1 10 34 19 o 12.87000 1.835000  11.86000 1.943000  13.88000 3.113000  -2.016000      3.669000  
1 1 1 10 34 20 o 13.89000 1.700000  13.06000 1.807000  14.73000 2.881000  -1.677000      3.401000  
1 1 1 10 34 21 o 29.65000 0.9843000 30.07000 0.9439000 29.22000 1.728000  0.8558000      1.969000  
1 1 1 10 34 22 o 7.923000 2.042000  8.063000 2.517000  7.784000 3.215000  0.2788000      4.083000  
1 1 1 10 34 23 o 16.23000 1.580000  15.48000 1.742000  16.97000 2.636000  -1.483000      3.160000  
1 1 1 10 34 24 o 24.27000 1.288000  25.24000 1.550000  23.29000 2.058000  1.952000       2.576000  
1 1 1 10 34 25 o 8.451000 3.314000  ?        ?         8.451000 3.314000  ?              ?         
1 1 1 10 35 0  o 14.06000 2.113000  14.06000 2.113000  14.06000 2.113000  0.000000       0.000000  
1 1 1 10 35 1  o 6.173000 1.746000  4.749000 2.147000  7.597000 2.752000  -2.848000      3.491000  
1 1 1 10 35 2  o 5.228000 1.642000  4.973000 2.214000  5.483000 2.426000  -0.5101000     3.284000  
1 1 1 10 35 3  o 25.57000 1.875000  ?        ?         25.57000 1.875000  ?              ?         
1 1 1 10 35 4  o 9.693000 2.105000  8.128000 2.642000  11.26000 3.279000  -3.130000      4.211000  
1 1 1 10 35 5  o 14.96000 1.690000  15.51000 1.688000  14.41000 2.930000  1.103000       3.381000  
1 1 1 10 35 6  o 22.67000 1.159000  21.52000 1.332000  23.82000 1.896000  -2.300000      2.317000  
1 1 1 10 35 7  o 31.36000 1.010000  30.40000 1.128000  32.33000 1.675000  -1.932000      2.019000  
1 1 1 10 35 8  o 8.719000 2.152000  6.657000 2.695000  10.78000 3.355000  -4.124000      4.304000  
1 1 1 10 35 9  o 30.38000 1.128000  30.79000 1.436000  29.96000 1.740000  0.8322000      2.255000  
1 1 1 10 35 10 o 17.66000 1.540000  15.46000 1.955000  19.87000 2.381000  -4.402000      3.081000  
1 1 1 10 35 11 o 20.78000 1.738000  21.52000 2.525000  20.05000 2.388000  1.467000       3.476000  
1 1 1 10 35 12 o 11.81000 1.960000  11.81000 1.960000  ?        ?         ?              ?         
1 1 1 10 35 13 o 14.70000 1.721000  15.93000 1.440000  13.47000 3.125000  2.461000       3.441000  
1 1 1 10 35 14 f 8.652000 1.884000  10.24000 2.208000  7.065000 3.054000  3.173000       3.769000  
1 1 1 10 35 15 o 7.919000 2.069000  7.432000 2.487000  8.406000 3.307000  -0.9733000     4.138000  
1 1 1 10 35 16 o 7.022000 2.008000  5.302000 2.278000  8.743000 3.309000  -3.440000      4.017000  
1 1 1 10 35 17 o 25.09000 1.083000  26.43000 1.004000  23.75000 1.919000  2.674000       2.166000  
1 1 1 10 35 18 o 30.75000 0.9511000 29.19000 0.9400000 32.31000 1.654000  -3.116000      1.902000  
1 1 1 10 35 19 o 6.683000 1.948000  6.511000 2.478000  6.855000 3.007000  -0.3435000     3.897000  
1 1 1 10 35 20 o 6.631000 1.959000  4.222000 1.993000  9.039000 3.373000  -4.817000      3.918000  
1 1 1 10 35 21 o 6.523000 1.955000  5.415000 2.332000  7.631000 3.140000  -2.216000      3.911000  
1 1 1 10 35 22 o 18.75000 1.437000  19.95000 1.465000  17.55000 2.473000  2.402000       2.875000  
1 1 1 10 35 23 o 21.91000 1.371000  21.10000 1.849000  22.71000 2.025000  -1.612000      2.742000  
1 1 1 10 36 3  o 5.261000 2.295000  5.261000 2.295000  ?        ?         ?              ?         
1 1 1 10 36 4  o 10.85000 2.116000  10.24000 2.426000  11.46000 3.467000  -1.221000      4.232000  
1 1 1 10 36 5  o 26.69000 1.796000  ?        ?         26.69000 1.796000  ?              ?         
1 1 1 10 36 6  o 18.13000 1.350000  17.01000 1.539000  19.24000 2.219000  -2.228000      2.701000  
1 1 1 10 36 7  o 15.96000 1.576000  15.77000 1.708000  16.14000 2.649000  -0.3761000     3.152000  
1 1 1 10 36 8  o 12.96000 2.044000  13.22000 2.572000  12.70000 3.176000  0.5226000      4.087000  
1 1 1 10 36 9  o 6.271000 1.908000  6.649000 2.655000  5.893000 2.740000  0.7558000      3.815000  
1 1 1 10 36 10 o 8.415000 2.421000  8.772000 3.561000  8.058000 3.280000  0.7138000      4.841000  
1 1 1 10 36 11 o 13.74000 2.186000  13.74000 2.186000  ?        ?         ?              ?         
1 1 1 10 36 12 o 12.77000 2.043000  14.68000 1.973000  10.86000 3.578000  3.825000       4.086000  
1 1 1 10 36 13 o 8.462000 2.159000  8.621000 2.756000  8.303000 3.324000  0.3177000      4.318000  
1 1 1 10 36 14 o 7.201000 2.082000  7.101000 2.723000  7.301000 3.151000  -0.1991000     4.164000  
1 1 1 10 36 15 o 7.519000 2.110000  7.437000 2.733000  7.600000 3.214000  -0.1623000     4.219000  
1 1 1 10 36 16 o 6.207000 1.947000  5.839000 2.524000  6.576000 2.966000  -0.7370000     3.894000  
1 1 1 10 36 17 o 6.156000 1.930000  5.611000 2.475000  6.701000 2.961000  -1.090000      3.859000  
1 1 1 10 36 18 o 11.18000 2.123000  10.73000 2.632000  11.64000 3.331000  -0.9165000     4.245000  
1 1 1 10 36 19 f 9.220000 2.059000  10.77000 2.629000  7.673000 3.171000  3.095000       4.119000  
1 1 1 10 36 20 o 7.072000 2.015000  7.896000 2.837000  6.248000 2.861000  1.648000       4.029000  
1 1 1 10 36 21 o 28.36000 1.210000  29.66000 1.586000  27.06000 1.828000  2.600000       2.420000  
1 1 1 10 36 22 o 12.68000 3.210000  ?        ?         12.68000 3.210000  ?              ?         
1 1 1 10 37 8  o 11.13000 2.512000  11.13000 2.512000  ?        ?         ?              ?         
1 1 1 10 37 9  f 11.09000 3.461000  11.09000 3.461000  ?        ?         ?              ?         
1 1 1 10 37 10 o 6.695000 2.705000  6.695000 2.705000  ?        ?         ?              ?         
1 1 1 10 37 11 f 9.609000 2.031000  11.72000 2.503000  7.498000 3.199000  4.222000       4.062000  
1 1 1 10 37 12 o 20.24000 1.355000  19.42000 1.566000  21.06000 2.212000  -1.632000      2.710000  
1 1 1 10 37 13 o 15.84000 1.700000  16.67000 1.788000  15.01000 2.891000  1.656000       3.399000  
1 1 1 10 37 14 o 6.322000 1.952000  6.459000 2.670000  6.184000 2.848000  0.2754000      3.904000  
1 1 1 10 37 15 o 6.937000 2.066000  6.730000 2.743000  7.144000 3.090000  -0.4134000     4.132000  
1 1 1 10 37 16 o 23.21000 1.234000  23.49000 1.399000  22.92000 2.033000  0.5648000      2.468000  
1 1 1 10 37 17 o 13.13000 1.874000  13.45000 2.307000  12.81000 2.954000  0.6329000      3.748000  
1 1 1 10 37 18 o 6.141000 1.913000  5.639000 2.540000  6.643000 2.861000  -1.003000      3.826000  
1 1 1 10 37 19 o 7.186000 2.169000  6.819000 3.043000  7.553000 3.093000  -0.7334000     4.339000  
1 1 1 10 37 20 o 10.77000 2.398000  11.47000 3.535000  10.07000 3.240000  1.403000       4.795000  
1 1 1 10 37 21 o 24.55000 1.833000  ?        ?         24.55000 1.833000  ?              ?         
1 1 1 10 38 13 o 13.21000 3.304000  13.21000 3.304000  ?        ?         ?              ?         
1 1 1 10 38 14 f 16.97000 1.986000  16.97000 1.986000  ?        ?         ?              ?         
1 1 1 10 38 15 o 16.67000 2.849000  16.67000 2.849000  ?        ?         ?              ?         
1 1 1 10 38 16 o 17.60000 1.801000  18.98000 2.559000  16.23000 2.536000  2.756000       3.603000  
1 1 1 10 38 17 o 9.092000 2.158000  12.69000 3.435000  5.492000 2.612000  7.201000       4.316000  
1 1 1 11 0  1  o 380.3000 4.454000  380.3000 4.454000  380.3000 4.454000  0.000000       0.000000  
1 1 1 11 0  2  o 76.47000 1.373000  76.47000 1.373000  76.47000 1.373000  0.000000       0.000000  
1 1 1 11 0  3  o 29.68000 0.8062000 29.68000 0.8062000 29.68000 0.8062000 0.000000       0.000000  
1 1 1 11 0  4  o 198.9000 2.341000  198.9000 2.341000  198.9000 2.341000  0.000000       0.000000  
1 1 1 11 0  5  o 208.0000 2.446000  208.0000 2.446000  208.0000 2.446000  0.000000       0.000000  
1 1 1 11 0  6  o 214.8000 2.525000  214.8000 2.525000  214.8000 2.525000  0.000000       0.000000  
1 1 1 11 0  7  f 180.5000 2.127000  180.5000 2.127000  180.5000 2.127000  0.000000       0.000000  
1 1 1 11 0  8  f 66.51000 0.8762000 66.51000 0.8762000 66.51000 0.8762000 0.000000       0.000000  
1 1 1 11 0  9  o 140.1000 1.663000  140.1000 1.663000  140.1000 1.663000  0.000000       0.000000  
1 1 1 11 0  10 f 47.93000 0.7262000 47.93000 0.7262000 47.93000 0.7262000 0.000000       0.000000  
1 1 1 11 0  11 o 65.80000 0.8604000 65.80000 0.8604000 65.80000 0.8604000 0.000000       0.000000  
1 1 1 11 0  12 f 69.41000 0.8938000 69.41000 0.8938000 69.41000 0.8938000 0.000000       0.000000  
1 1 1 11 0  13 o 71.76000 0.9158000 71.76000 0.9158000 71.76000 0.9158000 0.000000       0.000000  
1 1 1 11 0  14 o 159.5000 1.886000  159.5000 1.886000  159.5000 1.886000  0.000000       0.000000  
1 1 1 11 0  15 o 281.3000 3.301000  281.3000 3.301000  281.3000 3.301000  0.000000       0.000000  
1 1 1 11 0  16 o 27.21000 0.8989000 27.21000 0.8989000 27.21000 0.8989000 0.000000       0.000000  
1 1 1 11 0  17 o 88.25000 1.087000  88.25000 1.087000  88.25000 1.087000  0.000000       0.000000  
1 1 1 11 0  18 o 18.17000 1.031000  18.17000 1.031000  18.17000 1.031000  0.000000       0.000000  
1 1 1 11 0  19 o 76.45000 0.9668000 76.45000 0.9668000 76.45000 0.9668000 0.000000       0.000000  
1 1 1 11 0  20 o 30.96000 1.097000  30.96000 1.097000  30.96000 1.097000  0.000000       0.000000  
1 1 1 11 0  21 o 201.9000 2.378000  201.9000 2.378000  201.9000 2.378000  0.000000       0.000000  
1 1 1 11 0  22 o 14.96000 1.340000  14.96000 1.340000  14.96000 1.340000  0.000000       0.000000  
1 1 1 11 0  23 o 97.16000 1.191000  97.16000 1.191000  97.16000 1.191000  0.000000       0.000000  
1 1 1 11 0  24 o 217.2000 2.558000  217.2000 2.558000  217.2000 2.558000  0.000000       0.000000  
1 1 1 11 0  25 o 30.00000 0.8142000 30.00000 0.8142000 30.00000 0.8142000 0.000000       0.000000  
1 1 1 11 0  26 o 77.35000 1.389000  77.35000 1.389000  77.35000 1.389000  0.000000       0.000000  
1 1 1 11 0  28 o 68.58000 1.274000  68.58000 1.274000  68.58000 1.274000  0.000000       0.000000  
1 1 1 11 0  29 o 82.10000 1.187000  82.10000 1.187000  82.10000 1.187000  0.000000       0.000000  
1 1 1 11 0  30 o 76.06000 1.385000  76.06000 1.385000  76.06000 1.385000  0.000000       0.000000  
1 1 1 11 0  31 o 2.949000 2.074000  2.949000 2.074000  2.949000 2.074000  0.000000       0.000000  
1 1 1 11 0  32 o 61.69000 1.015000  61.69000 1.015000  61.69000 1.015000  0.000000       0.000000  
1 1 1 11 0  33 o 31.51000 0.9602000 31.51000 0.9602000 31.51000 0.9602000 0.000000       0.000000  
1 1 1 11 0  34 o 15.40000 1.569000  15.40000 1.569000  15.40000 1.569000  0.000000       0.000000  
1 1 1 11 0  35 o 160.3000 1.904000  160.3000 1.904000  160.3000 1.904000  0.000000       0.000000  
1 1 1 11 0  36 o 23.77000 0.8626000 23.77000 0.8626000 23.77000 0.8626000 0.000000       0.000000  
1 1 1 11 0  37 o 50.36000 0.7472000 50.36000 0.7472000 50.36000 0.7472000 0.000000       0.000000  
1 1 1 11 0  38 o 18.05000 1.026000  18.05000 1.026000  18.05000 1.026000  0.000000       0.000000  
1 1 1 11 0  39 o 61.32000 0.8372000 61.32000 0.8372000 61.32000 0.8372000 0.000000       0.000000  
1 1 1 11 0  40 o 41.29000 0.8617000 41.29000 0.8617000 41.29000 0.8617000 0.000000       0.000000  
1 1 1 11 0  41 o 49.68000 0.7614000 49.68000 0.7614000 49.68000 0.7614000 0.000000       0.000000  
1 1 1 11 0  42 o 18.14000 1.094000  18.14000 1.094000  18.14000 1.094000  0.000000       0.000000  
1 1 1 11 0  43 o 18.27000 1.126000  18.27000 1.126000  18.27000 1.126000  0.000000       0.000000  
1 1 1 11 0  44 o 77.65000 1.002000  77.65000 1.002000  77.65000 1.002000  0.000000       0.000000  
1 1 1 11 0  45 o 79.25000 1.023000  79.25000 1.023000  79.25000 1.023000  0.000000       0.000000  
1 1 1 11 0  46 o 40.14000 1.046000  40.14000 1.046000  40.14000 1.046000  0.000000       0.000000  
1 1 1 11 0  47 o 12.34000 1.995000  12.34000 1.995000  12.34000 1.995000  0.000000       0.000000  
1 1 1 11 0  48 f 26.16000 1.393000  26.16000 1.393000  26.16000 1.393000  0.000000       0.000000  
1 1 1 11 0  49 o 5.682000 3.110000  5.682000 3.110000  5.682000 3.110000  0.000000       0.000000  
1 1 1 11 0  50 o 17.61000 1.263000  17.61000 1.263000  17.61000 1.263000  0.000000       0.000000  
1 1 1 11 0  51 o 16.56000 1.326000  16.56000 1.326000  16.56000 1.326000  0.000000       0.000000  
1 1 1 11 0  52 o 25.85000 0.9611000 25.85000 0.9611000 25.85000 0.9611000 0.000000       0.000000  
1 1 1 11 0  53 o 24.77000 0.9836000 24.77000 0.9836000 24.77000 0.9836000 0.000000       0.000000  
1 1 1 11 0  54 o 36.01000 0.8382000 36.01000 0.8382000 36.01000 0.8382000 0.000000       0.000000  
1 1 1 11 0  55 o 4.562000 2.743000  4.562000 2.743000  4.562000 2.743000  0.000000       0.000000  
1 1 1 11 0  56 o 22.99000 1.085000  22.99000 1.085000  22.99000 1.085000  0.000000       0.000000  
1 1 1 11 0  57 o 21.62000 1.157000  21.62000 1.157000  21.62000 1.157000  0.000000       0.000000  
1 1 1 11 0  58 o 5.913000 3.378000  5.913000 3.378000  5.913000 3.378000  0.000000       0.000000  
1 1 1 11 0  59 o 3.410000 2.393000  3.410000 2.393000  3.410000 2.393000  0.000000       0.000000  
1 1 1 11 1  0  o 93.48000 1.146000  93.48000 1.146000  93.48000 1.146000  0.000000       0.000000  
1 1 1 11 1  1  o 289.1000 2.398000  288.5000 3.383000  289.8000 3.399000  -1.327000      4.796000  
1 1 1 11 1  2  o 152.3000 1.476000  152.0000 2.084000  152.7000 2.091000  -0.6902000     2.952000  
1 1 1 11 1  3  o 78.22000 0.6977000 77.55000 0.9797000 78.90000 0.9936000 -1.356000      1.395000  
1 1 1 11 1  4  o 212.5000 1.767000  212.1000 2.494000  212.9000 2.504000  -0.8116000     3.534000  
1 1 1 11 1  5  o 236.9000 1.966000  237.3000 2.786000  236.4000 2.776000  0.9270000      3.933000  
1 1 1 11 1  6  o 157.7000 1.319000  157.6000 1.863000  157.9000 1.868000  -0.2911000     2.638000  
1 1 1 11 1  7  o 206.9000 1.720000  206.6000 2.429000  207.2000 2.437000  -0.5849000     3.441000  
1 1 1 11 1  8  o 164.6000 1.375000  165.9000 1.958000  163.4000 1.931000  2.416000       2.750000  
1 1 1 11 1  9  o 80.23000 0.7100000 81.18000 1.013000  79.27000 0.9954000 1.908000       1.420000  
1 1 1 11 1  10 o 86.40000 0.7538000 87.32000 1.077000  85.48000 1.055000  1.844000       1.508000  
1 1 1 11 1  11 o 121.6000 1.026000  121.6000 1.452000  121.5000 1.451000  0.1215000      2.052000  
1 1 1 11 1  12 o 109.5000 0.9303000 109.0000 1.311000  110.0000 1.320000  -0.9896000     1.861000  
1 1 1 11 1  13 o 13.20000 1.193000  13.17000 1.683000  13.22000 1.692000  -0.5866000E-01 2.387000  
1 1 1 11 1  14 o 171.0000 1.428000  172.1000 2.032000  170.0000 2.006000  2.095000       2.855000  
1 1 1 11 1  15 o 98.01000 0.8426000 98.52000 1.199000  97.50000 1.185000  1.023000       1.685000  
1 1 1 11 1  16 o 38.94000 0.4996000 38.51000 0.7070000 39.37000 0.7061000 -0.8630000     0.9993000 
1 1 1 11 1  17 o 108.4000 0.9242000 108.9000 1.314000  107.9000 1.300000  0.9286000      1.848000  
1 1 1 11 1  18 o 103.3000 0.8839000 103.5000 1.252000  103.1000 1.248000  0.3504000      1.768000  
1 1 1 11 1  19 o 50.00000 0.5273000 49.91000 0.7440000 50.08000 0.7474000 -0.1735000     1.055000  
1 1 1 11 1  20 o 60.30000 0.5793000 60.00000 0.8145000 60.59000 0.8240000 -0.5869000     1.159000  
1 1 1 11 1  21 o 69.29000 0.6899000 70.14000 0.9101000 68.44000 1.037000  1.707000       1.380000  
1 1 1 11 1  22 o 132.9000 1.157000  134.3000 1.432000  131.5000 1.817000  2.790000       2.313000  
1 1 1 11 1  23 o 34.36000 0.7709000 32.65000 1.236000  36.07000 0.9212000 -3.427000      1.542000  
1 1 1 11 1  24 o 206.4000 1.720000  205.1000 2.418000  207.7000 2.448000  -2.590000      3.441000  
1 1 1 11 1  25 o 155.7000 1.600000  155.9000 2.615000  155.5000 1.844000  0.4154000      3.200000  
1 1 1 11 1  26 o 71.81000 0.9348000 71.91000 1.318000  71.71000 1.326000  0.1980000      1.870000  
1 1 1 11 1  27 o 103.2000 1.249000  101.9000 1.741000  104.5000 1.793000  -2.602000      2.499000  
1 1 1 11 1  28 o 17.62000 1.299000  12.04000 2.038000  23.20000 1.610000  -11.15000      2.597000  
1 1 1 11 1  29 o 57.06000 0.7262000 55.67000 0.9396000 58.44000 1.107000  -2.763000      1.452000  
1 1 1 11 1  30 o 8.529000 1.770000  7.220000 2.922000  9.838000 1.997000  -2.618000      3.539000  
1 1 1 11 1  31 o 35.76000 0.6399000 36.60000 0.8653000 34.92000 0.9430000 1.676000       1.280000  
1 1 1 11 1  32 o 50.27000 0.6937000 50.61000 0.7998000 49.94000 1.134000  0.6673000      1.387000  
1 1 1 11 1  33 o 128.6000 1.092000  127.9000 1.536000  129.3000 1.552000  -1.368000      2.183000  
1 1 1 11 1  34 f 89.74000 0.7875000 89.77000 1.115000  89.71000 1.113000  0.5994000E-01  1.575000  
1 1 1 11 1  35 o 59.38000 0.6327000 60.53000 0.8303000 58.24000 0.9550000 2.289000       1.265000  
1 1 1 11 1  36 o 90.56000 0.7920000 90.62000 1.120000  90.49000 1.120000  0.1350000      1.584000  
1 1 1 11 1  37 o 84.83000 0.7500000 84.40000 1.056000  85.25000 1.065000  -0.8484000     1.500000  
1 1 1 11 1  38 o 12.26000 1.154000  11.46000 1.586000  13.05000 1.676000  -1.586000      2.307000  
1 1 1 11 1  39 o 59.22000 0.5800000 59.19000 0.8192000 59.25000 0.8213000 -0.5716000E-01 1.160000  
1 1 1 11 1  40 o 19.29000 0.7144000 18.10000 1.063000  20.47000 0.9546000 -2.366000      1.429000  
1 1 1 11 1  41 o 44.03000 0.5190000 44.30000 0.7375000 43.76000 0.7303000 0.5331000      1.038000  
1 1 1 11 1  42 o 56.98000 0.6282000 57.18000 0.9598000 56.78000 0.8108000 0.4032000      1.256000  
1 1 1 11 1  43 o 28.18000 0.5923000 27.60000 0.8525000 28.76000 0.8225000 -1.160000      1.185000  
1 1 1 11 1  44 o 16.92000 0.8696000 17.12000 1.231000  16.71000 1.229000  0.4091000      1.739000  
1 1 1 11 1  45 o 33.00000 0.6637000 33.21000 1.066000  32.79000 0.7911000 0.4204000      1.327000  
1 1 1 11 1  46 o 34.12000 0.6409000 34.29000 0.8677000 33.95000 0.9435000 0.3402000      1.282000  
1 1 1 11 1  47 o 33.50000 0.8659000 32.37000 1.005000  34.63000 1.410000  -2.255000      1.732000  
1 1 1 11 1  48 o 10.97000 1.694000  11.00000 2.367000  10.95000 2.423000  0.4215000E-01  3.388000  
1 1 1 11 1  49 o 31.00000 0.6898000 31.53000 0.9423000 30.47000 1.008000  1.062000       1.380000  
1 1 1 11 1  50 o 10.35000 1.607000  9.467000 2.278000  11.23000 2.267000  -1.764000      3.214000  
1 1 1 11 1  51 o 19.04000 0.8301000 18.66000 1.203000  19.42000 1.144000  -0.7536000     1.660000  
1 1 1 11 1  52 o 11.19000 1.422000  10.99000 2.068000  11.40000 1.953000  -0.4114000     2.844000  
1 1 1 11 1  53 o 17.87000 0.8976000 17.64000 1.284000  18.10000 1.255000  -0.4642000     1.795000  
1 1 1 11 1  54 o 12.32000 1.341000  13.00000 1.801000  11.65000 1.987000  1.351000       2.681000  
1 1 1 11 1  55 o 19.41000 0.8788000 18.64000 1.321000  20.17000 1.160000  -1.524000      1.758000  
1 1 1 11 1  56 o 22.04000 0.7966000 22.03000 1.142000  22.04000 1.111000  -0.3828000E-02 1.593000  
1 1 1 11 1  57 o 27.96000 0.7607000 27.93000 1.195000  27.99000 0.9410000 -0.5997000E-01 1.521000  
1 1 1 11 1  58 o 24.59000 0.8734000 25.11000 1.397000  24.08000 1.049000  1.029000       1.747000  
1 1 1 11 1  59 o 12.86000 2.424000  12.93000 3.745000  12.79000 3.078000  0.1387000      4.848000  
1 1 1 11 1  60 o 9.115000 2.401000  7.952000 3.348000  10.28000 3.443000  -2.327000      4.802000  
1 1 1 11 2  0  o 84.09000 1.045000  84.09000 1.045000  84.09000 1.045000  0.000000       0.000000  
1 1 1 11 2  1  o 78.33000 0.6982000 77.51000 0.9787000 79.16000 0.9961000 -1.651000      1.396000  
1 1 1 11 2  2  o 105.1000 0.8974000 105.5000 1.275000  104.6000 1.264000  0.9231000      1.795000  
1 1 1 11 2  3  o 101.1000 0.8674000 100.9000 1.224000  101.3000 1.230000  -0.4161000     1.735000  
1 1 1 11 2  4  o 238.8000 1.983000  237.6000 2.790000  240.0000 2.818000  -2.352000      3.965000  
1 1 1 11 2  5  f 135.5000 1.140000  135.5000 1.613000  135.6000 1.612000  -0.6233000E-01 2.280000  
1 1 1 11 2  6  o 78.14000 0.6960000 78.35000 0.9860000 77.92000 0.9826000 0.4299000      1.392000  
1 1 1 11 2  7  o 27.64000 0.6826000 28.21000 0.9728000 27.08000 0.9579000 1.126000       1.365000  
1 1 1 11 2  8  o 295.3000 2.450000  296.7000 3.480000  294.0000 3.449000  2.708000       4.900000  
1 1 1 11 2  9  o 115.2000 1.128000  115.8000 1.604000  114.6000 1.587000  1.230000       2.256000  
1 1 1 11 2  10 o 63.44000 0.5953000 63.87000 0.8475000 63.01000 0.8363000 0.8593000      1.191000  
1 1 1 11 2  11 o 134.1000 1.128000  135.4000 1.609000  132.9000 1.580000  2.540000       2.255000  
1 1 1 11 2  12 o 79.45000 0.7025000 80.25000 1.002000  78.64000 0.9845000 1.617000       1.405000  
1 1 1 11 2  13 o 118.0000 0.9983000 117.9000 1.412000  118.0000 1.412000  -0.8826000E-01 1.997000  
1 1 1 11 2  14 o 274.4000 2.277000  274.1000 3.217000  274.7000 3.224000  -0.6309000     4.554000  
1 1 1 11 2  15 o 133.5000 1.123000  133.8000 1.592000  133.1000 1.583000  0.6355000      2.246000  
1 1 1 11 2  16 o 95.54000 0.8230000 95.91000 1.169000  95.18000 1.159000  0.7333000      1.646000  
1 1 1 11 2  17 o 63.63000 0.5953000 63.99000 0.8467000 63.27000 0.8370000 0.7205000      1.191000  
1 1 1 11 2  18 o 48.88000 0.5644000 49.70000 0.8578000 48.06000 0.7337000 1.643000       1.129000  
1 1 1 11 2  19 o 165.2000 1.381000  164.4000 1.944000  165.9000 1.963000  -1.484000      2.762000  
1 1 1 11 2  20 o 49.63000 0.5731000 49.88000 0.8681000 49.38000 0.7485000 0.4991000      1.146000  
1 1 1 11 2  21 f 109.7000 0.9677000 108.9000 1.172000  110.5000 1.540000  -1.599000      1.935000  
1 1 1 11 2  22 o 84.45000 0.7704000 84.86000 0.9420000 84.04000 1.219000  0.8171000      1.541000  
1 1 1 11 2  23 o 131.8000 1.207000  130.4000 1.558000  133.1000 1.843000  -2.671000      2.413000  
1 1 1 11 2  24 o 113.4000 1.372000  111.1000 1.903000  115.6000 1.977000  -4.527000      2.744000  
1 1 1 11 2  25 o 83.63000 1.177000  86.83000 2.122000  80.42000 1.018000  6.411000       2.354000  
1 1 1 11 2  26 o 116.2000 1.068000  115.8000 1.609000  116.7000 1.405000  -0.9713000     2.136000  
1 1 1 11 2  27 o 57.59000 0.7044000 57.62000 0.8171000 57.56000 1.148000  0.6028000E-01  1.409000  
1 1 1 11 2  28 o 41.22000 0.8115000 39.51000 0.8713000 42.92000 1.369000  -3.409000      1.623000  
1 1 1 11 2  29 o 21.76000 0.8993000 20.90000 1.198000  22.62000 1.341000  -1.722000      1.799000  
1 1 1 11 2  30 o 44.59000 0.5304000 44.31000 0.7446000 44.87000 0.7555000 -0.5533000     1.061000  
1 1 1 11 2  31 o 89.06000 0.8455000 89.17000 1.277000  88.94000 1.109000  0.2240000      1.691000  
1 1 1 11 2  32 f 41.41000 0.8597000 40.84000 1.447000  41.98000 0.9286000 -1.148000      1.719000  
1 1 1 11 2  33 o 39.62000 0.5769000 38.57000 0.7422000 40.66000 0.8834000 -2.092000      1.154000  
1 1 1 11 2  34 o 47.69000 0.5621000 48.29000 0.7474000 47.09000 0.8397000 1.205000       1.124000  
1 1 1 11 2  35 o 93.92000 0.8166000 93.75000 1.153000  94.09000 1.156000  -0.3394000     1.633000  
1 1 1 11 2  36 o 70.86000 0.7060000 70.67000 0.9188000 71.05000 1.072000  -0.3817000     1.412000  
1 1 1 11 2  37 o 59.74000 0.6330000 58.32000 0.8053000 61.16000 0.9768000 -2.847000      1.266000  
1 1 1 11 2  38 o 24.80000 0.5828000 24.83000 0.8209000 24.76000 0.8275000 0.7161000E-01  1.166000  
1 1 1 11 2  39 o 65.42000 0.6164000 64.84000 0.8680000 66.01000 0.8756000 -1.165000      1.233000  
1 1 1 11 2  40 o 45.41000 0.5166000 45.01000 0.7285000 45.81000 0.7328000 -0.8001000     1.033000  
1 1 1 11 2  41 o 31.46000 0.5344000 31.85000 0.7654000 31.07000 0.7459000 0.7882000      1.069000  
1 1 1 11 2  42 o 31.12000 0.5460000 31.62000 0.7776000 30.62000 0.7667000 0.9986000      1.092000  
1 1 1 11 2  43 o 34.12000 0.5393000 34.48000 0.7740000 33.76000 0.7513000 0.7120000      1.079000  
1 1 1 11 2  44 o 28.19000 0.6889000 27.70000 1.121000  28.68000 0.8014000 -0.9703000     1.378000  
1 1 1 11 2  45 o 6.959000 1.523000  9.462000 2.306000  4.456000 1.991000  5.006000       3.046000  
1 1 1 11 2  46 o 22.99000 0.7465000 22.50000 1.010000  23.47000 1.099000  -0.9741000     1.493000  
1 1 1 11 2  47 o 25.05000 0.9210000 25.47000 1.140000  24.63000 1.447000  0.8346000      1.842000  
1 1 1 11 2  48 o 17.12000 0.9925000 16.22000 1.323000  18.02000 1.479000  -1.798000      1.985000  
1 1 1 11 2  49 o 5.912000 1.641000  6.556000 2.412000  5.267000 2.226000  1.289000       3.282000  
1 1 1 11 2  50 o 15.80000 1.137000  16.78000 1.510000  14.82000 1.701000  1.962000       2.275000  
1 1 1 11 2  51 o 22.67000 0.7961000 23.43000 1.016000  21.90000 1.226000  1.534000       1.592000  
1 1 1 11 2  52 o 23.77000 0.7037000 23.30000 1.041000  24.23000 0.9476000 -0.9277000     1.407000  
1 1 1 11 2  53 o 20.80000 0.7902000 20.95000 1.153000  20.66000 1.081000  0.2855000      1.580000  
1 1 1 11 2  54 o 28.57000 0.6556000 28.71000 0.9344000 28.42000 0.9199000 0.2927000      1.311000  
1 1 1 11 2  55 o 39.47000 0.5847000 38.74000 0.8353000 40.21000 0.8183000 -1.462000      1.169000  
1 1 1 11 2  56 o 19.66000 0.9539000 19.77000 1.487000  19.56000 1.195000  0.2132000      1.908000  
1 1 1 11 2  57 o 30.33000 0.7728000 30.79000 1.259000  29.88000 0.8969000 0.9117000      1.546000  
1 1 1 11 2  58 o 6.288000 1.818000  5.195000 2.422000  7.381000 2.713000  -2.185000      3.636000  
1 1 1 11 2  59 o 9.719000 2.339000  9.215000 3.578000  10.22000 3.015000  -1.008000      4.679000  
1 1 1 11 2  60 o 16.38000 2.066000  16.45000 3.175000  16.31000 2.643000  0.1390000      4.132000  
1 1 1 11 3  0  o 117.1000 1.402000  117.1000 1.402000  117.1000 1.402000  0.000000       0.000000  
1 1 1 11 3  1  o 116.1000 0.9842000 115.6000 1.385000  116.7000 1.399000  -1.187000      1.968000  
1 1 1 11 3  2  o 176.4000 1.470000  175.2000 2.065000  177.6000 2.094000  -2.443000      2.941000  
1 1 1 11 3  3  o 56.97000 0.7326000 62.11000 0.9651000 51.82000 1.103000  10.29000       1.465000  
1 1 1 11 3  4  o 123.5000 1.043000  124.0000 1.480000  123.0000 1.469000  1.034000       2.086000  
1 1 1 11 3  5  o 124.5000 1.051000  123.5000 1.474000  125.5000 1.498000  -2.010000      2.101000  
1 1 1 11 3  6  o 122.9000 1.038000  123.9000 1.478000  121.9000 1.457000  1.999000       2.076000  
1 1 1 11 3  7  o 251.5000 2.087000  252.5000 2.963000  250.5000 2.940000  1.928000       4.174000  
1 1 1 11 3  8  f 235.9000 1.959000  237.6000 2.790000  234.2000 2.752000  3.330000       3.919000  
1 1 1 11 3  9  o 165.3000 1.381000  166.7000 1.968000  164.0000 1.936000  2.679000       2.761000  
1 1 1 11 3  10 o 149.7000 1.253000  150.9000 1.786000  148.5000 1.758000  2.427000       2.506000  
1 1 1 11 3  11 o 125.3000 1.057000  126.2000 1.505000  124.4000 1.484000  1.782000       2.114000  
1 1 1 11 3  12 o 88.07000 0.7649000 88.75000 1.090000  87.39000 1.074000  1.367000       1.530000  
1 1 1 11 3  13 o 75.49000 0.6723000 75.43000 0.9521000 75.55000 0.9495000 -0.1163000     1.345000  
1 1 1 11 3  14 o 28.68000 0.5304000 27.98000 0.7692000 29.37000 0.7306000 -1.389000      1.061000  
1 1 1 11 3  15 o 87.83000 0.7639000 87.45000 1.077000  88.21000 1.083000  -0.7657000     1.528000  
1 1 1 11 3  16 o 113.9000 0.9663000 113.9000 1.367000  113.9000 1.367000  -0.2496000E-01 1.933000  
1 1 1 11 3  17 o 183.9000 1.533000  184.2000 2.171000  183.7000 2.166000  0.5405000      3.067000  
1 1 1 11 3  18 o 111.4000 0.9476000 111.3000 1.339000  111.4000 1.341000  -0.1271000     1.895000  
1 1 1 11 3  19 o 73.92000 0.6654000 74.70000 0.9473000 73.14000 0.9348000 1.569000       1.331000  
1 1 1 11 3  20 o 55.95000 0.5691000 56.49000 0.6976000 55.40000 0.8994000 1.100000       1.138000  
1 1 1 11 3  21 o 165.9000 1.630000  169.1000 1.786000  162.7000 2.727000  6.396000       3.260000  
1 1 1 11 3  22 o 153.0000 1.323000  154.8000 1.640000  151.2000 2.077000  3.571000       2.646000  
1 1 1 11 3  23 o 147.6000 1.603000  148.9000 2.496000  146.3000 2.013000  2.603000       3.207000  
1 1 1 11 3  24 o 4.482000 2.132000  ?        ?         4.482000 2.132000  ?              ?         
1 1 1 11 3  25 o 29.15000 0.5924000 28.82000 0.8938000 29.48000 0.7778000 -0.6588000     1.185000  
1 1 1 11 3  26 o 132.8000 1.210000  131.8000 1.574000  133.8000 1.840000  -1.936000      2.421000  
1 1 1 11 3  27 o 84.33000 0.8597000 83.73000 1.216000  84.93000 1.216000  -1.200000      1.719000  
1 1 1 11 3  28 o 47.73000 0.8886000 47.73000 0.8886000 ?        ?         ?              ?         
1 1 1 11 3  29 o 22.74000 0.7849000 22.33000 0.9521000 23.16000 1.248000  -0.8314000     1.570000  
1 1 1 11 3  30 o 99.75000 1.056000  99.59000 1.220000  99.92000 1.725000  -0.3258000     2.113000  
1 1 1 11 3  31 o 70.53000 0.6626000 70.01000 0.9310000 71.06000 0.9430000 -1.054000      1.325000  
1 1 1 11 3  32 o 45.87000 0.5906000 46.13000 0.8855000 45.61000 0.7817000 0.5249000      1.181000  
1 1 1 11 3  33 o 18.35000 1.020000  17.83000 1.616000  18.87000 1.244000  -1.048000      2.039000  
1 1 1 11 3  34 o 44.93000 0.7593000 44.38000 1.031000  45.48000 1.115000  -1.105000      1.519000  
1 1 1 11 3  35 o 13.36000 0.9766000 13.05000 1.426000  13.68000 1.334000  -0.6264000     1.953000  
1 1 1 11 3  36 o 81.88000 0.7834000 82.22000 1.033000  81.53000 1.178000  0.6858000      1.567000  
1 1 1 11 3  37 o 71.94000 0.6567000 72.32000 0.9343000 71.56000 0.9230000 0.7617000      1.313000  
1 1 1 11 3  38 o 37.60000 0.5046000 37.95000 0.7205000 37.26000 0.7065000 0.6936000      1.009000  
1 1 1 11 3  39 o 24.26000 0.5840000 23.80000 0.8515000 24.71000 0.7994000 -0.9054000     1.168000  
1 1 1 11 3  40 o 21.41000 0.6334000 21.81000 0.8971000 21.01000 0.8944000 0.7974000      1.267000  
1 1 1 11 3  41 o 19.85000 0.6827000 20.64000 0.9626000 19.07000 0.9683000 1.570000       1.365000  
1 1 1 11 3  42 o 51.58000 0.5470000 52.15000 0.7836000 51.01000 0.7635000 1.147000       1.094000  
1 1 1 11 3  43 o 61.06000 0.6581000 60.78000 1.010000  61.34000 0.8436000 -0.5667000     1.316000  
1 1 1 11 3  44 o 31.99000 0.5680000 32.01000 0.8463000 31.97000 0.7577000 0.4312000E-01  1.136000  
1 1 1 11 3  45 f 31.50000 0.6088000 30.96000 0.8078000 32.03000 0.9110000 -1.076000      1.218000  
1 1 1 11 3  46 o 19.73000 0.9313000 18.97000 1.434000  20.49000 1.188000  -1.522000      1.863000  
1 1 1 11 3  47 o 8.897000 1.581000  10.36000 2.128000  7.436000 2.340000  2.923000       3.163000  
1 1 1 11 3  48 o 6.441000 1.703000  5.451000 2.265000  7.431000 2.543000  -1.981000      3.405000  
1 1 1 11 3  49 o 32.87000 0.6035000 33.56000 0.8272000 32.18000 0.8790000 1.384000       1.207000  
1 1 1 11 3  50 o 10.76000 1.533000  10.91000 2.309000  10.61000 2.015000  0.2961000      3.065000  
1 1 1 11 3  51 o 9.238000 1.782000  9.661000 2.485000  8.815000 2.554000  0.8454000      3.563000  
1 1 1 11 3  52 o 19.14000 0.8346000 18.60000 1.235000  19.67000 1.123000  -1.071000      1.669000  
1 1 1 11 3  53 o 8.235000 1.700000  8.680000 2.398000  7.790000 2.410000  0.8903000      3.400000  
1 1 1 11 3  54 o 29.47000 0.6380000 30.68000 0.8972000 28.26000 0.9074000 2.415000       1.276000  
1 1 1 11 3  55 o 47.01000 0.5899000 47.37000 0.8350000 46.64000 0.8335000 0.7337000      1.180000  
1 1 1 11 3  56 o 19.35000 1.034000  19.85000 1.646000  18.85000 1.252000  0.9965000      2.068000  
1 1 1 11 3  57 o 31.35000 0.7484000 31.04000 1.210000  31.65000 0.8807000 -0.6090000     1.497000  
1 1 1 11 3  58 o 14.87000 2.070000  11.96000 3.868000  17.78000 1.476000  -5.822000      4.140000  
1 1 1 11 3  59 o 10.87000 2.226000  12.17000 3.550000  9.569000 2.687000  2.599000       4.452000  
1 1 1 11 3  60 o 30.82000 1.263000  30.14000 1.918000  31.49000 1.644000  -1.355000      2.526000  
1 1 1 11 4  0  o 132.6000 1.579000  132.6000 1.579000  132.6000 1.579000  0.000000       0.000000  
1 1 1 11 4  1  o 209.9000 1.745000  209.2000 2.460000  210.6000 2.476000  -1.379000      3.490000  
1 1 1 11 4  2  o 230.9000 1.917000  231.4000 2.717000  230.4000 2.705000  0.9752000      3.834000  
1 1 1 11 4  3  o 85.51000 1.059000  85.94000 1.504000  85.08000 1.490000  0.8633000      2.118000  
1 1 1 11 4  4  o 375.0000 3.109000  374.4000 4.390000  375.6000 4.404000  -1.140000      6.218000  
1 1 1 11 4  5  o 181.0000 1.629000  179.6000 2.444000  182.4000 2.155000  -2.806000      3.259000  
1 1 1 11 4  6  o 145.3000 1.219000  146.3000 1.736000  144.3000 1.711000  2.084000       2.437000  
1 1 1 11 4  7  o 129.3000 1.089000  129.3000 1.540000  129.4000 1.540000  -0.7129000E-01 2.178000  
1 1 1 11 4  8  o 128.4000 1.081000  129.2000 1.539000  127.5000 1.519000  1.740000       2.162000  
1 1 1 11 4  9  o 80.26000 0.7092000 80.64000 1.008000  79.89000 0.9978000 0.7437000      1.418000  
1 1 1 11 4  10 o 230.0000 1.911000  230.1000 2.704000  229.8000 2.700000  0.2586000      3.822000  
1 1 1 11 4  11 o 62.61000 0.6826000 61.11000 0.9540000 64.11000 0.9766000 -2.993000      1.365000  
1 1 1 11 4  12 o 27.39000 0.5403000 27.81000 0.7810000 26.97000 0.7468000 0.8445000      1.081000  
1 1 1 11 4  13 o 119.8000 1.012000  120.4000 1.439000  119.2000 1.424000  1.206000       2.025000  
1 1 1 11 4  14 o 97.44000 0.8364000 97.41000 1.184000  97.47000 1.182000  -0.5073000E-01 1.673000  
1 1 1 11 4  15 o 256.4000 2.131000  256.8000 3.016000  256.1000 3.010000  0.6422000      4.261000  
1 1 1 11 4  16 o 148.2000 1.242000  148.9000 1.764000  147.5000 1.749000  1.373000       2.484000  
1 1 1 11 4  17 o 73.08000 0.6576000 73.35000 0.9320000 72.82000 0.9279000 0.5331000      1.315000  
1 1 1 11 4  18 o 67.37000 0.6715000 66.24000 0.8666000 68.50000 1.026000  -2.259000      1.343000  
1 1 1 11 4  19 o 176.8000 1.806000  177.7000 2.096000  175.9000 2.942000  1.805000       3.612000  
1 1 1 11 4  20 o 32.46000 0.5735000 34.47000 0.7556000 30.45000 0.8630000 4.029000       1.147000  
1 1 1 11 4  21 o 150.8000 1.365000  151.2000 1.788000  150.4000 2.063000  0.7915000      2.730000  
1 1 1 11 4  22 o 49.86000 0.6198000 50.44000 0.8707000 49.28000 0.8823000 1.156000       1.240000  
1 1 1 11 4  23 f 93.83000 1.051000  95.48000 1.352000  92.18000 1.610000  3.300000       2.103000  
1 1 1 11 4  24 o 152.4000 1.478000  153.1000 2.098000  151.7000 2.081000  1.473000       2.955000  
1 1 1 11 4  25 o 22.44000 0.6602000 20.48000 1.020000  24.40000 0.8384000 -3.915000      1.320000  
1 1 1 11 4  26 o 49.13000 0.6189000 48.17000 0.8888000 50.08000 0.8616000 -1.916000      1.238000  
1 1 1 11 4  27 o 60.44000 0.6811000 59.47000 0.9671000 61.41000 0.9593000 -1.940000      1.362000  
1 1 1 11 4  28 o 157.6000 1.321000  157.1000 1.862000  158.0000 1.874000  -0.9300000     2.641000  
1 1 1 11 4  29 f 45.85000 0.6327000 44.66000 0.8947000 47.05000 0.8949000 -2.387000      1.265000  
1 1 1 11 4  30 o 32.67000 0.6697000 32.59000 0.7896000 32.76000 1.082000  -0.1762000     1.339000  
1 1 1 11 4  31 o 75.66000 0.7472000 75.34000 0.9847000 75.98000 1.124000  -0.6466000     1.494000  
1 1 1 11 4  32 o 73.94000 0.7421000 73.51000 0.9606000 74.38000 1.131000  -0.8757000     1.484000  
1 1 1 11 4  33 o 41.96000 0.6479000 42.07000 1.066000  41.86000 0.7361000 0.2055000      1.296000  
1 1 1 11 4  34 o 69.64000 0.7423000 70.99000 1.059000  68.30000 1.041000  2.689000       1.485000  
1 1 1 11 4  35 o 42.47000 0.6020000 42.64000 0.8633000 42.31000 0.8392000 0.3267000      1.204000  
1 1 1 11 4  36 o 21.25000 0.7576000 21.48000 1.240000  21.03000 0.8699000 0.4492000      1.515000  
1 1 1 11 4  37 o 23.49000 0.5866000 23.20000 0.8573000 23.78000 0.8010000 -0.5767000     1.173000  
1 1 1 11 4  38 o 63.18000 0.6463000 63.24000 0.8520000 63.13000 0.9721000 0.1085000      1.293000  
1 1 1 11 4  39 o 47.59000 0.5239000 47.32000 0.7477000 47.87000 0.7341000 -0.5576000     1.048000  
1 1 1 11 4  40 o 43.81000 0.5114000 44.05000 0.7317000 43.58000 0.7146000 0.4698000      1.023000  
1 1 1 11 4  41 o 28.13000 0.5459000 28.19000 0.7893000 28.07000 0.7543000 0.1191000      1.092000  
1 1 1 11 4  42 o 15.25000 0.9827000 15.04000 1.582000  15.46000 1.166000  -0.4237000     1.965000  
1 1 1 11 4  43 o 34.28000 0.6316000 33.77000 1.032000  34.79000 0.7292000 -1.026000      1.263000  
1 1 1 11 4  44 o 4.738000 1.451000  4.248000 1.944000  5.228000 2.155000  -0.9805000     2.902000  
1 1 1 11 4  45 f 20.28000 0.8454000 19.88000 1.237000  20.68000 1.152000  -0.8029000     1.691000  
1 1 1 11 4  46 o 37.00000 0.6102000 36.73000 0.9575000 37.28000 0.7567000 -0.5498000     1.220000  
1 1 1 11 4  47 o 34.36000 0.6196000 34.72000 0.9636000 34.01000 0.7794000 0.7018000      1.239000  
1 1 1 11 4  48 o 14.43000 0.9975000 14.62000 1.425000  14.23000 1.396000  0.3881000      1.995000  
1 1 1 11 4  49 o 22.59000 0.7944000 22.64000 1.049000  22.55000 1.193000  0.9003000E-01  1.589000  
1 1 1 11 4  50 o 5.986000 1.572000  7.764000 2.455000  4.208000 1.964000  3.556000       3.144000  
1 1 1 11 4  51 o 48.26000 0.6115000 48.47000 0.9270000 48.05000 0.7976000 0.4133000      1.223000  
1 1 1 11 4  52 o 15.83000 1.150000  16.89000 1.515000  14.76000 1.730000  2.135000       2.299000  
1 1 1 11 4  53 o 26.38000 0.6653000 26.76000 0.9518000 26.00000 0.9297000 0.7588000      1.331000  
1 1 1 11 4  54 o 22.25000 0.7740000 22.63000 1.115000  21.87000 1.074000  0.7577000      1.548000  
1 1 1 11 4  55 o 18.26000 1.151000  17.44000 1.952000  19.08000 1.219000  -1.637000      2.301000  
1 1 1 11 4  56 o 12.32000 1.623000  13.44000 2.529000  11.20000 2.035000  2.240000       3.246000  
1 1 1 11 4  57 o 23.48000 1.339000  24.74000 2.388000  22.21000 1.213000  2.524000       2.679000  
1 1 1 11 4  58 o 11.64000 2.198000  11.56000 3.743000  11.71000 2.305000  -0.1523000     4.396000  
1 1 1 11 4  59 o 24.37000 1.392000  23.14000 2.508000  25.60000 1.206000  -2.467000      2.783000  
1 1 1 11 4  60 o 7.195000 2.159000  8.746000 3.489000  5.644000 2.543000  3.102000       4.317000  
1 1 1 11 5  0  o 300.6000 3.524000  300.6000 3.524000  300.6000 3.524000  0.000000       0.000000  
1 1 1 11 5  1  o 73.48000 1.323000  73.48000 1.323000  ?        ?         ?              ?         
1 1 1 11 5  2  o 137.4000 1.154000  137.6000 1.633000  137.3000 1.630000  0.3570000      2.307000  
1 1 1 11 5  3  o 121.0000 1.022000  120.4000 1.439000  121.5000 1.451000  -1.081000      2.044000  
1 1 1 11 5  4  o 114.5000 0.9714000 115.5000 1.383000  113.5000 1.364000  1.995000       1.943000  
1 1 1 11 5  5  f 264.0000 2.191000  263.1000 3.087000  264.9000 3.109000  -1.756000      4.381000  
1 1 1 11 5  6  o 95.30000 0.9491000 96.42000 1.355000  94.19000 1.329000  2.232000       1.898000  
1 1 1 11 5  7  o 38.16000 0.5466000 38.92000 0.8264000 37.40000 0.7158000 1.518000       1.093000  
1 1 1 11 5  8  o 83.95000 0.7922000 85.81000 1.059000  82.09000 1.178000  3.726000       1.584000  
1 1 1 11 5  9  o 28.51000 0.6463000 29.11000 0.9093000 27.91000 0.9186000 1.197000       1.293000  
1 1 1 11 5  10 f 218.6000 1.817000  218.8000 2.573000  218.3000 2.567000  0.5118000      3.635000  
1 1 1 11 5  11 o 109.9000 0.9345000 110.5000 1.329000  109.4000 1.314000  1.166000       1.869000  
1 1 1 11 5  12 o 25.55000 0.5596000 25.12000 0.8139000 25.98000 0.7682000 -0.8586000     1.119000  
1 1 1 11 5  13 o 73.83000 0.6608000 74.35000 0.9423000 73.31000 0.9268000 1.035000       1.322000  
1 1 1 11 5  14 o 52.88000 0.5320000 53.16000 0.7605000 52.60000 0.7442000 0.5614000      1.064000  
1 1 1 11 5  15 f 182.9000 1.524000  184.1000 2.169000  181.6000 2.141000  2.474000       3.048000  
1 1 1 11 5  16 o 69.68000 0.6341000 69.13000 0.8915000 70.23000 0.9021000 -1.103000      1.268000  
1 1 1 11 5  17 o 88.16000 0.8261000 88.65000 1.089000  87.68000 1.243000  0.9701000      1.652000  
1 1 1 11 5  18 o 52.41000 0.6078000 52.23000 0.8519000 52.60000 0.8673000 -0.3688000     1.216000  
1 1 1 11 5  19 o 131.4000 1.143000  131.2000 1.397000  131.5000 1.810000  -0.3274000     2.287000  
1 1 1 11 5  20 o 45.77000 0.5543000 45.34000 0.7214000 46.20000 0.8417000 -0.8556000     1.109000  
1 1 1 11 5  21 o 132.8000 1.293000  131.1000 1.803000  134.5000 1.853000  -3.403000      2.586000  
1 1 1 11 5  22 o 17.40000 1.391000  13.73000 2.491000  21.06000 1.239000  -7.334000      2.782000  
1 1 1 11 5  23 o 80.24000 0.7795000 79.39000 1.003000  81.09000 1.193000  -1.703000      1.559000  
1 1 1 11 5  24 o 68.82000 0.6648000 66.95000 0.7893000 70.69000 1.070000  -3.737000      1.330000  
1 1 1 11 5  25 o 111.0000 1.094000  110.3000 1.543000  111.8000 1.553000  -1.422000      2.189000  
1 1 1 11 5  26 o 101.9000 1.012000  101.5000 1.431000  102.4000 1.432000  -0.8648000     2.024000  
1 1 1 11 5  27 f 117.0000 0.9944000 117.3000 1.410000  116.6000 1.402000  0.6664000      1.989000  
1 1 1 11 5  28 o 21.73000 0.8254000 21.66000 1.230000  21.79000 1.102000  -0.1362000     1.651000  
1 1 1 11 5  29 o 125.6000 1.065000  124.8000 1.498000  126.3000 1.512000  -1.478000      2.129000  
1 1 1 11 5  30 o 142.3000 1.300000  140.4000 1.676000  144.2000 1.987000  -3.779000      2.600000  
1 1 1 11 5  31 f 90.07000 0.9690000 91.03000 1.138000  89.10000 1.569000  1.935000       1.938000  
1 1 1 11 5  32 o 88.85000 0.8425000 88.17000 1.102000  89.52000 1.275000  -1.357000      1.685000  
1 1 1 11 5  33 o 36.63000 0.5097000 36.42000 0.7317000 36.84000 0.7097000 -0.4190000     1.019000  
1 1 1 11 5  34 o 62.40000 0.6844000 61.59000 0.9537000 63.21000 0.9818000 -1.613000      1.369000  
1 1 1 11 5  35 o 8.986000 1.494000  10.29000 1.944000  7.678000 2.269000  2.616000       2.988000  
1 1 1 11 5  36 o 37.58000 0.5405000 37.86000 0.7116000 37.30000 0.8137000 0.5596000      1.081000  
1 1 1 11 5  37 o 39.56000 0.4968000 38.90000 0.7112000 40.21000 0.6939000 -1.310000      0.9936000 
1 1 1 11 5  38 o 57.24000 0.6932000 57.66000 1.141000  56.82000 0.7874000 0.8427000      1.386000  
1 1 1 11 5  39 o 29.50000 0.5284000 30.91000 0.7508000 28.08000 0.7436000 2.834000       1.057000  
1 1 1 11 5  40 o 13.48000 1.025000  13.58000 1.378000  13.38000 1.518000  0.1987000      2.050000  
1 1 1 11 5  41 o 34.74000 0.5730000 34.98000 0.8962000 34.50000 0.7142000 0.4785000      1.146000  
1 1 1 11 5  42 o 42.07000 0.6298000 42.09000 1.032000  42.06000 0.7219000 0.2222000E-01  1.260000  
1 1 1 11 5  43 o 32.45000 0.5363000 31.73000 0.7822000 33.16000 0.7339000 -1.430000      1.073000  
1 1 1 11 5  44 o 36.85000 0.7212000 37.22000 0.9113000 36.49000 1.118000  0.7318000      1.442000  
1 1 1 11 5  45 o 12.42000 1.121000  12.03000 1.699000  12.82000 1.464000  -0.7916000     2.242000  
1 1 1 11 5  46 o 20.59000 0.7235000 20.59000 1.043000  20.59000 1.003000  0.2480000E-03  1.447000  
1 1 1 11 5  47 o 18.12000 0.8022000 18.06000 1.165000  18.19000 1.104000  -0.1327000     1.604000  
1 1 1 11 5  48 o 35.50000 0.5491000 35.23000 0.7889000 35.77000 0.7638000 -0.5420000     1.098000  
1 1 1 11 5  49 o 22.92000 0.7926000 23.42000 1.228000  22.41000 1.002000  1.011000       1.585000  
1 1 1 11 5  50 o 17.93000 0.9641000 19.26000 1.119000  16.61000 1.570000  2.645000       1.928000  
1 1 1 11 5  51 o 6.366000 1.693000  6.862000 2.441000  5.869000 2.347000  0.9931000      3.386000  
1 1 1 11 5  52 o 20.39000 0.8412000 20.68000 1.251000  20.10000 1.125000  0.5884000      1.682000  
1 1 1 11 5  53 o 17.10000 1.016000  16.36000 1.392000  17.85000 1.479000  -1.487000      2.031000  
1 1 1 11 5  54 o 32.94000 0.7350000 33.20000 1.194000  32.68000 0.8568000 0.5187000      1.470000  
1 1 1 11 5  55 o 5.374000 1.683000  5.853000 2.594000  4.894000 2.145000  0.9583000      3.366000  
1 1 1 11 5  56 o 30.88000 1.142000  30.82000 2.058000  30.94000 0.9914000 -0.1202000     2.284000  
1 1 1 11 5  57 o 36.38000 1.063000  35.73000 1.896000  37.04000 0.9606000 -1.310000      2.125000  
1 1 1 11 5  58 o 13.84000 2.109000  15.42000 3.544000  12.25000 2.288000  3.167000       4.218000  
1 1 1 11 5  59 o 29.38000 1.257000  28.13000 2.205000  30.63000 1.205000  -2.497000      2.513000  
1 1 1 11 5  60 o 8.835000 2.446000  7.553000 3.354000  10.12000 3.561000  -2.564000      4.891000  
1 1 1 11 6  0  o 132.0000 1.572000  132.0000 1.572000  132.0000 1.572000  0.000000       0.000000  
1 1 1 11 6  1  o 125.3000 1.058000  125.6000 1.498000  124.9000 1.493000  0.7167000      2.115000  
1 1 1 11 6  2  o 89.32000 0.7756000 89.27000 1.095000  89.37000 1.099000  -0.1020000     1.551000  
1 1 1 11 6  3  o 50.80000 0.5276000 51.03000 0.7429000 50.57000 0.7495000 0.4642000      1.055000  
1 1 1 11 6  4  o 67.90000 0.6219000 68.47000 0.8830000 67.34000 0.8760000 1.128000       1.244000  
1 1 1 11 6  5  o 48.08000 0.5182000 48.78000 0.7341000 47.38000 0.7316000 1.395000       1.036000  
1 1 1 11 6  6  o 109.5000 0.9314000 109.9000 1.321000  109.2000 1.314000  0.6631000      1.863000  
1 1 1 11 6  7  o 52.17000 0.5346000 53.26000 0.7615000 51.08000 0.7505000 2.183000       1.069000  
1 1 1 11 6  8  o 60.78000 0.5780000 62.14000 0.8272000 59.42000 0.8076000 2.723000       1.156000  
1 1 1 11 6  9  o 52.67000 0.5331000 52.78000 0.7563000 52.55000 0.7517000 0.2249000      1.066000  
1 1 1 11 6  10 o 103.4000 0.8841000 102.7000 1.242000  104.1000 1.258000  -1.372000      1.768000  
1 1 1 11 6  11 o 102.8000 0.8787000 103.9000 1.255000  101.7000 1.230000  2.195000       1.757000  
1 1 1 11 6  12 o 84.19000 0.7359000 84.62000 1.047000  83.76000 1.034000  0.8582000      1.472000  
1 1 1 11 6  13 o 153.4000 1.284000  153.4000 1.815000  153.5000 1.817000  -0.6029000E-01 2.568000  
1 1 1 11 6  14 o 51.43000 0.5641000 50.90000 0.7406000 51.96000 0.8510000 -1.059000      1.128000  
1 1 1 11 6  15 o 117.4000 1.073000  119.6000 1.431000  115.2000 1.600000  4.358000       2.147000  
1 1 1 11 6  16 o 108.8000 0.9995000 109.5000 1.517000  108.1000 1.302000  1.459000       1.999000  
1 1 1 11 6  17 o 55.08000 0.5880000 54.69000 0.7662000 55.47000 0.8922000 -0.7848000     1.176000  
1 1 1 11 6  18 o 128.5000 1.116000  129.5000 1.377000  127.5000 1.757000  2.010000       2.233000  
1 1 1 11 6  19 o 72.44000 0.7085000 71.77000 0.9174000 73.10000 1.080000  -1.332000      1.417000  
1 1 1 11 6  20 o 117.3000 1.149000  118.5000 1.637000  116.1000 1.613000  2.376000       2.298000  
1 1 1 11 6  21 o 154.1000 1.492000  152.3000 2.083000  155.9000 2.135000  -3.565000      2.983000  
1 1 1 11 6  22 o 58.31000 0.7444000 60.48000 0.9629000 56.14000 1.135000  4.340000       1.489000  
1 1 1 11 6  23 o 140.8000 1.222000  142.1000 1.511000  139.4000 1.920000  2.751000       2.443000  
1 1 1 11 6  24 o 92.72000 0.9882000 93.75000 1.157000  91.69000 1.603000  2.058000       1.976000  
1 1 1 11 6  25 o 43.83000 0.6945000 43.14000 0.8941000 44.53000 1.063000  -1.395000      1.389000  
1 1 1 11 6  26 o 95.70000 0.8272000 95.08000 1.164000  96.33000 1.175000  -1.246000      1.654000  
1 1 1 11 6  27 o 140.2000 1.181000  139.6000 1.663000  140.9000 1.677000  -1.284000      2.362000  
1 1 1 11 6  28 o 115.5000 1.066000  114.8000 1.386000  116.2000 1.621000  -1.350000      2.133000  
1 1 1 11 6  29 o 150.0000 1.262000  149.7000 1.782000  150.4000 1.787000  -0.6918000     2.524000  
1 1 1 11 6  30 o 37.77000 0.5578000 37.00000 0.8057000 38.55000 0.7716000 -1.554000      1.116000  
1 1 1 11 6  31 o 88.43000 0.8493000 88.06000 1.105000  88.80000 1.290000  -0.7421000     1.699000  
1 1 1 11 6  32 o 75.76000 0.8398000 75.23000 0.9686000 76.29000 1.372000  -1.067000      1.680000  
1 1 1 11 6  33 o 40.95000 0.5279000 40.24000 0.7069000 41.66000 0.7842000 -1.414000      1.056000  
1 1 1 11 6  34 f 58.87000 0.6130000 58.48000 0.9176000 59.26000 0.8130000 -0.7777000     1.226000  
1 1 1 11 6  35 o 54.69000 0.6347000 53.53000 0.8781000 55.85000 0.9166000 -2.316000      1.269000  
1 1 1 11 6  36 f 46.39000 0.5936000 47.31000 0.8318000 45.47000 0.8472000 1.848000       1.187000  
1 1 1 11 6  37 o 27.27000 0.5780000 28.40000 0.7570000 26.15000 0.8736000 2.250000       1.156000  
1 1 1 11 6  38 o 36.27000 0.4973000 36.00000 0.7166000 36.54000 0.6896000 -0.5389000     0.9945000 
1 1 1 11 6  39 o 12.26000 1.026000  11.65000 1.569000  12.87000 1.323000  -1.229000      2.053000  
1 1 1 11 6  40 o 28.34000 0.9562000 27.82000 1.762000  28.85000 0.7429000 -1.036000      1.912000  
1 1 1 11 6  41 o 32.32000 0.6401000 32.50000 1.053000  32.15000 0.7279000 0.3522000      1.280000  
1 1 1 11 6  42 o 22.55000 0.6791000 22.64000 0.9261000 22.46000 0.9935000 0.1780000      1.358000  
1 1 1 11 6  43 o 31.80000 0.6307000 32.87000 0.9286000 30.73000 0.8536000 2.138000       1.261000  
1 1 1 11 6  44 o 12.67000 1.100000  13.25000 1.585000  12.08000 1.526000  1.168000       2.200000  
1 1 1 11 6  45 o 9.418000 1.460000  8.898000 2.209000  9.938000 1.908000  -1.040000      2.919000  
1 1 1 11 6  46 o 25.97000 0.6187000 25.47000 0.9038000 26.48000 0.8452000 -1.010000      1.237000  
1 1 1 11 6  47 o 23.84000 0.6497000 23.56000 0.9429000 24.12000 0.8942000 -0.5569000     1.299000  
1 1 1 11 6  48 o 6.164000 1.637000  6.624000 2.371000  5.703000 2.256000  0.9213000      3.273000  
1 1 1 11 6  49 o 36.84000 0.5532000 36.38000 0.7877000 37.30000 0.7770000 -0.9148000     1.106000  
1 1 1 11 6  50 o 13.86000 1.209000  14.60000 1.469000  13.12000 1.921000  1.484000       2.418000  
1 1 1 11 6  51 o 11.86000 1.619000  10.96000 2.519000  12.77000 2.037000  -1.816000      3.239000  
1 1 1 11 6  52 o 5.426000 1.599000  6.244000 2.418000  4.608000 2.093000  1.635000       3.198000  
1 1 1 11 6  53 o 19.58000 1.044000  19.91000 1.729000  19.25000 1.170000  0.6510000      2.088000  
1 1 1 11 6  54 f 5.635000 1.726000  5.003000 2.347000  6.266000 2.532000  -1.263000      3.452000  
1 1 1 11 6  55 o 20.64000 1.442000  20.61000 2.597000  20.66000 1.254000  -0.4130000E-01 2.884000  
1 1 1 11 6  56 o 14.16000 2.018000  12.59000 3.686000  15.74000 1.643000  -3.148000      4.035000  
1 1 1 11 6  57 o 25.24000 1.260000  26.00000 2.245000  24.49000 1.146000  1.504000       2.521000  
1 1 1 11 6  58 o 6.481000 2.065000  7.111000 3.254000  5.850000 2.545000  1.261000       4.131000  
1 1 1 11 6  59 o 7.489000 2.294000  7.524000 3.306000  7.455000 3.182000  0.6892000E-01  4.589000  
1 1 1 11 6  60 o 22.44000 2.359000  ?        ?         22.44000 2.359000  ?              ?         
1 1 1 11 6  61 o 10.36000 3.782000  ?        ?         10.36000 3.782000  ?              ?         
1 1 1 11 7  0  o 40.00000 0.7134000 40.00000 0.7134000 40.00000 0.7134000 0.000000       0.000000  
1 1 1 11 7  1  o 41.49000 0.7044000 41.24000 0.9770000 41.74000 1.015000  -0.5085000     1.409000  
1 1 1 11 7  2  o 217.1000 1.805000  216.0000 2.541000  218.1000 2.563000  -2.085000      3.609000  
1 1 1 11 7  3  o 188.8000 1.573000  188.3000 2.218000  189.3000 2.230000  -0.9769000     3.145000  
1 1 1 11 7  4  o 67.81000 0.8849000 68.39000 1.266000  67.22000 1.236000  1.167000       1.770000  
1 1 1 11 7  5  o 75.07000 0.6712000 75.35000 0.9516000 74.78000 0.9467000 0.5647000      1.342000  
1 1 1 11 7  6  o 117.3000 0.9931000 118.3000 1.415000  116.4000 1.394000  1.906000       1.986000  
1 1 1 11 7  7  f 35.82000 0.5567000 35.48000 0.8492000 36.15000 0.7200000 -0.6719000     1.113000  
1 1 1 11 7  8  o 217.2000 1.807000  216.2000 2.542000  218.3000 2.568000  -2.169000      3.613000  
1 1 1 11 7  9  o 93.09000 0.8686000 93.83000 1.146000  92.36000 1.305000  1.476000       1.737000  
1 1 1 11 7  10 o 53.54000 0.5344000 53.29000 0.7529000 53.78000 0.7586000 -0.4929000     1.069000  
1 1 1 11 7  11 o 43.17000 0.4951000 44.02000 0.7065000 42.32000 0.6939000 1.697000       0.9903000 
1 1 1 11 7  12 o 91.89000 0.8550000 92.55000 1.130000  91.23000 1.284000  1.322000       1.710000  
1 1 1 11 7  13 o 108.6000 0.9254000 108.3000 1.308000  108.9000 1.310000  -0.5749000     1.851000  
1 1 1 11 7  14 f 108.1000 0.9931000 108.5000 1.505000  107.7000 1.296000  0.8787000      1.986000  
1 1 1 11 7  15 o 113.8000 0.9646000 114.2000 1.370000  113.3000 1.359000  0.9153000      1.929000  
1 1 1 11 7  16 o 37.02000 0.5702000 36.87000 0.8078000 37.16000 0.8051000 -0.2924000     1.140000  
1 1 1 11 7  17 o 53.54000 0.5704000 53.07000 0.7297000 54.02000 0.8769000 -0.9468000     1.141000  
1 1 1 11 7  18 o 57.23000 0.5732000 57.22000 0.6983000 57.23000 0.9093000 -0.8999000E-02 1.146000  
1 1 1 11 7  19 f 75.19000 0.7778000 75.96000 1.107000  74.41000 1.093000  1.550000       1.556000  
1 1 1 11 7  20 o 103.4000 1.024000  104.5000 1.461000  102.2000 1.435000  2.332000       2.048000  
1 1 1 11 7  21 o 75.78000 0.8997000 71.96000 1.098000  79.59000 1.426000  -7.631000      1.799000  
1 1 1 11 7  22 o 101.8000 0.9090000 101.7000 1.110000  102.0000 1.440000  -0.3372000     1.818000  
1 1 1 11 7  23 o 135.2000 1.406000  133.2000 1.593000  137.3000 2.318000  -4.084000      2.812000  
1 1 1 11 7  24 o 92.03000 1.039000  91.85000 1.317000  92.21000 1.608000  -0.3547000     2.079000  
1 1 1 11 7  25 o 134.4000 1.224000  135.1000 1.610000  133.8000 1.845000  1.313000       2.449000  
1 1 1 11 7  26 o 66.46000 0.6727000 66.25000 0.8802000 66.67000 1.017000  -0.4185000     1.345000  
1 1 1 11 7  27 o 58.27000 0.5733000 57.26000 0.8087000 59.28000 0.8128000 -2.012000      1.147000  
1 1 1 11 7  28 o 44.57000 0.5194000 44.73000 0.7465000 44.41000 0.7224000 0.3248000      1.039000  
1 1 1 11 7  29 o 64.47000 0.6156000 64.19000 0.8718000 64.75000 0.8693000 -0.5645000     1.231000  
1 1 1 11 7  30 o 78.47000 0.7123000 77.39000 0.9986000 79.54000 1.016000  -2.143000      1.425000  
1 1 1 11 7  31 o 57.47000 0.5772000 56.87000 0.8153000 58.06000 0.8172000 -1.186000      1.154000  
1 1 1 11 7  32 f 40.45000 0.5572000 40.27000 0.7208000 40.62000 0.8498000 -0.3448000     1.114000  
1 1 1 11 7  33 o 34.86000 0.5939000 34.81000 0.7042000 34.91000 0.9564000 -0.9444000E-01 1.188000  
1 1 1 11 7  34 f 64.13000 0.6419000 64.34000 0.8524000 63.92000 0.9600000 0.4183000      1.284000  
1 1 1 11 7  35 o 29.36000 0.5420000 29.50000 0.8055000 29.22000 0.7253000 0.2790000      1.084000  
1 1 1 11 7  36 o 30.75000 0.5944000 30.67000 0.8132000 30.82000 0.8673000 -0.1542000     1.189000  
1 1 1 11 7  37 f 28.97000 0.6086000 28.29000 0.8412000 29.64000 0.8797000 -1.350000      1.217000  
1 1 1 11 7  38 o 70.09000 0.7023000 69.34000 0.9053000 70.84000 1.074000  -1.504000      1.405000  
1 1 1 11 7  39 f 71.72000 0.6611000 71.23000 0.9320000 72.22000 0.9378000 -0.9886000     1.322000  
1 1 1 11 7  40 o 37.84000 0.6198000 37.76000 1.009000  37.92000 0.7207000 -0.1562000     1.240000  
1 1 1 11 7  41 o 26.27000 0.5781000 27.09000 0.8203000 25.45000 0.8148000 1.636000       1.156000  
1 1 1 11 7  42 o 18.14000 0.9513000 18.15000 1.497000  18.13000 1.174000  0.1606000E-01  1.903000  
1 1 1 11 7  43 o 58.33000 0.6428000 58.22000 0.9806000 58.44000 0.8314000 -0.2200000     1.286000  
1 1 1 11 7  44 o 42.70000 0.5757000 42.63000 0.7738000 42.76000 0.8526000 -0.1265000     1.151000  
1 1 1 11 7  45 f 38.62000 0.5342000 39.01000 0.7704000 38.23000 0.7401000 0.7830000      1.068000  
1 1 1 11 7  46 o 23.58000 0.6634000 23.07000 0.9796000 24.09000 0.8948000 -1.029000      1.327000  
1 1 1 11 7  47 o 22.16000 0.6804000 22.15000 0.9834000 22.17000 0.9407000 -0.2631000E-01 1.361000  
1 1 1 11 7  48 o 26.47000 0.6219000 26.44000 0.8945000 26.50000 0.8641000 -0.6090000E-01 1.244000  
1 1 1 11 7  49 o 33.39000 0.5669000 33.99000 0.8119000 32.79000 0.7913000 1.206000       1.134000  
1 1 1 11 7  50 o 16.40000 0.9134000 16.02000 1.376000  16.77000 1.201000  -0.7520000     1.827000  
1 1 1 11 7  51 o 12.21000 1.372000  12.51000 1.773000  11.92000 2.095000  0.5904000      2.745000  
1 1 1 11 7  52 f 10.06000 1.732000  7.792000 2.756000  12.33000 2.098000  -4.541000      3.464000  
1 1 1 11 7  53 o 16.50000 1.404000  ?        ?         16.50000 1.404000  ?              ?         
1 1 1 11 7  54 o 13.90000 1.884000  ?        ?         13.90000 1.884000  ?              ?         
1 1 1 11 7  55 o 8.273000 2.330000  8.725000 3.610000  7.821000 2.946000  0.9041000      4.659000  
1 1 1 11 7  56 o 21.31000 1.530000  19.95000 2.834000  22.66000 1.155000  -2.716000      3.060000  
1 1 1 11 7  57 o 16.24000 2.163000  15.21000 3.676000  17.27000 2.280000  -2.059000      4.326000  
1 1 1 11 7  58 o 22.55000 2.021000  ?        ?         22.55000 2.021000  ?              ?         
1 1 1 11 7  59 o 19.43000 2.567000  ?        ?         19.43000 2.567000  ?              ?         
1 1 1 11 7  60 o 23.17000 2.362000  ?        ?         23.17000 2.362000  ?              ?         
1 1 1 11 8  0  o 52.49000 1.100000  52.49000 1.100000  52.49000 1.100000  0.000000       0.000000  
1 1 1 11 8  1  o 175.6000 1.464000  176.3000 2.079000  174.9000 2.063000  1.369000       2.929000  
1 1 1 11 8  2  o 87.61000 0.9816000 84.90000 1.488000  90.33000 1.280000  -5.423000      1.963000  
1 1 1 11 8  3  o 86.28000 0.7544000 86.55000 1.070000  86.00000 1.064000  0.5478000      1.509000  
1 1 1 11 8  4  o 181.9000 1.516000  181.7000 2.142000  182.1000 2.147000  -0.3700000     3.033000  
1 1 1 11 8  5  o 97.47000 0.8388000 97.95000 1.192000  96.99000 1.180000  0.9673000      1.678000  
1 1 1 11 8  6  o 134.8000 1.134000  134.2000 1.596000  135.4000 1.610000  -1.206000      2.267000  
1 1 1 11 8  7  f 62.74000 0.6378000 62.58000 0.8350000 62.90000 0.9643000 -0.3242000     1.276000  
1 1 1 11 8  8  o 88.54000 0.7701000 87.39000 1.077000  89.69000 1.101000  -2.298000      1.540000  
1 1 1 11 8  9  o 200.8000 1.806000  200.3000 2.358000  201.2000 2.736000  -0.9222000     3.612000  
1 1 1 11 8  10 o 65.61000 0.7848000 65.24000 0.9944000 65.99000 1.214000  -0.7499000     1.570000  
1 1 1 11 8  11 o 53.55000 0.5733000 52.49000 0.8567000 54.61000 0.7620000 -2.118000      1.147000  
1 1 1 11 8  12 o 60.76000 0.5746000 60.25000 0.8095000 61.27000 0.8157000 -1.018000      1.149000  
1 1 1 11 8  13 o 54.72000 0.5406000 54.59000 0.7631000 54.84000 0.7658000 -0.2489000     1.081000  
1 1 1 11 8  14 o 94.52000 0.8149000 94.80000 1.155000  94.25000 1.150000  0.5518000      1.630000  
1 1 1 11 8  15 o 54.43000 0.5823000 55.36000 0.7716000 53.49000 0.8724000 1.869000       1.165000  
1 1 1 11 8  16 o 16.43000 0.7878000 17.76000 0.8445000 15.09000 1.330000  2.664000       1.576000  
1 1 1 11 8  17 o 58.59000 0.5805000 59.18000 0.7145000 58.01000 0.9152000 1.170000       1.161000  
1 1 1 11 8  18 o 42.78000 0.5849000 41.79000 0.8222000 43.77000 0.8322000 -1.976000      1.170000  
1 1 1 11 8  19 o 249.1000 2.396000  249.2000 3.389000  249.0000 3.387000  0.2811000      4.792000  
1 1 1 11 8  20 o 53.97000 0.7507000 52.27000 0.9780000 55.67000 1.139000  -3.399000      1.501000  
1 1 1 11 8  21 o 222.9000 1.913000  226.1000 2.383000  219.8000 2.993000  6.346000       3.826000  
1 1 1 11 8  22 o 44.41000 0.7844000 42.68000 1.160000  46.14000 1.056000  -3.461000      1.569000  
1 1 1 11 8  23 o 187.7000 1.914000  190.7000 2.251000  184.8000 3.096000  5.902000       3.828000  
1 1 1 11 8  24 o 97.58000 1.002000  97.97000 1.070000  97.19000 1.693000  0.7728000      2.003000  
1 1 1 11 8  25 o 61.35000 0.6126000 61.78000 0.7505000 60.93000 0.9683000 0.8479000      1.225000  
1 1 1 11 8  26 o 49.35000 0.5273000 49.40000 0.7561000 49.29000 0.7354000 0.1105000      1.055000  
1 1 1 11 8  27 o 59.94000 0.5803000 59.61000 0.8218000 60.27000 0.8197000 -0.6596000     1.161000  
1 1 1 11 8  28 o 39.25000 0.5178000 39.33000 0.7463000 39.18000 0.7179000 0.1543000      1.036000  
1 1 1 11 8  29 o 53.40000 0.7549000 52.18000 1.163000  54.61000 0.9627000 -2.438000      1.510000  
1 1 1 11 8  30 o 60.35000 0.5944000 59.01000 0.8320000 61.69000 0.8492000 -2.684000      1.189000  
1 1 1 11 8  31 o 6.195000 1.504000  7.529000 2.220000  4.861000 2.030000  2.668000       3.009000  
1 1 1 11 8  32 o 9.376000 1.284000  9.983000 1.731000  8.770000 1.898000  1.213000       2.569000  
1 1 1 11 8  33 o 33.61000 0.5469000 33.47000 0.7052000 33.74000 0.8360000 -0.2713000     1.094000  
1 1 1 11 8  34 o 54.01000 0.6520000 54.14000 0.7658000 53.89000 1.055000  0.2463000      1.304000  
1 1 1 11 8  35 o 58.84000 0.6091000 58.16000 0.8033000 59.53000 0.9158000 -1.368000      1.218000  
1 1 1 11 8  36 o 61.43000 0.6648000 61.00000 0.9404000 61.87000 0.9400000 -0.8702000     1.330000  
1 1 1 11 8  37 o 28.85000 0.6044000 27.53000 0.8448000 30.16000 0.8645000 -2.623000      1.209000  
1 1 1 11 8  38 o 31.83000 0.5643000 31.83000 0.7378000 31.83000 0.8540000 0.2253000E-02  1.129000  
1 1 1 11 8  39 o 49.77000 0.6901000 49.99000 1.056000  49.54000 0.8891000 0.4507000      1.380000  
1 1 1 11 8  40 o 56.35000 0.5664000 56.12000 0.8040000 56.59000 0.7981000 -0.4709000     1.133000  
1 1 1 11 8  41 o 20.32000 0.7990000 20.64000 1.190000  20.01000 1.067000  0.6369000      1.598000  
1 1 1 11 8  42 o 43.36000 0.5809000 43.54000 0.8892000 43.17000 0.7477000 0.3627000      1.162000  
1 1 1 11 8  43 o 65.98000 0.6318000 66.33000 0.8993000 65.63000 0.8878000 0.7006000      1.264000  
1 1 1 11 8  44 o 55.04000 0.7038000 54.75000 1.151000  55.32000 0.8098000 -0.5743000     1.408000  
1 1 1 11 8  45 o 27.71000 0.6038000 27.97000 0.8571000 27.45000 0.8507000 0.5249000      1.208000  
1 1 1 11 8  46 o 22.70000 0.7270000 22.48000 0.9967000 22.92000 1.059000  -0.4471000     1.454000  
1 1 1 11 8  47 o 6.435000 1.651000  5.775000 2.310000  7.095000 2.360000  -1.320000      3.302000  
1 1 1 11 8  48 o 46.62000 0.5590000 46.84000 0.7990000 46.40000 0.7819000 0.4442000      1.118000  
1 1 1 11 8  49 o 22.60000 0.7193000 21.52000 1.073000  23.68000 0.9576000 -2.162000      1.439000  
1 1 1 11 8  50 o 16.29000 0.9372000 16.38000 1.367000  16.20000 1.282000  0.1864000      1.874000  
1 1 1 11 8  51 o 24.94000 0.6681000 25.80000 0.9515000 24.07000 0.9381000 1.727000       1.336000  
1 1 1 11 8  52 o 8.826000 1.906000  7.569000 2.855000  10.08000 2.526000  -2.514000      3.812000  
1 1 1 11 8  53 o 13.90000 1.540000  14.84000 2.181000  12.97000 2.176000  1.871000       3.081000  
1 1 1 11 8  54 o 32.84000 1.135000  31.29000 2.026000  34.39000 1.026000  -3.110000      2.271000  
1 1 1 11 8  55 o 5.688000 2.427000  ?        ?         5.688000 2.427000  ?              ?         
1 1 1 11 8  56 o 7.430000 2.249000  7.702000 3.351000  7.158000 2.999000  0.5440000      4.497000  
1 1 1 11 8  57 o 15.95000 2.714000  ?        ?         15.95000 2.714000  ?              ?         
1 1 1 11 8  58 o 17.30000 2.792000  ?        ?         17.30000 2.792000  ?              ?         
1 1 1 11 8  59 o 6.822000 3.086000  ?        ?         6.822000 3.086000  ?              ?         
1 1 1 11 8  60 o 12.59000 3.680000  ?        ?         12.59000 3.680000  ?              ?         
1 1 1 11 9  0  o 65.17000 1.213000  65.17000 1.213000  65.17000 1.213000  0.000000       0.000000  
1 1 1 11 9  1  o 123.6000 1.042000  123.9000 1.478000  123.3000 1.470000  0.6081000      2.085000  
1 1 1 11 9  2  o 65.95000 0.6598000 65.38000 0.8597000 66.52000 1.001000  -1.142000      1.320000  
1 1 1 11 9  3  o 65.97000 0.6112000 67.23000 0.8746000 64.72000 0.8541000 2.513000       1.222000  
1 1 1 11 9  4  o 132.9000 1.119000  133.1000 1.584000  132.7000 1.581000  0.4514000      2.239000  
1 1 1 11 9  5  f 227.6000 1.891000  227.2000 2.671000  227.9000 2.679000  -0.6843000     3.783000  
1 1 1 11 9  6  o 98.58000 0.9802000 99.34000 1.396000  97.81000 1.376000  1.532000       1.960000  
1 1 1 11 9  7  o 72.37000 0.7056000 72.48000 0.9266000 72.26000 1.064000  0.2241000      1.411000  
1 1 1 11 9  8  f 129.6000 1.092000  127.0000 1.517000  132.1000 1.572000  -5.119000      2.185000  
1 1 1 11 9  9  o 113.1000 1.036000  112.1000 1.555000  114.2000 1.370000  -2.134000      2.072000  
1 1 1 11 9  10 o 38.94000 0.4912000 38.62000 0.6989000 39.25000 0.6905000 -0.6314000     0.9824000 
1 1 1 11 9  11 o 38.40000 0.5329000 38.19000 0.6993000 38.61000 0.8042000 -0.4178000     1.066000  
1 1 1 11 9  12 o 207.0000 1.724000  207.9000 2.447000  206.2000 2.428000  1.657000       3.448000  
1 1 1 11 9  13 o 89.79000 0.7801000 91.65000 1.123000  87.92000 1.083000  3.728000       1.560000  
1 1 1 11 9  14 o 128.0000 1.116000  127.4000 1.357000  128.6000 1.771000  -1.188000      2.232000  
1 1 1 11 9  15 o 82.32000 0.7455000 82.86000 0.9166000 81.77000 1.176000  1.088000       1.491000  
1 1 1 11 9  16 o 21.28000 0.6459000 21.23000 0.7812000 21.34000 1.029000  -0.1157000     1.292000  
1 1 1 11 9  17 o 207.3000 1.995000  207.4000 2.821000  207.2000 2.821000  0.1759000      3.989000  
1 1 1 11 9  18 o 180.8000 1.743000  182.7000 2.490000  178.9000 2.441000  3.853000       3.487000  
1 1 1 11 9  19 o 74.56000 0.8824000 75.90000 1.147000  73.23000 1.341000  2.675000       1.765000  
1 1 1 11 9  20 o 52.53000 0.7071000 54.40000 1.086000  50.66000 0.9055000 3.740000       1.414000  
1 1 1 11 9  21 o 55.62000 0.9060000 57.01000 0.8144000 54.24000 1.619000  2.766000       1.812000  
1 1 1 11 9  22 o 35.48000 0.6465000 34.77000 0.7667000 36.19000 1.041000  -1.420000      1.293000  
1 1 1 11 9  23 o 101.6000 0.9015000 101.6000 1.103000  101.6000 1.427000  0.4784000E-02  1.803000  
1 1 1 11 9  24 o 96.24000 0.8628000 94.83000 1.038000  97.66000 1.378000  -2.823000      1.726000  
1 1 1 11 9  25 o 43.53000 0.5612000 42.69000 0.7411000 44.36000 0.8428000 -1.661000      1.122000  
1 1 1 11 9  26 o 119.7000 1.099000  119.6000 1.436000  119.9000 1.665000  -0.3295000     2.199000  
1 1 1 11 9  27 o 17.30000 0.8148000 17.24000 1.224000  17.35000 1.076000  -0.1079000     1.630000  
1 1 1 11 9  28 o 42.37000 0.5411000 41.69000 0.7836000 43.04000 0.7465000 -1.353000      1.082000  
1 1 1 11 9  29 o 27.79000 0.6232000 27.26000 0.8804000 28.32000 0.8822000 -1.067000      1.246000  
1 1 1 11 9  30 o 44.20000 0.5168000 44.55000 0.7423000 43.84000 0.7191000 0.7097000      1.034000  
1 1 1 11 9  31 o 18.19000 0.6850000 18.92000 0.9653000 17.46000 0.9723000 1.455000       1.370000  
1 1 1 11 9  32 o 21.78000 0.5910000 22.08000 0.8505000 21.48000 0.8209000 0.6052000      1.182000  
1 1 1 11 9  33 o 69.56000 0.6927000 69.03000 0.8962000 70.09000 1.057000  -1.066000      1.385000  
1 1 1 11 9  34 o 22.55000 0.6525000 22.92000 0.8260000 22.18000 1.010000  0.7386000      1.305000  
1 1 1 11 9  35 o 21.80000 0.7193000 21.83000 0.8615000 21.76000 1.152000  0.6771000E-01  1.439000  
1 1 1 11 9  36 o 46.78000 0.5419000 46.37000 0.7284000 47.20000 0.8025000 -0.8316000     1.084000  
1 1 1 11 9  37 o 17.95000 0.7682000 18.54000 1.106000  17.36000 1.067000  1.176000       1.536000  
1 1 1 11 9  38 o 27.54000 0.7678000 27.56000 1.343000  27.51000 0.7455000 0.5517000E-01  1.536000  
1 1 1 11 9  39 o 24.52000 0.6406000 25.35000 0.8371000 23.69000 0.9698000 1.658000       1.281000  
1 1 1 11 9  40 f 28.99000 0.7189000 29.39000 0.9317000 28.59000 1.095000  0.8006000      1.438000  
1 1 1 11 9  41 o 50.59000 0.6356000 50.70000 0.9227000 50.49000 0.8744000 0.2032000      1.271000  
1 1 1 11 9  42 o 23.86000 0.6181000 23.13000 0.9091000 24.58000 0.8376000 -1.446000      1.236000  
1 1 1 11 9  43 f 11.40000 1.205000  10.81000 1.844000  11.99000 1.553000  -1.179000      2.410000  
1 1 1 11 9  44 o 5.372000 1.550000  4.935000 2.136000  5.809000 2.246000  -0.8746000     3.099000  
1 1 1 11 9  45 o 16.70000 0.8823000 16.48000 1.285000  16.93000 1.209000  -0.4515000     1.765000  
1 1 1 11 9  46 o 29.95000 0.7024000 29.34000 1.153000  30.57000 0.8023000 -1.230000      1.405000  
1 1 1 11 9  47 o 31.13000 0.6198000 31.62000 0.8308000 30.64000 0.9200000 0.9788000      1.240000  
1 1 1 11 9  48 o 26.71000 0.6358000 27.38000 0.8914000 26.05000 0.9067000 1.332000       1.272000  
1 1 1 11 9  49 o 16.88000 0.9112000 15.80000 1.388000  17.96000 1.181000  -2.153000      1.822000  
1 1 1 11 9  50 o 22.20000 0.7255000 22.09000 1.060000  22.31000 0.9908000 -0.2203000     1.451000  
1 1 1 11 9  51 o 11.66000 1.576000  13.03000 2.369000  10.29000 2.078000  2.741000       3.151000  
1 1 1 11 9  52 o 27.78000 0.7982000 26.97000 1.326000  28.59000 0.8896000 -1.618000      1.596000  
1 1 1 11 9  53 o 18.05000 3.047000  18.05000 3.047000  ?        ?         ?              ?         
1 1 1 11 9  54 o 14.32000 2.203000  10.48000 3.788000  18.15000 2.250000  -7.670000      4.406000  
1 1 1 11 9  55 f 23.69000 1.809000  ?        ?         23.69000 1.809000  ?              ?         
1 1 1 11 9  56 o 8.273000 3.331000  ?        ?         8.273000 3.331000  ?              ?         
1 1 1 11 9  57 o 9.400000 3.450000  ?        ?         9.400000 3.450000  ?              ?         
1 1 1 11 9  58 o 14.97000 3.250000  ?        ?         14.97000 3.250000  ?              ?         
1 1 1 11 9  59 o 18.83000 2.842000  ?        ?         18.83000 2.842000  ?              ?         
1 1 1 11 10 0  o 73.74000 1.085000  73.74000 1.085000  73.74000 1.085000  0.000000       0.000000  
1 1 1 11 10 1  o 195.1000 1.625000  195.6000 2.304000  194.7000 2.293000  0.8918000      3.251000  
1 1 1 11 10 2  o 101.9000 1.137000  97.86000 1.375000  106.0000 1.811000  -8.118000      2.274000  
1 1 1 11 10 3  o 66.57000 0.7070000 65.84000 0.9931000 67.29000 1.007000  -1.448000      1.414000  
1 1 1 11 10 4  o 107.1000 0.9856000 109.0000 1.313000  105.3000 1.470000  3.774000       1.971000  
1 1 1 11 10 5  o 127.0000 1.155000  128.8000 1.537000  125.2000 1.726000  3.591000       2.311000  
1 1 1 11 10 6  o 167.3000 1.510000  167.4000 2.285000  167.2000 1.975000  0.2020000      3.020000  
1 1 1 11 10 7  o 60.06000 0.7363000 62.92000 0.9673000 57.20000 1.110000  5.724000       1.473000  
1 1 1 11 10 8  o 117.6000 0.9958000 117.9000 1.411000  117.4000 1.405000  0.4833000      1.992000  
1 1 1 11 10 9  o 128.3000 1.081000  127.3000 1.517000  129.3000 1.540000  -2.016000      2.162000  
1 1 1 11 10 10 o 54.35000 0.5878000 55.30000 0.7800000 53.40000 0.8796000 1.901000       1.176000  
1 1 1 11 10 11 o 120.4000 1.018000  120.9000 1.446000  119.8000 1.435000  1.038000       2.037000  
1 1 1 11 10 12 o 88.26000 0.7689000 88.91000 1.095000  87.62000 1.079000  1.294000       1.538000  
1 1 1 11 10 13 o 118.0000 1.030000  119.7000 1.282000  116.4000 1.612000  3.360000       2.060000  
1 1 1 11 10 14 o 131.2000 1.142000  130.9000 1.392000  131.6000 1.812000  -0.6675000     2.285000  
1 1 1 11 10 15 o 107.1000 0.9421000 107.7000 1.161000  106.4000 1.484000  1.358000       1.884000  
1 1 1 11 10 16 o 41.90000 0.5817000 39.48000 0.8174000 44.32000 0.8278000 -4.839000      1.163000  
1 1 1 11 10 17 o 79.90000 0.9256000 80.13000 1.439000  79.67000 1.164000  0.4617000      1.851000  
1 1 1 11 10 18 o 56.51000 0.7702000 51.34000 1.183000  61.68000 0.9870000 -10.34000      1.540000  
1 1 1 11 10 19 o 175.5000 1.794000  177.1000 2.094000  173.9000 2.915000  3.177000       3.589000  
1 1 1 11 10 20 o 162.8000 1.674000  162.2000 1.921000  163.4000 2.741000  -1.212000      3.347000  
1 1 1 11 10 21 o 197.7000 2.026000  196.5000 2.319000  198.9000 3.323000  -2.413000      4.052000  
1 1 1 11 10 22 o 113.8000 0.9991000 114.4000 1.231000  113.2000 1.574000  1.225000       1.998000  
1 1 1 11 10 23 o 27.29000 0.5804000 26.85000 0.7456000 27.72000 0.8898000 -0.8719000     1.161000  
1 1 1 11 10 24 o 83.03000 0.7942000 80.38000 1.004000  85.69000 1.231000  -5.306000      1.588000  
1 1 1 11 10 25 o 35.10000 0.5325000 35.69000 0.6587000 34.50000 0.8369000 1.192000       1.065000  
1 1 1 11 10 26 o 43.20000 0.5490000 41.83000 0.6806000 44.58000 0.8617000 -2.748000      1.098000  
1 1 1 11 10 27 o 53.48000 0.5681000 52.79000 0.8141000 54.17000 0.7928000 -1.381000      1.136000  
1 1 1 11 10 28 o 32.41000 0.7301000 30.46000 1.145000  34.35000 0.9063000 -3.890000      1.460000  
1 1 1 11 10 29 o 71.07000 0.6529000 70.37000 0.9219000 71.77000 0.9249000 -1.398000      1.306000  
1 1 1 11 10 30 o 33.32000 0.6153000 32.70000 0.9019000 33.94000 0.8372000 -1.241000      1.231000  
1 1 1 11 10 31 o 72.68000 0.6569000 72.88000 0.9316000 72.48000 0.9262000 0.4031000      1.314000  
1 1 1 11 10 32 o 39.15000 0.4870000 38.64000 0.6948000 39.65000 0.6824000 -1.015000      0.9739000 
1 1 1 11 10 33 o 47.51000 0.5637000 48.73000 0.7418000 46.29000 0.8490000 2.436000       1.127000  
1 1 1 11 10 34 o 70.61000 0.7065000 70.11000 0.9128000 71.11000 1.079000  -0.9986000     1.413000  
1 1 1 11 10 35 o 82.43000 0.7943000 82.31000 1.034000  82.55000 1.207000  -0.2417000     1.589000  
1 1 1 11 10 36 o 49.65000 0.6395000 48.88000 0.7499000 50.43000 1.036000  -1.553000      1.279000  
1 1 1 11 10 37 o 31.41000 0.6480000 30.94000 1.049000  31.88000 0.7612000 -0.9404000     1.296000  
1 1 1 11 10 38 o 24.89000 0.6183000 25.04000 0.9168000 24.74000 0.8299000 0.3062000      1.237000  
1 1 1 11 10 39 o 20.22000 0.8538000 21.46000 1.347000  18.98000 1.050000  2.481000       1.708000  
1 1 1 11 10 40 f 23.17000 0.8239000 23.10000 1.127000  23.24000 1.202000  -0.1378000     1.648000  
1 1 1 11 10 41 o 31.91000 0.5803000 31.84000 0.7683000 31.98000 0.8699000 -0.1415000     1.161000  
1 1 1 11 10 42 o 10.97000 1.193000  11.80000 1.647000  10.14000 1.727000  1.659000       2.387000  
1 1 1 11 10 43 o 4.691000 1.447000  4.899000 2.113000  4.483000 1.978000  0.4163000      2.895000  
1 1 1 11 10 44 f 28.92000 0.5856000 28.84000 0.8444000 28.99000 0.8116000 -0.1538000     1.171000  
1 1 1 11 10 45 o 36.80000 0.5410000 36.83000 0.7726000 36.78000 0.7574000 0.4794000E-01  1.082000  
1 1 1 11 10 46 o 29.29000 0.5785000 29.13000 0.8386000 29.45000 0.7972000 -0.3185000     1.157000  
1 1 1 11 10 47 o 11.96000 1.240000  13.15000 1.641000  10.77000 1.858000  2.379000       2.479000  
1 1 1 11 10 48 o 23.75000 0.8271000 24.34000 1.347000  23.16000 0.9600000 1.179000       1.654000  
1 1 1 11 10 49 o 27.58000 0.6648000 27.94000 0.8994000 27.22000 0.9792000 0.7190000      1.330000  
1 1 1 11 10 50 o 11.67000 1.643000  11.29000 2.762000  12.05000 1.780000  -0.7602000     3.286000  
1 1 1 11 10 51 o 30.47000 0.7499000 30.88000 1.221000  30.06000 0.8705000 0.8176000      1.500000  
1 1 1 11 10 52 o 12.44000 2.221000  17.15000 3.551000  7.734000 2.669000  9.418000       4.443000  
1 1 1 11 10 53 o 18.28000 2.002000  15.83000 3.555000  20.73000 1.841000  -4.900000      4.003000  
1 1 1 11 10 55 o 12.43000 3.222000  ?        ?         12.43000 3.222000  ?              ?         
1 1 1 11 10 56 o 29.92000 1.670000  ?        ?         29.92000 1.670000  ?              ?         
1 1 1 11 10 57 o 13.72000 3.330000  ?        ?         13.72000 3.330000  ?              ?         
1 1 1 11 10 58 o 7.375000 3.255000  ?        ?         7.375000 3.255000  ?              ?         
1 1 1 11 11 0  o 157.9000 1.870000  157.9000 1.870000  157.9000 1.870000  0.000000       0.000000  
1 1 1 11 11 1  o 109.3000 0.9322000 108.6000 1.310000  109.9000 1.326000  -1.355000      1.864000  
1 1 1 11 11 2  o 121.3000 1.185000  119.6000 1.653000  122.9000 1.699000  -3.284000      2.370000  
1 1 1 11 11 3  o 220.3000 1.982000  221.7000 3.015000  218.9000 2.575000  2.811000       3.965000  
1 1 1 11 11 4  o 221.0000 1.987000  220.8000 3.003000  221.3000 2.603000  -0.5571000     3.974000  
1 1 1 11 11 5  o 117.1000 1.072000  118.4000 1.421000  115.7000 1.605000  2.654000       2.143000  
1 1 1 11 11 6  o 29.02000 0.7260000 34.14000 0.8426000 23.90000 1.183000  10.23000       1.452000  
1 1 1 11 11 7  o 91.76000 0.7948000 91.91000 1.126000  91.62000 1.122000  0.2848000      1.590000  
1 1 1 11 11 8  o 77.55000 0.6896000 77.94000 0.9809000 77.15000 0.9695000 0.7952000      1.379000  
1 1 1 11 11 9  o 43.96000 0.5071000 43.63000 0.7198000 44.29000 0.7146000 -0.6527000     1.014000  
1 1 1 11 11 10 o 54.09000 0.5419000 54.12000 0.7677000 54.06000 0.7650000 0.5846000E-01  1.084000  
1 1 1 11 11 11 f 43.96000 0.5468000 44.33000 0.7230000 43.58000 0.8205000 0.7504000      1.094000  
1 1 1 11 11 12 f 82.72000 0.7508000 82.90000 0.9206000 82.53000 1.186000  0.3729000      1.502000  
1 1 1 11 11 13 o 128.1000 1.115000  128.7000 1.370000  127.6000 1.760000  1.033000       2.230000  
1 1 1 11 11 14 o 48.62000 0.5410000 47.61000 0.6548000 49.62000 0.8613000 -2.014000      1.082000  
1 1 1 11 11 15 o 4.457000 1.498000  4.929000 2.300000  3.986000 1.919000  0.9431000      2.995000  
1 1 1 11 11 16 o 190.6000 2.055000  191.0000 2.600000  190.3000 3.183000  0.6951000      4.110000  
1 1 1 11 11 17 o 96.36000 0.9867000 97.66000 1.070000  95.05000 1.658000  2.615000       1.973000  
1 1 1 11 11 18 o 40.68000 0.5693000 40.71000 0.7603000 40.66000 0.8476000 0.4812000E-01  1.139000  
1 1 1 11 11 19 o 28.50000 0.6889000 29.03000 0.8390000 27.97000 1.093000  1.059000       1.378000  
1 1 1 11 11 20 o 114.6000 1.150000  115.3000 1.242000  113.9000 1.935000  1.463000       2.299000  
1 1 1 11 11 21 o 19.94000 0.7526000 20.99000 0.9194000 18.89000 1.192000  2.097000       1.505000  
1 1 1 11 11 22 o 137.3000 1.199000  135.7000 1.446000  139.0000 1.912000  -3.309000      2.397000  
1 1 1 11 11 23 o 79.55000 0.7328000 79.47000 0.8974000 79.62000 1.159000  -0.1469000     1.466000  
1 1 1 11 11 24 o 53.43000 0.5670000 53.21000 0.6971000 53.65000 0.8943000 -0.4446000     1.134000  
1 1 1 11 11 25 o 46.03000 0.5475000 45.58000 0.6731000 46.48000 0.8636000 -0.8996000     1.095000  
1 1 1 11 11 26 o 86.49000 0.7941000 87.42000 0.9819000 85.57000 1.248000  1.851000       1.588000  
1 1 1 11 11 27 o 37.45000 0.7153000 34.34000 1.107000  40.56000 0.9067000 -6.222000      1.431000  
1 1 1 11 11 28 o 9.263000 1.489000  7.247000 2.588000  11.28000 1.474000  -4.033000      2.978000  
1 1 1 11 11 29 o 94.01000 0.8156000 94.52000 1.161000  93.50000 1.146000  1.029000       1.631000  
1 1 1 11 11 30 o 44.69000 0.5013000 44.36000 0.7158000 45.02000 0.7020000 -0.6587000     1.003000  
1 1 1 11 11 31 o 24.70000 0.6160000 26.03000 0.8363000 23.37000 0.9046000 2.663000       1.232000  
1 1 1 11 11 32 o 22.79000 0.6975000 22.86000 1.026000  22.72000 0.9452000 0.1468000      1.395000  
1 1 1 11 11 33 o 32.49000 0.5013000 32.75000 0.7261000 32.23000 0.6913000 0.5244000      1.003000  
1 1 1 11 11 34 o 61.88000 0.5917000 60.97000 0.8348000 62.79000 0.8388000 -1.827000      1.183000  
1 1 1 11 11 35 o 52.17000 0.5891000 51.41000 0.7633000 52.92000 0.8975000 -1.516000      1.178000  
1 1 1 11 11 36 o 38.87000 0.6527000 39.02000 1.003000  38.71000 0.8354000 0.3094000      1.305000  
1 1 1 11 11 37 o 49.84000 0.6444000 48.52000 0.7592000 51.17000 1.041000  -2.648000      1.289000  
1 1 1 11 11 38 o 32.44000 0.6310000 32.55000 0.9190000 32.33000 0.8648000 0.2197000      1.262000  
1 1 1 11 11 39 o 11.06000 1.534000  11.68000 2.398000  10.44000 1.913000  1.244000       3.068000  
1 1 1 11 11 40 o 20.32000 0.7212000 19.69000 1.137000  20.95000 0.8880000 -1.257000      1.442000  
1 1 1 11 11 41 o 21.37000 0.7113000 21.44000 0.9613000 21.29000 1.049000  0.1472000      1.423000  
1 1 1 11 11 42 o 22.67000 0.6911000 22.26000 0.9439000 23.09000 1.010000  -0.8330000     1.382000  
1 1 1 11 11 43 o 7.515000 1.585000  8.085000 2.264000  6.944000 2.220000  1.141000       3.171000  
1 1 1 11 11 44 o 22.42000 0.6708000 22.93000 0.9443000 21.91000 0.9530000 1.016000       1.342000  
1 1 1 11 11 45 o 11.39000 1.257000  12.28000 1.657000  10.50000 1.890000  1.782000       2.513000  
1 1 1 11 11 46 o 15.99000 0.9000000 16.49000 1.273000  15.49000 1.273000  0.9931000      1.800000  
1 1 1 11 11 47 o 27.20000 0.6063000 27.90000 0.8771000 26.49000 0.8373000 1.414000       1.213000  
1 1 1 11 11 48 o 16.64000 0.9056000 17.07000 1.320000  16.20000 1.240000  0.8736000      1.811000  
1 1 1 11 11 49 o 41.20000 0.6942000 41.38000 1.152000  41.01000 0.7743000 0.3675000      1.388000  
1 1 1 11 11 50 o 27.06000 1.210000  27.29000 2.250000  26.83000 0.8939000 0.4584000      2.421000  
1 1 1 11 11 51 o 18.21000 2.087000  15.57000 3.756000  20.86000 1.822000  -5.289000      4.175000  
1 1 1 11 11 52 o 21.36000 1.813000  ?        ?         21.36000 1.813000  ?              ?         
1 1 1 11 11 53 o 22.03000 1.972000  ?        ?         22.03000 1.972000  ?              ?         
1 1 1 11 11 54 o 8.033000 3.289000  ?        ?         8.033000 3.289000  ?              ?         
1 1 1 11 11 56 o 8.809000 3.320000  ?        ?         8.809000 3.320000  ?              ?         
1 1 1 11 12 0  o 42.20000 1.057000  42.20000 1.057000  42.20000 1.057000  0.000000       0.000000  
1 1 1 11 12 1  o 213.3000 2.180000  214.3000 3.574000  212.2000 2.499000  2.137000       4.361000  
1 1 1 11 12 2  o 107.1000 0.9854000 108.5000 1.310000  105.6000 1.472000  2.906000       1.971000  
1 1 1 11 12 3  o 106.7000 0.9096000 106.9000 1.289000  106.4000 1.283000  0.5130000      1.819000  
1 1 1 11 12 4  o 62.48000 0.6380000 62.83000 0.8410000 62.14000 0.9596000 0.6861000      1.276000  
1 1 1 11 12 5  o 73.39000 0.6619000 73.58000 0.9384000 73.19000 0.9336000 0.3866000      1.324000  
1 1 1 11 12 6  o 91.45000 0.7936000 92.29000 1.133000  90.61000 1.111000  1.679000       1.587000  
1 1 1 11 12 7  o 94.53000 0.8173000 96.41000 1.178000  92.66000 1.133000  3.748000       1.635000  
1 1 1 11 12 8  o 153.5000 1.285000  153.7000 1.820000  153.3000 1.815000  0.3818000      2.571000  
1 1 1 11 12 9  o 128.0000 1.080000  128.6000 1.535000  127.4000 1.520000  1.194000       2.160000  
1 1 1 11 12 10 o 73.32000 0.7676000 70.98000 1.062000  75.67000 1.108000  -4.687000      1.535000  
1 1 1 11 12 11 o 65.47000 0.6288000 66.03000 0.7770000 64.92000 0.9890000 1.102000       1.258000  
1 1 1 11 12 12 o 78.92000 0.7232000 80.70000 0.9065000 77.13000 1.127000  3.563000       1.446000  
1 1 1 11 12 13 o 78.91000 0.8164000 79.39000 1.158000  78.42000 1.151000  0.9697000      1.633000  
1 1 1 11 12 14 o 121.9000 1.336000  123.0000 1.703000  120.7000 2.058000  2.269000       2.671000  
1 1 1 11 12 15 o 97.99000 0.9795000 98.50000 1.390000  97.48000 1.381000  1.024000       1.959000  
1 1 1 11 12 16 o 83.68000 0.7653000 82.65000 0.9250000 84.71000 1.219000  -2.065000      1.531000  
1 1 1 11 12 17 o 97.58000 0.9110000 98.18000 1.199000  96.97000 1.372000  1.209000       1.822000  
1 1 1 11 12 18 o 86.74000 0.9869000 85.76000 1.242000  87.72000 1.534000  -1.956000      1.974000  
1 1 1 11 12 19 o 82.16000 0.8914000 81.69000 1.030000  82.64000 1.455000  -0.9510000     1.783000  
1 1 1 11 12 20 o 112.7000 0.9956000 111.3000 1.201000  114.2000 1.588000  -2.911000      1.991000  
1 1 1 11 12 21 o 118.3000 1.039000  117.8000 1.267000  118.8000 1.647000  -0.9640000     2.078000  
1 1 1 11 12 22 o 84.17000 0.7656000 84.65000 0.9442000 83.69000 1.205000  0.9553000      1.531000  
1 1 1 11 12 23 f 14.20000 1.006000  15.06000 1.213000  13.35000 1.606000  1.704000       2.013000  
1 1 1 11 12 24 o 88.91000 0.8054000 89.71000 0.9974000 88.12000 1.265000  1.590000       1.611000  
1 1 1 11 12 25 o 26.06000 0.6761000 25.26000 0.8632000 26.85000 1.041000  -1.591000      1.352000  
1 1 1 11 12 26 o 30.12000 0.6041000 28.69000 0.7718000 31.55000 0.9295000 -2.865000      1.208000  
1 1 1 11 12 27 o 42.20000 0.5426000 42.11000 0.8283000 42.28000 0.7011000 -0.1696000     1.085000  
1 1 1 11 12 28 o 53.11000 0.5403000 53.29000 0.7764000 52.92000 0.7517000 0.3669000      1.081000  
1 1 1 11 12 29 o 25.89000 0.5194000 25.57000 0.7736000 26.22000 0.6932000 -0.6498000     1.039000  
1 1 1 11 12 30 f 24.02000 0.5351000 25.01000 0.7790000 23.03000 0.7339000 1.977000       1.070000  
1 1 1 11 12 31 o 34.39000 0.4818000 33.63000 0.7015000 35.16000 0.6607000 -1.529000      0.9636000 
1 1 1 11 12 32 o 44.07000 0.5288000 44.81000 0.8022000 43.33000 0.6891000 1.484000       1.058000  
1 1 1 11 12 33 o 126.7000 1.074000  127.3000 1.528000  126.0000 1.510000  1.284000       2.148000  
1 1 1 11 12 34 o 68.49000 0.6325000 68.96000 0.9066000 68.02000 0.8824000 0.9393000      1.265000  
1 1 1 11 12 35 o 73.33000 0.8194000 73.26000 1.343000  73.39000 0.9384000 -0.1330000     1.639000  
1 1 1 11 12 36 o 27.87000 0.5976000 28.34000 0.7875000 27.40000 0.8990000 0.9373000      1.195000  
1 1 1 11 12 37 o 23.30000 0.8090000 22.12000 1.120000  24.48000 1.167000  -2.359000      1.618000  
1 1 1 11 12 38 o 48.60000 0.7025000 48.56000 0.9049000 48.63000 1.075000  -0.6917000E-01 1.405000  
1 1 1 11 12 39 o 51.88000 0.5737000 51.94000 0.7821000 51.81000 0.8395000 0.1252000      1.147000  
1 1 1 11 12 40 o 20.00000 0.7272000 20.41000 1.081000  19.60000 0.9727000 0.8105000      1.454000  
1 1 1 11 12 41 o 10.56000 1.313000  10.91000 1.984000  10.22000 1.721000  0.6896000      2.627000  
1 1 1 11 12 42 o 34.73000 0.6105000 34.90000 0.8508000 34.56000 0.8757000 0.3433000      1.221000  
1 1 1 11 12 43 o 13.43000 1.179000  14.70000 1.403000  12.15000 1.896000  2.551000       2.359000  
1 1 1 11 12 44 o 29.81000 0.5737000 30.19000 0.8215000 29.43000 0.8011000 0.7551000      1.147000  
1 1 1 11 12 45 o 32.64000 0.5613000 32.37000 0.8119000 32.92000 0.7753000 -0.5569000     1.123000  
1 1 1 11 12 46 o 23.86000 0.6619000 24.04000 0.9514000 23.68000 0.9206000 0.3625000      1.324000  
1 1 1 11 12 47 o 28.92000 0.6113000 28.12000 0.9059000 29.71000 0.8209000 -1.587000      1.223000  
1 1 1 11 12 48 o 25.80000 0.8141000 24.51000 1.375000  27.08000 0.8715000 -2.569000      1.628000  
1 1 1 11 12 49 o 14.54000 1.285000  15.04000 2.094000  14.05000 1.491000  0.9972000      2.570000  
1 1 1 11 12 50 o 22.96000 1.607000  21.69000 2.771000  24.23000 1.626000  -2.535000      3.213000  
1 1 1 11 12 51 o 37.21000 1.442000  ?        ?         37.21000 1.442000  ?              ?         
1 1 1 11 12 52 o 17.79000 2.285000  ?        ?         17.79000 2.285000  ?              ?         
1 1 1 11 12 53 o 7.950000 3.251000  ?        ?         7.950000 3.251000  ?              ?         
1 1 1 11 12 54 o 13.33000 3.138000  ?        ?         13.33000 3.138000  ?              ?         
1 1 1 11 12 55 o 12.21000 3.276000  ?        ?         12.21000 3.276000  ?              ?         
1 1 1 11 13 0  o 135.0000 1.607000  135.0000 1.607000  135.0000 1.607000  0.000000       0.000000  
1 1 1 11 13 1  o 73.54000 0.7703000 74.26000 1.093000  72.83000 1.086000  1.431000       1.541000  
1 1 1 11 13 2  f 115.6000 1.059000  116.5000 1.397000  114.8000 1.591000  1.676000       2.117000  
1 1 1 11 13 3  o 100.9000 0.9352000 99.88000 1.405000  101.8000 1.235000  -1.961000      1.870000  
1 1 1 11 13 4  o 74.46000 0.8225000 73.76000 1.340000  75.17000 0.9549000 -1.410000      1.645000  
1 1 1 11 13 5  o 153.0000 1.283000  153.4000 1.819000  152.6000 1.809000  0.8672000      2.565000  
1 1 1 11 13 6  o 83.30000 0.9597000 79.58000 1.165000  87.01000 1.526000  -7.425000      1.919000  
1 1 1 11 13 7  o 58.66000 0.5731000 58.83000 0.8162000 58.48000 0.8048000 0.3504000      1.146000  
1 1 1 11 13 8  o 80.73000 0.7715000 82.30000 1.031000  79.16000 1.148000  3.146000       1.543000  
1 1 1 11 13 9  o 58.27000 0.6211000 57.84000 0.8185000 58.70000 0.9344000 -0.8647000     1.242000  
1 1 1 11 13 10 f 77.67000 0.8085000 78.39000 1.154000  76.96000 1.133000  1.426000       1.617000  
1 1 1 11 13 11 o 130.0000 1.132000  132.8000 1.419000  127.3000 1.764000  5.500000       2.264000  
1 1 1 11 13 12 o 49.07000 0.7581000 48.54000 1.040000  49.60000 1.103000  -1.064000      1.516000  
1 1 1 11 13 13 o 108.8000 1.077000  110.5000 1.545000  107.1000 1.501000  3.413000       2.154000  
1 1 1 11 13 14 o 13.12000 1.310000  14.71000 1.630000  11.53000 2.051000  3.176000       2.620000  
1 1 1 11 13 15 o 11.32000 1.326000  12.98000 1.326000  9.651000 2.296000  3.328000       2.652000  
1 1 1 11 13 16 o 101.1000 1.065000  101.0000 1.231000  101.2000 1.737000  -0.1462000     2.129000  
1 1 1 11 13 17 o 73.26000 0.8094000 74.62000 0.9618000 71.90000 1.302000  2.725000       1.619000  
1 1 1 11 13 18 o 32.88000 0.6181000 33.02000 0.6840000 32.74000 1.030000  0.2852000      1.236000  
1 1 1 11 13 19 o 156.4000 1.352000  157.1000 1.665000  155.6000 2.130000  1.573000       2.704000  
1 1 1 11 13 20 o 187.7000 1.618000  188.6000 1.991000  186.8000 2.550000  1.831000       3.235000  
1 1 1 11 13 21 o 187.3000 1.614000  188.2000 1.987000  186.3000 2.545000  1.948000       3.229000  
1 1 1 11 13 22 o 151.3000 1.314000  151.0000 1.604000  151.6000 2.082000  -0.6109000     2.628000  
1 1 1 11 13 23 o 75.83000 0.7395000 78.28000 0.9922000 73.38000 1.097000  4.900000       1.479000  
1 1 1 11 13 24 o 97.64000 0.8768000 98.25000 1.080000  97.04000 1.382000  1.208000       1.754000  
1 1 1 11 13 25 o 25.47000 0.6254000 24.50000 0.8182000 26.44000 0.9461000 -1.940000      1.251000  
1 1 1 11 13 26 o 34.55000 0.5196000 35.19000 0.6537000 33.91000 0.8079000 1.283000       1.039000  
1 1 1 11 13 27 o 36.36000 0.4851000 35.82000 0.7144000 36.89000 0.6565000 -1.069000      0.9702000 
1 1 1 11 13 28 o 16.99000 0.6880000 16.16000 1.081000  17.83000 0.8515000 -1.674000      1.376000  
1 1 1 11 13 29 o 37.67000 0.4810000 37.50000 0.7052000 37.84000 0.6545000 -0.3470000     0.9621000 
1 1 1 11 13 30 o 69.51000 0.6337000 69.51000 0.9019000 69.52000 0.8905000 -0.4486000E-02 1.267000  
1 1 1 11 13 31 o 33.29000 0.4858000 32.68000 0.7127000 33.90000 0.6603000 -1.219000      0.9716000 
1 1 1 11 13 32 f 89.04000 0.7769000 89.06000 1.103000  89.03000 1.094000  0.3594000E-01  1.554000  
1 1 1 11 13 33 o 22.01000 0.5988000 22.23000 0.8954000 21.78000 0.7954000 0.4451000      1.198000  
1 1 1 11 13 34 o 22.59000 0.7327000 22.96000 1.235000  22.23000 0.7890000 0.7298000      1.465000  
1 1 1 11 13 35 o 28.18000 0.5272000 27.77000 0.7927000 28.60000 0.6955000 -0.8326000     1.054000  
1 1 1 11 13 36 o 14.68000 1.002000  15.39000 1.534000  13.96000 1.289000  1.425000       2.004000  
1 1 1 11 13 37 o 22.79000 0.8174000 23.65000 1.078000  21.94000 1.229000  1.716000       1.635000  
1 1 1 11 13 38 o 14.60000 0.9719000 14.62000 1.314000  14.58000 1.432000  0.3395000E-01  1.944000  
1 1 1 11 13 39 f 22.01000 0.7045000 22.28000 0.9386000 21.74000 1.051000  0.5386000      1.409000  
1 1 1 11 13 40 o 8.240000 1.522000  9.145000 2.118000  7.335000 2.187000  1.810000       3.045000  
1 1 1 11 13 41 o 33.52000 0.5486000 32.95000 0.7850000 34.09000 0.7666000 -1.143000      1.097000  
1 1 1 11 13 42 o 9.143000 1.545000  10.46000 2.115000  7.824000 2.253000  2.637000       3.090000  
1 1 1 11 13 43 o 24.25000 0.7186000 24.71000 0.9862000 23.79000 1.046000  0.9182000      1.437000  
1 1 1 11 13 44 o 40.55000 0.6014000 41.12000 0.7910000 39.97000 0.9062000 1.154000       1.203000  
1 1 1 11 13 45 o 14.03000 1.138000  14.16000 1.523000  13.90000 1.690000  0.2628000      2.275000  
1 1 1 11 13 46 o 24.03000 0.6732000 24.09000 0.9813000 23.97000 0.9219000 0.1273000      1.346000  
1 1 1 11 13 47 o 36.42000 0.7772000 ?        ?         36.42000 0.7772000 ?              ?         
1 1 1 11 13 48 o 9.908000 1.940000  10.15000 2.904000  9.662000 2.573000  0.4925000      3.880000  
1 1 1 11 13 49 o 42.87000 1.387000  ?        ?         42.87000 1.387000  ?              ?         
1 1 1 11 13 50 o 17.26000 2.206000  ?        ?         17.26000 2.206000  ?              ?         
1 1 1 11 13 51 o 7.129000 3.031000  ?        ?         7.129000 3.031000  ?              ?         
1 1 1 11 13 52 o 9.440000 3.382000  ?        ?         9.440000 3.382000  ?              ?         
1 1 1 11 13 53 o 21.97000 2.035000  ?        ?         21.97000 2.035000  ?              ?         
1 1 1 11 14 0  o 20.02000 1.540000  20.02000 1.540000  20.02000 1.540000  0.000000       0.000000  
1 1 1 11 14 1  o 96.75000 0.8366000 97.48000 1.191000  96.03000 1.175000  1.450000       1.673000  
1 1 1 11 14 2  o 123.8000 1.047000  125.1000 1.496000  122.4000 1.466000  2.634000       2.094000  
1 1 1 11 14 3  o 115.0000 0.9782000 114.6000 1.380000  115.4000 1.387000  -0.8104000     1.956000  
1 1 1 11 14 4  o 21.40000 1.137000  15.76000 2.054000  27.03000 0.9738000 -11.26000      2.273000  
1 1 1 11 14 5  o 158.1000 1.430000  158.8000 1.882000  157.4000 2.155000  1.414000       2.861000  
1 1 1 11 14 6  o 173.6000 1.568000  173.5000 2.370000  173.8000 2.055000  -0.3249000     3.137000  
1 1 1 11 14 8  o 130.7000 1.192000  132.1000 1.579000  129.4000 1.787000  2.667000       2.384000  
1 1 1 11 14 9  o 18.63000 1.655000  18.63000 1.655000  ?        ?         ?              ?         
1 1 1 11 14 10 o 120.8000 1.058000  122.0000 1.311000  119.5000 1.661000  2.536000       2.115000  
1 1 1 11 14 11 o 135.8000 1.234000  137.9000 1.642000  133.7000 1.842000  4.226000       2.468000  
1 1 1 11 14 12 o 53.79000 0.7208000 53.86000 0.9200000 53.73000 1.110000  0.1296000      1.442000  
1 1 1 11 14 13 o 101.0000 1.003000  100.7000 1.412000  101.3000 1.425000  -0.6350000     2.006000  
1 1 1 11 14 14 o 104.2000 0.9232000 104.1000 1.128000  104.4000 1.462000  -0.2771000     1.846000  
1 1 1 11 14 15 o 29.85000 0.6726000 29.97000 0.8004000 29.73000 1.081000  0.2395000      1.345000  
1 1 1 11 14 16 o 52.62000 0.6616000 53.70000 0.7849000 51.54000 1.065000  2.154000       1.323000  
1 1 1 11 14 17 o 36.38000 0.5396000 36.79000 0.6604000 35.96000 0.8537000 0.8299000      1.079000  
1 1 1 11 14 18 o 92.14000 0.8247000 93.20000 1.024000  91.07000 1.293000  2.130000       1.649000  
1 1 1 11 14 19 o 124.5000 1.087000  125.8000 1.347000  123.3000 1.706000  2.498000       2.174000  
1 1 1 11 14 20 o 51.27000 0.5593000 50.28000 0.6945000 52.27000 0.8770000 -1.995000      1.119000  
1 1 1 11 14 21 o 28.88000 0.6234000 28.96000 0.8766000 28.80000 0.8867000 0.1581000      1.247000  
1 1 1 11 14 22 o 51.35000 0.5753000 52.15000 0.7241000 50.56000 0.8941000 1.596000       1.151000  
1 1 1 11 14 23 o 19.39000 0.8823000 18.62000 1.276000  20.17000 1.219000  -1.550000      1.765000  
1 1 1 11 14 24 o 24.33000 0.6128000 24.42000 0.7847000 24.25000 0.9414000 0.1728000      1.226000  
1 1 1 11 14 25 o 30.33000 0.5239000 29.41000 0.6728000 31.25000 0.8031000 -1.832000      1.048000  
1 1 1 11 14 26 f 56.28000 0.5673000 56.96000 0.7071000 55.61000 0.8872000 1.352000       1.135000  
1 1 1 11 14 27 o 49.72000 0.5145000 49.92000 0.7438000 49.52000 0.7110000 0.3948000      1.029000  
1 1 1 11 14 28 o 42.95000 0.4879000 42.86000 0.7128000 43.04000 0.6663000 -0.1798000     0.9757000 
1 1 1 11 14 29 o 44.58000 0.4953000 45.37000 0.7282000 43.78000 0.6716000 1.594000       0.9906000 
1 1 1 11 14 30 o 25.87000 0.5193000 26.87000 0.7715000 24.86000 0.6952000 2.011000       1.039000  
1 1 1 11 14 31 o 27.07000 0.5849000 27.77000 0.9386000 26.38000 0.6981000 1.387000       1.170000  
1 1 1 11 14 32 o 48.35000 0.5180000 48.53000 0.7500000 48.18000 0.7149000 0.3516000      1.036000  
1 1 1 11 14 33 o 49.84000 0.6457000 49.33000 1.068000  50.34000 0.7267000 -1.019000      1.291000  
1 1 1 11 14 34 o 12.19000 1.001000  12.32000 1.540000  12.06000 1.281000  0.2546000      2.003000  
1 1 1 11 14 35 o 37.51000 0.5860000 37.56000 0.8994000 37.45000 0.7513000 0.1129000      1.172000  
1 1 1 11 14 36 o 34.94000 0.5923000 35.29000 0.9055000 34.60000 0.7637000 0.6878000      1.185000  
1 1 1 11 14 37 o 34.57000 0.5007000 34.95000 0.7367000 34.19000 0.6782000 0.7573000      1.001000  
1 1 1 11 14 38 o 26.14000 0.5623000 26.05000 0.8469000 26.23000 0.7400000 -0.1839000     1.125000  
1 1 1 11 14 39 o 52.63000 0.6035000 53.15000 0.7979000 52.10000 0.9056000 1.047000       1.207000  
1 1 1 11 14 40 o 30.53000 0.6027000 30.76000 0.7953000 30.29000 0.9056000 0.4718000      1.205000  
1 1 1 11 14 41 o 14.57000 0.9566000 13.89000 1.493000  15.25000 1.196000  -1.368000      1.913000  
1 1 1 11 14 42 o 4.657000 1.461000  4.822000 2.117000  4.493000 2.013000  0.3293000      2.921000  
1 1 1 11 14 43 o 11.99000 1.259000  11.28000 1.960000  12.70000 1.580000  -1.424000      2.517000  
1 1 1 11 14 44 o 13.27000 1.129000  13.52000 1.690000  13.02000 1.497000  0.5005000      2.258000  
1 1 1 11 14 45 o 7.555000 1.755000  7.197000 2.434000  7.913000 2.530000  -0.7165000     3.511000  
1 1 1 11 14 46 o 9.915000 1.911000  10.47000 2.825000  9.362000 2.574000  1.106000       3.822000  
1 1 1 11 14 47 o 29.89000 0.8409000 28.43000 1.298000  31.35000 1.070000  -2.922000      1.682000  
1 1 1 11 14 48 o 51.25000 1.463000  ?        ?         51.25000 1.463000  ?              ?         
1 1 1 11 14 49 o 8.207000 3.051000  ?        ?         8.207000 3.051000  ?              ?         
1 1 1 11 14 50 o 7.053000 2.958000  ?        ?         7.053000 2.958000  ?              ?         
1 1 1 11 14 51 o 28.21000 1.575000  ?        ?         28.21000 1.575000  ?              ?         
1 1 1 11 14 52 o 21.72000 1.930000  ?        ?         21.72000 1.930000  ?              ?         
1 1 1 11 15 0  o 48.31000 1.123000  48.31000 1.123000  48.31000 1.123000  0.000000       0.000000  
1 1 1 11 15 1  o 90.25000 0.7924000 90.05000 1.119000  90.46000 1.122000  -0.4094000     1.585000  
1 1 1 11 15 2  o 86.07000 0.7620000 86.03000 1.078000  86.10000 1.077000  -0.7415000E-01 1.524000  
1 1 1 11 15 3  o 63.98000 0.8020000 64.22000 1.243000  63.74000 1.013000  0.4841000      1.604000  
1 1 1 11 15 4  o 161.7000 1.355000  162.4000 1.924000  161.0000 1.909000  1.449000       2.710000  
1 1 1 11 15 5  o 136.8000 1.333000  139.0000 1.915000  134.5000 1.854000  4.544000       2.665000  
1 1 1 11 15 6  o 44.79000 0.9041000 44.79000 0.9041000 ?        ?         ?              ?         
1 1 1 11 15 7  o 82.21000 0.8553000 83.79000 0.9375000 80.63000 1.431000  3.163000       1.711000  
1 1 1 11 15 8  o 60.69000 0.6399000 61.47000 0.8514000 59.91000 0.9554000 1.555000       1.280000  
1 1 1 11 15 9  o 159.9000 1.444000  162.9000 1.930000  156.9000 2.148000  6.070000       2.888000  
1 1 1 11 15 10 o 137.4000 1.253000  136.5000 1.629000  138.3000 1.903000  -1.745000      2.505000  
1 1 1 11 15 11 o 105.5000 1.044000  106.8000 1.493000  104.2000 1.460000  2.571000       2.088000  
1 1 1 11 15 12 o 138.9000 1.261000  140.1000 1.667000  137.6000 1.893000  2.510000       2.522000  
1 1 1 11 15 13 o 39.85000 0.6350000 40.63000 0.7598000 39.07000 1.018000  1.557000       1.270000  
1 1 1 11 15 14 o 45.09000 0.6322000 46.19000 0.7543000 43.99000 1.015000  2.201000       1.264000  
1 1 1 11 15 15 o 90.82000 0.9654000 91.72000 1.132000  89.92000 1.564000  1.807000       1.931000  
1 1 1 11 15 16 o 76.22000 0.7054000 77.06000 0.8732000 75.38000 1.108000  1.683000       1.411000  
1 1 1 11 15 17 o 62.07000 0.6108000 62.55000 0.7592000 61.59000 0.9569000 0.9587000      1.222000  
1 1 1 11 15 18 o 37.25000 0.5276000 36.87000 0.6652000 37.63000 0.8192000 -0.7621000     1.055000  
1 1 1 11 15 19 o 60.84000 0.6088000 60.74000 0.7535000 60.95000 0.9563000 -0.2074000     1.218000  
1 1 1 11 15 20 o 74.58000 0.7035000 74.36000 0.8657000 74.80000 1.109000  -0.4387000     1.407000  
1 1 1 11 15 21 o 57.52000 0.6289000 59.28000 0.8503000 55.76000 0.9270000 3.527000       1.258000  
1 1 1 11 15 22 o 34.54000 0.5464000 34.94000 0.6946000 34.13000 0.8437000 0.8109000      1.093000  
1 1 1 11 15 23 o 49.15000 0.5425000 48.04000 0.6659000 50.26000 0.8566000 -2.218000      1.085000  
1 1 1 11 15 24 o 60.90000 0.5970000 61.05000 0.7393000 60.75000 0.9376000 0.2985000      1.194000  
1 1 1 11 15 25 o 22.57000 0.5821000 22.75000 0.7516000 22.38000 0.8892000 0.3720000      1.164000  
1 1 1 11 15 26 o 81.54000 0.7413000 82.24000 0.9184000 80.85000 1.164000  1.396000       1.483000  
1 1 1 11 15 27 o 29.22000 0.4953000 28.46000 0.7435000 29.98000 0.6546000 -1.523000      0.9906000 
1 1 1 11 15 28 o 24.87000 0.5285000 25.39000 0.7925000 24.35000 0.6994000 1.047000       1.057000  
1 1 1 11 15 29 o 80.65000 0.7126000 79.96000 1.008000  81.35000 1.008000  -1.399000      1.425000  
1 1 1 11 15 30 o 58.89000 0.5665000 58.83000 0.8160000 58.95000 0.7861000 -0.1140000     1.133000  
1 1 1 11 15 31 o 18.95000 0.6495000 19.74000 0.9809000 18.15000 0.8514000 1.599000       1.299000  
1 1 1 11 15 32 f 53.33000 0.6631000 52.50000 1.096000  54.16000 0.7469000 -1.658000      1.326000  
1 1 1 11 15 33 o 23.38000 0.5805000 22.89000 0.8964000 23.87000 0.7376000 -0.9745000     1.161000  
1 1 1 11 15 34 o 51.14000 0.6274000 50.45000 0.9266000 51.84000 0.8460000 -1.392000      1.255000  
1 1 1 11 15 35 o 44.43000 0.5961000 44.85000 0.8956000 44.00000 0.7869000 0.8477000      1.192000  
1 1 1 11 15 36 o 7.964000 1.452000  7.104000 2.280000  8.824000 1.799000  -1.720000      2.904000  
1 1 1 11 15 37 o 9.119000 1.366000  9.465000 2.032000  8.773000 1.826000  0.6919000      2.732000  
1 1 1 11 15 38 o 25.62000 0.5724000 26.17000 0.8584000 25.08000 0.7576000 1.084000       1.145000  
1 1 1 11 15 39 o 5.704000 1.567000  5.855000 2.301000  5.553000 2.127000  0.3025000      3.133000  
1 1 1 11 15 40 f 20.36000 0.7912000 21.11000 1.026000  19.60000 1.205000  1.511000       1.582000  
1 1 1 11 15 41 o 26.85000 0.6599000 27.01000 0.8713000 26.69000 0.9914000 0.3142000      1.320000  
1 1 1 11 15 42 o 5.281000 1.497000  6.633000 2.374000  3.929000 1.826000  2.704000       2.995000  
1 1 1 11 15 43 o 18.54000 0.8183000 18.30000 1.174000  18.78000 1.141000  -0.4864000     1.637000  
1 1 1 11 15 44 o 40.14000 0.5994000 40.83000 0.8736000 39.46000 0.8210000 1.370000       1.199000  
1 1 1 11 15 45 o 26.06000 0.9723000 25.44000 1.600000  26.69000 1.105000  -1.251000      1.945000  
1 1 1 11 15 46 o 27.28000 0.9613000 27.63000 1.565000  26.93000 1.117000  0.6998000      1.923000  
1 1 1 11 15 48 o 21.08000 1.716000  ?        ?         21.08000 1.716000  ?              ?         
1 1 1 11 15 49 o 14.81000 2.462000  ?        ?         14.81000 2.462000  ?              ?         
1 1 1 11 16 0  o 46.57000 0.7541000 46.57000 0.7541000 46.57000 0.7541000 0.000000       0.000000  
1 1 1 11 16 1  o 61.35000 0.6397000 60.36000 0.9586000 62.33000 0.8473000 -1.969000      1.279000  
1 1 1 11 16 2  o 113.3000 1.042000  113.5000 1.578000  113.1000 1.362000  0.4140000      2.085000  
1 1 1 11 16 3  o 28.58000 0.8479000 26.77000 1.276000  30.38000 1.117000  -3.617000      1.696000  
1 1 1 11 16 4  o 97.11000 0.9867000 98.29000 1.070000  95.92000 1.658000  2.370000       1.973000  
1 1 1 11 16 5  o 127.1000 1.104000  129.4000 1.381000  124.8000 1.724000  4.627000       2.209000  
1 1 1 11 16 6  o 92.04000 0.8648000 92.98000 1.146000  91.10000 1.295000  1.877000       1.730000  
1 1 1 11 16 7  o 39.45000 0.6522000 39.74000 0.7506000 39.16000 1.067000  0.5739000      1.304000  
1 1 1 11 16 8  o 65.34000 0.7140000 63.57000 1.003000  67.11000 1.016000  -3.539000      1.428000  
1 1 1 11 16 9  o 53.89000 0.6400000 53.69000 0.9131000 54.08000 0.8969000 -0.3840000     1.280000  
1 1 1 11 16 10 o 24.61000 0.8553000 23.48000 1.418000  25.73000 0.9569000 -2.243000      1.711000  
1 1 1 11 16 11 f 20.01000 0.7968000 21.85000 0.9994000 18.18000 1.241000  3.672000       1.594000  
1 1 1 11 16 12 o 52.74000 0.6381000 53.29000 0.9246000 52.20000 0.8798000 1.092000       1.276000  
1 1 1 11 16 13 o 87.09000 0.9286000 88.25000 1.094000  85.93000 1.501000  2.321000       1.857000  
1 1 1 11 16 14 o 54.06000 0.6709000 54.53000 0.7989000 53.59000 1.078000  0.9437000      1.342000  
1 1 1 11 16 15 o 108.2000 0.9517000 110.5000 1.193000  106.0000 1.483000  4.483000       1.903000  
1 1 1 11 16 16 o 70.74000 0.6692000 71.20000 0.8285000 70.27000 1.051000  0.9355000      1.338000  
1 1 1 11 16 17 o 54.33000 0.5756000 53.98000 0.7121000 54.68000 0.9045000 -0.6975000     1.151000  
1 1 1 11 16 18 o 26.84000 0.6380000 26.28000 0.8180000 27.40000 0.9793000 -1.121000      1.276000  
1 1 1 11 16 19 o 37.13000 0.6009000 35.35000 0.8377000 38.91000 0.8618000 -3.562000      1.202000  
1 1 1 11 16 20 o 49.94000 0.5781000 51.41000 0.7644000 48.46000 0.8675000 2.948000       1.156000  
1 1 1 11 16 21 o 12.70000 1.056000  12.75000 1.357000  12.65000 1.618000  0.1030000      2.112000  
1 1 1 11 16 22 o 64.28000 0.6237000 63.86000 0.7669000 64.70000 0.9838000 -0.8349000     1.247000  
1 1 1 11 16 23 o 24.91000 0.5555000 24.71000 0.7225000 25.12000 0.8439000 -0.4116000     1.111000  
1 1 1 11 16 24 o 40.50000 0.4992000 40.84000 0.6313000 40.16000 0.7735000 0.6881000      0.9985000 
1 1 1 11 16 25 o 34.29000 0.5489000 35.72000 0.7933000 32.87000 0.7587000 2.852000       1.098000  
1 1 1 11 16 26 o 37.19000 0.4904000 37.82000 0.6228000 36.57000 0.7577000 1.252000       0.9808000 
1 1 1 11 16 27 o 55.46000 0.5456000 55.88000 0.7904000 55.05000 0.7522000 0.8239000      1.091000  
1 1 1 11 16 28 o 50.07000 0.5159000 49.55000 0.7474000 50.59000 0.7113000 -1.040000      1.032000  
1 1 1 11 16 29 o 23.21000 0.6902000 22.98000 1.098000  23.44000 0.8368000 -0.4567000     1.380000  
1 1 1 11 16 30 o 47.70000 0.5138000 47.59000 0.7562000 47.81000 0.6958000 -0.2231000     1.028000  
1 1 1 11 16 31 o 42.74000 0.6188000 41.85000 1.039000  43.62000 0.6731000 -1.764000      1.238000  
1 1 1 11 16 32 o 32.32000 0.4972000 32.74000 0.7526000 31.89000 0.6499000 0.8556000      0.9943000 
1 1 1 11 16 33 o 28.50000 0.6243000 28.34000 0.9936000 28.65000 0.7562000 -0.3070000     1.249000  
1 1 1 11 16 34 o 26.63000 0.5718000 26.29000 0.8437000 26.97000 0.7719000 -0.6866000     1.144000  
1 1 1 11 16 35 o 23.55000 0.5839000 22.97000 0.9059000 24.13000 0.7370000 -1.162000      1.168000  
1 1 1 11 16 36 o 32.32000 0.5226000 31.96000 0.7943000 32.68000 0.6794000 -0.7155000     1.045000  
1 1 1 11 16 37 o 30.25000 0.5315000 29.95000 0.8067000 30.54000 0.6923000 -0.5880000     1.063000  
1 1 1 11 16 38 f 33.47000 0.5258000 33.61000 0.7885000 33.32000 0.6957000 0.2906000      1.052000  
1 1 1 11 16 39 o 14.10000 0.9831000 14.78000 1.446000  13.42000 1.332000  1.360000       1.966000  
1 1 1 11 16 40 o 17.90000 0.7976000 17.68000 1.210000  18.12000 1.039000  -0.4395000     1.595000  
1 1 1 11 16 41 o 33.76000 0.6047000 33.86000 0.8112000 33.66000 0.8970000 0.1954000      1.209000  
1 1 1 11 16 42 o 20.41000 0.8297000 20.12000 1.109000  20.71000 1.235000  -0.5890000     1.659000  
1 1 1 11 16 43 o 9.501000 2.050000  7.869000 2.453000  11.13000 3.285000  -3.263000      4.099000  
1 1 1 11 16 44 o 27.20000 1.184000  28.58000 1.515000  25.81000 1.821000  2.767000       2.369000  
1 1 1 11 16 45 f 10.08000 2.271000  11.16000 3.086000  9.003000 3.333000  2.155000       4.542000  
1 1 1 11 17 0  f 109.7000 1.531000  109.7000 1.531000  109.7000 1.531000  0.000000       0.000000  
1 1 1 11 17 1  o 102.5000 1.081000  102.1000 1.241000  103.0000 1.769000  -0.9159000     2.161000  
1 1 1 11 17 2  o 30.24000 0.7332000 27.31000 0.9186000 33.18000 1.143000  -5.865000      1.466000  
1 1 1 11 17 3  o 72.63000 0.6788000 72.86000 0.8326000 72.40000 1.072000  0.4588000      1.358000  
1 1 1 11 17 4  o 82.90000 0.7549000 83.11000 0.9277000 82.68000 1.191000  0.4242000      1.510000  
1 1 1 11 17 5  o 74.89000 0.7815000 72.96000 1.089000  76.82000 1.121000  -3.857000      1.563000  
1 1 1 11 17 6  o 39.91000 0.5243000 39.52000 0.6483000 40.29000 0.8242000 -0.7759000     1.049000  
1 1 1 11 17 7  o 33.25000 0.6008000 30.56000 0.8551000 35.94000 0.8441000 -5.379000      1.202000  
1 1 1 11 17 8  o 179.6000 1.734000  182.2000 2.486000  177.1000 2.419000  5.061000       3.469000  
1 1 1 11 17 9  o 37.12000 1.122000  37.12000 1.122000  ?        ?         ?              ?         
1 1 1 11 17 10 o 90.13000 0.8487000 90.18000 1.114000  90.07000 1.281000  0.1125000      1.697000  
1 1 1 11 17 11 o 22.96000 0.7770000 20.71000 1.216000  25.20000 0.9675000 -4.491000      1.554000  
1 1 1 11 17 12 o 45.97000 0.6324000 46.32000 0.7548000 45.63000 1.015000  0.6931000      1.265000  
1 1 1 11 17 13 o 50.10000 0.6281000 48.81000 0.6833000 51.38000 1.054000  -2.570000      1.256000  
1 1 1 11 17 14 o 17.19000 0.8421000 17.16000 1.063000  17.21000 1.306000  -0.5317000E-01 1.684000  
1 1 1 11 17 15 o 6.023000 1.677000  6.402000 2.410000  5.645000 2.333000  0.7572000      3.354000  
1 1 1 11 17 16 o 6.542000 1.718000  5.280000 2.274000  7.803000 2.575000  -2.522000      3.436000  
1 1 1 11 17 17 o 71.46000 0.6835000 71.73000 0.8455000 71.18000 1.074000  0.5488000      1.367000  
1 1 1 11 17 18 f 77.14000 0.7191000 77.29000 0.8863000 76.99000 1.133000  0.2995000      1.438000  
1 1 1 11 17 19 o 42.16000 0.5817000 42.15000 0.8309000 42.18000 0.8144000 -0.2872000E-01 1.163000  
1 1 1 11 17 20 o 68.04000 0.6487000 67.70000 0.7939000 68.38000 1.026000  -0.6840000     1.297000  
1 1 1 11 17 21 o 5.900000 1.523000  5.580000 2.063000  6.220000 2.242000  -0.6404000     3.047000  
1 1 1 11 17 22 o 45.68000 0.5138000 45.39000 0.6442000 45.96000 0.8005000 -0.5698000     1.028000  
1 1 1 11 17 23 o 60.83000 0.5941000 60.68000 0.7356000 60.97000 0.9330000 -0.2891000     1.188000  
1 1 1 11 17 24 o 30.65000 0.5037000 30.70000 0.6566000 30.61000 0.7641000 0.8993000E-01  1.007000  
1 1 1 11 17 25 o 22.33000 0.5726000 22.12000 0.7641000 22.55000 0.8530000 -0.4347000     1.145000  
1 1 1 11 17 26 o 19.24000 0.6389000 19.81000 0.8415000 18.67000 0.9615000 1.140000       1.278000  
1 1 1 11 17 27 o 16.24000 0.7293000 15.67000 1.153000  16.81000 0.8931000 -1.146000      1.459000  
1 1 1 11 17 28 o 37.39000 0.5127000 38.51000 0.8024000 36.27000 0.6383000 2.235000       1.025000  
1 1 1 11 17 29 o 4.469000 1.375000  4.528000 2.048000  4.410000 1.836000  0.1174000      2.750000  
1 1 1 11 17 30 o 40.86000 0.6575000 ?        ?         40.86000 0.6575000 ?              ?         
1 1 1 11 17 31 o 50.11000 0.5299000 50.16000 0.7830000 50.05000 0.7141000 0.1172000      1.060000  
1 1 1 11 17 32 o 38.93000 0.5877000 38.19000 0.9103000 39.67000 0.7436000 -1.479000      1.175000  
1 1 1 11 17 33 o 28.99000 0.5550000 28.79000 0.8153000 29.19000 0.7534000 -0.4025000     1.110000  
1 1 1 11 17 34 o 19.36000 0.6886000 18.46000 1.104000  20.25000 0.8235000 -1.787000      1.377000  
1 1 1 11 17 35 o 10.14000 1.266000  10.67000 1.928000  9.609000 1.640000  1.056000       2.531000  
1 1 1 11 17 36 o 32.16000 0.5256000 32.28000 0.7978000 32.03000 0.6843000 0.2433000      1.051000  
1 1 1 11 17 37 o 42.04000 0.5198000 41.74000 0.7688000 42.35000 0.6997000 -0.6067000     1.040000  
1 1 1 11 17 38 o 12.86000 1.081000  12.83000 1.657000  12.88000 1.388000  -0.5823000E-01 2.162000  
1 1 1 11 17 39 o 21.94000 0.6671000 21.35000 1.037000  22.53000 0.8394000 -1.180000      1.334000  
1 1 1 11 17 40 o 9.312000 1.444000  9.848000 2.111000  8.777000 1.969000  1.071000       2.887000  
1 1 1 11 17 41 o 17.80000 0.9235000 16.76000 1.285000  18.85000 1.327000  -2.098000      1.847000  
1 1 1 11 17 42 o 27.06000 0.9752000 27.18000 0.9808000 26.93000 1.686000  0.2583000      1.950000  
1 1 1 11 17 43 o 41.02000 1.061000  41.25000 1.414000  40.78000 1.581000  0.4721000      2.121000  
1 1 1 11 17 44 o 11.27000 2.175000  13.46000 2.736000  9.086000 3.382000  4.373000       4.351000  
1 1 1 11 18 0  o 109.0000 1.521000  109.0000 1.521000  109.0000 1.521000  0.000000       0.000000  
1 1 1 11 18 1  o 116.3000 1.020000  117.7000 1.267000  115.0000 1.599000  2.722000       2.040000  
1 1 1 11 18 2  o 17.70000 1.721000  17.70000 1.721000  ?        ?         ?              ?         
1 1 1 11 18 3  o 27.78000 0.6740000 25.57000 0.8140000 29.99000 1.074000  -4.423000      1.348000  
1 1 1 11 18 4  o 94.98000 0.9688000 95.37000 1.041000  94.59000 1.634000  0.7741000      1.938000  
1 1 1 11 18 5  o 70.72000 0.6679000 71.39000 0.8257000 70.05000 1.050000  1.340000       1.336000  
1 1 1 11 18 6  o 103.7000 0.9584000 105.1000 1.271000  102.3000 1.435000  2.809000       1.917000  
1 1 1 11 18 7  o 132.2000 1.288000  133.7000 1.840000  130.6000 1.802000  3.162000       2.575000  
1 1 1 11 18 8  o 126.4000 1.235000  126.9000 1.752000  125.8000 1.741000  1.096000       2.469000  
1 1 1 11 18 9  o 71.59000 0.7083000 71.68000 0.9302000 71.49000 1.068000  0.1868000      1.417000  
1 1 1 11 18 10 o 60.68000 0.6394000 60.33000 0.8387000 61.03000 0.9653000 -0.6977000     1.279000  
1 1 1 11 18 11 o 88.23000 0.9484000 88.02000 1.097000  88.43000 1.548000  -0.4060000     1.897000  
1 1 1 11 18 12 o 71.80000 0.7797000 71.87000 0.8383000 71.74000 1.315000  0.1261000      1.559000  
1 1 1 11 18 13 o 43.21000 0.5954000 45.64000 0.7809000 40.79000 0.8989000 4.852000       1.191000  
1 1 1 11 18 14 o 30.59000 0.5953000 29.85000 0.7484000 31.32000 0.9258000 -1.470000      1.191000  
1 1 1 11 18 15 o 3.348000 1.171000  2.828000 1.419000  3.868000 1.863000  -1.040000      2.342000  
1 1 1 11 18 16 o 59.48000 0.5961000 59.79000 0.7365000 59.17000 0.9376000 0.6264000      1.192000  
1 1 1 11 18 17 o 25.35000 0.5875000 25.86000 0.7442000 24.84000 0.9093000 1.026000       1.175000  
1 1 1 11 18 18 o 44.85000 0.5471000 43.71000 0.7288000 45.99000 0.8163000 -2.287000      1.094000  
1 1 1 11 18 19 o 25.72000 0.5846000 26.01000 0.8107000 25.42000 0.8424000 0.5880000      1.169000  
1 1 1 11 18 20 o 74.19000 0.6870000 74.39000 0.8478000 73.99000 1.081000  0.3920000      1.374000  
1 1 1 11 18 21 o 89.93000 0.8067000 90.23000 0.9938000 89.64000 1.271000  0.5933000      1.613000  
1 1 1 11 18 22 o 69.64000 0.6571000 69.45000 0.8113000 69.84000 1.034000  -0.3862000     1.314000  
1 1 1 11 18 23 o 67.17000 0.6377000 66.78000 0.7843000 67.56000 1.006000  -0.7826000     1.275000  
1 1 1 11 18 24 o 31.35000 0.5064000 31.92000 0.6578000 30.79000 0.7700000 1.135000       1.013000  
1 1 1 11 18 25 o 32.76000 0.5007000 32.75000 0.6559000 32.77000 0.7567000 -0.1526000E-01 1.001000  
1 1 1 11 18 26 o 27.85000 0.5290000 27.36000 0.7061000 28.34000 0.7879000 -0.9846000     1.058000  
1 1 1 11 18 27 o 30.31000 0.5076000 29.43000 0.7796000 31.19000 0.6504000 -1.760000      1.015000  
1 1 1 11 18 28 o 39.13000 0.5373000 38.25000 0.8532000 40.02000 0.6534000 -1.772000      1.075000  
1 1 1 11 18 29 o 17.17000 0.9747000 15.64000 1.770000  18.70000 0.8173000 -3.067000      1.949000  
1 1 1 11 18 30 o 11.64000 1.032000  12.95000 1.518000  10.34000 1.397000  2.605000       2.063000  
1 1 1 11 18 31 o 24.57000 0.6699000 24.97000 1.090000  24.16000 0.7791000 0.8088000      1.340000  
1 1 1 11 18 32 o 55.33000 0.5576000 55.32000 0.8125000 55.34000 0.7639000 -0.2437000E-01 1.115000  
1 1 1 11 18 33 o 19.10000 0.6976000 18.53000 1.134000  19.68000 0.8132000 -1.150000      1.395000  
1 1 1 11 18 34 o 32.51000 0.5198000 32.43000 0.8037000 32.59000 0.6596000 -0.1612000     1.040000  
1 1 1 11 18 35 o 34.27000 0.5186000 34.36000 0.7855000 34.18000 0.6772000 0.1763000      1.037000  
1 1 1 11 18 36 o 44.83000 0.5280000 44.57000 0.7807000 45.09000 0.7110000 -0.5283000     1.056000  
1 1 1 11 18 37 o 20.16000 0.7206000 19.52000 1.123000  20.81000 0.9029000 -1.284000      1.441000  
1 1 1 11 18 38 f 17.69000 0.7887000 18.02000 1.194000  17.37000 1.030000  0.6521000      1.577000  
1 1 1 11 18 39 o 10.86000 1.405000  10.44000 2.019000  11.29000 1.954000  -0.8458000     2.810000  
1 1 1 11 18 40 o 13.12000 1.779000  14.32000 1.602000  11.92000 3.177000  2.406000       3.558000  
1 1 1 11 18 41 o 13.21000 1.805000  13.62000 1.759000  12.79000 3.153000  0.8340000      3.611000  
1 1 1 11 18 42 o 10.82000 2.245000  12.33000 2.971000  9.319000 3.366000  3.009000       4.489000  
1 1 1 11 18 43 o 18.77000 1.587000  18.98000 2.041000  18.57000 2.431000  0.4150000      3.174000  
1 1 1 11 19 0  f 49.25000 0.7445000 49.25000 0.7445000 49.25000 0.7445000 0.000000       0.000000  
1 1 1 11 19 1  o 32.61000 0.6132000 32.44000 0.8599000 32.77000 0.8744000 -0.3313000     1.226000  
1 1 1 11 19 2  o 49.56000 0.6069000 49.04000 0.8479000 50.08000 0.8685000 -1.043000      1.214000  
1 1 1 11 19 3  o 139.9000 1.274000  140.3000 1.671000  139.5000 1.925000  0.8195000      2.549000  
1 1 1 11 19 4  o 115.8000 1.069000  115.1000 1.389000  116.5000 1.625000  -1.381000      2.137000  
1 1 1 11 19 5  o 87.79000 0.8923000 87.04000 1.253000  88.55000 1.270000  -1.508000      1.785000  
1 1 1 11 19 6  o 95.42000 1.068000  96.86000 1.371000  93.99000 1.638000  2.866000       2.136000  
1 1 1 11 19 7  o 85.45000 0.9267000 86.19000 1.085000  84.70000 1.502000  1.493000       1.853000  
1 1 1 11 19 8  o 25.57000 0.8371000 19.14000 1.379000  31.99000 0.9498000 -12.86000      1.674000  
1 1 1 11 19 9  o 159.7000 1.449000  160.8000 1.910000  158.6000 2.178000  2.242000       2.897000  
1 1 1 11 19 10 o 25.01000 1.221000  25.01000 1.221000  ?        ?         ?              ?         
1 1 1 11 19 11 o 68.52000 0.7527000 68.86000 0.8145000 68.17000 1.266000  0.6971000      1.505000  
1 1 1 11 19 12 o 58.17000 0.5879000 59.06000 0.7315000 57.27000 0.9205000 1.791000       1.176000  
1 1 1 11 19 13 o 51.90000 0.5821000 51.51000 0.7669000 52.29000 0.8759000 -0.7870000     1.164000  
1 1 1 11 19 14 o 51.71000 0.5493000 52.39000 0.6816000 51.04000 0.8615000 1.349000       1.099000  
1 1 1 11 19 15 o 55.21000 0.5959000 55.12000 0.7913000 55.31000 0.8912000 -0.1963000     1.192000  
1 1 1 11 19 16 o 14.90000 0.8427000 15.47000 1.025000  14.32000 1.338000  1.142000       1.685000  
1 1 1 11 19 17 o 37.21000 0.4951000 37.80000 0.6230000 36.62000 0.7696000 1.185000       0.9902000 
1 1 1 11 19 18 o 15.74000 0.7886000 16.55000 0.9644000 14.92000 1.248000  1.627000       1.577000  
1 1 1 11 19 19 o 74.12000 0.6827000 75.38000 0.8567000 72.86000 1.063000  2.518000       1.365000  
1 1 1 11 19 20 o 5.054000 1.448000  4.610000 1.942000  5.498000 2.148000  -0.8880000     2.896000  
1 1 1 11 19 21 o 48.72000 0.5521000 47.73000 0.7351000 49.72000 0.8240000 -1.996000      1.104000  
1 1 1 11 19 22 o 28.93000 0.5236000 29.87000 0.6794000 27.99000 0.7969000 1.882000       1.047000  
1 1 1 11 19 23 f 91.53000 0.8222000 91.23000 1.006000  91.84000 1.301000  -0.6059000     1.644000  
1 1 1 11 19 24 o 54.59000 0.5649000 53.74000 0.7011000 55.43000 0.8858000 -1.691000      1.130000  
1 1 1 11 19 25 o 114.0000 1.005000  114.2000 1.234000  113.9000 1.588000  0.3009000      2.011000  
1 1 1 11 19 26 o 64.53000 0.6253000 64.65000 0.7800000 64.41000 0.9776000 0.2371000      1.251000  
1 1 1 11 19 27 o 30.28000 0.6655000 28.14000 1.160000  32.42000 0.6529000 -4.278000      1.331000  
1 1 1 11 19 28 o 58.92000 0.7083000 57.99000 1.174000  59.84000 0.7923000 -1.844000      1.417000  
1 1 1 11 19 29 o 24.04000 0.6899000 22.24000 1.200000  25.85000 0.6807000 -3.611000      1.380000  
1 1 1 11 19 30 o 8.662000 1.581000  8.866000 2.556000  8.457000 1.863000  0.4092000      3.163000  
1 1 1 11 19 31 o 31.81000 0.5129000 32.46000 0.7853000 31.16000 0.6600000 1.300000       1.026000  
1 1 1 11 19 32 o 16.00000 0.8117000 15.90000 1.315000  16.10000 0.9518000 -0.1955000     1.623000  
1 1 1 11 19 33 o 22.04000 0.6285000 21.91000 0.9983000 22.16000 0.7639000 -0.2541000     1.257000  
1 1 1 11 19 34 f 22.77000 0.6276000 21.91000 0.9985000 23.63000 0.7608000 -1.718000      1.255000  
1 1 1 11 19 35 o 20.49000 0.6988000 20.82000 1.073000  20.16000 0.8954000 0.6630000      1.398000  
1 1 1 11 19 36 f 10.29000 1.358000  10.21000 2.112000  10.36000 1.707000  -0.1573000     2.716000  
1 1 1 11 19 37 o 4.756000 1.604000  3.958000 1.880000  5.553000 2.600000  -1.595000      3.208000  
1 1 1 11 19 38 o 14.75000 1.573000  15.14000 1.492000  14.36000 2.769000  0.7829000      3.146000  
1 1 1 11 19 39 o 21.80000 1.125000  22.14000 1.106000  21.46000 1.961000  0.6817000      2.251000  
1 1 1 11 19 40 o 12.84000 1.804000  13.75000 1.760000  11.94000 3.150000  1.812000       3.608000  
1 1 1 11 19 41 o 32.74000 1.057000  32.18000 1.405000  33.29000 1.580000  -1.107000      2.115000  
1 1 1 11 19 42 o 19.61000 1.515000  20.89000 1.835000  18.32000 2.411000  2.575000       3.030000  
1 1 1 11 20 0  o 99.24000 1.216000  99.24000 1.216000  99.24000 1.216000  0.000000       0.000000  
1 1 1 11 20 1  o 39.46000 0.6599000 43.96000 0.8873000 34.96000 0.9769000 9.004000       1.320000  
1 1 1 11 20 2  o 22.56000 0.7665000 24.28000 0.9669000 20.84000 1.190000  3.444000       1.533000  
1 1 1 11 20 3  o 66.02000 0.6214000 66.04000 0.8795000 66.00000 0.8780000 0.4024000E-01  1.243000  
1 1 1 11 20 4  o 20.95000 0.9079000 21.98000 1.322000  19.92000 1.245000  2.059000       1.816000  
1 1 1 11 20 5  o 88.90000 1.011000  90.07000 1.575000  87.73000 1.268000  2.340000       2.022000  
1 1 1 11 20 6  o 97.25000 0.9145000 95.91000 1.179000  98.59000 1.398000  -2.681000      1.829000  
1 1 1 11 20 7  o 53.18000 0.5976000 51.73000 0.7800000 54.64000 0.9057000 -2.909000      1.195000  
1 1 1 11 20 8  o 45.08000 0.6030000 44.99000 0.8508000 45.16000 0.8546000 -0.1689000     1.206000  
1 1 1 11 20 9  o 57.03000 0.6875000 56.47000 0.8003000 57.60000 1.118000  -1.136000      1.375000  
1 1 1 11 20 10 o 65.44000 0.7150000 66.42000 0.7811000 64.46000 1.198000  1.965000       1.430000  
1 1 1 11 20 11 o 52.43000 0.5502000 51.49000 0.6712000 53.37000 0.8720000 -1.873000      1.100000  
1 1 1 11 20 12 o 54.99000 0.5584000 55.72000 0.6915000 54.27000 0.8770000 1.454000       1.117000  
1 1 1 11 20 13 o 48.16000 0.5233000 47.07000 0.6343000 49.25000 0.8326000 -2.180000      1.047000  
1 1 1 11 20 14 o 25.13000 0.5412000 24.14000 0.6878000 26.12000 0.8358000 -1.973000      1.082000  
1 1 1 11 20 15 o 48.25000 0.5220000 48.06000 0.6424000 48.43000 0.8230000 -0.3659000     1.044000  
1 1 1 11 20 16 o 46.69000 0.5434000 46.96000 0.7263000 46.41000 0.8085000 0.5544000      1.087000  
1 1 1 11 20 17 o 46.16000 0.5120000 46.36000 0.6333000 45.95000 0.8046000 0.4019000      1.024000  
1 1 1 11 20 18 o 33.47000 0.4938000 33.39000 0.6228000 33.55000 0.7664000 -0.1543000     0.9875000 
1 1 1 11 20 19 o 20.82000 0.6099000 21.36000 0.7799000 20.29000 0.9378000 1.064000       1.220000  
1 1 1 11 20 20 o 36.21000 0.5127000 36.53000 0.6860000 35.88000 0.7623000 0.6411000      1.025000  
1 1 1 11 20 21 o 75.45000 0.6959000 75.99000 0.8641000 74.90000 1.091000  1.085000       1.392000  
1 1 1 11 20 22 o 22.15000 0.6058000 23.26000 0.7807000 21.04000 0.9266000 2.214000       1.212000  
1 1 1 11 20 23 o 58.84000 0.5861000 59.28000 0.7354000 58.39000 0.9128000 0.8877000      1.172000  
1 1 1 11 20 24 o 29.17000 0.5638000 27.67000 0.8241000 30.68000 0.7696000 -3.014000      1.128000  
1 1 1 11 20 25 o 26.83000 0.5477000 26.92000 0.7487000 26.73000 0.7996000 0.1911000      1.095000  
1 1 1 11 20 26 f 62.49000 0.6845000 61.07000 0.9679000 63.91000 0.9681000 -2.840000      1.369000  
1 1 1 11 20 27 o 33.59000 0.5765000 32.89000 0.9555000 34.29000 0.6453000 -1.394000      1.153000  
1 1 1 11 20 28 o 39.29000 0.5692000 39.47000 0.9332000 39.10000 0.6520000 0.3763000      1.138000  
1 1 1 11 20 29 f 57.62000 0.6604000 56.61000 0.9797000 58.63000 0.8857000 -2.022000      1.321000  
1 1 1 11 20 30 o 12.95000 0.9920000 12.68000 1.642000  13.23000 1.114000  -0.5586000     1.984000  
1 1 1 11 20 31 o 22.26000 0.6261000 22.51000 0.9912000 22.01000 0.7652000 0.5033000      1.252000  
1 1 1 11 20 32 o 36.74000 0.5135000 37.00000 0.7906000 36.48000 0.6553000 0.5195000      1.027000  
1 1 1 11 20 33 o 45.77000 0.5275000 45.14000 0.7887000 46.40000 0.7008000 -1.263000      1.055000  
1 1 1 11 20 34 o 21.13000 0.7546000 21.25000 1.073000  21.01000 1.061000  0.2348000      1.509000  
1 1 1 11 20 35 o 18.00000 1.398000  19.98000 1.128000  16.02000 2.558000  3.964000       2.796000  
1 1 1 11 20 36 o 49.27000 0.8985000 50.10000 0.8931000 48.45000 1.559000  1.650000       1.797000  
1 1 1 11 20 37 o 27.34000 0.9570000 27.51000 0.9656000 27.18000 1.653000  0.3358000      1.914000  
1 1 1 11 20 38 o 25.41000 1.020000  26.21000 1.008000  24.61000 1.775000  1.600000       2.041000  
1 1 1 11 20 39 o 18.07000 1.335000  17.75000 1.374000  18.38000 2.290000  -0.6349000     2.670000  
1 1 1 11 20 40 o 16.21000 1.779000  20.08000 1.816000  12.34000 3.060000  7.746000       3.558000  
1 1 1 11 20 41 o 8.320000 2.253000  8.660000 3.158000  7.979000 3.214000  0.6813000      4.506000  
1 1 1 11 21 0  o 36.13000 0.8076000 36.13000 0.8076000 36.13000 0.8076000 0.000000       0.000000  
1 1 1 11 21 1  o 66.41000 0.6120000 66.40000 0.8676000 66.42000 0.8635000 -0.1084000E-01 1.224000  
1 1 1 11 21 2  o 34.03000 0.6256000 33.58000 0.9557000 34.49000 0.8075000 -0.9156000     1.251000  
1 1 1 11 21 3  o 57.65000 0.5996000 58.05000 0.9064000 57.25000 0.7853000 0.7969000      1.199000  
1 1 1 11 21 4  o 17.99000 0.8950000 18.75000 1.285000  17.24000 1.246000  1.513000       1.790000  
1 1 1 11 21 5  o 14.73000 0.8658000 16.07000 1.229000  13.39000 1.220000  2.679000       1.732000  
1 1 1 11 21 6  f 64.24000 0.7858000 65.61000 1.237000  62.88000 0.9691000 2.728000       1.572000  
1 1 1 11 21 7  o 111.7000 1.232000  110.9000 1.547000  112.4000 1.919000  -1.571000      2.464000  
1 1 1 11 21 8  o 84.46000 0.9071000 84.30000 1.047000  84.62000 1.482000  -0.3226000     1.814000  
1 1 1 11 21 9  o 53.59000 0.6311000 53.40000 0.6788000 53.78000 1.064000  -0.3778000     1.262000  
1 1 1 11 21 10 o 76.69000 0.7055000 77.27000 0.8709000 76.10000 1.110000  1.177000       1.411000  
1 1 1 11 21 11 o 85.27000 0.8620000 85.72000 1.225000  84.81000 1.213000  0.9129000      1.724000  
1 1 1 11 21 12 o 64.19000 0.6198000 64.17000 0.7530000 64.22000 0.9846000 -0.4839000E-01 1.240000  
1 1 1 11 21 13 o 15.36000 0.8626000 14.28000 1.038000  16.43000 1.378000  -2.148000      1.725000  
1 1 1 11 21 14 o 57.57000 0.5700000 58.43000 0.7094000 56.72000 0.8924000 1.716000       1.140000  
1 1 1 11 21 15 o 25.32000 0.5388000 25.45000 0.6703000 25.19000 0.8437000 0.2662000      1.078000  
1 1 1 11 21 16 o 15.14000 0.9052000 13.67000 1.085000  16.61000 1.450000  -2.933000      1.810000  
1 1 1 11 21 17 o 95.27000 0.8490000 95.98000 1.048000  94.56000 1.336000  1.424000       1.698000  
1 1 1 11 21 18 o 35.53000 0.4953000 35.33000 0.6239000 35.74000 0.7694000 -0.4067000     0.9905000 
1 1 1 11 21 19 o 20.61000 0.6234000 20.22000 0.8191000 21.01000 0.9400000 -0.7933000     1.247000  
1 1 1 11 21 20 o 26.77000 0.5320000 26.12000 0.7113000 27.42000 0.7913000 -1.297000      1.064000  
1 1 1 11 21 21 o 33.54000 0.4993000 33.65000 0.6551000 33.44000 0.7537000 0.2082000      0.9987000 
1 1 1 11 21 22 o 5.391000 1.476000  4.911000 2.031000  5.871000 2.143000  -0.9594000     2.952000  
1 1 1 11 21 23 o 37.96000 0.5051000 38.07000 0.6639000 37.85000 0.7614000 0.2173000      1.010000  
1 1 1 11 21 24 o 72.96000 0.6845000 72.33000 0.8424000 73.59000 1.079000  -1.264000      1.369000  
1 1 1 11 21 25 o 13.75000 1.037000  14.62000 1.553000  12.87000 1.374000  1.751000       2.073000  
1 1 1 11 21 26 o 20.36000 0.6907000 19.54000 1.054000  21.18000 0.8926000 -1.641000      1.381000  
1 1 1 11 21 27 o 34.93000 0.7341000 33.02000 1.318000  36.84000 0.6470000 -3.829000      1.468000  
1 1 1 11 21 28 o 38.30000 0.7685000 38.05000 1.254000  38.54000 0.8887000 -0.4930000     1.537000  
1 1 1 11 21 29 o 13.29000 0.9441000 13.91000 1.494000  12.67000 1.155000  1.233000       1.888000  
1 1 1 11 21 30 o 44.55000 0.5155000 44.41000 0.7796000 44.69000 0.6746000 -0.2867000     1.031000  
1 1 1 11 21 31 o 28.76000 0.6036000 28.51000 0.8798000 29.01000 0.8267000 -0.4944000     1.207000  
1 1 1 11 21 32 o 37.32000 0.5682000 37.59000 0.8013000 37.05000 0.8059000 0.5480000      1.136000  
1 1 1 11 21 33 o 9.380000 1.805000  11.56000 1.936000  7.197000 3.046000  4.366000       3.609000  
1 1 1 11 21 34 o 31.59000 0.9045000 31.63000 0.8980000 31.55000 1.570000  0.7536000E-01  1.809000  
1 1 1 11 21 35 o 51.19000 0.9138000 52.42000 0.9133000 49.97000 1.583000  2.447000       1.828000  
1 1 1 11 21 36 o 27.05000 0.9915000 27.66000 0.9612000 26.44000 1.734000  1.219000       1.983000  
1 1 1 11 21 37 o 7.302000 2.019000  6.428000 2.514000  8.175000 3.159000  -1.747000      4.037000  
1 1 1 11 21 38 o 22.77000 1.099000  21.61000 1.180000  23.94000 1.854000  -2.332000      2.197000  
1 1 1 11 21 39 o 8.711000 2.276000  8.928000 3.146000  8.495000 3.289000  0.4328000      4.551000  
1 1 1 11 21 40 o 26.23000 1.190000  26.34000 1.570000  26.13000 1.788000  0.2116000      2.379000  
1 1 1 11 22 0  f 77.12000 1.386000  77.12000 1.386000  77.12000 1.386000  0.000000       0.000000  
1 1 1 11 22 1  o 82.76000 0.7826000 83.48000 1.190000  82.04000 1.017000  1.442000       1.565000  
1 1 1 11 22 2  o 54.10000 0.6940000 53.94000 1.068000  54.26000 0.8869000 -0.3182000     1.388000  
1 1 1 11 22 3  o 71.98000 0.7864000 70.80000 1.270000  73.15000 0.9278000 -2.353000      1.573000  
1 1 1 11 22 4  o 35.72000 0.5826000 33.14000 0.9568000 38.31000 0.6649000 -5.177000      1.165000  
1 1 1 11 22 5  o 100.6000 0.9332000 99.60000 1.403000  101.6000 1.231000  -1.998000      1.866000  
1 1 1 11 22 6  o 45.62000 0.6253000 46.49000 0.8339000 44.74000 0.9322000 1.756000       1.251000  
1 1 1 11 22 7  o 49.11000 0.5410000 49.07000 0.7185000 49.14000 0.8090000 -0.7100000E-01 1.082000  
1 1 1 11 22 8  o 44.20000 0.5318000 44.80000 0.8146000 43.60000 0.6839000 1.204000       1.064000  
1 1 1 11 22 9  o 69.18000 0.6250000 69.09000 0.8851000 69.27000 0.8828000 -0.1804000     1.250000  
1 1 1 11 22 10 o 45.17000 0.5333000 44.69000 0.6888000 45.64000 0.8145000 -0.9525000     1.067000  
1 1 1 11 22 11 o 71.10000 0.6927000 70.98000 0.9038000 71.23000 1.050000  -0.2507000     1.385000  
1 1 1 11 22 12 o 48.06000 0.5204000 48.86000 0.6459000 47.26000 0.8163000 1.601000       1.041000  
1 1 1 11 22 13 o 35.95000 0.4899000 35.70000 0.6145000 36.20000 0.7631000 -0.5017000     0.9798000 
1 1 1 11 22 14 o 46.42000 0.5823000 46.68000 0.8397000 46.17000 0.8069000 0.5068000      1.165000  
1 1 1 11 22 15 o 10.54000 1.201000  10.97000 1.475000  10.11000 1.895000  0.8663000      2.402000  
1 1 1 11 22 16 o 31.00000 0.5581000 31.13000 0.6297000 30.87000 0.9217000 0.2680000      1.116000  
1 1 1 11 22 17 o 25.02000 0.5452000 24.63000 0.6901000 25.40000 0.8444000 -0.7710000     1.090000  
1 1 1 11 22 18 o 43.36000 0.5045000 43.84000 0.6320000 42.89000 0.7866000 0.9540000      1.009000  
1 1 1 11 22 19 o 37.32000 0.4952000 36.86000 0.6273000 37.78000 0.7664000 -0.9163000     0.9904000 
1 1 1 11 22 20 o 28.57000 0.5190000 29.47000 0.6737000 27.67000 0.7897000 1.798000       1.038000  
1 1 1 11 22 21 o 5.824000 1.507000  5.133000 2.064000  6.515000 2.195000  -1.382000      3.013000  
1 1 1 11 22 22 o 92.79000 0.8322000 93.50000 1.032000  92.08000 1.306000  1.420000       1.664000  
1 1 1 11 22 23 o 34.92000 0.5528000 35.68000 0.7953000 34.16000 0.7679000 1.518000       1.106000  
1 1 1 11 22 24 o 16.61000 0.9074000 15.19000 1.477000  18.03000 1.054000  -2.838000      1.815000  
1 1 1 11 22 25 o 30.43000 0.5659000 30.67000 0.8237000 30.19000 0.7761000 0.4883000      1.132000  
1 1 1 11 22 26 f 21.87000 0.8036000 20.93000 1.270000  22.81000 0.9846000 -1.873000      1.607000  
1 1 1 11 22 27 f 16.22000 0.8391000 15.39000 1.372000  17.06000 0.9670000 -1.667000      1.678000  
1 1 1 11 22 28 o 17.34000 0.8292000 16.91000 1.270000  17.77000 1.066000  -0.8573000     1.658000  
1 1 1 11 22 29 o 36.68000 0.5550000 36.29000 0.7908000 37.08000 0.7790000 -0.7897000     1.110000  
1 1 1 11 22 30 o 24.02000 0.6723000 24.01000 0.9903000 24.04000 0.9097000 -0.2794000E-01 1.345000  
1 1 1 11 22 31 o 13.32000 1.868000  12.40000 2.201000  14.25000 3.019000  -1.849000      3.736000  
1 1 1 11 22 32 o 28.92000 0.9541000 29.06000 0.9441000 28.77000 1.658000  0.2837000      1.908000  
1 1 1 11 22 33 o 13.46000 1.687000  14.12000 1.634000  12.80000 2.952000  1.325000       3.374000  
1 1 1 11 22 34 o 35.63000 0.8856000 36.23000 0.8767000 35.04000 1.539000  1.182000       1.771000  
1 1 1 11 22 35 f 14.96000 1.614000  15.13000 1.636000  14.79000 2.783000  0.3389000      3.229000  
1 1 1 11 22 36 o 42.09000 0.8967000 42.97000 0.9002000 41.21000 1.551000  1.769000       1.793000  
1 1 1 11 22 37 o 9.359000 2.137000  7.953000 2.613000  10.76000 3.383000  -2.812000      4.275000  
1 1 1 11 22 38 o 31.36000 1.112000  32.45000 1.443000  30.28000 1.693000  2.169000       2.224000  
1 1 1 11 22 39 o 23.34000 1.335000  23.27000 1.776000  23.41000 1.995000  -0.1438000     2.671000  
1 1 1 11 23 0  o 96.63000 1.356000  96.63000 1.356000  96.63000 1.356000  0.000000       0.000000  
1 1 1 11 23 1  o 91.47000 0.8536000 91.13000 1.285000  91.81000 1.124000  -0.6798000     1.707000  
1 1 1 11 23 2  o 85.52000 0.9094000 84.69000 1.473000  86.34000 1.067000  -1.649000      1.819000  
1 1 1 11 23 3  o 52.87000 0.6085000 52.75000 0.8694000 52.99000 0.8516000 -0.2332000     1.217000  
1 1 1 11 23 4  o 41.52000 0.6020000 43.74000 0.8176000 39.30000 0.8838000 4.446000       1.204000  
1 1 1 11 23 5  o 47.34000 0.5719000 47.72000 0.8235000 46.96000 0.7940000 0.7551000      1.144000  
1 1 1 11 23 6  o 15.77000 0.8341000 17.27000 0.9397000 14.26000 1.378000  3.011000       1.668000  
1 1 1 11 23 7  o 49.16000 0.5014000 49.53000 0.7141000 48.80000 0.7041000 0.7304000      1.003000  
1 1 1 11 23 8  o 49.69000 0.5046000 49.97000 0.7180000 49.41000 0.7092000 0.5686000      1.009000  
1 1 1 11 23 9  o 73.15000 0.6539000 73.49000 0.9294000 72.82000 0.9201000 0.6718000      1.308000  
1 1 1 11 23 10 o 20.31000 0.6096000 20.83000 0.8170000 19.78000 0.9050000 1.052000       1.219000  
1 1 1 11 23 11 f 15.95000 0.6894000 16.84000 0.9556000 15.07000 0.9939000 1.769000       1.379000  
1 1 1 11 23 12 o 4.783000 1.368000  4.560000 1.912000  5.007000 1.958000  -0.4475000     2.736000  
1 1 1 11 23 13 o 51.06000 0.5570000 50.39000 0.7241000 51.73000 0.8466000 -1.349000      1.114000  
1 1 1 11 23 14 o 17.54000 0.7121000 18.13000 0.9072000 16.96000 1.098000  1.165000       1.424000  
1 1 1 11 23 15 o 43.61000 0.5040000 43.67000 0.6278000 43.55000 0.7886000 0.1151000      1.008000  
1 1 1 11 23 16 o 25.14000 0.5411000 25.47000 0.6722000 24.81000 0.8481000 0.6574000      1.082000  
1 1 1 11 23 17 o 55.25000 0.6306000 54.27000 0.8965000 56.23000 0.8872000 -1.964000      1.261000  
1 1 1 11 23 18 f 32.74000 0.5891000 33.16000 0.8817000 32.32000 0.7815000 0.8443000      1.178000  
1 1 1 11 23 19 o 56.40000 0.6431000 56.22000 0.7080000 56.59000 1.074000  -0.3690000     1.286000  
1 1 1 11 23 20 o 19.13000 0.7100000 18.49000 0.8866000 19.78000 1.109000  -1.287000      1.420000  
1 1 1 11 23 21 o 27.83000 0.5277000 27.66000 0.6861000 28.01000 0.8021000 -0.3523000     1.055000  
1 1 1 11 23 22 o 11.23000 1.170000  10.48000 1.811000  11.98000 1.482000  -1.496000      2.340000  
1 1 1 11 23 23 o 41.10000 0.5781000 39.92000 0.8501000 42.27000 0.7836000 -2.351000      1.156000  
1 1 1 11 23 24 o 10.40000 1.207000  10.20000 1.737000  10.60000 1.677000  -0.4005000     2.415000  
1 1 1 11 23 25 o 51.99000 0.6901000 52.42000 0.9510000 51.56000 1.000000  0.8608000      1.380000  
1 1 1 11 23 26 o 28.91000 0.7707000 27.55000 0.8635000 30.27000 1.277000  -2.727000      1.541000  
1 1 1 11 23 27 o 9.790000 1.581000  9.464000 2.163000  10.12000 2.306000  -0.6518000     3.161000  
1 1 1 11 23 28 o 30.22000 0.9064000 31.03000 0.8346000 29.42000 1.609000  1.616000       1.813000  
1 1 1 11 23 29 o 31.73000 0.9096000 31.00000 0.8496000 32.46000 1.609000  -1.462000      1.819000  
1 1 1 11 23 30 o 52.08000 0.9260000 52.13000 0.8984000 52.03000 1.619000  0.9893000E-01  1.852000  
1 1 1 11 23 31 o 41.96000 0.8920000 41.85000 0.8730000 42.07000 1.556000  -0.2189000     1.784000  
1 1 1 11 23 32 o 32.88000 0.9087000 31.76000 0.9191000 33.99000 1.568000  -2.224000      1.817000  
1 1 1 11 23 33 o 16.93000 1.412000  16.80000 1.443000  17.07000 2.429000  -0.2651000     2.825000  
1 1 1 11 23 34 o 8.447000 2.170000  7.641000 2.837000  9.254000 3.283000  -1.613000      4.339000  
1 1 1 11 23 35 o 17.74000 1.384000  16.31000 1.600000  19.17000 2.258000  -2.852000      2.767000  
1 1 1 11 23 36 o 20.92000 1.272000  20.92000 1.389000  20.91000 2.131000  0.8070000E-02  2.544000  
1 1 1 11 23 37 o 6.590000 2.063000  6.091000 2.759000  7.088000 3.067000  -0.9969000     4.125000  
1 1 1 11 23 38 o 50.96000 1.628000  ?        ?         50.96000 1.628000  ?              ?         
1 1 1 11 24 0  o 57.94000 0.8963000 57.94000 0.8963000 57.94000 0.8963000 0.000000       0.000000  
1 1 1 11 24 1  o 64.66000 0.6884000 64.89000 0.9842000 64.43000 0.9627000 0.4658000      1.377000  
1 1 1 11 24 2  o 65.65000 0.7476000 64.97000 1.223000  66.33000 0.8594000 -1.358000      1.495000  
1 1 1 11 24 3  o 69.60000 0.6852000 69.85000 1.045000  69.34000 0.8866000 0.5088000      1.370000  
1 1 1 11 24 4  o 37.84000 0.6158000 38.51000 0.7960000 37.17000 0.9398000 1.331000       1.232000  
1 1 1 11 24 5  o 64.12000 0.6368000 63.85000 0.8356000 64.40000 0.9613000 -0.5456000     1.274000  
1 1 1 11 24 6  o 20.83000 0.5975000 20.93000 0.8073000 20.73000 0.8811000 0.1980000      1.195000  
1 1 1 11 24 7  o 41.98000 0.4757000 42.23000 0.6794000 41.73000 0.6659000 0.4994000      0.9513000 
1 1 1 11 24 8  o 27.87000 0.4789000 27.32000 0.6888000 28.42000 0.6656000 -1.100000      0.9578000 
1 1 1 11 24 9  o 33.71000 0.5080000 32.57000 0.6617000 34.86000 0.7711000 -2.293000      1.016000  
1 1 1 11 24 10 o 42.03000 0.4711000 42.24000 0.6730000 41.82000 0.6595000 0.4201000      0.9423000 
1 1 1 11 24 11 o 21.05000 0.5550000 21.36000 0.7840000 20.75000 0.7857000 0.6014000      1.110000  
1 1 1 11 24 12 o 38.84000 0.4647000 39.48000 0.6617000 38.19000 0.6528000 1.289000       0.9295000 
1 1 1 11 24 13 o 43.03000 0.5258000 44.38000 0.8170000 41.68000 0.6622000 2.698000       1.052000  
1 1 1 11 24 14 o 42.40000 0.4778000 43.23000 0.6902000 41.57000 0.6609000 1.664000       0.9556000 
1 1 1 11 24 15 o 17.33000 0.6549000 17.05000 0.9708000 17.61000 0.8794000 -0.5546000     1.310000  
1 1 1 11 24 16 o 29.68000 0.4783000 30.15000 0.6784000 29.22000 0.6744000 0.9357000      0.9566000 
1 1 1 11 24 17 o 33.12000 0.5156000 33.01000 0.6747000 33.22000 0.7799000 -0.2087000     1.031000  
1 1 1 11 24 18 o 43.00000 0.5242000 42.67000 0.6845000 43.33000 0.7940000 -0.6522000     1.048000  
1 1 1 11 24 19 f 33.17000 0.5144000 32.94000 0.6806000 33.40000 0.7716000 -0.4589000     1.029000  
1 1 1 11 24 20 o 12.67000 0.9765000 13.51000 1.202000  11.82000 1.540000  1.682000       1.953000  
1 1 1 11 24 21 o 20.46000 0.7598000 20.46000 1.196000  20.46000 0.9377000 0.5020000E-02  1.520000  
1 1 1 11 24 22 o 32.73000 0.5753000 33.60000 0.8479000 31.87000 0.7777000 1.739000       1.151000  
1 1 1 11 24 23 o 34.62000 0.6060000 31.71000 0.7986000 37.54000 0.9117000 -5.825000      1.212000  
1 1 1 11 24 24 o 23.99000 0.9085000 23.54000 1.151000  24.44000 1.406000  -0.8991000     1.817000  
1 1 1 11 24 25 o 46.21000 0.6484000 44.97000 0.7674000 47.46000 1.045000  -2.482000      1.297000  
1 1 1 11 24 26 o 9.833000 1.876000  11.16000 1.858000  8.504000 3.259000  2.657000       3.752000  
1 1 1 11 24 27 o 28.06000 0.9629000 27.74000 0.9309000 28.37000 1.686000  -0.6234000     1.926000  
1 1 1 11 24 28 o 41.68000 0.8795000 41.78000 0.8512000 41.58000 1.539000  0.1968000      1.759000  
1 1 1 11 24 29 o 8.004000 2.048000  7.491000 2.484000  8.517000 3.258000  -1.027000      4.096000  
1 1 1 11 24 30 o 44.03000 0.9007000 44.34000 0.8665000 43.73000 1.579000  0.6078000      1.801000  
1 1 1 11 24 31 o 50.65000 0.9338000 49.92000 0.8975000 51.38000 1.638000  -1.464000      1.868000  
1 1 1 11 24 32 o 17.92000 1.342000  17.37000 1.373000  18.47000 2.307000  -1.104000      2.684000  
1 1 1 11 24 33 o 35.58000 0.8960000 35.83000 0.9056000 35.33000 1.546000  0.5073000      1.792000  
1 1 1 11 24 34 o 29.04000 0.9715000 29.70000 0.9649000 28.38000 1.687000  1.322000       1.943000  
1 1 1 11 24 35 o 23.93000 1.127000  24.22000 1.227000  23.64000 1.891000  0.5790000      2.255000  
1 1 1 11 24 36 o 37.04000 1.066000  37.83000 1.423000  36.25000 1.587000  1.584000       2.132000  
1 1 1 11 25 0  o 33.60000 0.7638000 33.60000 0.7638000 33.60000 0.7638000 0.000000       0.000000  
1 1 1 11 25 1  o 35.89000 0.6191000 37.40000 1.005000  34.39000 0.7238000 3.014000       1.238000  
1 1 1 11 25 2  o 20.03000 0.6703000 19.94000 1.010000  20.12000 0.8813000 -0.1819000     1.341000  
1 1 1 11 25 3  o 24.06000 0.5992000 23.69000 0.8921000 24.44000 0.8003000 -0.7498000     1.198000  
1 1 1 11 25 4  o 18.53000 0.6469000 19.30000 0.8327000 17.75000 0.9903000 1.549000       1.294000  
1 1 1 11 25 5  o 5.366000 1.405000  5.243000 1.978000  5.488000 1.995000  -0.2455000     2.810000  
1 1 1 11 25 6  f 7.921000 1.287000  9.452000 1.619000  6.389000 2.000000  3.063000       2.573000  
1 1 1 11 25 7  o 49.19000 0.5023000 49.68000 0.7196000 48.69000 0.7009000 0.9832000      1.005000  
1 1 1 11 25 8  o 23.78000 0.5211000 24.58000 0.7360000 22.98000 0.7378000 1.599000       1.042000  
1 1 1 11 25 9  o 37.71000 0.4668000 38.53000 0.6665000 36.90000 0.6536000 1.631000       0.9335000 
1 1 1 11 25 10 o 18.72000 0.6124000 18.16000 0.8966000 19.28000 0.8343000 -1.118000      1.225000  
1 1 1 11 25 11 o 14.39000 0.7630000 14.46000 1.088000  14.33000 1.070000  0.1333000      1.526000  
1 1 1 11 25 12 o 18.45000 0.6187000 19.55000 0.8489000 17.36000 0.9002000 2.191000       1.237000  
1 1 1 11 25 13 f 4.182000 1.296000  4.061000 1.820000  4.304000 1.845000  -0.2424000     2.592000  
1 1 1 11 25 14 o 38.75000 0.4674000 39.63000 0.6745000 37.88000 0.6471000 1.741000       0.9347000 
1 1 1 11 25 15 o 39.85000 0.4762000 40.03000 0.6776000 39.67000 0.6693000 0.3590000      0.9524000 
1 1 1 11 25 16 o 14.59000 0.7856000 15.21000 1.073000  13.97000 1.147000  1.244000       1.571000  
1 1 1 11 25 17 o 24.08000 0.5316000 24.72000 0.7497000 23.45000 0.7538000 1.271000       1.063000  
1 1 1 11 25 18 o 13.91000 0.8249000 13.18000 1.237000  14.65000 1.092000  -1.470000      1.650000  
1 1 1 11 25 19 o 7.719000 1.405000  8.289000 1.952000  7.149000 2.021000  1.140000       2.809000  
1 1 1 11 25 20 o 25.75000 0.6191000 25.04000 0.9939000 26.46000 0.7385000 -1.423000      1.238000  
1 1 1 11 25 21 o 12.04000 1.291000  11.52000 1.688000  12.56000 1.953000  -1.034000      2.582000  
1 1 1 11 25 22 o 27.45000 0.6986000 26.70000 0.9265000 28.19000 1.046000  -1.485000      1.397000  
1 1 1 11 25 23 o 4.211000 1.962000  4.211000 1.962000  ?        ?         ?              ?         
1 1 1 11 25 24 o 28.75000 1.052000  28.63000 1.185000  28.87000 1.738000  -0.2458000     2.104000  
1 1 1 11 25 25 o 22.29000 1.334000  22.90000 1.700000  21.68000 2.057000  1.213000       2.668000  
1 1 1 11 25 26 o 23.88000 1.015000  23.88000 1.015000  ?        ?         ?              ?         
1 1 1 11 25 27 o 38.62000 0.8470000 38.62000 0.8470000 ?        ?         ?              ?         
1 1 1 11 25 28 o 8.633000 2.040000  5.883000 2.380000  11.38000 3.314000  -5.501000      4.080000  
1 1 1 11 25 29 o 45.75000 0.9052000 46.59000 0.8838000 44.91000 1.580000  1.681000       1.810000  
1 1 1 11 25 30 o 13.76000 1.797000  13.98000 1.679000  13.54000 3.178000  0.4441000      3.594000  
1 1 1 11 25 31 o 33.00000 0.9370000 32.75000 0.9109000 33.26000 1.638000  -0.5019000     1.874000  
1 1 1 11 25 32 o 6.339000 1.956000  4.585000 2.127000  8.094000 3.284000  -3.509000      3.912000  
1 1 1 11 25 33 o 9.180000 2.097000  9.035000 2.511000  9.325000 3.359000  -0.2908000     4.193000  
1 1 1 11 25 34 o 34.61000 1.090000  35.27000 1.436000  33.95000 1.641000  1.323000       2.181000  
1 1 1 11 25 35 o 29.97000 1.148000  29.65000 1.541000  30.29000 1.702000  -0.6356000     2.296000  
1 1 1 11 26 0  o 16.05000 1.665000  16.05000 1.665000  16.05000 1.665000  0.000000       0.000000  
1 1 1 11 26 1  o 51.63000 0.6076000 52.15000 0.8701000 51.10000 0.8483000 1.054000       1.215000  
1 1 1 11 26 2  o 11.37000 1.100000  11.69000 1.322000  11.05000 1.758000  0.6424000      2.200000  
1 1 1 11 26 3  o 47.03000 0.6125000 48.09000 0.7972000 45.97000 0.9300000 2.122000       1.225000  
1 1 1 11 26 4  o 42.95000 0.5088000 44.08000 0.6826000 41.83000 0.7547000 2.249000       1.018000  
1 1 1 11 26 5  o 58.94000 0.5610000 59.02000 0.7980000 58.86000 0.7886000 0.1540000      1.122000  
1 1 1 11 26 6  o 12.72000 0.9880000 13.70000 1.143000  11.74000 1.612000  1.959000       1.976000  
1 1 1 11 26 7  o 22.12000 0.5485000 22.20000 0.7837000 22.04000 0.7675000 0.1545000      1.097000  
1 1 1 11 26 8  o 30.41000 0.4754000 30.91000 0.6841000 29.91000 0.6603000 0.9974000      0.9508000 
1 1 1 11 26 9  o 9.279000 1.192000  8.744000 1.804000  9.815000 1.558000  -1.071000      2.384000  
1 1 1 11 26 10 o 30.79000 0.4734000 31.76000 0.6741000 29.82000 0.6649000 1.936000       0.9469000 
1 1 1 11 26 11 f 15.77000 0.7124000 15.94000 1.023000  15.59000 0.9919000 0.3445000      1.425000  
1 1 1 11 26 12 o 30.84000 0.4741000 31.51000 0.6788000 30.17000 0.6620000 1.346000       0.9481000 
1 1 1 11 26 13 o 8.155000 1.325000  8.288000 1.895000  8.022000 1.853000  0.2659000      2.650000  
1 1 1 11 26 14 o 17.67000 0.6662000 17.71000 0.9497000 17.64000 0.9347000 0.7035000E-01  1.332000  
1 1 1 11 26 15 o 16.03000 0.7311000 16.78000 0.9975000 15.28000 1.069000  1.504000       1.462000  
1 1 1 11 26 16 o 40.35000 0.5251000 39.76000 0.6791000 40.94000 0.8011000 -1.177000      1.050000  
1 1 1 11 26 17 o 12.10000 0.9728000 13.19000 1.256000  11.01000 1.486000  2.185000       1.946000  
1 1 1 11 26 18 o 28.51000 0.5676000 29.08000 0.8030000 27.93000 0.8023000 1.145000       1.135000  
1 1 1 11 26 19 o 15.67000 0.9905000 17.17000 1.325000  14.16000 1.473000  3.012000       1.981000  
1 1 1 11 26 20 o 5.533000 1.595000  6.045000 2.327000  5.021000 2.182000  1.024000       3.190000  
1 1 1 11 26 21 o 17.17000 1.479000  16.82000 1.736000  17.52000 2.395000  -0.7033000     2.959000  
1 1 1 11 26 22 o 36.40000 0.8262000 36.40000 0.8262000 ?        ?         ?              ?         
1 1 1 11 26 23 o 29.28000 0.9249000 29.07000 0.8516000 29.50000 1.642000  -0.4312000     1.850000  
1 1 1 11 26 24 o 22.25000 1.083000  23.34000 0.9284000 21.17000 1.958000  2.174000       2.167000  
1 1 1 11 26 25 f 28.55000 0.9398000 29.95000 0.8537000 27.15000 1.675000  2.800000       1.880000  
1 1 1 11 26 26 f 9.437000 2.035000  8.124000 2.307000  10.75000 3.354000  -2.627000      4.071000  
1 1 1 11 26 27 o 16.79000 1.625000  19.67000 1.182000  13.91000 3.028000  5.758000       3.251000  
1 1 1 11 26 28 o 32.05000 1.077000  32.18000 1.438000  31.93000 1.604000  0.2488000      2.154000  
1 1 1 11 26 29 o 19.11000 1.409000  21.23000 1.292000  17.00000 2.505000  4.225000       2.819000  
1 1 1 11 26 30 o 6.662000 2.535000  6.662000 2.535000  ?        ?         ?              ?         
1 1 1 11 26 31 o 22.40000 1.139000  22.40000 1.139000  ?        ?         ?              ?         
1 1 1 11 26 32 o 19.86000 1.360000  20.41000 1.244000  19.31000 2.420000  1.103000       2.721000  
1 1 1 11 26 33 o 29.13000 1.188000  28.89000 1.565000  29.37000 1.788000  -0.4761000     2.376000  
1 1 1 11 26 34 o 22.98000 1.426000  23.94000 1.785000  22.01000 2.223000  1.929000       2.851000  
1 1 1 11 27 0  o 3.293000 2.236000  3.293000 2.236000  3.293000 2.236000  0.000000       0.000000  
1 1 1 11 27 1  o 47.28000 0.8448000 45.01000 0.6914000 49.55000 1.542000  -4.540000      1.690000  
1 1 1 11 27 2  o 11.72000 1.150000  11.13000 1.406000  12.32000 1.820000  -1.192000      2.299000  
1 1 1 11 27 3  o 30.05000 0.5045000 30.21000 0.6794000 29.89000 0.7460000 0.3204000      1.009000  
1 1 1 11 27 4  o 22.79000 0.5656000 22.51000 0.7810000 23.08000 0.8182000 -0.5629000     1.131000  
1 1 1 11 27 5  o 17.58000 0.6458000 17.45000 0.9434000 17.71000 0.8822000 -0.2658000     1.292000  
1 1 1 11 27 6  o 22.63000 0.5824000 22.39000 0.8890000 22.86000 0.7526000 -0.4741000     1.165000  
1 1 1 11 27 7  o 46.73000 0.4970000 47.25000 0.7109000 46.22000 0.6948000 1.029000       0.9940000 
1 1 1 11 27 8  o 32.53000 0.4783000 32.90000 0.6862000 32.17000 0.6666000 0.7341000      0.9567000 
1 1 1 11 27 9  o 26.31000 0.5073000 26.30000 0.7324000 26.33000 0.7020000 -0.2538000E-01 1.015000  
1 1 1 11 27 10 o 22.66000 0.5535000 22.80000 0.7954000 22.52000 0.7701000 0.2849000      1.107000  
1 1 1 11 27 11 o 20.71000 0.5900000 20.72000 0.8545000 20.69000 0.8136000 0.2493000E-01  1.180000  
1 1 1 11 27 12 o 38.88000 0.4824000 39.04000 0.6952000 38.71000 0.6688000 0.3378000      0.9647000 
1 1 1 11 27 13 o 51.07000 0.5258000 51.52000 0.7507000 50.61000 0.7364000 0.9053000      1.052000  
1 1 1 11 27 14 o 49.11000 0.5884000 49.53000 0.8402000 48.69000 0.8241000 0.8367000      1.177000  
1 1 1 11 27 15 o 29.49000 0.5119000 30.13000 0.7248000 28.86000 0.7229000 1.262000       1.024000  
1 1 1 11 27 16 o 37.84000 0.5242000 38.84000 0.6994000 36.85000 0.7811000 1.998000       1.048000  
1 1 1 11 27 17 o 22.68000 0.7189000 23.17000 1.082000  22.20000 0.9466000 0.9681000      1.438000  
1 1 1 11 27 18 o 17.46000 1.199000  17.10000 1.793000  17.82000 1.592000  -0.7223000     2.398000  
1 1 1 11 27 19 o 22.66000 1.176000  21.96000 1.389000  23.37000 1.898000  -1.413000      2.352000  
1 1 1 11 27 20 o 8.482000 2.762000  8.482000 2.762000  ?        ?         ?              ?         
1 1 1 11 27 21 o 30.74000 0.8274000 30.74000 0.8274000 ?        ?         ?              ?         
1 1 1 11 27 22 o 35.03000 0.8620000 35.23000 0.8112000 34.83000 1.521000  0.4033000      1.724000  
1 1 1 11 27 23 o 23.56000 1.045000  23.90000 0.9517000 23.22000 1.861000  0.6873000      2.090000  
1 1 1 11 27 24 o 28.35000 0.9477000 29.26000 0.8546000 27.45000 1.692000  1.808000       1.895000  
1 1 1 11 27 25 o 9.497000 1.824000  11.27000 1.833000  7.728000 3.155000  3.538000       3.649000  
1 1 1 11 27 26 o 42.81000 0.8788000 43.29000 0.8395000 42.33000 1.544000  0.9630000      1.758000  
1 1 1 11 27 27 o 24.69000 1.039000  23.80000 0.9883000 25.58000 1.829000  -1.787000      2.079000  
1 1 1 11 27 28 o 16.89000 1.564000  18.93000 1.189000  14.85000 2.894000  4.074000       3.129000  
1 1 1 11 27 29 o 33.62000 0.9299000 32.67000 0.9158000 34.57000 1.619000  -1.900000      1.860000  
1 1 1 11 27 30 o 11.54000 2.000000  12.19000 2.031000  10.89000 3.446000  1.301000       4.000000  
1 1 1 11 27 31 o 23.25000 1.214000  22.56000 1.309000  23.94000 2.044000  -1.384000      2.427000  
1 1 1 11 27 32 o 20.13000 2.430000  ?        ?         20.13000 2.430000  ?              ?         
1 1 1 11 27 33 o 6.521000 2.992000  ?        ?         6.521000 2.992000  ?              ?         
1 1 1 11 28 0  o 36.14000 0.7656000 36.14000 0.7656000 36.14000 0.7656000 0.000000       0.000000  
1 1 1 11 28 1  o 20.34000 0.7682000 20.70000 0.8267000 19.99000 1.295000  0.7093000      1.536000  
1 1 1 11 28 2  o 20.57000 0.8112000 20.71000 0.8165000 20.44000 1.402000  0.2664000      1.622000  
1 1 1 11 28 3  o 21.99000 0.6618000 20.40000 0.9569000 23.58000 0.9144000 -3.177000      1.324000  
1 1 1 11 28 4  o 40.78000 0.5118000 41.28000 0.6921000 40.28000 0.7542000 0.9955000      1.024000  
1 1 1 11 28 5  o 33.23000 0.5079000 33.35000 0.6838000 33.12000 0.7513000 0.2315000      1.016000  
1 1 1 11 28 6  o 29.39000 0.4942000 29.39000 0.7038000 29.40000 0.6939000 -0.1151000E-01 0.9883000 
1 1 1 11 28 7  o 40.62000 0.4849000 41.35000 0.6929000 39.90000 0.6785000 1.446000       0.9698000 
1 1 1 11 28 8  o 18.51000 0.6494000 19.43000 0.8995000 17.59000 0.9370000 1.839000       1.299000  
1 1 1 11 28 9  o 59.68000 0.5730000 60.16000 0.8194000 59.20000 0.8013000 0.9582000      1.146000  
1 1 1 11 28 10 o 24.49000 0.5907000 25.92000 0.7787000 23.05000 0.8884000 2.873000       1.181000  
1 1 1 11 28 11 o 48.25000 0.5183000 48.62000 0.7419000 47.88000 0.7239000 0.7446000      1.037000  
1 1 1 11 28 12 o 19.37000 0.6816000 19.69000 0.9480000 19.06000 0.9796000 0.6261000      1.363000  
1 1 1 11 28 13 o 24.91000 0.5748000 25.36000 0.8034000 24.47000 0.8224000 0.8928000      1.150000  
1 1 1 11 28 14 o 16.94000 0.7562000 17.30000 1.049000  16.59000 1.090000  0.7087000      1.512000  
1 1 1 11 28 15 o 28.42000 0.6660000 28.48000 0.8622000 28.36000 1.015000  0.1157000      1.332000  
1 1 1 11 28 16 o 30.90000 0.7226000 30.12000 0.9770000 31.67000 1.065000  -1.548000      1.445000  
1 1 1 11 28 17 o 23.45000 0.8757000 23.49000 1.199000  23.41000 1.277000  0.8662000E-01  1.751000  
1 1 1 11 28 18 o 30.03000 0.8024000 29.60000 1.148000  30.46000 1.121000  -0.8579000     1.605000  
1 1 1 11 28 19 o 27.86000 1.145000  27.86000 1.145000  ?        ?         ?              ?         
1 1 1 11 28 20 o 39.47000 0.8943000 39.65000 0.8235000 39.29000 1.588000  0.3634000      1.789000  
1 1 1 11 28 21 f 7.178000 2.003000  5.914000 2.300000  8.441000 3.281000  -2.527000      4.007000  
1 1 1 11 28 22 o 6.901000 1.977000  5.851000 2.309000  7.950000 3.211000  -2.099000      3.955000  
1 1 1 11 28 23 o 17.84000 1.366000  18.85000 1.133000  16.84000 2.486000  2.013000       2.732000  
1 1 1 11 28 24 o 10.16000 1.913000  10.80000 1.899000  9.527000 3.321000  1.272000       3.825000  
1 1 1 11 28 25 o 11.52000 1.885000  10.80000 1.967000  12.24000 3.216000  -1.442000      3.770000  
1 1 1 11 28 26 o 23.38000 1.110000  23.84000 0.9785000 22.92000 1.992000  0.9189000      2.219000  
1 1 1 11 28 27 o 15.42000 1.554000  14.55000 1.499000  16.30000 2.722000  -1.754000      3.108000  
1 1 1 11 28 28 o 30.42000 0.9789000 31.24000 0.8866000 29.60000 1.746000  1.631000       1.958000  
1 1 1 11 28 29 o 25.80000 1.075000  25.34000 0.9915000 26.26000 1.908000  -0.9221000     2.150000  
1 1 1 11 28 30 o 22.64000 1.338000  24.54000 1.235000  20.74000 2.374000  3.797000       2.676000  
1 1 1 11 28 31 o 10.69000 2.371000  12.24000 3.203000  9.143000 3.498000  3.093000       4.743000  
1 1 1 11 28 32 o 21.48000 2.197000  ?        ?         21.48000 2.197000  ?              ?         
1 1 1 11 29 0  o 7.936000 2.660000  7.936000 2.660000  7.936000 2.660000  0.000000       0.000000  
1 1 1 11 29 1  o 46.18000 0.5462000 45.61000 0.8124000 46.75000 0.7302000 -1.141000      1.092000  
1 1 1 11 29 2  o 28.52000 0.6957000 26.90000 0.7526000 30.14000 1.170000  -3.244000      1.391000  
1 1 1 11 29 3  o 22.07000 0.8190000 22.00000 0.8559000 22.14000 1.397000  -0.1469000     1.638000  
1 1 1 11 29 4  f 31.41000 0.5048000 31.89000 0.7096000 30.93000 0.7182000 0.9628000      1.010000  
1 1 1 11 29 5  o 35.96000 0.5251000 36.56000 0.6965000 35.36000 0.7861000 1.200000       1.050000  
1 1 1 11 29 6  o 36.52000 0.5260000 37.22000 0.6977000 35.82000 0.7873000 1.397000       1.052000  
1 1 1 11 29 7  o 18.38000 0.6751000 18.61000 0.9599000 18.15000 0.9495000 0.4543000      1.350000  
1 1 1 11 29 8  o 5.778000 1.506000  5.903000 2.169000  5.653000 2.091000  0.2501000      3.013000  
1 1 1 11 29 9  o 35.02000 0.4954000 35.92000 0.7121000 34.12000 0.6890000 1.798000       0.9908000 
1 1 1 11 29 10 f 5.593000 1.500000  5.246000 2.112000  5.940000 2.130000  -0.6939000     2.999000  
1 1 1 11 29 11 o 26.98000 0.5485000 27.36000 0.7700000 26.60000 0.7813000 0.7581000      1.097000  
1 1 1 11 29 12 o 12.61000 1.120000  13.63000 1.314000  11.59000 1.813000  2.041000       2.239000  
1 1 1 11 29 13 o 39.37000 0.6041000 39.74000 0.7159000 39.00000 0.9733000 0.7430000      1.208000  
1 1 1 11 29 14 o 6.696000 1.712000  6.514000 2.314000  6.877000 2.525000  -0.3630000     3.425000  
1 1 1 11 29 15 o 35.01000 0.8194000 35.04000 1.266000  34.98000 1.041000  0.5880000E-01  1.639000  
1 1 1 11 29 16 o 9.507000 1.807000  10.85000 2.356000  8.159000 2.741000  2.695000       3.615000  
1 1 1 11 29 17 o 20.17000 1.286000  21.09000 1.413000  19.25000 2.149000  1.847000       2.572000  
1 1 1 11 29 18 o 17.25000 1.237000  17.25000 1.237000  ?        ?         ?              ?         
1 1 1 11 29 19 o 6.869000 1.813000  7.744000 2.348000  5.993000 2.764000  1.751000       3.627000  
1 1 1 11 29 20 o 32.34000 0.9325000 32.97000 0.8504000 31.71000 1.660000  1.264000       1.865000  
1 1 1 11 29 21 o 19.11000 1.317000  19.33000 1.156000  18.88000 2.368000  0.4508000      2.635000  
1 1 1 11 29 22 o 31.79000 0.9440000 31.71000 0.8614000 31.87000 1.680000  -0.1587000     1.888000  
1 1 1 11 29 23 o 32.19000 0.9392000 32.12000 0.8620000 32.26000 1.669000  -0.1424000     1.878000  
1 1 1 11 29 24 o 8.554000 2.049000  8.296000 2.397000  8.813000 3.323000  -0.5168000     4.097000  
1 1 1 11 29 25 f 24.07000 1.095000  24.12000 1.001000  24.01000 1.948000  0.1051000      2.190000  
1 1 1 11 29 26 o 32.50000 0.9575000 32.82000 0.8730000 32.18000 1.704000  0.6419000      1.915000  
1 1 1 11 29 27 o 14.48000 1.779000  14.20000 1.608000  14.77000 3.174000  -0.5793000     3.558000  
1 1 1 11 29 28 o 18.76000 1.420000  18.46000 1.253000  19.06000 2.548000  -0.5940000     2.839000  
1 1 1 11 29 29 o 15.96000 1.909000  17.84000 1.924000  14.07000 3.298000  3.775000       3.818000  
1 1 1 11 29 30 o 15.64000 1.944000  18.39000 1.888000  12.89000 3.399000  5.500000       3.888000  
1 1 1 11 30 0  o 10.90000 1.659000  10.90000 1.659000  10.90000 1.659000  0.000000       0.000000  
1 1 1 11 30 1  o 14.46000 0.9187000 13.20000 1.469000  15.72000 1.104000  -2.516000      1.837000  
1 1 1 11 30 2  o 13.23000 0.9802000 13.50000 1.417000  12.96000 1.355000  0.5475000      1.960000  
1 1 1 11 30 3  o 24.03000 0.7786000 25.03000 0.7876000 23.03000 1.343000  2.004000       1.557000  
1 1 1 11 30 4  o 16.54000 0.9970000 16.24000 1.092000  16.83000 1.669000  -0.5899000     1.994000  
1 1 1 11 30 5  o 34.04000 0.5032000 34.53000 0.7026000 33.56000 0.7206000 0.9635000      1.006000  
1 1 1 11 30 6  o 35.83000 0.5331000 36.70000 0.7102000 34.96000 0.7952000 1.744000       1.066000  
1 1 1 11 30 7  o 33.62000 0.5312000 33.83000 0.7196000 33.41000 0.7815000 0.4229000      1.062000  
1 1 1 11 30 8  o 24.73000 0.5654000 25.49000 0.8069000 23.97000 0.7923000 1.516000       1.131000  
1 1 1 11 30 9  o 22.99000 0.6420000 23.64000 0.8486000 22.34000 0.9637000 1.303000       1.284000  
1 1 1 11 30 10 o 15.76000 0.9442000 16.27000 1.141000  15.26000 1.504000  1.008000       1.888000  
1 1 1 11 30 11 o 15.54000 0.9876000 16.28000 1.157000  14.80000 1.601000  1.481000       1.975000  
1 1 1 11 30 12 o 9.213000 1.581000  8.917000 2.051000  9.509000 2.407000  -0.5923000     3.162000  
1 1 1 11 30 13 f 18.82000 1.242000  18.75000 1.278000  18.89000 2.131000  -0.1412000     2.485000  
1 1 1 11 30 14 o 22.77000 1.186000  21.48000 1.559000  24.06000 1.787000  -2.586000      2.372000  
1 1 1 11 30 15 o 21.19000 1.218000  21.11000 1.398000  21.27000 1.995000  -0.1587000     2.436000  
1 1 1 11 30 16 o 6.209000 2.611000  6.209000 2.611000  ?        ?         ?              ?         
1 1 1 11 30 17 o 14.26000 1.501000  14.26000 1.501000  ?        ?         ?              ?         
1 1 1 11 30 18 o 10.01000 1.761000  12.70000 1.693000  7.328000 3.088000  5.369000       3.522000  
1 1 1 11 30 19 o 5.943000 1.844000  5.087000 2.200000  6.800000 2.961000  -1.713000      3.689000  
1 1 1 11 30 20 o 48.92000 0.9202000 49.33000 0.8839000 48.51000 1.614000  0.8223000      1.840000  
1 1 1 11 30 21 o 22.75000 1.098000  20.69000 1.140000  24.80000 1.877000  -4.101000      2.196000  
1 1 1 11 30 22 o 15.74000 1.541000  15.50000 1.421000  15.98000 2.735000  -0.4857000     3.082000  
1 1 1 11 30 23 o 9.114000 2.019000  9.170000 2.258000  9.059000 3.347000  0.1114000      4.038000  
1 1 1 11 30 24 o 15.08000 1.745000  15.68000 1.456000  14.49000 3.172000  1.192000       3.490000  
1 1 1 11 30 25 o 23.67000 1.124000  20.95000 1.122000  26.39000 1.948000  -5.437000      2.248000  
1 1 1 11 30 26 o 5.657000 1.875000  3.757000 1.823000  7.558000 3.278000  -3.801000      3.751000  
1 1 1 11 30 27 o 5.197000 1.742000  4.241000 1.982000  6.153000 2.865000  -1.913000      3.484000  
1 1 1 11 30 28 o 6.651000 2.051000  6.442000 2.751000  6.861000 3.044000  -0.4187000     4.103000  
1 1 1 11 30 29 o 8.977000 3.397000  ?        ?         8.977000 3.397000  ?              ?         
1 1 1 11 31 0  o 13.72000 1.287000  13.72000 1.287000  13.72000 1.287000  0.000000       0.000000  
1 1 1 11 31 1  o 24.24000 0.5756000 24.48000 0.8218000 24.01000 0.8062000 0.4654000      1.151000  
1 1 1 11 31 2  o 24.28000 0.6131000 25.35000 0.9008000 23.21000 0.8319000 2.134000       1.226000  
1 1 1 11 31 3  o 25.93000 0.5612000 26.59000 0.7874000 25.26000 0.7998000 1.325000       1.122000  
1 1 1 11 31 4  o 40.56000 0.6484000 42.47000 0.7265000 38.64000 1.074000  3.836000       1.297000  
1 1 1 11 31 5  o 22.42000 0.8089000 21.87000 0.8836000 22.97000 1.355000  -1.097000      1.618000  
1 1 1 11 31 6  o 6.665000 1.685000  5.583000 2.179000  7.748000 2.571000  -2.165000      3.370000  
1 1 1 11 31 7  o 28.98000 0.6420000 29.35000 0.7801000 28.60000 1.020000  0.7520000      1.284000  
1 1 1 11 31 8  o 8.841000 1.678000  8.766000 2.264000  8.916000 2.478000  -0.1498000     3.356000  
1 1 1 11 31 9  o 32.26000 0.9108000 32.64000 0.8428000 31.87000 1.615000  0.7748000      1.822000  
1 1 1 11 31 10 o 23.63000 1.049000  23.14000 0.9876000 24.12000 1.851000  -0.9847000     2.098000  
1 1 1 11 31 11 o 46.77000 0.8983000 46.89000 0.8576000 46.66000 1.579000  0.2357000      1.797000  
1 1 1 11 31 12 o 35.87000 0.9225000 36.13000 0.9776000 35.62000 1.565000  0.5091000      1.845000  
1 1 1 11 31 13 o 19.62000 1.374000  18.11000 1.798000  21.13000 2.078000  -3.021000      2.747000  
1 1 1 11 31 14 o 18.10000 1.870000  18.38000 2.819000  17.83000 2.457000  0.5476000      3.739000  
1 1 1 11 31 15 o 34.60000 1.142000  34.60000 1.142000  ?        ?         ?              ?         
1 1 1 11 31 16 o 14.88000 1.497000  14.88000 1.497000  ?        ?         ?              ?         
1 1 1 11 31 17 o 24.54000 1.066000  23.83000 1.014000  25.24000 1.875000  -1.406000      2.132000  
1 1 1 11 31 18 o 28.57000 0.9749000 26.99000 0.9358000 30.14000 1.711000  -3.149000      1.950000  
1 1 1 11 31 19 o 20.29000 1.244000  20.23000 1.148000  20.35000 2.209000  -0.1178000     2.489000  
1 1 1 11 31 20 o 21.47000 1.183000  21.20000 1.108000  21.75000 2.090000  -0.5403000     2.366000  
1 1 1 11 31 21 o 8.565000 2.088000  8.188000 2.426000  8.943000 3.400000  -0.7556000     4.176000  
1 1 1 11 31 22 o 12.25000 1.888000  11.40000 1.935000  13.11000 3.242000  -1.715000      3.776000  
1 1 1 11 31 23 o 10.27000 2.083000  9.549000 2.294000  10.99000 3.477000  -1.441000      4.165000  
1 1 1 11 31 24 o 23.03000 1.115000  23.11000 1.043000  22.95000 1.971000  0.1554000      2.230000  
1 1 1 11 31 25 o 10.16000 2.017000  9.886000 2.231000  10.44000 3.361000  -0.5543000     4.034000  
1 1 1 11 31 26 o 14.09000 1.741000  14.33000 1.775000  13.84000 2.996000  0.4895000      3.482000  
1 1 1 11 31 27 f 11.05000 2.274000  11.12000 2.885000  10.98000 3.515000  0.1302000      4.548000  
1 1 1 11 31 28 o 6.841000 3.045000  ?        ?         6.841000 3.045000  ?              ?         
1 1 1 11 32 0  o 2.984000 2.003000  2.984000 2.003000  2.984000 2.003000  0.000000       0.000000  
1 1 1 11 32 1  o 24.60000 0.6211000 24.86000 0.8137000 24.34000 0.9387000 0.5132000      1.242000  
1 1 1 11 32 2  o 8.910000 1.553000  9.111000 2.156000  8.709000 2.235000  0.4021000      3.105000  
1 1 1 11 32 3  o 34.83000 0.6399000 34.37000 0.8202000 35.30000 0.9824000 -0.9361000     1.280000  
1 1 1 11 32 4  o 15.23000 1.456000  13.74000 1.493000  16.72000 2.501000  -2.976000      2.912000  
1 1 1 11 32 5  o 16.97000 1.342000  16.37000 1.255000  17.57000 2.372000  -1.197000      2.683000  
1 1 1 11 32 6  o 25.57000 1.010000  25.54000 0.9184000 25.61000 1.798000  -0.6363000E-01 2.019000  
1 1 1 11 32 7  o 22.30000 1.078000  21.18000 1.053000  23.41000 1.881000  -2.227000      2.155000  
1 1 1 11 32 8  f 35.34000 0.8924000 35.34000 0.8397000 35.33000 1.575000  0.1623000E-01  1.785000  
1 1 1 11 32 9  o 22.52000 1.149000  23.57000 1.003000  21.47000 2.069000  2.096000       2.299000  
1 1 1 11 32 10 o 42.91000 0.8875000 42.94000 0.8547000 42.88000 1.556000  0.5563000E-01  1.775000  
1 1 1 11 32 11 o 7.264000 2.052000  6.441000 2.555000  8.086000 3.211000  -1.645000      4.103000  
1 1 1 11 32 12 o 19.98000 1.356000  21.19000 1.357000  18.76000 2.347000  2.432000       2.711000  
1 1 1 11 32 13 o 33.73000 1.030000  33.60000 1.186000  33.87000 1.685000  -0.2698000     2.061000  
1 1 1 11 32 14 o 5.821000 2.342000  5.821000 2.342000  ?        ?         ?              ?         
1 1 1 11 32 15 o 18.35000 1.378000  18.09000 1.233000  18.60000 2.465000  -0.5140000     2.756000  
1 1 1 11 32 16 o 5.141000 1.680000  5.070000 2.215000  5.212000 2.526000  -0.1415000     3.359000  
1 1 1 11 32 17 o 30.67000 0.9811000 30.54000 0.9214000 30.80000 1.732000  -0.2599000     1.962000  
1 1 1 11 32 18 o 32.51000 0.9828000 32.46000 0.8998000 32.57000 1.747000  -0.1099000     1.966000  
1 1 1 11 32 19 o 31.62000 0.9800000 31.28000 0.8998000 31.96000 1.741000  -0.6891000     1.960000  
1 1 1 11 32 20 o 24.96000 1.059000  24.22000 1.012000  25.70000 1.861000  -1.473000      2.118000  
1 1 1 11 32 21 o 22.41000 1.181000  23.39000 1.056000  21.43000 2.114000  1.962000       2.363000  
1 1 1 11 32 22 o 18.09000 1.374000  18.43000 1.259000  17.74000 2.443000  0.6870000      2.748000  
1 1 1 11 32 23 o 11.73000 1.915000  13.00000 1.757000  10.46000 3.403000  2.548000       3.830000  
1 1 1 11 32 24 o 12.69000 1.843000  13.27000 1.723000  12.10000 3.260000  1.166000       3.687000  
1 1 1 11 32 25 o 7.222000 2.087000  8.045000 2.998000  6.399000 2.906000  1.645000       4.175000  
1 1 1 11 32 26 o 21.73000 1.420000  23.50000 1.605000  19.96000 2.342000  3.539000       2.839000  
1 1 1 11 33 0  o 3.336000 2.223000  3.336000 2.223000  3.336000 2.223000  0.000000       0.000000  
1 1 1 11 33 1  o 26.66000 0.7850000 26.17000 1.107000  27.14000 1.113000  -0.9742000     1.570000  
1 1 1 11 33 2  o 8.048000 1.663000  8.444000 2.373000  7.652000 2.331000  0.7911000      3.327000  
1 1 1 11 33 3  o 23.35000 0.8361000 22.27000 1.219000  24.42000 1.145000  -2.149000      1.672000  
1 1 1 11 33 4  o 19.87000 0.8639000 19.04000 1.124000  20.70000 1.312000  -1.656000      1.728000  
1 1 1 11 33 5  o 30.97000 0.9298000 30.27000 0.8826000 31.66000 1.637000  -1.397000      1.860000  
1 1 1 11 33 6  o 33.21000 0.9101000 33.33000 0.8728000 33.09000 1.597000  0.2404000      1.820000  
1 1 1 11 33 7  o 16.72000 1.497000  16.96000 1.303000  16.48000 2.696000  0.4787000      2.994000  
1 1 1 11 33 8  o 6.765000 1.989000  4.990000 2.174000  8.539000 3.332000  -3.549000      3.979000  
1 1 1 11 33 9  o 11.14000 2.041000  10.25000 2.353000  12.03000 3.335000  -1.787000      4.081000  
1 1 1 11 33 10 o 17.75000 1.549000  19.71000 1.366000  15.80000 2.780000  3.916000       3.098000  
1 1 1 11 33 11 o 16.28000 1.622000  14.78000 1.965000  17.77000 2.581000  -2.984000      3.243000  
1 1 1 11 33 12 o 12.54000 2.093000  13.45000 2.315000  11.63000 3.488000  1.826000       4.187000  
1 1 1 11 33 13 o 18.91000 1.236000  18.91000 1.236000  ?        ?         ?              ?         
1 1 1 11 33 14 o 10.76000 1.959000  12.31000 1.840000  9.202000 3.458000  3.113000       3.917000  
1 1 1 11 33 15 o 16.19000 1.478000  15.00000 1.508000  17.38000 2.542000  -2.374000      2.956000  
1 1 1 11 33 16 o 23.77000 1.119000  23.04000 1.081000  24.50000 1.960000  -1.461000      2.238000  
1 1 1 11 33 17 o 36.36000 0.9217000 35.94000 0.8815000 36.78000 1.619000  -0.8372000     1.843000  
1 1 1 11 33 18 f 10.51000 2.064000  9.538000 2.343000  11.48000 3.399000  -1.937000      4.128000  
1 1 1 11 33 19 o 26.25000 1.045000  26.39000 0.9887000 26.11000 1.840000  0.2850000      2.089000  
1 1 1 11 33 20 o 10.53000 1.990000  10.70000 2.163000  10.36000 3.340000  0.3333000      3.980000  
1 1 1 11 33 21 o 26.98000 1.003000  25.22000 1.023000  28.75000 1.726000  -3.531000      2.006000  
1 1 1 11 33 22 o 13.65000 1.774000  13.87000 1.689000  13.44000 3.120000  0.4329000      3.548000  
1 1 1 11 33 23 o 21.21000 1.265000  20.59000 1.352000  21.83000 2.137000  -1.235000      2.529000  
1 1 1 11 33 24 o 21.00000 1.410000  21.20000 1.727000  20.80000 2.231000  0.3957000      2.821000  
1 1 1 11 33 25 o 18.98000 2.377000  ?        ?         18.98000 2.377000  ?              ?         
1 1 1 11 34 0  o 4.313000 2.595000  4.313000 2.595000  4.313000 2.595000  0.000000       0.000000  
1 1 1 11 34 1  f 7.974000 1.560000  10.18000 2.120000  5.772000 2.288000  4.405000       3.119000  
1 1 1 11 34 2  o 14.35000 1.214000  14.98000 1.466000  13.72000 1.935000  1.251000       2.428000  
1 1 1 11 34 3  o 11.07000 1.598000  10.52000 2.160000  11.62000 2.354000  -1.099000      3.195000  
1 1 1 11 34 4  o 7.147000 1.877000  6.760000 2.620000  7.535000 2.690000  -0.7750000     3.755000  
1 1 1 11 34 5  o 16.79000 1.152000  16.25000 1.728000  17.34000 1.524000  -1.087000      2.304000  
1 1 1 11 34 6  o 11.22000 2.028000  13.08000 2.086000  9.365000 3.478000  3.715000       4.055000  
1 1 1 11 34 7  o 18.73000 1.484000  19.09000 1.447000  18.38000 2.590000  0.7138000      2.967000  
1 1 1 11 34 8  f 7.484000 2.161000  7.338000 2.877000  7.631000 3.224000  -0.2927000     4.321000  
1 1 1 11 34 9  o 10.06000 2.140000  8.301000 2.586000  11.82000 3.411000  -3.522000      4.281000  
1 1 1 11 34 10 o 11.10000 2.537000  11.77000 3.720000  10.42000 3.451000  1.353000       5.074000  
1 1 1 11 34 11 o 11.62000 2.168000  11.75000 2.584000  11.50000 3.481000  0.2573000      4.335000  
1 1 1 11 34 12 o 12.00000 1.874000  12.00000 1.874000  ?        ?         ?              ?         
1 1 1 11 34 13 o 24.47000 1.103000  24.17000 1.001000  24.77000 1.965000  -0.6016000     2.205000  
1 1 1 11 34 14 f 10.36000 2.001000  10.05000 2.171000  10.68000 3.361000  -0.6318000     4.002000  
1 1 1 11 34 15 o 12.72000 1.858000  11.12000 2.036000  14.31000 3.110000  -3.187000      3.717000  
1 1 1 11 34 16 o 7.147000 2.013000  6.636000 2.459000  7.658000 3.189000  -1.022000      4.027000  
1 1 1 11 34 17 o 9.979000 2.076000  7.954000 2.498000  12.00000 3.318000  -4.050000      4.153000  
1 1 1 11 34 18 o 10.93000 1.975000  11.44000 2.036000  10.43000 3.384000  1.003000       3.949000  
1 1 1 11 34 19 o 24.43000 1.123000  25.20000 1.022000  23.67000 2.000000  1.525000       2.246000  
1 1 1 11 34 20 o 15.69000 1.759000  17.68000 1.333000  13.70000 3.257000  3.980000       3.519000  
1 1 1 11 34 21 o 13.70000 1.811000  13.06000 1.811000  14.34000 3.137000  -1.276000      3.622000  
1 1 1 11 34 22 o 16.82000 1.707000  19.00000 1.500000  14.64000 3.066000  4.360000       3.413000  
1 1 1 11 34 23 o 20.29000 1.466000  20.24000 1.921000  20.34000 2.216000  -0.1021000     2.933000  
1 1 1 11 34 24 o 18.25000 2.272000  ?        ?         18.25000 2.272000  ?              ?         
1 1 1 11 35 0  o 3.920000 2.471000  3.920000 2.471000  3.920000 2.471000  0.000000       0.000000  
1 1 1 11 35 1  o 5.326000 1.648000  4.749000 2.149000  5.902000 2.500000  -1.152000      3.297000  
1 1 1 11 35 2  o 8.112000 2.175000  6.522000 2.525000  9.701000 3.543000  -3.179000      4.350000  
1 1 1 11 35 3  o 6.903000 2.067000  5.364000 2.354000  8.442000 3.398000  -3.079000      4.134000  
1 1 1 11 35 4  o 18.13000 2.607000  ?        ?         18.13000 2.607000  ?              ?         
1 1 1 11 35 5  o 10.48000 2.131000  8.037000 2.698000  12.93000 3.300000  -4.891000      4.262000  
1 1 1 11 35 6  o 6.836000 1.987000  7.007000 2.663000  6.666000 2.950000  0.3409000      3.974000  
1 1 1 11 35 7  o 10.66000 2.241000  9.866000 3.044000  11.45000 3.289000  -1.584000      4.482000  
1 1 1 11 35 8  o 7.074000 2.139000  6.650000 2.879000  7.498000 3.164000  -0.8484000     4.278000  
1 1 1 11 35 9  o 22.23000 1.641000  21.91000 2.411000  22.55000 2.226000  -0.6431000     3.281000  
1 1 1 11 35 10 f 21.29000 2.385000  21.29000 2.385000  ?        ?         ?              ?         
1 1 1 11 35 11 o 18.91000 1.539000  18.91000 1.539000  ?        ?         ?              ?         
1 1 1 11 35 12 o 12.69000 2.019000  13.74000 2.001000  11.64000 3.508000  2.096000       4.039000  
1 1 1 11 35 13 o 5.910000 1.868000  5.866000 2.501000  5.953000 2.775000  -0.8659000E-01 3.736000  
1 1 1 11 35 14 o 5.941000 1.883000  4.964000 2.202000  6.918000 3.055000  -1.954000      3.766000  
1 1 1 11 35 15 o 19.59000 1.308000  18.89000 1.247000  20.28000 2.299000  -1.395000      2.615000  
1 1 1 11 35 16 o 20.46000 1.255000  20.02000 1.210000  20.89000 2.199000  -0.8782000     2.510000  
1 1 1 11 35 17 o 4.431000 1.540000  3.788000 1.846000  5.074000 2.466000  -1.286000      3.080000  
1 1 1 11 35 18 o 7.386000 2.067000  6.306000 2.473000  8.465000 3.312000  -2.159000      4.133000  
1 1 1 11 35 19 o 14.21000 1.697000  12.75000 1.917000  15.66000 2.801000  -2.910000      3.394000  
1 1 1 11 35 20 o 27.91000 1.053000  28.34000 1.022000  27.47000 1.841000  0.8660000      2.106000  
1 1 1 11 35 21 o 6.858000 2.110000  6.871000 2.929000  6.845000 3.039000  0.2553000E-01  4.221000  
1 1 1 11 35 22 o 8.612000 3.353000  ?        ?         8.612000 3.353000  ?              ?         
1 1 1 11 36 4  o 6.561000 2.550000  6.561000 2.550000  ?        ?         ?              ?         
1 1 1 11 36 6  o 12.48000 2.187000  13.10000 2.798000  11.86000 3.363000  1.241000       4.375000  
1 1 1 11 36 7  o 11.82000 2.024000  9.325000 2.718000  14.31000 3.000000  -4.984000      4.048000  
1 1 1 11 36 8  o 9.569000 2.404000  10.73000 3.486000  8.406000 3.312000  2.327000       4.809000  
1 1 1 11 36 9  o 10.34000 2.623000  10.34000 2.623000  ?        ?         ?              ?         
1 1 1 11 36 10 o 9.474000 2.754000  9.474000 2.754000  ?        ?         ?              ?         
1 1 1 11 36 11 o 8.873000 2.207000  8.360000 2.815000  9.387000 3.400000  -1.027000      4.415000  
1 1 1 11 36 12 o 10.18000 2.130000  11.18000 2.602000  9.187000 3.373000  1.989000       4.260000  
1 1 1 11 36 13 o 11.36000 2.146000  9.884000 2.797000  12.84000 3.256000  -2.957000      4.292000  
1 1 1 11 36 14 o 20.58000 1.357000  21.08000 1.488000  20.09000 2.270000  0.9932000      2.714000  
1 1 1 11 36 15 o 12.65000 2.040000  12.77000 2.344000  12.54000 3.339000  0.2240000      4.079000  
1 1 1 11 36 16 o 15.12000 1.756000  14.99000 1.938000  15.25000 2.928000  -0.2536000     3.511000  
1 1 1 11 36 17 o 20.81000 1.315000  19.56000 1.531000  22.07000 2.139000  -2.513000      2.631000  
1 1 1 11 36 18 o 12.69000 2.025000  12.36000 2.518000  13.02000 3.172000  -0.6650000     4.050000  
1 1 1 11 36 19 o 13.80000 2.142000  15.06000 2.830000  12.54000 3.217000  2.514000       4.285000  
1 1 1 11 36 20 o 10.04000 2.336000  12.23000 3.405000  7.863000 3.198000  4.363000       4.671000  
1 1 1 11 36 21 o 8.566000 3.255000  ?        ?         8.566000 3.255000  ?              ?         
1 1 1 11 37 9  o 8.708000 3.223000  8.708000 3.223000  ?        ?         ?              ?         
1 1 1 11 37 10 o 7.961000 2.864000  7.961000 2.864000  ?        ?         ?              ?         
1 1 1 11 37 11 o 19.04000 1.496000  19.82000 1.597000  18.25000 2.529000  1.569000       2.991000  
1 1 1 11 37 12 o 24.94000 1.194000  26.10000 1.330000  23.78000 1.983000  2.317000       2.387000  
1 1 1 11 37 13 o 10.93000 2.193000  10.72000 2.807000  11.13000 3.370000  -0.4094000     4.386000  
1 1 1 11 37 14 o 12.15000 2.040000  13.01000 2.495000  11.29000 3.227000  1.723000       4.079000  
1 1 1 11 37 15 o 25.04000 1.144000  25.71000 1.384000  24.38000 1.823000  1.322000       2.288000  
1 1 1 11 37 16 o 12.34000 1.892000  16.16000 2.016000  8.522000 3.202000  7.634000       3.783000  
1 1 1 11 37 17 o 12.66000 2.055000  12.45000 2.691000  12.87000 3.106000  -0.4155000     4.110000  
1 1 1 11 37 18 o 7.730000 2.231000  7.112000 3.124000  8.348000 3.186000  -1.236000      4.462000  
1 1 1 11 37 19 o 8.870000 3.218000  ?        ?         8.870000 3.218000  ?              ?         
1 1 1 12 0  0  o 105.0000 1.800000  105.0000 1.800000  105.0000 1.800000  0.000000       0.000000  
1 1 1 12 0  1  o 109.4000 1.320000  109.4000 1.320000  109.4000 1.320000  0.000000       0.000000  
1 1 1 12 0  2  o 53.86000 1.107000  53.86000 1.107000  53.86000 1.107000  0.000000       0.000000  
1 1 1 12 0  3  o 199.6000 2.351000  199.6000 2.351000  199.6000 2.351000  0.000000       0.000000  
1 1 1 12 0  4  o 209.4000 2.464000  209.4000 2.464000  209.4000 2.464000  0.000000       0.000000  
1 1 1 12 0  5  o 93.69000 1.328000  93.69000 1.328000  93.69000 1.328000  0.000000       0.000000  
1 1 1 12 0  6  f 17.66000 1.394000  17.66000 1.394000  17.66000 1.394000  0.000000       0.000000  
1 1 1 12 0  7  o 152.1000 1.802000  152.1000 1.802000  152.1000 1.802000  0.000000       0.000000  
1 1 1 12 0  8  o 35.69000 1.045000  35.69000 1.045000  35.69000 1.045000  0.000000       0.000000  
1 1 1 12 0  9  f 177.5000 2.096000  177.5000 2.096000  177.5000 2.096000  0.000000       0.000000  
1 1 1 12 0  10 o 13.50000 1.699000  13.50000 1.699000  13.50000 1.699000  0.000000       0.000000  
1 1 1 12 0  11 o 44.31000 0.8340000 44.31000 0.8340000 44.31000 0.8340000 0.000000       0.000000  
1 1 1 12 0  12 o 151.2000 1.792000  151.2000 1.792000  151.2000 1.792000  0.000000       0.000000  
1 1 1 12 0  13 o 27.32000 0.9577000 27.32000 0.9577000 27.32000 0.9577000 0.000000       0.000000  
1 1 1 12 0  14 o 74.64000 0.9516000 74.64000 0.9516000 74.64000 0.9516000 0.000000       0.000000  
1 1 1 12 0  15 o 88.68000 1.097000  88.68000 1.097000  88.68000 1.097000  0.000000       0.000000  
1 1 1 12 0  16 o 49.63000 0.8757000 49.63000 0.8757000 49.63000 0.8757000 0.000000       0.000000  
1 1 1 12 0  17 o 25.87000 0.8427000 25.87000 0.8427000 25.87000 0.8427000 0.000000       0.000000  
1 1 1 12 0  18 o 145.6000 1.729000  145.6000 1.729000  145.6000 1.729000  0.000000       0.000000  
1 1 1 12 0  19 o 39.33000 0.7450000 39.33000 0.7450000 39.33000 0.7450000 0.000000       0.000000  
1 1 1 12 0  20 o 40.82000 0.7518000 40.82000 0.7518000 40.82000 0.7518000 0.000000       0.000000  
1 1 1 12 0  21 o 18.54000 1.531000  18.54000 1.531000  18.54000 1.531000  0.000000       0.000000  
1 1 1 12 0  22 o 39.50000 1.240000  39.50000 1.240000  39.50000 1.240000  0.000000       0.000000  
1 1 1 12 0  23 o 8.636000 4.251000  8.636000 4.251000  8.636000 4.251000  0.000000       0.000000  
1 1 1 12 0  24 o 46.41000 1.039000  46.41000 1.039000  46.41000 1.039000  0.000000       0.000000  
1 1 1 12 0  25 o 165.0000 1.961000  165.0000 1.961000  165.0000 1.961000  0.000000       0.000000  
1 1 1 12 0  26 o 18.50000 1.261000  18.50000 1.261000  18.50000 1.261000  0.000000       0.000000  
1 1 1 12 0  27 o 184.2000 3.086000  184.2000 3.086000  184.2000 3.086000  0.000000       0.000000  
1 1 1 12 0  28 o 20.53000 1.858000  20.53000 1.858000  20.53000 1.858000  0.000000       0.000000  
1 1 1 12 0  29 o 18.30000 1.310000  18.30000 1.310000  18.30000 1.310000  0.000000       0.000000  
1 1 1 12 0  30 o 68.98000 1.361000  68.98000 1.361000  68.98000 1.361000  0.000000       0.000000  
1 1 1 12 0  31 o 25.83000 0.8671000 25.83000 0.8671000 25.83000 0.8671000 0.000000       0.000000  
1 1 1 12 0  32 o 60.62000 0.8362000 60.62000 0.8362000 60.62000 0.8362000 0.000000       0.000000  
1 1 1 12 0  33 o 6.732000 2.679000  6.732000 2.679000  6.732000 2.679000  0.000000       0.000000  
1 1 1 12 0  34 o 55.52000 0.7823000 55.52000 0.7823000 55.52000 0.7823000 0.000000       0.000000  
1 1 1 12 0  35 o 35.48000 0.8523000 35.48000 0.8523000 35.48000 0.8523000 0.000000       0.000000  
1 1 1 12 0  36 f 24.51000 0.8279000 24.51000 0.8279000 24.51000 0.8279000 0.000000       0.000000  
1 1 1 12 0  37 o 49.51000 0.7538000 49.51000 0.7538000 49.51000 0.7538000 0.000000       0.000000  
1 1 1 12 0  38 o 61.47000 0.9918000 61.47000 0.9918000 61.47000 0.9918000 0.000000       0.000000  
1 1 1 12 0  39 o 65.48000 0.8789000 65.48000 0.8789000 65.48000 0.8789000 0.000000       0.000000  
1 1 1 12 0  40 o 43.25000 0.8838000 43.25000 0.8838000 43.25000 0.8838000 0.000000       0.000000  
1 1 1 12 0  41 f 13.68000 1.785000  13.68000 1.785000  13.68000 1.785000  0.000000       0.000000  
1 1 1 12 0  42 o 54.89000 0.8104000 54.89000 0.8104000 54.89000 0.8104000 0.000000       0.000000  
1 1 1 12 0  43 o 47.49000 0.7821000 47.49000 0.7821000 47.49000 0.7821000 0.000000       0.000000  
1 1 1 12 0  44 o 13.12000 2.218000  13.12000 2.218000  13.12000 2.218000  0.000000       0.000000  
1 1 1 12 0  45 o 23.22000 1.071000  23.22000 1.071000  23.22000 1.071000  0.000000       0.000000  
1 1 1 12 0  46 o 31.60000 0.9334000 31.60000 0.9334000 31.60000 0.9334000 0.000000       0.000000  
1 1 1 12 0  47 o 13.63000 2.537000  13.63000 2.537000  13.63000 2.537000  0.000000       0.000000  
1 1 1 12 0  48 o 13.30000 1.643000  13.30000 1.643000  13.30000 1.643000  0.000000       0.000000  
1 1 1 12 0  49 o 22.10000 1.040000  22.10000 1.040000  22.10000 1.040000  0.000000       0.000000  
1 1 1 12 0  50 o 7.709000 2.906000  7.709000 2.906000  7.709000 2.906000  0.000000       0.000000  
1 1 1 12 0  51 o 3.846000 2.457000  3.846000 2.457000  3.846000 2.457000  0.000000       0.000000  
1 1 1 12 0  52 o 3.089000 2.118000  3.089000 2.118000  3.089000 2.118000  0.000000       0.000000  
1 1 1 12 0  53 o 22.84000 1.059000  22.84000 1.059000  22.84000 1.059000  0.000000       0.000000  
1 1 1 12 0  54 f 28.52000 0.9428000 28.52000 0.9428000 28.52000 0.9428000 0.000000       0.000000  
1 1 1 12 0  55 o 25.73000 1.018000  25.73000 1.018000  25.73000 1.018000  0.000000       0.000000  
1 1 1 12 0  56 o 17.04000 1.826000  17.04000 1.826000  17.04000 1.826000  0.000000       0.000000  
1 1 1 12 0  57 o 4.101000 2.760000  4.101000 2.760000  4.101000 2.760000  0.000000       0.000000  
1 1 1 12 0  58 o 3.848000 2.701000  3.848000 2.701000  3.848000 2.701000  0.000000       0.000000  
1 1 1 12 1  0  o 323.0000 3.787000  323.0000 3.787000  323.0000 3.787000  0.000000       0.000000  
1 1 1 12 1  1  o 39.22000 0.7353000 39.61000 1.045000  38.83000 1.035000  0.7888000      1.471000  
1 1 1 12 1  2  o 18.72000 0.9053000 18.72000 1.272000  18.72000 1.289000  0.1915000E-02  1.811000  
1 1 1 12 1  3  f 94.82000 0.9491000 96.23000 1.362000  93.42000 1.323000  2.806000       1.898000  
1 1 1 12 1  4  o 167.4000 1.398000  167.2000 1.976000  167.5000 1.979000  -0.3120000     2.797000  
1 1 1 12 1  5  o 160.5000 1.344000  160.9000 1.904000  160.2000 1.897000  0.6506000      2.688000  
1 1 1 12 1  6  o 194.0000 1.616000  192.6000 2.269000  195.4000 2.301000  -2.783000      3.232000  
1 1 1 12 1  7  o 141.8000 1.193000  141.1000 1.678000  142.6000 1.695000  -1.484000      2.386000  
1 1 1 12 1  8  o 46.35000 0.6792000 43.14000 0.8399000 49.55000 1.068000  -6.411000      1.358000  
1 1 1 12 1  9  o 71.43000 0.6493000 71.28000 0.9176000 71.57000 0.9190000 -0.2920000     1.299000  
1 1 1 12 1  10 o 96.65000 0.8339000 96.28000 1.176000  97.01000 1.183000  -0.7303000     1.668000  
1 1 1 12 1  11 o 143.5000 1.205000  144.3000 1.713000  142.8000 1.695000  1.563000       2.410000  
1 1 1 12 1  12 o 46.13000 0.5138000 45.37000 0.7263000 46.89000 0.7271000 -1.513000      1.028000  
1 1 1 12 1  13 o 85.85000 0.7523000 86.47000 1.070000  85.23000 1.058000  1.237000       1.505000  
1 1 1 12 1  14 o 109.2000 0.9320000 109.4000 1.320000  109.0000 1.316000  0.4019000      1.864000  
1 1 1 12 1  15 o 108.9000 0.9308000 109.4000 1.322000  108.4000 1.311000  0.9532000      1.862000  
1 1 1 12 1  16 o 124.2000 1.051000  123.1000 1.475000  125.2000 1.498000  -2.056000      2.102000  
1 1 1 12 1  17 o 83.68000 0.7391000 84.48000 1.054000  82.89000 1.036000  1.594000       1.478000  
1 1 1 12 1  18 o 168.5000 1.410000  168.0000 1.987000  169.1000 2.002000  -1.116000      2.820000  
1 1 1 12 1  19 o 84.47000 0.7476000 84.44000 1.056000  84.51000 1.059000  -0.6800000E-01 1.495000  
1 1 1 12 1  20 o 70.45000 0.6539000 70.25000 0.9222000 70.66000 0.9274000 -0.4032000     1.308000  
1 1 1 12 1  21 o 93.15000 1.005000  90.62000 1.622000  95.69000 1.188000  -5.073000      2.010000  
1 1 1 12 1  22 f 101.7000 1.080000  100.8000 1.753000  102.7000 1.261000  -1.875000      2.160000  
1 1 1 12 1  23 o 137.2000 1.503000  136.2000 1.875000  138.2000 2.348000  -2.022000      3.005000  
1 1 1 12 1  24 f 46.89000 0.6814000 47.31000 0.8558000 46.48000 1.060000  0.8300000      1.363000  
1 1 1 12 1  25 o 35.91000 0.8897000 35.91000 0.8897000 ?        ?         ?              ?         
1 1 1 12 1  26 o 16.38000 1.049000  16.50000 1.458000  16.27000 1.509000  0.2266000      2.098000  
1 1 1 12 1  27 o 150.9000 1.637000  150.9000 2.539000  150.9000 2.068000  0.1266000E-01  3.275000  
1 1 1 12 1  28 o 57.70000 0.7574000 57.75000 1.167000  57.66000 0.9653000 0.9393000E-01  1.515000  
1 1 1 12 1  29 o 126.7000 1.167000  126.2000 1.520000  127.2000 1.771000  -1.051000      2.334000  
1 1 1 12 1  30 o 66.55000 0.7886000 66.35000 1.286000  66.74000 0.9127000 -0.3907000     1.577000  
1 1 1 12 1  31 o 39.98000 0.5646000 39.96000 0.7533000 40.01000 0.8414000 -0.5799000E-01 1.129000  
1 1 1 12 1  32 o 49.25000 0.5403000 49.31000 0.7630000 49.20000 0.7651000 0.1088000      1.081000  
1 1 1 12 1  33 o 30.32000 0.5219000 30.71000 0.7402000 29.94000 0.7359000 0.7740000      1.044000  
1 1 1 12 1  34 o 37.04000 0.4994000 37.83000 0.7074000 36.26000 0.7051000 1.572000       0.9988000 
1 1 1 12 1  35 o 56.52000 0.5623000 55.85000 0.7924000 57.19000 0.7980000 -1.343000      1.125000  
1 1 1 12 1  36 o 50.53000 0.5324000 50.56000 0.7548000 50.51000 0.7511000 0.5264000E-01  1.065000  
1 1 1 12 1  37 o 41.05000 0.5099000 40.63000 0.7207000 41.48000 0.7216000 -0.8504000     1.020000  
1 1 1 12 1  38 o 43.57000 0.5639000 43.08000 0.7294000 44.06000 0.8602000 -0.9729000     1.128000  
1 1 1 12 1  39 o 21.89000 0.6426000 21.20000 0.9400000 22.57000 0.8764000 -1.369000      1.285000  
1 1 1 12 1  40 o 49.09000 0.5391000 48.98000 0.7659000 49.19000 0.7590000 -0.2090000     1.078000  
1 1 1 12 1  41 o 19.88000 0.7213000 19.92000 1.031000  19.84000 1.009000  0.7542000E-01  1.443000  
1 1 1 12 1  42 o 30.14000 0.6337000 29.45000 0.9795000 30.83000 0.8043000 -1.375000      1.267000  
1 1 1 12 1  43 o 39.40000 0.5958000 39.29000 0.9183000 39.51000 0.7594000 -0.2195000     1.192000  
1 1 1 12 1  44 o 46.86000 0.5810000 46.55000 0.8633000 47.16000 0.7776000 -0.6099000     1.162000  
1 1 1 12 1  45 o 21.72000 1.014000  22.57000 1.027000  20.86000 1.748000  1.713000       2.028000  
1 1 1 12 1  46 f 19.05000 1.037000  19.20000 1.428000  18.91000 1.505000  0.2923000      2.074000  
1 1 1 12 1  47 o 21.62000 0.7780000 21.69000 1.157000  21.55000 1.040000  0.1343000      1.556000  
1 1 1 12 1  48 o 5.917000 1.732000  5.470000 2.352000  6.364000 2.542000  -0.8943000     3.463000  
1 1 1 12 1  49 o 5.527000 1.596000  6.392000 2.404000  4.662000 2.099000  1.729000       3.192000  
1 1 1 12 1  50 o 12.42000 1.262000  12.73000 1.746000  12.10000 1.823000  0.6296000      2.524000  
1 1 1 12 1  51 o 6.040000 1.683000  6.116000 2.392000  5.965000 2.367000  0.1513000      3.365000  
1 1 1 12 1  52 o 14.73000 1.083000  14.68000 1.532000  14.79000 1.530000  -0.1054000     2.165000  
1 1 1 12 1  53 o 20.14000 0.9547000 18.99000 1.555000  21.30000 1.108000  -2.308000      1.909000  
1 1 1 12 1  54 o 17.48000 0.9626000 18.71000 1.280000  16.25000 1.438000  2.457000       1.925000  
1 1 1 12 1  55 o 28.56000 0.6786000 28.38000 0.9797000 28.73000 0.9391000 -0.3505000     1.357000  
1 1 1 12 1  56 o 32.38000 0.7714000 31.90000 1.253000  32.85000 0.8999000 -0.9488000     1.543000  
1 1 1 12 1  57 f 20.48000 1.151000  20.92000 1.712000  20.03000 1.539000  0.8904000      2.302000  
1 1 1 12 1  58 o 22.45000 1.666000  21.06000 2.754000  23.85000 1.875000  -2.794000      3.332000  
1 1 1 12 1  59 o 28.50000 1.720000  ?        ?         28.50000 1.720000  ?              ?         
1 1 1 12 2  0  o 95.69000 1.169000  95.69000 1.169000  95.69000 1.169000  0.000000       0.000000  
1 1 1 12 2  1  o 72.19000 0.6586000 71.46000 0.9240000 72.91000 0.9388000 -1.449000      1.317000  
1 1 1 12 2  2  f 66.37000 0.6196000 66.12000 0.8739000 66.63000 0.8785000 -0.5097000     1.239000  
1 1 1 12 2  3  o 82.30000 0.7271000 82.04000 1.026000  82.56000 1.030000  -0.5192000     1.454000  
1 1 1 12 2  4  o 90.82000 0.7904000 89.84000 1.109000  91.81000 1.127000  -1.968000      1.581000  
1 1 1 12 2  5  o 87.42000 0.7649000 86.83000 1.076000  88.01000 1.087000  -1.175000      1.530000  
1 1 1 12 2  6  o 20.80000 0.9219000 19.13000 1.314000  22.47000 1.293000  -3.339000      1.844000  
1 1 1 12 2  7  o 202.0000 1.681000  202.5000 2.385000  201.4000 2.371000  1.073000       3.363000  
1 1 1 12 2  8  o 147.5000 1.238000  146.8000 1.743000  148.2000 1.758000  -1.408000      2.475000  
1 1 1 12 2  9  o 120.5000 1.020000  120.7000 1.445000  120.3000 1.441000  0.4433000      2.041000  
1 1 1 12 2  10 o 61.75000 0.5898000 62.62000 0.8451000 60.88000 0.8231000 1.742000       1.180000  
1 1 1 12 2  11 o 147.9000 1.240000  148.3000 1.759000  147.5000 1.748000  0.8676000      2.480000  
1 1 1 12 2  12 o 43.00000 0.5069000 42.91000 0.7254000 43.09000 0.7083000 -0.1861000     1.014000  
1 1 1 12 2  13 o 43.38000 0.5528000 42.89000 0.8408000 43.86000 0.7180000 -0.9741000     1.106000  
1 1 1 12 2  14 o 24.83000 0.5898000 25.60000 0.8275000 24.06000 0.8406000 1.531000       1.180000  
1 1 1 12 2  15 o 50.65000 0.5333000 49.73000 0.7490000 51.58000 0.7592000 -1.849000      1.067000  
1 1 1 12 2  16 o 105.4000 0.9018000 105.2000 1.273000  105.5000 1.277000  -0.2018000     1.804000  
1 1 1 12 2  17 o 113.5000 0.9665000 113.7000 1.368000  113.3000 1.366000  0.3887000      1.933000  
1 1 1 12 2  18 o 119.7000 1.016000  119.8000 1.437000  119.6000 1.436000  0.2001000      2.032000  
1 1 1 12 2  19 o 82.49000 0.7342000 82.41000 1.036000  82.57000 1.041000  -0.1608000     1.468000  
1 1 1 12 2  20 o 40.17000 0.5980000 40.17000 0.9151000 40.16000 0.7700000 0.3506000E-02  1.196000  
1 1 1 12 2  21 o 128.4000 1.336000  128.3000 2.181000  128.4000 1.542000  -0.6868000E-01 2.671000  
1 1 1 12 2  22 o 164.0000 1.589000  165.3000 2.262000  162.7000 2.233000  2.655000       3.178000  
1 1 1 12 2  23 o 43.14000 0.6980000 41.95000 0.8712000 44.33000 1.091000  -2.384000      1.396000  
1 1 1 12 2  24 o 79.10000 1.148000  79.26000 1.006000  78.93000 2.064000  0.3330000      2.296000  
1 1 1 12 2  25 o 59.23000 0.9871000 57.85000 1.156000  60.61000 1.600000  -2.755000      1.974000  
1 1 1 12 2  26 o 99.95000 1.395000  100.5000 1.424000  99.36000 2.400000  1.179000       2.791000  
1 1 1 12 2  27 o 114.1000 0.9754000 114.0000 1.376000  114.2000 1.383000  -0.2817000     1.951000  
1 1 1 12 2  28 o 39.65000 0.5643000 39.18000 0.8511000 40.11000 0.7412000 -0.9327000     1.129000  
1 1 1 12 2  29 o 56.17000 0.6743000 55.46000 0.9255000 56.88000 0.9810000 -1.420000      1.349000  
1 1 1 12 2  30 o 100.9000 0.9526000 100.6000 1.239000  101.3000 1.447000  -0.7085000     1.905000  
1 1 1 12 2  31 o 23.53000 0.6430000 23.87000 0.9108000 23.20000 0.9078000 0.6714000      1.286000  
1 1 1 12 2  32 o 64.81000 0.7531000 65.26000 1.233000  64.36000 0.8650000 0.8960000      1.506000  
1 1 1 12 2  33 o 33.29000 0.5418000 32.78000 0.7254000 33.80000 0.8049000 -1.016000      1.084000  
1 1 1 12 2  34 o 48.16000 0.5628000 47.84000 0.7420000 48.48000 0.8463000 -0.6469000     1.126000  
1 1 1 12 2  35 o 26.86000 0.5478000 27.02000 0.7838000 26.71000 0.7656000 0.3085000      1.096000  
1 1 1 12 2  36 o 44.65000 0.5603000 45.13000 0.7294000 44.17000 0.8508000 0.9580000      1.121000  
1 1 1 12 2  37 o 10.20000 1.285000  8.398000 2.086000  12.00000 1.502000  -3.603000      2.571000  
1 1 1 12 2  38 o 53.12000 0.5503000 53.61000 0.7832000 52.62000 0.7733000 0.9867000      1.101000  
1 1 1 12 2  39 o 51.34000 0.5405000 51.66000 0.7677000 51.01000 0.7610000 0.6459000      1.081000  
1 1 1 12 2  40 o 44.80000 0.5276000 44.57000 0.7477000 45.03000 0.7446000 -0.4553000     1.055000  
1 1 1 12 2  41 o 20.72000 0.6837000 20.15000 0.9907000 21.29000 0.9426000 -1.141000      1.367000  
1 1 1 12 2  42 o 23.89000 0.9852000 23.60000 1.644000  24.18000 1.086000  -0.5758000     1.970000  
1 1 1 12 2  43 o 40.34000 0.6434000 40.12000 1.048000  40.56000 0.7472000 -0.4390000     1.287000  
1 1 1 12 2  44 o 25.43000 0.6316000 25.78000 0.8968000 25.07000 0.8896000 0.7063000      1.263000  
1 1 1 12 2  45 o 53.77000 0.7675000 52.93000 0.9671000 54.60000 1.192000  -1.663000      1.535000  
1 1 1 12 2  46 o 40.40000 0.6663000 40.33000 0.7968000 40.46000 1.068000  -0.1232000     1.333000  
1 1 1 12 2  47 o 45.35000 0.5860000 44.73000 0.7908000 45.98000 0.8651000 -1.256000      1.172000  
1 1 1 12 2  48 o 15.09000 1.191000  14.56000 1.695000  15.62000 1.673000  -1.056000      2.381000  
1 1 1 12 2  49 o 28.53000 0.6987000 28.42000 0.8986000 28.63000 1.070000  -0.2107000     1.397000  
1 1 1 12 2  50 o 25.31000 0.6794000 25.22000 0.9656000 25.40000 0.9561000 -0.1873000     1.359000  
1 1 1 12 2  51 o 17.96000 0.8759000 18.35000 1.225000  17.57000 1.252000  0.7813000      1.752000  
1 1 1 12 2  52 o 11.45000 1.391000  12.06000 1.901000  10.83000 2.032000  1.225000       2.783000  
1 1 1 12 2  53 o 10.15000 1.570000  8.484000 2.459000  11.82000 1.953000  -3.337000      3.140000  
1 1 1 12 2  54 o 30.80000 0.6388000 30.17000 0.9120000 31.42000 0.8948000 -1.255000      1.278000  
1 1 1 12 2  55 o 30.44000 0.7126000 30.23000 1.100000  30.66000 0.9056000 -0.4330000     1.425000  
1 1 1 12 2  56 o 23.67000 0.9078000 23.60000 1.464000  23.74000 1.074000  -0.1446000     1.816000  
1 1 1 12 2  57 o 24.69000 1.352000  23.08000 2.442000  26.30000 1.162000  -3.221000      2.704000  
1 1 1 12 2  58 o 6.961000 2.152000  7.660000 3.313000  6.261000 2.747000  1.400000       4.303000  
1 1 1 12 2  59 o 18.30000 1.941000  15.73000 3.227000  20.87000 2.157000  -5.138000      3.881000  
1 1 1 12 3  0  o 112.6000 1.359000  112.6000 1.359000  112.6000 1.359000  0.000000       0.000000  
1 1 1 12 3  1  f 116.0000 1.062000  118.4000 1.421000  113.7000 1.578000  4.684000       2.124000  
1 1 1 12 3  2  o 174.4000 1.455000  175.7000 2.073000  173.1000 2.044000  2.592000       2.911000  
1 1 1 12 3  3  o 146.4000 1.230000  146.7000 1.743000  146.1000 1.735000  0.6051000      2.459000  
1 1 1 12 3  4  f 88.12000 0.8890000 88.04000 1.259000  88.20000 1.256000  -0.1581000     1.778000  
1 1 1 12 3  5  o 79.87000 0.8211000 81.77000 1.182000  77.97000 1.140000  3.797000       1.642000  
1 1 1 12 3  6  o 241.3000 2.005000  243.0000 2.855000  239.6000 2.815000  3.470000       4.009000  
1 1 1 12 3  7  o 132.6000 1.292000  132.1000 1.820000  133.1000 1.833000  -1.045000      2.584000  
1 1 1 12 3  8  f 83.06000 0.7912000 81.97000 1.188000  84.15000 1.046000  -2.172000      1.582000  
1 1 1 12 3  9  o 84.98000 0.7452000 84.75000 1.054000  85.21000 1.054000  -0.4576000     1.490000  
1 1 1 12 3  10 f 128.3000 1.083000  129.1000 1.542000  127.4000 1.520000  1.722000       2.165000  
1 1 1 12 3  11 o 78.31000 0.6978000 78.71000 0.9936000 77.91000 0.9800000 0.8049000      1.396000  
1 1 1 12 3  12 o 139.3000 1.171000  140.4000 1.668000  138.2000 1.643000  2.121000       2.341000  
1 1 1 12 3  13 o 109.5000 0.9340000 110.0000 1.326000  109.1000 1.316000  0.9093000      1.868000  
1 1 1 12 3  14 o 93.06000 0.8067000 92.63000 1.136000  93.50000 1.145000  -0.8693000     1.613000  
1 1 1 12 3  15 o 49.89000 0.5298000 49.80000 0.7480000 49.98000 0.7504000 -0.1761000     1.060000  
1 1 1 12 3  16 o 41.00000 0.5140000 41.61000 0.7268000 40.40000 0.7270000 1.211000       1.028000  
1 1 1 12 3  17 o 114.7000 0.9763000 115.2000 1.385000  114.3000 1.377000  0.8741000      1.953000  
1 1 1 12 3  18 o 12.10000 1.160000  11.35000 1.719000  12.85000 1.558000  -1.501000      2.320000  
1 1 1 12 3  19 o 61.15000 0.5951000 61.49000 0.8450000 60.81000 0.8381000 0.6820000      1.190000  
1 1 1 12 3  20 o 46.60000 0.9121000 ?        ?         46.60000 0.9121000 ?              ?         
1 1 1 12 3  21 o 76.51000 0.9954000 75.41000 1.401000  77.62000 1.414000  -2.208000      1.991000  
1 1 1 12 3  22 o 107.9000 0.9599000 107.5000 1.169000  108.3000 1.523000  -0.8067000     1.920000  
1 1 1 12 3  23 o 63.26000 0.7075000 63.86000 0.9954000 62.67000 1.006000  1.189000       1.415000  
1 1 1 12 3  24 o 137.1000 1.421000  136.7000 1.632000  137.5000 2.326000  -0.8422000     2.842000  
1 1 1 12 3  25 o 80.36000 0.9325000 80.14000 1.181000  80.59000 1.443000  -0.4523000     1.865000  
1 1 1 12 3  26 o 90.91000 1.295000  90.91000 1.295000  ?        ?         ?              ?         
1 1 1 12 3  27 o 58.47000 0.6234000 58.16000 0.8236000 58.79000 0.9361000 -0.6292000     1.247000  
1 1 1 12 3  28 o 11.30000 1.291000  11.10000 1.886000  11.50000 1.764000  -0.4072000     2.583000  
1 1 1 12 3  29 o 98.65000 0.9269000 98.58000 1.399000  98.72000 1.217000  -0.1442000     1.854000  
1 1 1 12 3  30 o 67.06000 0.7509000 66.92000 1.048000  67.21000 1.076000  -0.2947000     1.502000  
1 1 1 12 3  31 o 54.38000 0.6193000 54.58000 0.7987000 54.19000 0.9466000 0.3928000      1.239000  
1 1 1 12 3  32 o 33.69000 0.5153000 33.36000 0.7291000 34.02000 0.7284000 -0.6619000     1.031000  
1 1 1 12 3  33 o 29.62000 0.5241000 29.16000 0.7496000 30.09000 0.7326000 -0.9326000     1.048000  
1 1 1 12 3  34 o 7.832000 1.756000  7.997000 2.565000  7.667000 2.398000  0.3297000      3.511000  
1 1 1 12 3  35 o 15.30000 0.8229000 15.23000 1.172000  15.37000 1.156000  -0.1437000     1.646000  
1 1 1 12 3  36 o 43.88000 0.5479000 44.43000 0.7242000 43.34000 0.8223000 1.092000       1.096000  
1 1 1 12 3  37 o 26.16000 0.5630000 25.60000 0.8116000 26.73000 0.7804000 -1.134000      1.126000  
1 1 1 12 3  38 o 9.903000 1.299000  10.47000 1.760000  9.335000 1.911000  1.136000       2.598000  
1 1 1 12 3  39 o 29.28000 0.5354000 28.49000 0.7757000 30.06000 0.7382000 -1.563000      1.071000  
1 1 1 12 3  40 o 23.09000 0.6130000 22.58000 0.8882000 23.60000 0.8452000 -1.016000      1.226000  
1 1 1 12 3  41 o 43.33000 0.7030000 41.31000 1.190000  45.35000 0.7494000 -4.040000      1.406000  
1 1 1 12 3  42 o 22.82000 0.7749000 21.47000 1.286000  24.16000 0.8647000 -2.691000      1.550000  
1 1 1 12 3  43 o 36.42000 0.5292000 36.15000 0.7550000 36.69000 0.7419000 -0.5367000     1.058000  
1 1 1 12 3  44 o 31.34000 0.7515000 31.39000 0.9473000 31.29000 1.167000  0.1068000      1.503000  
1 1 1 12 3  45 o 9.242000 1.882000  12.46000 2.958000  6.026000 2.329000  6.434000       3.764000  
1 1 1 12 3  46 o 25.33000 0.7261000 25.23000 0.9565000 25.43000 1.093000  -0.1974000     1.452000  
1 1 1 12 3  47 o 18.56000 1.193000  18.56000 1.193000  ?        ?         ?              ?         
1 1 1 12 3  48 o 16.07000 1.008000  16.64000 1.356000  15.51000 1.491000  1.125000       2.016000  
1 1 1 12 3  49 o 16.34000 1.139000  16.17000 1.590000  16.50000 1.630000  -0.3308000     2.277000  
1 1 1 12 3  50 o 33.16000 0.6559000 33.14000 0.8413000 33.18000 1.006000  -0.3484000E-01 1.312000  
1 1 1 12 3  51 o 26.72000 0.6503000 26.34000 0.9404000 27.10000 0.8983000 -0.7656000     1.301000  
1 1 1 12 3  52 o 16.61000 0.9456000 16.28000 1.362000  16.94000 1.312000  -0.6642000     1.891000  
1 1 1 12 3  53 f 24.42000 0.7211000 24.71000 1.013000  24.12000 1.027000  0.5903000      1.442000  
1 1 1 12 3  54 o 21.93000 0.8978000 22.25000 1.390000  21.61000 1.137000  0.6447000      1.796000  
1 1 1 12 3  55 o 20.79000 1.003000  20.19000 1.641000  21.39000 1.153000  -1.203000      2.006000  
1 1 1 12 3  56 o 23.56000 1.404000  23.26000 2.521000  23.85000 1.235000  -0.5927000     2.807000  
1 1 1 12 3  57 o 19.37000 1.804000  17.71000 3.343000  21.02000 1.355000  -3.305000      3.607000  
1 1 1 12 3  58 o 18.75000 1.550000  19.78000 2.704000  17.72000 1.515000  2.062000       3.100000  
1 1 1 12 3  59 o 11.05000 2.489000  11.63000 3.606000  10.48000 3.432000  1.152000       4.978000  
1 1 1 12 3  60 o 8.813000 3.584000  8.813000 3.584000  ?        ?         ?              ?         
1 1 1 12 4  0  o 149.9000 1.776000  149.9000 1.776000  149.9000 1.776000  0.000000       0.000000  
1 1 1 12 4  1  o 147.2000 1.235000  148.0000 1.755000  146.4000 1.736000  1.558000       2.469000  
1 1 1 12 4  2  o 133.4000 1.125000  133.7000 1.594000  133.2000 1.587000  0.5337000      2.249000  
1 1 1 12 4  3  o 50.43000 0.7576000 48.01000 1.062000  52.85000 1.081000  -4.839000      1.515000  
1 1 1 12 4  4  o 190.7000 1.591000  192.5000 2.269000  188.9000 2.231000  3.523000       3.182000  
1 1 1 12 4  5  o 169.9000 1.419000  169.3000 2.000000  170.4000 2.013000  -1.095000      2.838000  
1 1 1 12 4  6  o 127.3000 1.074000  126.5000 1.512000  128.0000 1.526000  -1.483000      2.149000  
1 1 1 12 4  7  o 110.4000 0.9404000 111.0000 1.337000  109.9000 1.323000  1.125000       1.881000  
1 1 1 12 4  8  o 59.56000 0.5768000 60.17000 0.8261000 58.95000 0.8051000 1.211000       1.154000  
1 1 1 12 4  9  o 175.7000 1.467000  177.7000 2.098000  173.7000 2.050000  4.029000       2.933000  
1 1 1 12 4  10 o 51.99000 0.6198000 52.00000 0.8881000 51.98000 0.8648000 0.2581000E-01  1.240000  
1 1 1 12 4  11 o 63.83000 0.5984000 63.70000 0.8456000 63.96000 0.8470000 -0.2593000     1.197000  
1 1 1 12 4  12 o 98.26000 0.8459000 98.40000 1.199000  98.11000 1.194000  0.2947000      1.692000  
1 1 1 12 4  13 o 18.06000 0.8441000 18.06000 1.308000  18.06000 1.068000  0.4135000E-02  1.688000  
1 1 1 12 4  14 o 102.3000 0.8775000 102.7000 1.243000  102.0000 1.239000  0.6748000      1.755000  
1 1 1 12 4  15 o 155.1000 1.300000  155.4000 1.841000  154.8000 1.835000  0.6008000      2.599000  
1 1 1 12 4  16 o 113.3000 0.9647000 113.6000 1.367000  113.1000 1.361000  0.5712000      1.929000  
1 1 1 12 4  17 o 64.64000 0.6090000 64.91000 0.8628000 64.38000 0.8597000 0.5254000      1.218000  
1 1 1 12 4  18 o 93.06000 0.8101000 93.45000 1.150000  92.67000 1.141000  0.7778000      1.620000  
1 1 1 12 4  19 o 132.5000 1.447000  132.6000 2.245000  132.3000 1.825000  0.2474000      2.893000  
1 1 1 12 4  20 o 43.09000 1.007000  48.86000 1.583000  37.32000 1.246000  11.54000       2.014000  
1 1 1 12 4  21 o 72.74000 0.7289000 72.33000 0.9403000 73.15000 1.114000  -0.8171000     1.458000  
1 1 1 12 4  22 o 130.7000 1.141000  131.7000 1.407000  129.6000 1.797000  2.098000       2.282000  
1 1 1 12 4  23 o 43.84000 0.7095000 41.92000 0.9049000 45.76000 1.093000  -3.843000      1.419000  
1 1 1 12 4  24 f 87.43000 0.9508000 86.01000 1.077000  88.84000 1.567000  -2.826000      1.902000  
1 1 1 12 4  25 o 98.42000 0.9893000 97.95000 1.393000  98.89000 1.405000  -0.9360000     1.979000  
1 1 1 12 4  26 o 164.6000 1.492000  164.6000 1.953000  164.6000 2.257000  -0.1666000E-01 2.985000  
1 1 1 12 4  27 o 141.5000 1.463000  141.2000 1.684000  141.8000 2.393000  -0.6818000     2.926000  
1 1 1 12 4  28 o 64.30000 0.8061000 63.78000 1.030000  64.83000 1.240000  -1.050000      1.612000  
1 1 1 12 4  29 o 62.04000 0.6234000 62.55000 0.8858000 61.53000 0.8775000 1.021000       1.247000  
1 1 1 12 4  30 o 110.4000 1.024000  109.6000 1.537000  111.2000 1.353000  -1.572000      2.047000  
1 1 1 12 4  31 o 38.12000 0.6054000 37.80000 0.8347000 38.43000 0.8772000 -0.6278000     1.211000  
1 1 1 12 4  32 o 29.75000 0.7360000 30.49000 0.7462000 29.01000 1.269000  1.482000       1.472000  
1 1 1 12 4  33 o 91.40000 0.7981000 90.85000 1.123000  91.95000 1.135000  -1.106000      1.596000  
1 1 1 12 4  34 o 13.86000 0.9015000 13.74000 1.309000  13.99000 1.240000  -0.2479000     1.803000  
1 1 1 12 4  35 o 54.97000 0.5516000 54.99000 0.7837000 54.94000 0.7765000 0.4799000E-01  1.103000  
1 1 1 12 4  36 o 23.08000 0.7236000 22.75000 1.188000  23.41000 0.8257000 -0.6628000     1.447000  
1 1 1 12 4  37 o 62.76000 0.6038000 62.78000 0.8509000 62.75000 0.8570000 0.2177000E-01  1.208000  
1 1 1 12 4  38 o 39.42000 0.5455000 39.65000 0.7288000 39.20000 0.8120000 0.4567000      1.091000  
1 1 1 12 4  39 o 30.02000 0.5337000 29.88000 0.7641000 30.15000 0.7453000 -0.2696000     1.067000  
1 1 1 12 4  40 o 15.83000 0.9325000 16.46000 1.436000  15.19000 1.190000  1.268000       1.865000  
1 1 1 12 4  41 o 35.39000 0.6300000 34.66000 1.019000  36.12000 0.7415000 -1.454000      1.260000  
1 1 1 12 4  42 f 5.349000 1.517000  4.496000 2.009000  6.203000 2.274000  -1.708000      3.035000  
1 1 1 12 4  43 o 20.44000 0.8292000 20.74000 1.217000  20.15000 1.127000  0.5965000      1.658000  
1 1 1 12 4  44 f 17.79000 0.8944000 17.11000 1.417000  18.46000 1.092000  -1.350000      1.789000  
1 1 1 12 4  45 o 20.84000 0.7201000 21.45000 0.9921000 20.23000 1.044000  1.222000       1.440000  
1 1 1 12 4  46 o 24.39000 0.6478000 23.85000 0.9355000 24.92000 0.8962000 -1.067000      1.296000  
1 1 1 12 4  47 o 18.93000 0.9773000 19.00000 1.393000  18.86000 1.371000  0.1358000      1.955000  
1 1 1 12 4  48 o 8.680000 1.641000  9.427000 2.219000  7.932000 2.418000  1.495000       3.282000  
1 1 1 12 4  49 o 21.90000 0.7597000 21.95000 1.058000  21.84000 1.090000  0.1076000      1.519000  
1 1 1 12 4  50 o 36.45000 0.6658000 37.71000 0.9179000 35.19000 0.9648000 2.516000       1.332000  
1 1 1 12 4  51 o 7.659000 1.802000  6.669000 2.465000  8.650000 2.628000  -1.981000      3.604000  
1 1 1 12 4  52 o 17.42000 0.9193000 16.89000 1.350000  17.95000 1.248000  -1.059000      1.839000  
1 1 1 12 4  53 o 9.192000 1.831000  10.54000 2.681000  7.842000 2.495000  2.699000       3.663000  
1 1 1 12 4  54 o 21.46000 0.9389000 22.43000 1.505000  20.49000 1.123000  1.933000       1.878000  
1 1 1 12 4  55 o 25.70000 0.8959000 27.35000 1.344000  24.06000 1.185000  3.288000       1.792000  
1 1 1 12 4  56 o 23.08000 1.372000  23.12000 2.476000  23.05000 1.182000  0.7033000E-01  2.743000  
1 1 1 12 4  57 o 9.954000 2.298000  10.80000 3.806000  9.110000 2.577000  1.688000       4.596000  
1 1 1 12 4  58 o 17.23000 1.659000  18.32000 2.843000  16.14000 1.709000  2.178000       3.318000  
1 1 1 12 4  59 o 8.294000 2.393000  9.330000 3.596000  7.258000 3.159000  2.072000       4.787000  
1 1 1 12 5  0  f 108.9000 1.315000  108.9000 1.315000  108.9000 1.315000  0.000000       0.000000  
1 1 1 12 5  1  o 55.07000 0.7129000 54.18000 0.8951000 55.95000 1.110000  -1.771000      1.426000  
1 1 1 12 5  2  o 157.8000 1.322000  158.1000 1.871000  157.6000 1.868000  0.4353000      2.644000  
1 1 1 12 5  3  o 140.6000 1.183000  140.4000 1.673000  140.9000 1.675000  -0.4429000     2.367000  
1 1 1 12 5  4  o 72.66000 0.7615000 71.69000 1.069000  73.62000 1.085000  -1.935000      1.523000  
1 1 1 12 5  5  o 28.75000 0.7095000 25.67000 0.9742000 31.84000 1.032000  -6.173000      1.419000  
1 1 1 12 5  6  o 95.72000 0.8258000 96.59000 1.177000  94.86000 1.158000  1.729000       1.652000  
1 1 1 12 5  7  o 79.98000 0.7081000 81.56000 1.020000  78.41000 0.9820000 3.150000       1.416000  
1 1 1 12 5  8  o 73.77000 0.6642000 74.52000 0.9501000 73.01000 0.9286000 1.513000       1.328000  
1 1 1 12 5  9  o 226.0000 1.879000  225.7000 2.654000  226.3000 2.661000  -0.5990000     3.758000  
1 1 1 12 5  10 o 119.1000 1.009000  119.9000 1.439000  118.2000 1.416000  1.747000       2.019000  
1 1 1 12 5  11 o 53.76000 0.5910000 55.13000 0.9018000 52.39000 0.7640000 2.742000       1.182000  
1 1 1 12 5  12 o 210.2000 1.750000  211.7000 2.492000  208.7000 2.458000  2.971000       3.500000  
1 1 1 12 5  13 o 82.16000 0.8411000 82.67000 1.197000  81.64000 1.182000  1.024000       1.682000  
1 1 1 12 5  14 o 160.2000 1.341000  159.8000 1.890000  160.6000 1.902000  -0.8135000     2.681000  
1 1 1 12 5  15 o 70.25000 0.6428000 70.73000 0.9125000 69.78000 0.9056000 0.9526000      1.286000  
1 1 1 12 5  16 o 22.06000 0.6919000 22.01000 0.9117000 22.11000 1.041000  -0.1029000     1.384000  
1 1 1 12 5  17 o 105.3000 0.9038000 105.3000 1.277000  105.3000 1.280000  0.3946000E-01  1.808000  
1 1 1 12 5  18 o 104.4000 1.418000  104.9000 2.539000  103.8000 1.262000  1.119000       2.835000  
1 1 1 12 5  19 o 98.12000 1.106000  97.41000 1.710000  98.84000 1.403000  -1.427000      2.212000  
1 1 1 12 5  20 o 107.9000 0.9645000 105.9000 1.157000  109.9000 1.544000  -3.998000      1.929000  
1 1 1 12 5  21 o 30.54000 0.6374000 29.62000 0.8565000 31.46000 0.9441000 -1.833000      1.275000  
1 1 1 12 5  22 o 105.7000 1.115000  105.6000 1.285000  105.8000 1.822000  -0.2024000     2.230000  
1 1 1 12 5  23 o 29.09000 0.7254000 28.60000 0.8533000 29.58000 1.173000  -0.9719000     1.451000  
1 1 1 12 5  24 o 201.9000 1.743000  200.6000 2.116000  203.2000 2.772000  -2.534000      3.487000  
1 1 1 12 5  25 o 43.17000 0.5549000 42.15000 0.6634000 44.20000 0.8897000 -2.048000      1.110000  
1 1 1 12 5  26 o 135.3000 1.235000  134.6000 1.607000  135.9000 1.875000  -1.246000      2.470000  
1 1 1 12 5  27 o 100.3000 0.9415000 99.55000 1.225000  101.0000 1.430000  -1.447000      1.883000  
1 1 1 12 5  28 f 92.08000 1.334000  92.08000 1.334000  ?        ?         ?              ?         
1 1 1 12 5  29 o 176.2000 1.595000  176.3000 2.090000  176.0000 2.410000  0.2929000      3.190000  
1 1 1 12 5  30 o 72.60000 0.7357000 71.92000 0.9537000 73.28000 1.121000  -1.360000      1.471000  
1 1 1 12 5  31 o 49.45000 0.7027000 49.41000 1.084000  49.49000 0.8947000 -0.7851000E-01 1.405000  
1 1 1 12 5  32 o 5.441000 1.571000  5.535000 2.221000  5.346000 2.224000  0.1883000      3.143000  
1 1 1 12 5  33 o 36.51000 0.5461000 36.13000 0.7139000 36.88000 0.8266000 -0.7569000     1.092000  
1 1 1 12 5  34 o 31.92000 0.5082000 31.59000 0.7284000 32.26000 0.7089000 -0.6616000     1.016000  
1 1 1 12 5  35 o 34.99000 0.4984000 34.83000 0.7103000 35.15000 0.6994000 -0.3202000     0.9968000 
1 1 1 12 5  36 o 25.40000 0.5605000 24.65000 0.8194000 26.15000 0.7649000 -1.500000      1.121000  
1 1 1 12 5  37 o 48.39000 0.5282000 48.94000 0.7522000 47.84000 0.7416000 1.100000       1.056000  
1 1 1 12 5  38 o 43.34000 0.6318000 42.96000 1.033000  43.73000 0.7276000 -0.7712000     1.264000  
1 1 1 12 5  39 f 34.44000 0.5201000 34.11000 0.7477000 34.77000 0.7231000 -0.6536000     1.040000  
1 1 1 12 5  40 o 22.49000 0.7956000 23.05000 1.237000  21.93000 1.001000  1.118000       1.591000  
1 1 1 12 5  41 f 44.25000 0.5314000 43.83000 0.7615000 44.67000 0.7414000 -0.8383000     1.063000  
1 1 1 12 5  42 o 30.55000 0.6526000 31.01000 0.9642000 30.09000 0.8797000 0.9261000      1.305000  
1 1 1 12 5  43 o 58.30000 0.6877000 57.92000 0.9888000 58.68000 0.9561000 -0.7576000     1.375000  
1 1 1 12 5  44 o 13.07000 1.118000  11.05000 1.839000  15.10000 1.273000  -4.051000      2.237000  
1 1 1 12 5  45 o 17.95000 0.8169000 18.63000 1.142000  17.27000 1.168000  1.359000       1.634000  
1 1 1 12 5  46 o 9.961000 1.408000  8.784000 2.206000  11.14000 1.751000  -2.354000      2.817000  
1 1 1 12 5  47 o 20.29000 0.7411000 20.19000 1.076000  20.39000 1.019000  -0.1998000     1.482000  
1 1 1 12 5  48 o 16.16000 1.004000  16.00000 1.322000  16.31000 1.511000  -0.3074000     2.007000  
1 1 1 12 5  49 o 14.32000 1.222000  13.77000 1.964000  14.86000 1.455000  -1.084000      2.444000  
1 1 1 12 5  50 o 8.848000 1.669000  9.846000 2.376000  7.850000 2.344000  1.996000       3.338000  
1 1 1 12 5  51 o 13.83000 1.286000  15.08000 1.626000  12.57000 1.993000  2.509000       2.572000  
1 1 1 12 5  52 o 23.21000 0.7829000 23.16000 1.035000  23.25000 1.175000  -0.8689000E-01 1.566000  
1 1 1 12 5  53 o 14.66000 1.312000  15.00000 2.132000  14.31000 1.529000  0.6883000      2.624000  
1 1 1 12 5  54 o 21.35000 0.9349000 21.14000 1.552000  21.56000 1.042000  -0.4160000     1.870000  
1 1 1 12 5  55 o 16.72000 2.021000  14.46000 3.805000  18.98000 1.365000  -4.519000      4.042000  
1 1 1 12 5  56 f 8.917000 2.276000  10.05000 3.696000  7.785000 2.656000  2.265000       4.551000  
1 1 1 12 5  57 o 8.293000 2.294000  10.50000 3.841000  6.085000 2.511000  4.414000       4.589000  
1 1 1 12 5  58 o 14.68000 2.080000  14.49000 3.734000  14.87000 1.835000  -0.3724000     4.161000  
1 1 1 12 5  59 o 19.81000 1.848000  18.21000 2.992000  21.41000 2.169000  -3.202000      3.696000  
1 1 1 12 6  0  o 57.35000 0.9348000 57.35000 0.9348000 57.35000 0.9348000 0.000000       0.000000  
1 1 1 12 6  1  o 154.6000 1.295000  154.6000 1.831000  154.6000 1.831000  0.7988000E-01  2.590000  
1 1 1 12 6  2  o 70.21000 0.9118000 71.04000 1.307000  69.38000 1.272000  1.663000       1.824000  
1 1 1 12 6  3  o 79.94000 0.7086000 79.86000 1.003000  80.01000 1.001000  -0.1445000     1.417000  
1 1 1 12 6  4  o 25.20000 0.8391000 23.12000 1.273000  27.27000 1.093000  -4.145000      1.678000  
1 1 1 12 6  5  o 61.09000 0.5821000 61.03000 0.8267000 61.15000 0.8197000 -0.1213000     1.164000  
1 1 1 12 6  6  o 58.99000 0.5692000 60.00000 0.8169000 57.98000 0.7928000 2.017000       1.138000  
1 1 1 12 6  7  o 75.07000 0.6728000 74.99000 0.9520000 75.16000 0.9508000 -0.1765000     1.346000  
1 1 1 12 6  8  o 67.63000 0.6238000 67.50000 0.8838000 67.75000 0.8805000 -0.2542000     1.248000  
1 1 1 12 6  9  o 76.39000 0.6829000 76.93000 0.9717000 75.84000 0.9598000 1.091000       1.366000  
1 1 1 12 6  10 o 93.96000 0.8124000 93.35000 1.142000  94.56000 1.155000  -1.213000      1.625000  
1 1 1 12 6  11 o 58.59000 0.5693000 58.48000 0.8060000 58.70000 0.8041000 -0.2230000     1.139000  
1 1 1 12 6  12 o 60.48000 0.5784000 60.18000 0.8151000 60.79000 0.8209000 -0.6131000     1.157000  
1 1 1 12 6  13 o 26.06000 0.5700000 26.30000 0.7874000 25.81000 0.8243000 0.4853000      1.140000  
1 1 1 12 6  14 o 38.19000 0.5424000 37.61000 0.7162000 38.76000 0.8147000 -1.151000      1.085000  
1 1 1 12 6  15 o 135.7000 1.144000  134.9000 1.607000  136.6000 1.629000  -1.783000      2.288000  
1 1 1 12 6  16 o 155.7000 1.410000  155.8000 2.132000  155.6000 1.845000  0.1526000      2.819000  
1 1 1 12 6  17 o 65.24000 0.7619000 65.68000 1.252000  64.79000 0.8682000 0.8912000      1.524000  
1 1 1 12 6  18 o 70.67000 0.8524000 71.04000 1.327000  70.31000 1.071000  0.7332000      1.705000  
1 1 1 12 6  19 o 80.45000 0.9349000 80.18000 1.438000  80.72000 1.195000  -0.5458000     1.870000  
1 1 1 12 6  20 o 163.6000 1.415000  164.3000 1.739000  162.9000 2.232000  1.467000       2.829000  
1 1 1 12 6  21 o 122.8000 1.281000  122.0000 1.465000  123.6000 2.102000  -1.666000      2.562000  
1 1 1 12 6  22 o 44.47000 0.6591000 43.88000 0.7710000 45.06000 1.069000  -1.180000      1.318000  
1 1 1 12 6  23 o 155.9000 1.351000  156.4000 1.658000  155.4000 2.133000  0.9779000      2.701000  
1 1 1 12 6  24 o 42.64000 0.6156000 44.11000 0.8689000 41.17000 0.8724000 2.943000       1.231000  
1 1 1 12 6  25 o 83.55000 0.7706000 82.50000 0.9272000 84.60000 1.231000  -2.104000      1.541000  
1 1 1 12 6  26 o 155.3000 1.411000  154.8000 1.839000  155.7000 2.140000  -0.8309000     2.821000  
1 1 1 12 6  27 o 40.13000 0.5837000 39.46000 0.7701000 40.80000 0.8773000 -1.333000      1.167000  
1 1 1 12 6  28 o 50.90000 0.7467000 52.33000 1.161000  49.48000 0.9393000 2.847000       1.493000  
1 1 1 12 6  29 o 36.22000 0.7342000 36.43000 0.9895000 36.01000 1.085000  0.4195000      1.468000  
1 1 1 12 6  30 o 59.59000 0.6260000 59.14000 0.8279000 60.04000 0.9391000 -0.9007000     1.252000  
1 1 1 12 6  31 o 75.67000 0.7334000 73.79000 1.085000  77.56000 0.9872000 -3.772000      1.467000  
1 1 1 12 6  32 o 49.69000 0.5608000 48.37000 0.8304000 51.01000 0.7541000 -2.638000      1.122000  
1 1 1 12 6  33 o 33.67000 0.5738000 34.17000 0.7865000 33.16000 0.8357000 1.006000       1.148000  
1 1 1 12 6  34 o 56.34000 0.6085000 56.77000 0.7963000 55.90000 0.9204000 0.8733000      1.217000  
1 1 1 12 6  35 o 42.53000 0.5060000 41.83000 0.7195000 43.22000 0.7117000 -1.388000      1.012000  
1 1 1 12 6  36 o 27.67000 0.5316000 27.53000 0.7751000 27.81000 0.7279000 -0.2833000     1.063000  
1 1 1 12 6  37 o 7.247000 1.532000  7.533000 2.177000  6.961000 2.156000  0.5718000      3.064000  
1 1 1 12 6  38 o 52.30000 0.5454000 51.94000 0.7742000 52.66000 0.7684000 -0.7224000     1.091000  
1 1 1 12 6  39 o 27.49000 0.6767000 28.17000 1.112000  26.82000 0.7715000 1.348000       1.353000  
1 1 1 12 6  40 o 31.17000 0.6541000 31.38000 1.075000  30.96000 0.7456000 0.4117000      1.308000  
1 1 1 12 6  41 o 44.69000 0.7071000 44.90000 0.9128000 44.48000 1.080000  0.4116000      1.414000  
1 1 1 12 6  42 o 7.954000 1.706000  9.784000 2.465000  6.124000 2.358000  3.660000       3.411000  
1 1 1 12 6  43 o 31.00000 0.5501000 31.71000 0.7930000 30.29000 0.7626000 1.413000       1.100000  
1 1 1 12 6  44 o 33.03000 0.5524000 33.13000 0.7983000 32.93000 0.7638000 0.2036000      1.105000  
1 1 1 12 6  45 o 40.93000 0.5425000 41.10000 0.7808000 40.75000 0.7533000 0.3537000      1.085000  
1 1 1 12 6  46 o 6.299000 1.629000  5.993000 2.314000  6.605000 2.293000  -0.6122000     3.257000  
1 1 1 12 6  47 o 10.01000 1.448000  8.945000 2.273000  11.08000 1.795000  -2.134000      2.896000  
1 1 1 12 6  48 o 17.94000 0.8526000 17.13000 1.275000  18.75000 1.133000  -1.625000      1.705000  
1 1 1 12 6  49 o 12.75000 1.299000  12.47000 1.710000  13.04000 1.955000  -0.5653000     2.597000  
1 1 1 12 6  50 o 20.86000 0.7733000 19.99000 1.124000  21.74000 1.062000  -1.753000      1.547000  
1 1 1 12 6  51 o 13.09000 1.219000  14.19000 1.688000  11.98000 1.759000  2.210000       2.438000  
1 1 1 12 6  52 o 25.20000 1.007000  25.32000 1.662000  25.08000 1.139000  0.2347000      2.014000  
1 1 1 12 6  53 o 6.092000 1.778000  6.456000 2.710000  5.728000 2.304000  0.7288000      3.557000  
1 1 1 12 6  54 o 15.73000 1.798000  16.61000 3.207000  14.85000 1.627000  1.761000       3.596000  
1 1 1 12 6  55 o 9.113000 2.300000  11.18000 3.793000  7.048000 2.604000  4.129000       4.600000  
1 1 1 12 6  56 o 30.96000 1.208000  28.68000 2.158000  33.23000 1.088000  -4.544000      2.417000  
1 1 1 12 6  57 o 5.988000 1.965000  6.987000 3.205000  4.990000 2.276000  1.997000       3.931000  
1 1 1 12 6  58 o 19.38000 1.851000  18.61000 3.019000  20.15000 2.142000  -1.540000      3.702000  
1 1 1 12 6  59 o 13.05000 3.512000  ?        ?         13.05000 3.512000  ?              ?         
1 1 1 12 6  60 o 14.69000 3.618000  ?        ?         14.69000 3.618000  ?              ?         
1 1 1 12 7  0  o 80.82000 1.438000  80.82000 1.438000  80.82000 1.438000  0.000000       0.000000  
1 1 1 12 7  1  o 206.6000 1.721000  207.8000 2.447000  205.4000 2.420000  2.426000       3.442000  
1 1 1 12 7  2  o 184.5000 1.540000  186.3000 2.199000  182.7000 2.156000  3.613000       3.079000  
1 1 1 12 7  3  o 58.49000 0.8090000 59.19000 1.160000  57.80000 1.128000  1.386000       1.618000  
1 1 1 12 7  4  o 75.75000 0.6786000 76.40000 0.9680000 75.10000 0.9513000 1.300000       1.357000  
1 1 1 12 7  5  o 25.51000 0.8425000 24.92000 1.246000  26.10000 1.135000  -1.181000      1.685000  
1 1 1 12 7  6  o 24.13000 0.6003000 25.05000 0.8401000 23.21000 0.8577000 1.843000       1.201000  
1 1 1 12 7  7  o 56.33000 0.6013000 56.08000 0.9091000 56.59000 0.7872000 -0.5154000     1.203000  
1 1 1 12 7  8  o 133.1000 1.121000  134.1000 1.597000  132.1000 1.573000  2.062000       2.242000  
1 1 1 12 7  9  o 86.38000 0.7566000 86.50000 1.072000  86.27000 1.068000  0.2330000      1.513000  
1 1 1 12 7  10 o 101.6000 0.8719000 101.9000 1.236000  101.2000 1.230000  0.6891000      1.744000  
1 1 1 12 7  11 o 75.12000 0.7295000 74.47000 0.9482000 75.77000 1.109000  -1.295000      1.459000  
1 1 1 12 7  12 o 134.9000 1.227000  134.4000 1.600000  135.3000 1.860000  -0.9142000     2.454000  
1 1 1 12 7  13 o 107.8000 0.9930000 107.5000 1.496000  108.2000 1.306000  -0.7229000     1.986000  
1 1 1 12 7  14 f 44.45000 0.5509000 44.80000 0.8233000 44.09000 0.7324000 0.7049000      1.102000  
1 1 1 12 7  15 f 165.6000 1.386000  165.2000 1.956000  165.9000 1.964000  -0.7029000     2.772000  
1 1 1 12 7  16 o 43.41000 1.094000  ?        ?         43.41000 1.094000  ?              ?         
1 1 1 12 7  17 o 70.93000 0.8544000 71.05000 1.329000  70.80000 1.075000  0.2515000      1.709000  
1 1 1 12 7  18 o 168.2000 1.455000  169.2000 1.794000  167.3000 2.292000  1.969000       2.911000  
1 1 1 12 7  19 o 114.5000 1.011000  114.3000 1.233000  114.6000 1.603000  -0.3047000     2.022000  
1 1 1 12 7  20 o 85.09000 0.9240000 85.41000 1.070000  84.77000 1.507000  0.6478000      1.848000  
1 1 1 12 7  21 o 133.1000 1.379000  132.9000 1.587000  133.4000 2.256000  -0.4930000     2.758000  
1 1 1 12 7  22 o 44.24000 0.5752000 42.77000 0.7590000 45.71000 0.8644000 -2.935000      1.150000  
1 1 1 12 7  23 o 55.06000 0.5838000 54.51000 0.7137000 55.61000 0.9241000 -1.095000      1.168000  
1 1 1 12 7  24 o 87.30000 0.8325000 87.72000 1.093000  86.87000 1.256000  0.8511000      1.665000  
1 1 1 12 7  25 o 66.12000 0.7579000 64.53000 0.7784000 67.71000 1.301000  -3.172000      1.516000  
1 1 1 12 7  26 o 114.5000 1.168000  113.6000 1.228000  115.5000 1.986000  -1.890000      2.335000  
1 1 1 12 7  27 o 92.14000 0.8083000 91.10000 1.133000  93.18000 1.153000  -2.084000      1.617000  
1 1 1 12 7  28 o 104.2000 0.9760000 104.0000 1.274000  104.3000 1.479000  -0.3073000     1.952000  
1 1 1 12 7  29 o 58.06000 0.6345000 58.02000 0.8250000 58.09000 0.9642000 -0.6915000E-01 1.269000  
1 1 1 12 7  30 o 48.03000 0.6374000 47.88000 0.7495000 48.17000 1.031000  -0.2935000     1.275000  
1 1 1 12 7  31 o 50.11000 0.5621000 49.08000 0.7453000 51.13000 0.8416000 -2.049000      1.124000  
1 1 1 12 7  32 o 42.67000 0.5341000 42.79000 0.7950000 42.54000 0.7134000 0.2434000      1.068000  
1 1 1 12 7  33 o 32.48000 0.5252000 32.28000 0.7803000 32.69000 0.7033000 -0.4115000     1.050000  
1 1 1 12 7  34 o 33.95000 0.5704000 34.19000 0.7871000 33.72000 0.8259000 0.4759000      1.141000  
1 1 1 12 7  35 o 7.685000 1.565000  7.640000 2.115000  7.731000 2.307000  -0.9093000E-01 3.129000  
1 1 1 12 7  36 o 34.80000 0.4994000 34.91000 0.7113000 34.69000 0.7014000 0.2173000      0.9989000 
1 1 1 12 7  37 o 14.54000 0.8741000 13.24000 1.361000  15.84000 1.098000  -2.595000      1.748000  
1 1 1 12 7  38 o 41.81000 0.6283000 42.07000 1.026000  41.55000 0.7257000 0.5192000      1.257000  
1 1 1 12 7  39 o 67.62000 0.6823000 67.15000 1.021000  68.09000 0.9053000 -0.9437000     1.365000  
1 1 1 12 7  40 o 12.94000 1.259000  11.38000 2.089000  14.49000 1.406000  -3.108000      2.518000  
1 1 1 12 7  41 o 54.61000 0.6639000 54.88000 0.9610000 54.34000 0.9163000 0.5452000      1.328000  
1 1 1 12 7  42 o 12.35000 1.371000  11.89000 2.297000  12.81000 1.496000  -0.9226000     2.741000  
1 1 1 12 7  43 o 73.89000 0.7387000 73.86000 0.9730000 73.92000 1.112000  -0.5827000E-01 1.477000  
1 1 1 12 7  44 o 19.47000 0.7666000 19.17000 1.146000  19.78000 1.018000  -0.6091000     1.533000  
1 1 1 12 7  45 o 47.28000 0.5535000 47.59000 0.7914000 46.97000 0.7741000 0.6119000      1.107000  
1 1 1 12 7  46 o 5.265000 1.553000  5.155000 2.197000  5.374000 2.195000  -0.2192000     3.106000  
1 1 1 12 7  47 o 12.90000 1.127000  13.93000 1.512000  11.87000 1.672000  2.054000       2.254000  
1 1 1 12 7  48 o 21.73000 0.7178000 21.26000 1.058000  22.21000 0.9704000 -0.9477000     1.436000  
1 1 1 12 7  49 o 19.10000 0.9080000 19.49000 1.148000  18.71000 1.407000  0.7791000      1.816000  
1 1 1 12 7  50 o 5.847000 1.678000  6.292000 2.397000  5.401000 2.348000  0.8912000      3.355000  
1 1 1 12 7  51 o 7.507000 1.814000  6.610000 2.731000  8.405000 2.387000  -1.795000      3.627000  
1 1 1 12 7  52 o 14.92000 1.441000  15.82000 2.418000  14.02000 1.569000  1.797000       2.882000  
1 1 1 12 7  53 o 18.73000 1.720000  18.03000 2.982000  19.43000 1.714000  -1.397000      3.440000  
1 1 1 12 7  54 o 15.58000 1.989000  12.42000 3.731000  18.74000 1.382000  -6.327000      3.979000  
1 1 1 12 7  55 o 16.46000 1.967000  13.47000 3.705000  19.45000 1.323000  -5.988000      3.934000  
1 1 1 12 7  56 o 5.962000 1.970000  6.971000 3.209000  4.954000 2.287000  2.017000       3.941000  
1 1 1 12 7  57 o 20.13000 1.829000  17.99000 3.153000  22.27000 1.857000  -4.275000      3.659000  
1 1 1 12 7  58 f 9.607000 3.551000  ?        ?         9.607000 3.551000  ?              ?         
1 1 1 12 7  59 o 15.85000 3.378000  ?        ?         15.85000 3.378000  ?              ?         
1 1 1 12 8  0  o 101.3000 1.232000  101.3000 1.232000  101.3000 1.232000  0.000000       0.000000  
1 1 1 12 8  1  o 206.9000 1.722000  207.8000 2.446000  205.9000 2.425000  1.945000       3.445000  
1 1 1 12 8  2  o 114.2000 1.379000  105.8000 1.814000  122.6000 2.079000  -16.80000      2.759000  
1 1 1 12 8  3  o 24.70000 0.8545000 24.05000 1.264000  25.35000 1.150000  -1.298000      1.709000  
1 1 1 12 8  4  o 52.11000 0.5802000 51.51000 0.8758000 52.72000 0.7613000 -1.206000      1.160000  
1 1 1 12 8  5  o 125.9000 1.064000  126.4000 1.510000  125.5000 1.499000  0.8763000      2.128000  
1 1 1 12 8  6  o 89.49000 0.7811000 91.08000 1.122000  87.90000 1.087000  3.183000       1.562000  
1 1 1 12 8  7  o 90.90000 0.7917000 91.36000 1.123000  90.44000 1.117000  0.9225000      1.583000  
1 1 1 12 8  8  o 62.41000 0.5946000 62.21000 0.8397000 62.60000 0.8422000 -0.3818000     1.189000  
1 1 1 12 8  9  o 67.72000 0.6769000 67.69000 0.8851000 67.75000 1.024000  -0.6147000E-01 1.354000  
1 1 1 12 8  10 o 55.68000 0.5574000 56.41000 0.7901000 54.94000 0.7865000 1.473000       1.115000  
1 1 1 12 8  11 o 114.0000 1.045000  113.6000 1.574000  114.3000 1.375000  -0.7328000     2.090000  
1 1 1 12 8  12 o 270.0000 2.244000  271.2000 3.188000  268.7000 3.160000  2.432000       4.489000  
1 1 1 12 8  13 o 47.14000 0.6837000 45.91000 1.049000  48.38000 0.8777000 -2.471000      1.367000  
1 1 1 12 8  14 o 79.90000 0.7707000 80.36000 1.172000  79.44000 1.002000  0.9221000      1.541000  
1 1 1 12 8  15 o 150.9000 1.555000  151.6000 2.548000  150.3000 1.784000  1.318000       3.110000  
1 1 1 12 8  16 o 176.4000 1.906000  176.5000 2.955000  176.2000 2.407000  0.2951000      3.811000  
1 1 1 12 8  17 o 99.55000 0.9369000 98.39000 1.214000  100.7000 1.428000  -2.322000      1.874000  
1 1 1 12 8  18 o 79.79000 0.7424000 79.85000 0.9082000 79.73000 1.175000  0.1239000      1.485000  
1 1 1 12 8  19 o 99.48000 1.056000  98.86000 1.211000  100.1000 1.731000  -1.226000      2.113000  
1 1 1 12 8  20 o 49.69000 0.6906000 50.39000 0.8755000 48.98000 1.068000  1.415000       1.381000  
1 1 1 12 8  21 o 83.48000 0.7657000 82.78000 0.9274000 84.18000 1.219000  -1.393000      1.531000  
1 1 1 12 8  22 o 65.55000 0.7147000 64.84000 0.9973000 66.26000 1.024000  -1.422000      1.429000  
1 1 1 12 8  23 o 84.03000 0.8874000 84.33000 0.9443000 83.72000 1.503000  0.6090000      1.775000  
1 1 1 12 8  24 o 44.22000 0.5770000 45.42000 0.7718000 43.02000 0.8580000 2.399000       1.154000  
1 1 1 12 8  25 o 113.2000 1.001000  113.2000 1.224000  113.3000 1.584000  -0.4082000E-01 2.002000  
1 1 1 12 8  26 o 31.23000 0.5889000 30.23000 0.7494000 32.23000 0.9085000 -1.999000      1.178000  
1 1 1 12 8  27 o 53.11000 0.5708000 52.74000 0.8098000 53.48000 0.8046000 -0.7406000     1.142000  
1 1 1 12 8  28 f 3.878000 1.290000  3.738000 1.792000  4.017000 1.855000  -0.2793000     2.579000  
1 1 1 12 8  29 o 31.47000 0.5689000 30.97000 0.7473000 31.96000 0.8581000 -0.9902000     1.138000  
1 1 1 12 8  30 o 19.65000 0.7584000 20.40000 0.9866000 18.90000 1.152000  1.505000       1.517000  
1 1 1 12 8  31 o 29.22000 0.6111000 28.92000 0.7358000 29.52000 0.9758000 -0.5998000     1.222000  
1 1 1 12 8  32 o 23.86000 0.5854000 23.59000 0.8169000 24.13000 0.8388000 -0.5360000     1.171000  
1 1 1 12 8  33 o 56.92000 0.6014000 56.55000 0.8981000 57.29000 0.8000000 -0.7384000     1.203000  
1 1 1 12 8  34 o 37.77000 0.5278000 36.48000 0.7889000 39.06000 0.7014000 -2.582000      1.056000  
1 1 1 12 8  35 o 31.26000 0.5878000 31.34000 0.8045000 31.17000 0.8571000 0.1682000      1.176000  
1 1 1 12 8  36 o 13.15000 1.009000  12.73000 1.389000  13.56000 1.465000  -0.8343000     2.019000  
1 1 1 12 8  37 o 5.153000 1.557000  6.078000 2.482000  4.227000 1.881000  1.851000       3.114000  
1 1 1 12 8  38 o 75.12000 0.7355000 75.21000 1.110000  75.02000 0.9651000 0.1818000      1.471000  
1 1 1 12 8  39 o 35.64000 0.6100000 35.06000 0.9045000 36.21000 0.8187000 -1.150000      1.220000  
1 1 1 12 8  40 o 62.96000 0.7113000 63.19000 1.022000  62.73000 0.9896000 0.4537000      1.423000  
1 1 1 12 8  41 o 23.25000 0.6411000 23.41000 0.9247000 23.10000 0.8883000 0.3165000      1.282000  
1 1 1 12 8  42 o 57.38000 0.5853000 57.21000 0.8303000 57.55000 0.8252000 -0.3442000     1.171000  
1 1 1 12 8  43 o 46.46000 0.5467000 46.52000 0.7812000 46.41000 0.7649000 0.1072000      1.093000  
1 1 1 12 8  44 o 52.24000 0.6963000 52.65000 1.138000  51.82000 0.8027000 0.8315000      1.393000  
1 1 1 12 8  45 o 30.38000 0.6234000 30.08000 0.8480000 30.69000 0.9141000 -0.6153000     1.247000  
1 1 1 12 8  46 o 21.80000 0.7113000 22.30000 1.003000  21.29000 1.008000  1.018000       1.423000  
1 1 1 12 8  47 o 28.21000 0.6146000 28.27000 0.8720000 28.16000 0.8662000 0.1151000      1.229000  
1 1 1 12 8  48 o 28.72000 0.6106000 29.14000 0.8717000 28.31000 0.8553000 0.8214000      1.221000  
1 1 1 12 8  49 o 6.562000 1.668000  6.002000 2.364000  7.123000 2.354000  -1.120000      3.336000  
1 1 1 12 8  50 o 8.833000 1.868000  9.873000 2.652000  7.793000 2.631000  2.080000       3.736000  
1 1 1 12 8  51 o 15.64000 1.332000  15.68000 2.042000  15.61000 1.710000  0.6155000E-01  2.664000  
1 1 1 12 8  52 o 7.864000 2.300000  9.009000 3.769000  6.720000 2.637000  2.289000       4.600000  
1 1 1 12 8  53 o 19.00000 1.353000  ?        ?         19.00000 1.353000  ?              ?         
1 1 1 12 8  54 o 22.70000 2.562000  22.70000 2.562000  ?        ?         ?              ?         
1 1 1 12 8  55 o 10.43000 2.344000  9.039000 3.609000  11.82000 2.992000  -2.780000      4.688000  
1 1 1 12 8  56 o 26.23000 1.650000  ?        ?         26.23000 1.650000  ?              ?         
1 1 1 12 8  57 o 17.51000 2.612000  ?        ?         17.51000 2.612000  ?              ?         
1 1 1 12 8  58 o 7.226000 3.169000  ?        ?         7.226000 3.169000  ?              ?         
1 1 1 12 8  59 o 7.479000 3.334000  ?        ?         7.479000 3.334000  ?              ?         
1 1 1 12 9  0  o 19.46000 0.9937000 19.46000 0.9937000 19.46000 0.9937000 0.000000       0.000000  
1 1 1 12 9  1  o 44.04000 0.5927000 43.76000 0.8268000 44.32000 0.8493000 -0.5586000     1.185000  
1 1 1 12 9  2  o 85.78000 0.7523000 86.14000 1.068000  85.43000 1.060000  0.7052000      1.505000  
1 1 1 12 9  3  o 88.99000 0.8978000 88.19000 1.260000  89.80000 1.280000  -1.605000      1.796000  
1 1 1 12 9  4  o 206.0000 1.716000  208.4000 2.454000  203.7000 2.399000  4.673000       3.432000  
1 1 1 12 9  5  o 137.4000 1.250000  138.5000 1.651000  136.4000 1.878000  2.093000       2.501000  
1 1 1 12 9  6  o 66.77000 1.020000  66.77000 1.020000  ?        ?         ?              ?         
1 1 1 12 9  7  o 126.9000 1.158000  127.8000 1.527000  126.1000 1.741000  1.735000       2.316000  
1 1 1 12 9  8  o 123.4000 1.126000  122.1000 1.687000  124.6000 1.491000  -2.487000      2.251000  
1 1 1 12 9  9  o 62.05000 0.7641000 62.34000 1.179000  61.77000 0.9725000 0.5649000      1.528000  
1 1 1 12 9  10 o 112.7000 0.9594000 112.3000 1.353000  113.0000 1.361000  -0.7185000     1.919000  
1 1 1 12 9  11 o 70.51000 0.6472000 70.94000 0.9187000 70.08000 0.9119000 0.8668000      1.294000  
1 1 1 12 9  12 o 111.9000 0.9536000 112.4000 1.354000  111.4000 1.343000  1.021000       1.907000  
1 1 1 12 9  13 o 52.15000 0.5930000 52.63000 0.9014000 51.68000 0.7706000 0.9486000      1.186000  
1 1 1 12 9  14 o 147.7000 1.519000  146.9000 2.473000  148.5000 1.764000  -1.664000      3.038000  
1 1 1 12 9  15 o 41.25000 0.7585000 39.97000 1.202000  42.54000 0.9247000 -2.567000      1.517000  
1 1 1 12 9  16 o 136.5000 1.195000  135.1000 1.446000  138.0000 1.904000  -2.861000      2.391000  
1 1 1 12 9  17 o 90.08000 0.8564000 90.23000 1.124000  89.94000 1.292000  0.2876000      1.713000  
1 1 1 12 9  18 f 45.45000 0.6553000 44.05000 0.7579000 46.86000 1.069000  -2.819000      1.311000  
1 1 1 12 9  19 o 152.1000 1.652000  151.6000 2.083000  152.6000 2.566000  -1.003000      3.305000  
1 1 1 12 9  20 f 42.57000 0.5709000 42.53000 0.7517000 42.61000 0.8595000 -0.8392000E-01 1.142000  
1 1 1 12 9  21 o 89.66000 0.9718000 88.23000 1.099000  91.09000 1.603000  -2.867000      1.944000  
1 1 1 12 9  22 o 13.12000 1.124000  13.64000 1.301000  12.59000 1.834000  1.053000       2.249000  
1 1 1 12 9  23 o 56.94000 0.5904000 56.19000 0.7146000 57.69000 0.9400000 -1.504000      1.181000  
1 1 1 12 9  24 o 129.1000 1.134000  127.9000 1.370000  130.3000 1.808000  -2.405000      2.268000  
1 1 1 12 9  25 o 76.87000 0.7260000 77.79000 0.8993000 75.94000 1.140000  1.851000       1.452000  
1 1 1 12 9  26 o 123.6000 1.091000  123.3000 1.330000  123.8000 1.731000  -0.4513000     2.183000  
1 1 1 12 9  27 o 37.97000 0.7084000 34.75000 1.089000  41.18000 0.9060000 -6.428000      1.417000  
1 1 1 12 9  28 o 97.99000 0.8496000 97.15000 1.194000  98.83000 1.209000  -1.682000      1.699000  
1 1 1 12 9  29 o 61.28000 0.5871000 61.83000 0.8367000 60.74000 0.8238000 1.090000       1.174000  
1 1 1 12 9  30 o 22.28000 0.6552000 21.95000 0.8690000 22.61000 0.9807000 -0.6687000     1.310000  
1 1 1 12 9  31 f 48.73000 0.5664000 48.36000 0.7364000 49.09000 0.8608000 -0.7221000     1.133000  
1 1 1 12 9  32 o 71.63000 0.7015000 70.86000 0.9177000 72.41000 1.061000  -1.554000      1.403000  
1 1 1 12 9  33 o 45.50000 0.5380000 45.40000 0.7261000 45.61000 0.7940000 -0.2128000     1.076000  
1 1 1 12 9  34 o 31.88000 0.5374000 31.83000 0.8080000 31.92000 0.7089000 -0.9416000E-01 1.075000  
1 1 1 12 9  35 o 21.46000 0.6539000 20.99000 0.9938000 21.93000 0.8500000 -0.9420000     1.308000  
1 1 1 12 9  36 o 66.22000 0.8106000 65.47000 1.244000  66.98000 1.040000  -1.510000      1.621000  
1 1 1 12 9  37 o 52.16000 0.6332000 52.50000 0.8870000 51.82000 0.9040000 0.6873000      1.266000  
1 1 1 12 9  38 o 20.13000 0.7878000 19.97000 1.207000  20.28000 1.013000  -0.3075000     1.576000  
1 1 1 12 9  39 o 29.52000 0.6661000 28.49000 0.9805000 30.55000 0.9020000 -2.054000      1.332000  
1 1 1 12 9  40 o 53.98000 0.5608000 54.28000 0.7969000 53.67000 0.7892000 0.6131000      1.122000  
1 1 1 12 9  41 o 30.60000 0.6071000 31.15000 0.7828000 30.04000 0.9281000 1.110000       1.214000  
1 1 1 12 9  42 o 13.62000 1.011000  14.72000 1.349000  12.51000 1.508000  2.208000       2.023000  
1 1 1 12 9  43 o 24.42000 0.6412000 23.35000 0.9493000 25.49000 0.8622000 -2.139000      1.282000  
1 1 1 12 9  44 o 10.57000 1.353000  9.881000 2.068000  11.26000 1.746000  -1.375000      2.706000  
1 1 1 12 9  45 o 16.83000 0.8743000 17.55000 1.231000  16.11000 1.242000  1.448000       1.749000  
1 1 1 12 9  46 o 7.419000 1.799000  7.158000 2.760000  7.680000 2.308000  -0.5211000     3.598000  
1 1 1 12 9  47 o 13.38000 1.201000  13.84000 1.577000  12.93000 1.813000  0.9119000      2.403000  
1 1 1 12 9  48 o 11.64000 1.290000  11.40000 1.888000  11.89000 1.758000  -0.4904000     2.580000  
1 1 1 12 9  49 o 20.76000 0.8653000 21.88000 1.337000  19.63000 1.099000  2.254000       1.731000  
1 1 1 12 9  50 o 32.08000 0.7268000 32.30000 1.190000  31.86000 0.8355000 0.4407000      1.454000  
1 1 1 12 9  51 o 38.81000 1.154000  38.76000 1.941000  38.85000 1.247000  -0.8968000E-01 2.307000  
1 1 1 12 9  52 o 23.17000 1.530000  22.98000 2.624000  23.36000 1.575000  -0.3846000     3.060000  
1 1 1 12 9  53 o 29.02000 1.238000  27.66000 2.237000  30.38000 1.059000  -2.724000      2.475000  
1 1 1 12 9  54 o 18.36000 2.160000  ?        ?         18.36000 2.160000  ?              ?         
1 1 1 12 9  55 o 16.78000 2.440000  ?        ?         16.78000 2.440000  ?              ?         
1 1 1 12 9  56 o 16.68000 2.535000  ?        ?         16.68000 2.535000  ?              ?         
1 1 1 12 9  57 f 7.518000 3.200000  ?        ?         7.518000 3.200000  ?              ?         
1 1 1 12 9  58 f 13.62000 3.515000  ?        ?         13.62000 3.515000  ?              ?         
1 1 1 12 10 0  o 120.5000 1.445000  120.5000 1.445000  120.5000 1.445000  0.000000       0.000000  
1 1 1 12 10 1  o 54.74000 0.6397000 57.04000 0.9250000 52.44000 0.8839000 4.601000       1.279000  
1 1 1 12 10 2  o 101.5000 0.8726000 101.6000 1.236000  101.5000 1.233000  0.5551000E-01  1.745000  
1 1 1 12 10 3  o 37.45000 0.7463000 38.04000 1.087000  36.85000 1.023000  1.198000       1.493000  
1 1 1 12 10 4  o 37.32000 0.6089000 37.20000 0.8587000 37.44000 0.8634000 -0.2320000     1.218000  
1 1 1 12 10 5  f 125.2000 1.060000  126.1000 1.510000  124.4000 1.489000  1.755000       2.120000  
1 1 1 12 10 6  o 136.6000 1.244000  137.5000 1.891000  135.8000 1.618000  1.722000       2.488000  
1 1 1 12 10 7  o 126.4000 1.069000  127.0000 1.518000  125.8000 1.505000  1.217000       2.138000  
1 1 1 12 10 8  o 113.9000 0.9704000 114.5000 1.379000  113.3000 1.366000  1.270000       1.941000  
1 1 1 12 10 9  o 125.0000 1.058000  125.6000 1.503000  124.4000 1.489000  1.248000       2.116000  
1 1 1 12 10 10 o 210.5000 1.754000  210.2000 2.477000  210.7000 2.483000  -0.5298000     3.508000  
1 1 1 12 10 11 o 105.4000 1.047000  105.9000 1.488000  104.9000 1.472000  0.9655000      2.093000  
1 1 1 12 10 12 o 135.7000 1.236000  135.0000 1.861000  136.5000 1.627000  -1.509000      2.472000  
1 1 1 12 10 13 f 118.5000 1.237000  117.9000 2.018000  119.0000 1.433000  -1.164000      2.475000  
1 1 1 12 10 14 o 173.0000 1.878000  175.4000 2.941000  170.7000 2.336000  4.659000       3.755000  
1 1 1 12 10 15 o 142.0000 1.234000  143.2000 1.526000  140.8000 1.941000  2.436000       2.469000  
1 1 1 12 10 16 o 88.73000 0.8446000 88.05000 1.099000  89.41000 1.283000  -1.356000      1.689000  
1 1 1 12 10 17 o 60.02000 0.7618000 60.35000 0.9822000 59.69000 1.165000  0.6683000      1.524000  
1 1 1 12 10 18 o 99.87000 1.057000  100.1000 1.226000  99.58000 1.722000  0.5605000      2.114000  
1 1 1 12 10 19 o 77.59000 0.8296000 77.89000 0.8847000 77.30000 1.404000  0.5944000      1.659000  
1 1 1 12 10 20 f 83.48000 0.7649000 83.37000 0.9343000 83.59000 1.211000  -0.2243000     1.530000  
1 1 1 12 10 21 o 132.5000 1.153000  134.4000 1.436000  130.6000 1.804000  3.827000       2.306000  
1 1 1 12 10 22 o 67.15000 0.6486000 67.84000 0.8018000 66.45000 1.020000  1.392000       1.297000  
1 1 1 12 10 23 o 38.70000 0.5396000 38.46000 0.6668000 38.93000 0.8486000 -0.4667000     1.079000  
1 1 1 12 10 24 o 86.70000 0.7950000 86.77000 0.9719000 86.62000 1.258000  0.1570000      1.590000  
1 1 1 12 10 25 o 95.15000 0.8622000 96.57000 1.070000  93.73000 1.352000  2.847000       1.724000  
1 1 1 12 10 26 o 84.62000 0.7855000 84.00000 0.9524000 85.25000 1.249000  -1.253000      1.571000  
1 1 1 12 10 27 o 67.12000 0.6558000 66.94000 0.8003000 67.29000 1.039000  -0.3453000     1.312000  
1 1 1 12 10 28 o 79.36000 0.7079000 79.22000 1.002000  79.51000 1.000000  -0.2965000     1.416000  
1 1 1 12 10 29 o 52.58000 0.5351000 52.60000 0.7627000 52.56000 0.7509000 0.4054000E-01  1.070000  
1 1 1 12 10 30 o 33.29000 0.4951000 34.28000 0.7159000 32.29000 0.6842000 1.995000       0.9902000 
1 1 1 12 10 31 o 50.04000 0.5734000 49.38000 0.7437000 50.69000 0.8731000 -1.306000      1.147000  
1 1 1 12 10 32 o 36.83000 0.5467000 37.25000 0.7115000 36.42000 0.8303000 0.8293000      1.093000  
1 1 1 12 10 33 o 46.52000 0.5462000 47.00000 0.7443000 46.03000 0.7996000 0.9665000      1.092000  
1 1 1 12 10 34 o 43.54000 0.5343000 43.31000 0.7249000 43.77000 0.7852000 -0.4615000     1.069000  
1 1 1 12 10 35 o 26.13000 0.7915000 25.64000 1.372000  26.61000 0.7906000 -0.9746000     1.583000  
1 1 1 12 10 36 o 48.51000 0.7827000 48.64000 1.381000  48.37000 0.7373000 0.2701000      1.565000  
1 1 1 12 10 37 o 27.32000 0.6751000 27.61000 0.9987000 27.02000 0.9087000 0.5928000      1.350000  
1 1 1 12 10 38 o 6.103000 1.721000  5.689000 2.362000  6.518000 2.503000  -0.8294000     3.442000  
1 1 1 12 10 39 o 18.51000 0.7424000 18.31000 1.100000  18.70000 0.9968000 -0.3830000     1.485000  
1 1 1 12 10 40 o 34.60000 0.5245000 34.65000 0.7595000 34.56000 0.7235000 0.8382000E-01  1.049000  
1 1 1 12 10 41 o 16.80000 0.8148000 16.55000 1.201000  17.05000 1.102000  -0.5012000     1.630000  
1 1 1 12 10 42 o 28.52000 0.5756000 28.63000 0.8292000 28.42000 0.7986000 0.2175000      1.151000  
1 1 1 12 10 43 o 30.22000 0.5746000 30.64000 0.8277000 29.81000 0.7971000 0.8349000      1.149000  
1 1 1 12 10 44 o 21.97000 0.6925000 21.51000 1.025000  22.43000 0.9317000 -0.9201000     1.385000  
1 1 1 12 10 45 o 14.97000 0.9537000 14.91000 1.404000  15.03000 1.292000  -0.1171000     1.907000  
1 1 1 12 10 46 f 8.784000 1.523000  10.80000 1.954000  6.768000 2.336000  4.032000       3.045000  
1 1 1 12 10 47 o 41.72000 0.5606000 42.35000 0.8051000 41.09000 0.7803000 1.255000       1.121000  
1 1 1 12 10 48 o 30.16000 0.7488000 30.29000 1.241000  30.04000 0.8377000 0.2478000      1.498000  
1 1 1 12 10 49 o 19.48000 1.084000  18.12000 1.804000  20.83000 1.204000  -2.708000      2.169000  
1 1 1 12 10 50 o 24.32000 0.8785000 23.62000 1.456000  25.02000 0.9838000 -1.394000      1.757000  
1 1 1 12 10 51 o 8.654000 2.305000  11.20000 3.860000  6.103000 2.522000  5.101000       4.611000  
1 1 1 12 10 52 f 11.40000 3.973000  11.40000 3.973000  ?        ?         ?              ?         
1 1 1 12 10 53 f 7.140000 2.971000  ?        ?         7.140000 2.971000  ?              ?         
1 1 1 12 10 54 o 8.301000 3.251000  ?        ?         8.301000 3.251000  ?              ?         
1 1 1 12 10 55 o 24.06000 1.897000  ?        ?         24.06000 1.897000  ?              ?         
1 1 1 12 10 56 o 7.824000 3.248000  ?        ?         7.824000 3.248000  ?              ?         
1 1 1 12 10 57 o 14.62000 3.360000  ?        ?         14.62000 3.360000  ?              ?         
1 1 1 12 11 0  o 183.8000 2.169000  183.8000 2.169000  183.8000 2.169000  0.000000       0.000000  
1 1 1 12 11 1  o 91.50000 1.308000  91.50000 1.308000  ?        ?         ?              ?         
1 1 1 12 11 2  o 134.5000 1.226000  134.0000 1.599000  134.9000 1.858000  -0.9168000     2.452000  
1 1 1 12 11 3  o 44.02000 1.059000  ?        ?         44.02000 1.059000  ?              ?         
1 1 1 12 11 4  o 206.6000 1.861000  206.7000 2.815000  206.6000 2.434000  0.1285000      3.722000  
1 1 1 12 11 5  o 114.9000 1.253000  120.8000 1.676000  109.0000 1.864000  11.84000       2.506000  
1 1 1 12 11 6  o 141.3000 1.189000  141.3000 1.682000  141.3000 1.681000  -0.8717000E-01 2.378000  
1 1 1 12 11 7  o 35.85000 1.068000  35.85000 1.068000  ?        ?         ?              ?         
1 1 1 12 11 8  o 31.20000 0.6423000 31.69000 0.9033000 30.71000 0.9134000 0.9816000      1.285000  
1 1 1 12 11 9  o 79.20000 0.7100000 79.47000 1.007000  78.92000 1.001000  0.5487000      1.420000  
1 1 1 12 11 10 o 65.19000 0.6239000 64.88000 0.8811000 65.49000 0.8834000 -0.6141000     1.248000  
1 1 1 12 11 11 o 47.79000 0.6814000 48.74000 1.106000  46.83000 0.7963000 1.903000       1.363000  
1 1 1 12 11 12 o 70.98000 0.8720000 72.61000 1.377000  69.34000 1.071000  3.272000       1.744000  
1 1 1 12 11 13 o 86.19000 0.8858000 87.36000 1.267000  85.01000 1.238000  2.342000       1.772000  
1 1 1 12 11 14 o 52.42000 0.6059000 53.46000 0.8036000 51.39000 0.9072000 2.074000       1.212000  
1 1 1 12 11 15 o 55.27000 0.6563000 53.69000 0.9202000 56.85000 0.9360000 -3.153000      1.313000  
1 1 1 12 11 16 o 52.54000 0.8740000 52.32000 0.7835000 52.76000 1.562000  -0.4397000     1.748000  
1 1 1 12 11 17 o 16.98000 1.060000  17.69000 1.205000  16.28000 1.745000  1.409000       2.121000  
1 1 1 12 11 18 o 81.62000 0.7512000 80.58000 0.9065000 82.66000 1.198000  -2.085000      1.502000  
1 1 1 12 11 19 o 96.76000 0.8642000 97.14000 1.063000  96.38000 1.363000  0.7593000      1.728000  
1 1 1 12 11 20 o 50.43000 0.5589000 49.04000 0.6814000 51.81000 0.8861000 -2.772000      1.118000  
1 1 1 12 11 21 o 87.13000 0.7911000 86.95000 0.9654000 87.31000 1.254000  -0.3660000     1.582000  
1 1 1 12 11 22 f 21.28000 0.7102000 22.06000 0.8658000 20.50000 1.126000  1.565000       1.420000  
1 1 1 12 11 23 o 75.07000 0.7106000 73.86000 0.8573000 76.27000 1.133000  -2.411000      1.421000  
1 1 1 12 11 24 o 46.41000 0.6505000 52.72000 0.9302000 40.10000 0.9095000 12.62000       1.301000  
1 1 1 12 11 25 o 53.17000 0.6248000 52.96000 0.8268000 53.38000 0.9369000 -0.4265000     1.250000  
1 1 1 12 11 26 o 21.62000 0.6746000 20.05000 0.8993000 23.19000 1.006000  -3.137000      1.349000  
1 1 1 12 11 27 o 12.53000 1.016000  12.62000 1.275000  12.44000 1.584000  0.1838000      2.033000  
1 1 1 12 11 28 o 12.84000 0.9036000 12.31000 1.399000  13.37000 1.144000  -1.058000      1.807000  
1 1 1 12 11 29 o 48.84000 0.5149000 49.10000 0.7406000 48.58000 0.7155000 0.5212000      1.030000  
1 1 1 12 11 30 o 25.23000 0.5392000 24.95000 0.8006000 25.50000 0.7224000 -0.5497000     1.078000  
1 1 1 12 11 31 o 30.76000 0.5095000 30.45000 0.7374000 31.06000 0.7033000 -0.6144000     1.019000  
1 1 1 12 11 32 o 104.8000 0.9760000 104.9000 1.277000  104.6000 1.476000  0.2917000      1.952000  
1 1 1 12 11 33 o 47.80000 0.5711000 47.98000 0.7500000 47.62000 0.8615000 0.3679000      1.142000  
1 1 1 12 11 34 o 14.17000 1.208000  12.46000 2.136000  15.89000 1.127000  -3.431000      2.415000  
1 1 1 12 11 35 f 25.19000 0.7103000 25.27000 1.159000  25.12000 0.8216000 0.1530000      1.421000  
1 1 1 12 11 36 o 31.73000 0.6558000 31.93000 1.068000  31.53000 0.7611000 0.3911000      1.312000  
1 1 1 12 11 37 o 38.61000 0.6519000 39.58000 1.038000  37.64000 0.7894000 1.947000       1.304000  
1 1 1 12 11 38 o 10.98000 1.323000  10.59000 1.887000  11.37000 1.856000  -0.7769000     2.646000  
1 1 1 12 11 39 o 53.68000 0.6098000 55.16000 0.8117000 52.20000 0.9104000 2.956000       1.220000  
1 1 1 12 11 40 o 4.998000 1.482000  5.232000 2.173000  4.764000 2.015000  0.4675000      2.963000  
1 1 1 12 11 41 o 13.65000 0.9763000 13.06000 1.480000  14.23000 1.273000  -1.170000      1.953000  
1 1 1 12 11 42 o 7.051000 1.582000  5.814000 2.290000  8.288000 2.183000  -2.474000      3.164000  
1 1 1 12 11 43 o 22.78000 0.6642000 23.08000 0.9589000 22.49000 0.9193000 0.5898000      1.328000  
1 1 1 12 11 44 o 25.03000 0.6216000 25.35000 0.9068000 24.72000 0.8504000 0.6230000      1.243000  
1 1 1 12 11 45 o 48.20000 0.5551000 48.19000 0.7941000 48.22000 0.7757000 -0.3040000E-01 1.110000  
1 1 1 12 11 46 o 28.02000 0.6108000 28.13000 0.8896000 27.92000 0.8372000 0.2105000      1.222000  
1 1 1 12 11 47 o 6.559000 1.665000  6.092000 2.360000  7.026000 2.350000  -0.9343000     3.331000  
1 1 1 12 11 48 o 23.21000 0.8708000 23.85000 1.424000  22.58000 1.002000  1.276000       1.742000  
1 1 1 12 11 49 o 25.75000 1.243000  26.12000 2.300000  25.38000 0.9457000 0.7334000      2.487000  
1 1 1 12 11 50 o 6.916000 2.067000  6.807000 3.219000  7.024000 2.593000  -0.2165000     4.133000  
1 1 1 12 11 51 o 9.103000 2.445000  8.923000 3.801000  9.283000 3.077000  -0.3600000     4.890000  
1 1 1 12 11 52 o 33.50000 1.513000  ?        ?         33.50000 1.513000  ?              ?         
1 1 1 12 11 54 o 16.11000 2.609000  ?        ?         16.11000 2.609000  ?              ?         
1 1 1 12 11 55 o 10.73000 3.360000  ?        ?         10.73000 3.360000  ?              ?         
1 1 1 12 11 56 o 9.196000 3.447000  ?        ?         9.196000 3.447000  ?              ?         
1 1 1 12 12 0  o 289.2000 3.398000  289.2000 3.398000  289.2000 3.398000  0.000000       0.000000  
1 1 1 12 12 1  o 156.1000 1.687000  153.2000 2.576000  158.9000 2.180000  -5.697000      3.375000  
1 1 1 12 12 2  o 46.52000 0.7047000 51.81000 0.9173000 41.24000 1.070000  10.57000       1.409000  
1 1 1 12 12 3  o 124.6000 1.142000  124.4000 1.723000  124.8000 1.500000  -0.4110000     2.284000  
1 1 1 12 12 4  o 190.0000 1.586000  190.0000 2.242000  190.1000 2.243000  -0.8672000E-01 3.172000  
1 1 1 12 12 5  o 113.5000 1.176000  117.4000 1.419000  109.6000 1.875000  7.779000       2.352000  
1 1 1 12 12 6  o 125.0000 1.060000  125.1000 1.500000  125.0000 1.497000  0.7285000E-01  2.119000  
1 1 1 12 12 7  o 44.20000 0.7398000 39.64000 0.9466000 48.76000 1.137000  -9.114000      1.480000  
1 1 1 12 12 8  o 63.53000 0.6759000 61.49000 1.011000  65.58000 0.8974000 -4.090000      1.352000  
1 1 1 12 12 9  o 58.28000 0.7737000 56.49000 1.188000  60.07000 0.9918000 -3.578000      1.547000  
1 1 1 12 12 10 o 56.13000 0.7342000 54.96000 1.205000  57.30000 0.8395000 -2.345000      1.468000  
1 1 1 12 12 11 o 57.01000 0.7716000 57.48000 1.213000  56.55000 0.9543000 0.9220000      1.543000  
1 1 1 12 12 12 o 43.55000 0.6884000 41.76000 1.056000  45.34000 0.8840000 -3.583000      1.377000  
1 1 1 12 12 13 o 86.25000 0.7874000 85.45000 0.9518000 87.05000 1.255000  -1.597000      1.575000  
1 1 1 12 12 14 o 76.66000 0.8549000 76.72000 0.9841000 76.61000 1.398000  0.1128000      1.710000  
1 1 1 12 12 15 o 49.93000 0.6630000 50.47000 0.7761000 49.38000 1.075000  1.090000       1.326000  
1 1 1 12 12 16 o 89.12000 0.9204000 89.74000 0.9955000 88.51000 1.548000  1.232000       1.841000  
1 1 1 12 12 17 o 56.90000 0.6179000 56.66000 0.8173000 57.14000 0.9269000 -0.4819000     1.236000  
1 1 1 12 12 18 o 121.2000 1.063000  121.1000 1.300000  121.4000 1.683000  -0.3824000     2.127000  
1 1 1 12 12 19 o 56.25000 0.5844000 55.68000 0.7143000 56.82000 0.9251000 -1.138000      1.169000  
1 1 1 12 12 20 o 86.18000 0.8223000 87.04000 1.091000  85.32000 1.231000  1.722000       1.645000  
1 1 1 12 12 21 o 113.6000 1.003000  113.8000 1.229000  113.4000 1.585000  0.3632000      2.006000  
1 1 1 12 12 22 f 62.97000 0.6311000 63.08000 0.7798000 62.86000 0.9925000 0.2144000      1.262000  
1 1 1 12 12 23 o 55.89000 0.6024000 57.05000 0.7482000 54.73000 0.9443000 2.315000       1.205000  
1 1 1 12 12 24 o 176.9000 1.537000  176.1000 1.867000  177.6000 2.441000  -1.586000      3.073000  
1 1 1 12 12 25 o 47.22000 0.5454000 46.78000 0.6703000 47.66000 0.8604000 -0.8832000     1.091000  
1 1 1 12 12 26 f 64.72000 0.6310000 63.55000 0.7609000 65.89000 1.007000  -2.339000      1.262000  
1 1 1 12 12 27 o 68.80000 0.6542000 68.38000 0.7954000 69.23000 1.039000  -0.8501000     1.308000  
1 1 1 12 12 28 o 44.50000 0.4991000 44.84000 0.7178000 44.16000 0.6936000 0.6805000      0.9982000 
1 1 1 12 12 29 o 58.27000 0.5642000 57.48000 0.7972000 59.06000 0.7986000 -1.577000      1.128000  
1 1 1 12 12 30 o 30.48000 0.5023000 30.06000 0.7422000 30.90000 0.6769000 -0.8413000     1.005000  
1 1 1 12 12 31 o 32.31000 0.5005000 32.54000 0.7319000 32.08000 0.6828000 0.4579000      1.001000  
1 1 1 12 12 32 o 50.23000 0.5796000 49.69000 0.7574000 50.78000 0.8777000 -1.083000      1.159000  
1 1 1 12 12 33 o 41.56000 0.7590000 43.09000 1.045000  40.03000 1.101000  3.061000       1.518000  
1 1 1 12 12 34 o 18.11000 0.9676000 17.16000 1.556000  19.05000 1.150000  -1.886000      1.935000  
1 1 1 12 12 35 f 33.49000 0.5996000 33.08000 0.9326000 33.89000 0.7540000 -0.8104000     1.199000  
1 1 1 12 12 36 o 77.55000 0.8949000 77.06000 1.158000  78.05000 1.364000  -0.9865000     1.790000  
1 1 1 12 12 37 o 37.60000 0.5612000 37.94000 0.8245000 37.26000 0.7616000 0.6747000      1.122000  
1 1 1 12 12 38 f 16.15000 0.8379000 15.68000 1.324000  16.63000 1.028000  -0.9486000     1.676000  
1 1 1 12 12 39 f 18.89000 0.7830000 17.89000 1.112000  19.88000 1.102000  -1.987000      1.566000  
1 1 1 12 12 40 o 23.83000 0.6611000 23.94000 0.8960000 23.71000 0.9723000 0.2340000      1.322000  
1 1 1 12 12 41 o 24.14000 0.6849000 24.54000 0.9107000 23.75000 1.023000  0.7896000      1.370000  
1 1 1 12 12 42 o 22.32000 0.6736000 22.45000 0.9753000 22.18000 0.9293000 0.2723000      1.347000  
1 1 1 12 12 43 o 16.30000 0.8600000 15.88000 1.292000  16.72000 1.136000  -0.8441000     1.720000  
1 1 1 12 12 44 o 24.68000 0.6429000 25.22000 0.9268000 24.14000 0.8911000 1.076000       1.286000  
1 1 1 12 12 45 o 6.651000 1.661000  6.552000 2.392000  6.750000 2.305000  -0.1976000     3.321000  
1 1 1 12 12 46 o 14.76000 0.9926000 15.90000 1.360000  13.62000 1.446000  2.274000       1.985000  
1 1 1 12 12 47 o 26.93000 0.7738000 25.98000 1.286000  27.88000 0.8613000 -1.908000      1.548000  
1 1 1 12 12 48 o 20.03000 0.9903000 19.75000 1.666000  20.31000 1.072000  -0.5657000     1.981000  
1 1 1 12 12 49 o 9.848000 2.588000  12.47000 4.254000  7.231000 2.948000  5.235000       5.176000  
1 1 1 12 12 50 o 39.45000 1.410000  ?        ?         39.45000 1.410000  ?              ?         
1 1 1 12 12 51 o 22.75000 1.832000  ?        ?         22.75000 1.832000  ?              ?         
1 1 1 12 12 52 o 33.90000 1.565000  ?        ?         33.90000 1.565000  ?              ?         
1 1 1 12 12 53 o 6.878000 3.033000  ?        ?         6.878000 3.033000  ?              ?         
1 1 1 12 13 0  o 133.1000 1.593000  133.1000 1.593000  133.1000 1.593000  0.000000       0.000000  
1 1 1 12 13 1  o 79.51000 1.020000  80.15000 1.448000  78.86000 1.436000  1.288000       2.039000  
1 1 1 12 13 2  o 129.9000 1.191000  129.8000 1.559000  130.0000 1.801000  -0.1917000     2.382000  
1 1 1 12 13 3  o 122.9000 1.135000  124.2000 1.731000  121.7000 1.467000  2.505000       2.269000  
1 1 1 12 13 4  o 119.3000 1.247000  118.6000 2.032000  119.9000 1.448000  -1.289000      2.495000  
1 1 1 12 13 5  o 115.8000 0.9906000 114.9000 1.391000  116.7000 1.411000  -1.751000      1.981000  
1 1 1 12 13 6  o 67.90000 0.7511000 69.13000 1.080000  66.66000 1.044000  2.470000       1.502000  
1 1 1 12 13 7  o 141.4000 1.194000  142.3000 1.699000  140.5000 1.677000  1.786000       2.387000  
1 1 1 12 13 8  f 99.23000 1.054000  98.36000 1.714000  100.1000 1.226000  -1.733000      2.108000  
1 1 1 12 13 9  o 70.41000 1.062000  68.52000 1.903000  72.30000 0.9424000 -3.780000      2.123000  
1 1 1 12 13 10 o 185.1000 2.545000  185.8000 4.424000  184.4000 2.519000  1.392000       5.091000  
1 1 1 12 13 11 o 70.49000 0.8018000 70.44000 0.9264000 70.55000 1.309000  -0.1108000     1.604000  
1 1 1 12 13 12 o 85.55000 0.7829000 85.11000 0.9503000 85.98000 1.244000  -0.8707000     1.566000  
1 1 1 12 13 13 o 27.78000 0.7304000 28.31000 0.8508000 27.24000 1.188000  1.071000       1.461000  
1 1 1 12 13 14 o 67.60000 0.7715000 67.59000 0.8971000 67.61000 1.255000  -0.1237000E-01 1.543000  
1 1 1 12 13 15 o 44.23000 0.6113000 43.88000 0.6636000 44.57000 1.027000  -0.6899000     1.223000  
1 1 1 12 13 16 o 30.32000 0.5678000 29.34000 0.7120000 31.30000 0.8848000 -1.962000      1.136000  
1 1 1 12 13 17 o 108.4000 0.9563000 109.7000 1.189000  107.1000 1.498000  2.661000       1.913000  
1 1 1 12 13 18 o 65.68000 0.6386000 65.26000 0.7800000 66.10000 1.011000  -0.8455000     1.277000  
1 1 1 12 13 19 o 43.26000 0.5393000 43.09000 0.6714000 43.42000 0.8441000 -0.3367000     1.079000  
1 1 1 12 13 20 o 12.10000 1.211000  11.05000 1.726000  13.14000 1.699000  -2.089000      2.422000  
1 1 1 12 13 21 o 122.6000 1.078000  123.4000 1.329000  121.8000 1.696000  1.636000       2.155000  
1 1 1 12 13 22 o 29.00000 0.6389000 29.37000 0.7947000 28.64000 1.001000  0.7268000      1.278000  
1 1 1 12 13 23 o 37.19000 0.5384000 38.41000 0.6667000 35.97000 0.8456000 2.440000       1.077000  
1 1 1 12 13 24 o 38.66000 0.5267000 39.59000 0.6561000 37.74000 0.8241000 1.850000       1.053000  
1 1 1 12 13 25 o 25.51000 0.5607000 25.80000 0.7021000 25.23000 0.8744000 0.5678000      1.121000  
1 1 1 12 13 26 o 22.24000 0.5944000 22.59000 0.7503000 21.89000 0.9221000 0.7051000      1.189000  
1 1 1 12 13 27 o 27.23000 0.5348000 27.39000 0.6776000 27.07000 0.8275000 0.3228000      1.070000  
1 1 1 12 13 28 o 45.84000 0.5029000 45.17000 0.7227000 46.52000 0.6996000 -1.351000      1.006000  
1 1 1 12 13 29 o 8.762000 1.319000  7.895000 2.111000  9.628000 1.582000  -1.732000      2.638000  
1 1 1 12 13 30 o 12.97000 0.8824000 14.10000 1.255000  11.83000 1.241000  2.271000       1.765000  
1 1 1 12 13 31 o 30.93000 0.5007000 30.77000 0.7468000 31.09000 0.6672000 -0.3234000     1.001000  
1 1 1 12 13 32 o 71.51000 0.8073000 71.56000 1.329000  71.46000 0.9167000 0.9808000E-01  1.615000  
1 1 1 12 13 33 o 42.61000 0.6733000 42.55000 1.057000  42.67000 0.8342000 -0.1241000     1.347000  
1 1 1 12 13 34 o 51.01000 0.7429000 52.29000 0.9392000 49.74000 1.151000  2.554000       1.486000  
1 1 1 12 13 35 o 16.10000 1.135000  14.43000 1.684000  17.77000 1.523000  -3.338000      2.270000  
1 1 1 12 13 36 f 24.16000 0.5860000 23.54000 0.8891000 24.79000 0.7635000 -1.245000      1.172000  
1 1 1 12 13 37 o 21.90000 0.6401000 21.96000 0.9359000 21.83000 0.8735000 0.1261000      1.280000  
1 1 1 12 13 38 o 17.82000 0.7990000 17.55000 1.208000  18.08000 1.046000  -0.5297000     1.598000  
1 1 1 12 13 39 o 33.49000 0.5505000 33.70000 0.8332000 33.29000 0.7197000 0.4025000      1.101000  
1 1 1 12 13 40 o 48.11000 0.6268000 47.95000 0.8672000 48.26000 0.9052000 -0.3138000     1.254000  
1 1 1 12 13 41 o 29.22000 0.6293000 29.45000 0.8396000 29.00000 0.9376000 0.4409000      1.259000  
1 1 1 12 13 42 o 19.58000 0.8031000 18.82000 1.123000  20.34000 1.148000  -1.521000      1.606000  
1 1 1 12 13 43 o 9.501000 1.484000  8.148000 2.385000  10.85000 1.768000  -2.706000      2.969000  
1 1 1 12 13 44 o 9.869000 1.462000  9.902000 2.139000  9.836000 1.995000  0.6589000E-01  2.925000  
1 1 1 12 13 45 o 32.30000 0.5751000 31.51000 0.8309000 33.08000 0.7953000 -1.574000      1.150000  
1 1 1 12 13 46 o 20.20000 0.9491000 19.93000 1.583000  20.47000 1.048000  -0.5401000     1.898000  
1 1 1 12 13 47 o 12.63000 1.622000  11.36000 2.711000  13.91000 1.783000  -2.551000      3.245000  
1 1 1 12 13 48 o 18.48000 2.136000  15.51000 3.899000  21.45000 1.746000  -5.938000      4.272000  
1 1 1 12 13 49 o 41.15000 1.430000  ?        ?         41.15000 1.430000  ?              ?         
1 1 1 12 13 50 o 16.52000 2.321000  ?        ?         16.52000 2.321000  ?              ?         
1 1 1 12 13 51 f 7.432000 3.123000  ?        ?         7.432000 3.123000  ?              ?         
1 1 1 12 13 52 o 31.39000 1.581000  ?        ?         31.39000 1.581000  ?              ?         
1 1 1 12 13 53 o 14.38000 2.885000  ?        ?         14.38000 2.885000  ?              ?         
1 1 1 12 14 0  o 212.5000 2.505000  212.5000 2.505000  212.5000 2.505000  0.000000       0.000000  
1 1 1 12 14 1  o 113.3000 1.121000  113.2000 1.584000  113.5000 1.587000  -0.2627000     2.242000  
1 1 1 12 14 2  o 152.1000 1.278000  152.2000 1.809000  152.1000 1.807000  0.7669000E-01  2.557000  
1 1 1 12 14 3  o 47.05000 1.128000  47.05000 1.128000  ?        ?         ?              ?         
1 1 1 12 14 4  o 109.1000 0.9366000 109.4000 1.327000  108.8000 1.323000  0.6193000      1.873000  
1 1 1 12 14 5  o 95.80000 0.9647000 94.99000 1.357000  96.60000 1.371000  -1.607000      1.929000  
1 1 1 12 14 6  o 74.04000 0.7863000 74.43000 1.120000  73.66000 1.104000  0.7727000      1.573000  
1 1 1 12 14 7  o 43.49000 0.9020000 42.85000 1.633000  44.12000 0.7668000 -1.268000      1.804000  
1 1 1 12 14 8  o 60.37000 0.7366000 59.84000 1.202000  60.89000 0.8518000 -1.055000      1.473000  
1 1 1 12 14 9  o 65.33000 0.8807000 65.64000 1.262000  65.01000 1.229000  0.6239000      1.761000  
1 1 1 12 14 10 o 21.87000 0.9512000 24.89000 1.157000  18.85000 1.510000  6.034000       1.902000  
1 1 1 12 14 11 o 52.61000 0.5701000 52.28000 0.7028000 52.95000 0.8979000 -0.6640000     1.140000  
1 1 1 12 14 12 o 26.03000 0.7524000 26.43000 0.8858000 25.63000 1.216000  0.8025000      1.505000  
1 1 1 12 14 13 o 90.74000 0.9666000 92.00000 1.137000  89.48000 1.563000  2.519000       1.933000  
1 1 1 12 14 14 o 93.55000 0.9542000 95.32000 1.047000  91.79000 1.596000  3.532000       1.908000  
1 1 1 12 14 15 o 86.57000 0.7872000 86.50000 0.9629000 86.65000 1.246000  -0.1510000     1.574000  
1 1 1 12 14 16 o 83.88000 0.7677000 83.46000 0.9358000 84.31000 1.217000  -0.8530000     1.535000  
1 1 1 12 14 17 o 21.21000 0.7082000 20.49000 0.9140000 21.92000 1.082000  -1.430000      1.416000  
1 1 1 12 14 18 o 13.08000 1.131000  11.66000 1.621000  14.50000 1.576000  -2.848000      2.261000  
1 1 1 12 14 19 o 120.2000 1.058000  121.0000 1.305000  119.5000 1.665000  1.525000       2.116000  
1 1 1 12 14 20 o 65.90000 0.7403000 67.93000 1.083000  63.87000 1.009000  4.069000       1.481000  
1 1 1 12 14 21 o 58.48000 0.6062000 58.20000 0.7456000 58.76000 0.9561000 -0.5583000     1.212000  
1 1 1 12 14 22 o 59.99000 0.6043000 58.91000 0.7348000 61.07000 0.9596000 -2.165000      1.209000  
1 1 1 12 14 23 o 5.997000 1.550000  5.940000 2.109000  6.053000 2.272000  -0.1134000     3.100000  
1 1 1 12 14 24 o 40.86000 0.5047000 40.67000 0.6293000 41.04000 0.7891000 -0.3743000     1.009000  
1 1 1 12 14 25 o 27.89000 0.5179000 28.34000 0.6599000 27.45000 0.7985000 0.8955000      1.036000  
1 1 1 12 14 26 o 44.58000 0.5423000 45.47000 0.7368000 43.70000 0.7961000 1.779000       1.085000  
1 1 1 12 14 27 o 7.638000 1.420000  8.493000 1.821000  6.783000 2.179000  1.710000       2.840000  
1 1 1 12 14 28 o 12.71000 0.9135000 12.09000 1.432000  13.33000 1.135000  -1.242000      1.827000  
1 1 1 12 14 29 o 23.45000 0.5524000 23.59000 0.8316000 23.31000 0.7273000 0.2731000      1.105000  
1 1 1 12 14 30 o 31.73000 0.5558000 32.55000 0.9007000 30.92000 0.6514000 1.633000       1.112000  
1 1 1 12 14 31 o 41.28000 0.6233000 41.16000 1.045000  41.41000 0.6789000 -0.2575000     1.247000  
1 1 1 12 14 32 o 35.14000 0.5660000 34.52000 0.9078000 35.77000 0.6762000 -1.248000      1.132000  
1 1 1 12 14 33 o 46.50000 0.5807000 46.22000 0.9077000 46.77000 0.7246000 -0.5470000     1.161000  
1 1 1 12 14 34 o 72.80000 0.7748000 73.82000 1.126000  71.78000 1.065000  2.046000       1.550000  
1 1 1 12 14 35 o 13.09000 1.101000  12.47000 1.571000  13.72000 1.542000  -1.244000      2.201000  
1 1 1 12 14 36 o 53.03000 0.6009000 53.10000 0.7950000 52.96000 0.9013000 0.1340000      1.202000  
1 1 1 12 14 37 o 25.47000 0.5803000 25.75000 0.8640000 25.19000 0.7748000 0.5540000      1.161000  
1 1 1 12 14 38 o 56.76000 0.6109000 56.96000 0.8302000 56.56000 0.8965000 0.3981000      1.222000  
1 1 1 12 14 39 o 52.01000 0.6193000 52.66000 0.8994000 51.37000 0.8516000 1.289000       1.239000  
1 1 1 12 14 40 f 21.17000 0.7553000 21.17000 1.127000  21.18000 1.006000  -0.1493000E-01 1.511000  
1 1 1 12 14 41 o 10.82000 1.461000  11.38000 1.984000  10.26000 2.145000  1.122000       2.922000  
1 1 1 12 14 42 o 7.976000 1.696000  7.752000 2.371000  8.200000 2.424000  -0.4482000     3.391000  
1 1 1 12 14 43 o 13.55000 1.143000  13.32000 1.593000  13.78000 1.640000  -0.4683000     2.287000  
1 1 1 12 14 44 o 12.42000 1.161000  12.24000 1.720000  12.60000 1.559000  -0.3651000     2.322000  
1 1 1 12 14 45 o 15.02000 1.245000  15.66000 2.053000  14.38000 1.409000  1.279000       2.490000  
1 1 1 12 14 46 o 20.25000 1.060000  20.20000 1.631000  20.29000 1.354000  -0.9184000E-01 2.120000  
1 1 1 12 14 47 o 42.20000 1.386000  ?        ?         42.20000 1.386000  ?              ?         
1 1 1 12 14 48 o 21.35000 1.824000  ?        ?         21.35000 1.824000  ?              ?         
1 1 1 12 14 49 f 6.400000 2.824000  ?        ?         6.400000 2.824000  ?              ?         
1 1 1 12 14 50 o 5.860000 2.711000  ?        ?         5.860000 2.711000  ?              ?         
1 1 1 12 14 51 o 25.13000 1.796000  ?        ?         25.13000 1.796000  ?              ?         
1 1 1 12 15 0  o 107.8000 1.309000  107.8000 1.309000  107.8000 1.309000  0.000000       0.000000  
1 1 1 12 15 1  o 68.67000 0.6435000 68.64000 0.9118000 68.70000 0.9083000 -0.6343000E-01 1.287000  
1 1 1 12 15 2  o 91.80000 0.8033000 92.03000 1.138000  91.57000 1.134000  0.4671000      1.607000  
1 1 1 12 15 3  o 98.70000 0.8546000 98.81000 1.211000  98.59000 1.207000  0.2223000      1.709000  
1 1 1 12 15 4  o 96.80000 0.9100000 97.49000 1.385000  96.12000 1.181000  1.374000       1.820000  
1 1 1 12 15 5  o 123.8000 1.137000  124.8000 1.731000  122.8000 1.474000  1.985000       2.273000  
1 1 1 12 15 6  o 150.5000 1.461000  152.2000 2.089000  148.9000 2.045000  3.382000       2.923000  
1 1 1 12 15 7  o 122.7000 1.348000  123.2000 2.096000  122.2000 1.695000  1.004000       2.695000  
1 1 1 12 15 8  o 102.2000 1.018000  102.7000 1.444000  101.8000 1.434000  0.8673000      2.036000  
1 1 1 12 15 9  o 126.1000 1.154000  125.8000 1.506000  126.5000 1.750000  -0.6887000     2.309000  
1 1 1 12 15 10 o 79.58000 0.8255000 79.76000 1.174000  79.40000 1.161000  0.3630000      1.651000  
1 1 1 12 15 11 o 36.38000 0.9260000 36.38000 0.9260000 ?        ?         ?              ?         
1 1 1 12 15 12 o 74.79000 0.8274000 74.77000 0.9641000 74.81000 1.345000  -0.4389000E-01 1.655000  
1 1 1 12 15 13 o 85.94000 0.8919000 86.57000 0.9642000 85.31000 1.501000  1.258000       1.784000  
1 1 1 12 15 14 o 112.1000 0.9889000 112.0000 1.209000  112.1000 1.565000  -0.1046000     1.978000  
1 1 1 12 15 15 f 110.8000 0.9786000 111.6000 1.208000  109.9000 1.540000  1.644000       1.957000  
1 1 1 12 15 16 o 37.88000 0.5907000 38.09000 0.7957000 37.68000 0.8733000 0.4147000      1.181000  
1 1 1 12 15 17 o 71.63000 0.6920000 71.67000 0.8520000 71.60000 1.091000  0.7754000E-01  1.384000  
1 1 1 12 15 18 o 51.17000 0.6141000 52.39000 0.8204000 49.95000 0.9140000 2.437000       1.228000  
1 1 1 12 15 19 o 57.43000 0.6246000 57.52000 0.8155000 57.34000 0.9462000 0.1839000      1.249000  
1 1 1 12 15 20 o 29.20000 0.5750000 30.24000 0.7440000 28.17000 0.8769000 2.069000       1.150000  
1 1 1 12 15 21 o 42.65000 0.5204000 42.30000 0.6493000 43.00000 0.8135000 -0.7023000     1.041000  
1 1 1 12 15 22 o 17.11000 0.7412000 17.25000 0.9430000 16.97000 1.144000  0.2820000      1.482000  
1 1 1 12 15 23 o 14.70000 0.8200000 13.33000 1.171000  16.08000 1.148000  -2.745000      1.640000  
1 1 1 12 15 24 o 36.39000 0.4989000 36.14000 0.6289000 36.65000 0.7747000 -0.5080000     0.9978000 
1 1 1 12 15 25 o 65.01000 0.6256000 64.23000 0.7613000 65.79000 0.9929000 -1.554000      1.251000  
1 1 1 12 15 26 o 8.841000 1.325000  9.683000 1.628000  8.000000 2.092000  1.684000       2.651000  
1 1 1 12 15 27 f 45.04000 0.5174000 43.47000 0.6372000 46.60000 0.8153000 -3.127000      1.035000  
1 1 1 12 15 28 o 70.24000 0.6951000 70.19000 0.9143000 70.29000 1.047000  -0.9876000E-01 1.390000  
1 1 1 12 15 29 f 3.983000 1.284000  4.106000 1.884000  3.859000 1.745000  0.2475000      2.568000  
1 1 1 12 15 30 o 52.00000 0.6666000 52.16000 1.112000  51.83000 0.7355000 0.3306000      1.333000  
1 1 1 12 15 31 o 28.89000 0.5902000 28.22000 0.9684000 29.57000 0.6748000 -1.356000      1.180000  
1 1 1 12 15 32 o 47.09000 0.6072000 46.77000 0.9085000 47.41000 0.8059000 -0.6410000     1.214000  
1 1 1 12 15 33 o 64.59000 0.7124000 64.14000 1.036000  65.05000 0.9785000 -0.9026000     1.425000  
1 1 1 12 15 34 o 30.65000 0.5316000 30.41000 0.7982000 30.90000 0.7023000 -0.4890000     1.063000  
1 1 1 12 15 35 o 22.32000 0.6688000 21.10000 0.9677000 23.54000 0.9234000 -2.438000      1.338000  
1 1 1 12 15 36 o 12.02000 1.196000  11.83000 1.627000  12.22000 1.754000  -0.3824000     2.392000  
1 1 1 12 15 37 f 28.16000 0.6125000 27.67000 0.8284000 28.66000 0.9025000 -0.9926000     1.225000  
1 1 1 12 15 38 o 27.94000 0.5794000 27.70000 0.8591000 28.18000 0.7777000 -0.4842000     1.159000  
1 1 1 12 15 39 o 20.48000 0.7267000 20.35000 1.100000  20.60000 0.9498000 -0.2548000     1.453000  
1 1 1 12 15 40 o 22.90000 0.6989000 21.99000 1.071000  23.80000 0.8987000 -1.812000      1.398000  
1 1 1 12 15 41 o 8.109000 1.612000  6.646000 2.460000  9.573000 2.084000  -2.927000      3.224000  
1 1 1 12 15 42 o 24.87000 0.6679000 24.60000 1.021000  25.14000 0.8612000 -0.5365000     1.336000  
1 1 1 12 15 43 o 36.24000 0.6148000 36.93000 0.8138000 35.54000 0.9217000 1.394000       1.230000  
1 1 1 12 15 44 o 11.58000 1.737000  10.67000 2.809000  12.50000 2.044000  -1.833000      3.474000  
1 1 1 12 15 45 o 23.05000 1.047000  24.40000 1.641000  21.71000 1.301000  2.691000       2.094000  
1 1 1 12 15 46 o 12.12000 2.705000  ?        ?         12.12000 2.705000  ?              ?         
1 1 1 12 15 47 o 9.115000 3.047000  ?        ?         9.115000 3.047000  ?              ?         
1 1 1 12 15 48 o 20.34000 1.894000  ?        ?         20.34000 1.894000  ?              ?         
1 1 1 12 15 49 o 22.45000 1.684000  ?        ?         22.45000 1.684000  ?              ?         
1 1 1 12 15 50 o 14.39000 2.565000  ?        ?         14.39000 2.565000  ?              ?         
1 1 1 12 16 0  o 47.56000 0.7706000 47.56000 0.7706000 47.56000 0.7706000 0.000000       0.000000  
1 1 1 12 16 1  o 77.03000 0.7539000 77.62000 1.146000  76.45000 0.9798000 1.167000       1.508000  
1 1 1 12 16 2  o 132.7000 1.211000  133.4000 1.840000  132.0000 1.576000  1.395000       2.423000  
1 1 1 12 16 3  o 123.2000 1.128000  124.9000 1.501000  121.5000 1.685000  3.431000       2.256000  
1 1 1 12 16 4  o 113.6000 1.048000  114.3000 1.383000  112.9000 1.576000  1.406000       2.097000  
1 1 1 12 16 5  o 41.50000 0.7937000 37.91000 1.151000  45.09000 1.093000  -7.173000      1.587000  
1 1 1 12 16 6  o 91.24000 1.029000  92.26000 1.602000  90.22000 1.293000  2.046000       2.059000  
1 1 1 12 16 7  f 158.7000 1.538000  160.9000 2.203000  156.5000 2.145000  4.359000       3.075000  
1 1 1 12 16 8  o 12.96000 1.807000  12.96000 1.807000  ?        ?         ?              ?         
1 1 1 12 16 9  o 22.13000 0.7384000 20.83000 1.047000  23.43000 1.041000  -2.590000      1.477000  
1 1 1 12 16 10 o 14.34000 1.243000  15.42000 1.336000  13.26000 2.097000  2.164000       2.487000  
1 1 1 12 16 11 o 80.54000 0.8772000 81.33000 1.028000  79.75000 1.422000  1.580000       1.754000  
1 1 1 12 16 12 o 31.90000 0.6082000 31.57000 0.8207000 32.22000 0.8979000 -0.6502000     1.216000  
1 1 1 12 16 13 o 82.18000 0.7941000 82.54000 1.046000  81.81000 1.195000  0.7269000      1.588000  
1 1 1 12 16 14 o 18.66000 0.8567000 18.28000 1.093000  19.04000 1.320000  -0.7620000     1.713000  
1 1 1 12 16 15 f 39.02000 0.5822000 39.16000 0.7210000 38.89000 0.9142000 0.2641000      1.164000  
1 1 1 12 16 16 o 102.6000 0.9195000 102.2000 1.121000  102.9000 1.458000  -0.7550000     1.839000  
1 1 1 12 16 17 o 35.85000 0.5829000 37.23000 0.7444000 34.47000 0.8972000 2.758000       1.166000  
1 1 1 12 16 18 o 111.1000 0.9817000 112.0000 1.212000  110.2000 1.544000  1.753000       1.963000  
1 1 1 12 16 19 f 35.38000 0.5697000 37.09000 0.7887000 33.66000 0.8222000 3.428000       1.139000  
1 1 1 12 16 20 o 20.61000 0.6502000 21.01000 0.8202000 20.20000 1.009000  0.8089000      1.300000  
1 1 1 12 16 21 o 26.48000 0.5402000 26.39000 0.7035000 26.57000 0.8199000 -0.1772000     1.080000  
1 1 1 12 16 22 o 74.44000 0.6902000 74.68000 0.8527000 74.21000 1.086000  0.4761000      1.380000  
1 1 1 12 16 23 o 46.77000 0.5231000 47.30000 0.6591000 46.25000 0.8125000 1.050000       1.046000  
1 1 1 12 16 24 o 62.46000 0.6093000 62.56000 0.7560000 62.36000 0.9556000 0.1990000      1.219000  
1 1 1 12 16 25 o 77.28000 0.7135000 76.72000 0.8706000 77.83000 1.131000  -1.115000      1.427000  
1 1 1 12 16 26 o 28.68000 0.5208000 28.31000 0.6764000 29.05000 0.7921000 -0.7317000     1.042000  
1 1 1 12 16 27 o 10.15000 1.211000  11.26000 1.419000  9.044000 1.962000  2.218000       2.421000  
1 1 1 12 16 28 o 48.82000 0.5931000 49.51000 0.8497000 48.13000 0.8277000 1.383000       1.186000  
1 1 1 12 16 29 o 9.177000 1.551000  11.07000 2.414000  7.284000 1.949000  3.785000       3.103000  
1 1 1 12 16 30 o 20.56000 0.6241000 20.67000 0.9716000 20.44000 0.7835000 0.2322000      1.248000  
1 1 1 12 16 31 o 14.94000 0.9904000 14.60000 1.654000  15.28000 1.090000  -0.6829000     1.981000  
1 1 1 12 16 32 o 23.86000 0.6886000 24.07000 1.107000  23.65000 0.8195000 0.4205000      1.377000  
1 1 1 12 16 33 o 16.64000 0.7723000 15.98000 1.229000  17.29000 0.9355000 -1.304000      1.545000  
1 1 1 12 16 34 o 49.46000 0.5335000 49.42000 0.7775000 49.50000 0.7308000 -0.7582000E-01 1.067000  
1 1 1 12 16 35 f 13.43000 0.9502000 14.94000 1.341000  11.91000 1.346000  3.022000       1.900000  
1 1 1 12 16 36 o 17.79000 0.7490000 17.61000 1.143000  17.97000 0.9679000 -0.3618000     1.498000  
1 1 1 12 16 37 o 37.80000 0.5765000 37.86000 0.7695000 37.73000 0.8587000 0.1260000      1.153000  
1 1 1 12 16 38 o 9.977000 1.564000  8.890000 2.301000  11.06000 2.121000  -2.174000      3.129000  
1 1 1 12 16 39 o 10.34000 1.546000  10.62000 2.023000  10.06000 2.338000  0.5638000      3.091000  
1 1 1 12 16 40 o 4.501000 1.431000  4.838000 2.137000  4.164000 1.903000  0.6748000      2.862000  
1 1 1 12 16 41 o 18.04000 0.8466000 17.02000 1.288000  19.05000 1.099000  -2.025000      1.693000  
1 1 1 12 16 42 o 18.88000 0.9221000 18.65000 1.266000  19.11000 1.341000  -0.4654000     1.844000  
1 1 1 12 16 43 o 12.83000 1.717000  10.38000 3.031000  15.28000 1.616000  -4.902000      3.435000  
1 1 1 12 16 44 o 6.668000 2.060000  6.168000 2.735000  7.168000 3.082000  -1.000000      4.121000  
1 1 1 12 16 46 o 10.74000 2.943000  ?        ?         10.74000 2.943000  ?              ?         
1 1 1 12 17 0  o 66.66000 1.024000  66.66000 1.024000  66.66000 1.024000  0.000000       0.000000  
1 1 1 12 17 1  o 48.75000 0.8944000 48.75000 0.8944000 ?        ?         ?              ?         
1 1 1 12 17 2  o 121.9000 1.036000  121.7000 1.465000  122.0000 1.466000  -0.2752000     2.073000  
1 1 1 12 17 3  o 25.35000 1.402000  25.35000 1.402000  ?        ?         ?              ?         
1 1 1 12 17 4  o 56.38000 0.6621000 57.11000 0.9488000 55.64000 0.9238000 1.468000       1.324000  
1 1 1 12 17 5  o 68.55000 0.8215000 69.92000 1.279000  67.17000 1.031000  2.750000       1.643000  
1 1 1 12 17 6  o 104.2000 0.9696000 103.8000 1.265000  104.6000 1.470000  -0.8177000     1.939000  
1 1 1 12 17 7  o 44.12000 0.6630000 41.69000 0.7644000 46.54000 1.083000  -4.851000      1.326000  
1 1 1 12 17 8  o 65.02000 0.6695000 65.14000 0.8828000 64.90000 1.007000  0.2466000      1.339000  
1 1 1 12 17 9  o 44.20000 0.7738000 44.20000 0.7738000 ?        ?         ?              ?         
1 1 1 12 17 10 o 107.2000 1.082000  109.3000 1.187000  105.1000 1.810000  4.178000       2.165000  
1 1 1 12 17 11 o 100.3000 0.8978000 102.5000 1.126000  98.10000 1.399000  4.447000       1.796000  
1 1 1 12 17 12 o 90.40000 0.8232000 91.61000 1.022000  89.18000 1.291000  2.436000       1.646000  
1 1 1 12 17 13 f 90.28000 0.8235000 90.98000 1.016000  89.58000 1.296000  1.397000       1.647000  
1 1 1 12 17 14 o 71.90000 0.6924000 70.99000 0.8408000 72.82000 1.100000  -1.829000      1.385000  
1 1 1 12 17 15 o 31.15000 0.6001000 31.19000 0.8128000 31.11000 0.8830000 0.8361000E-01  1.200000  
1 1 1 12 17 16 o 50.23000 0.5807000 49.24000 0.7658000 51.22000 0.8731000 -1.979000      1.161000  
1 1 1 12 17 17 f 51.92000 0.5548000 52.09000 0.6870000 51.75000 0.8715000 0.3371000      1.110000  
1 1 1 12 17 18 o 87.53000 0.7917000 87.99000 0.9757000 87.08000 1.247000  0.9102000      1.583000  
1 1 1 12 17 19 o 42.58000 0.5149000 42.47000 0.6478000 42.69000 0.8005000 -0.2193000     1.030000  
1 1 1 12 17 20 o 79.56000 0.7300000 79.68000 0.8981000 79.44000 1.151000  0.2366000      1.460000  
1 1 1 12 17 21 o 47.12000 0.5244000 47.43000 0.6592000 46.81000 0.8157000 0.6162000      1.049000  
1 1 1 12 17 22 o 49.34000 0.5322000 50.00000 0.6742000 48.68000 0.8235000 1.326000       1.064000  
1 1 1 12 17 23 o 40.58000 0.5025000 40.69000 0.6371000 40.47000 0.7772000 0.2202000      1.005000  
1 1 1 12 17 24 o 9.699000 1.287000  10.89000 1.501000  8.505000 2.090000  2.387000       2.573000  
1 1 1 12 17 25 f 61.57000 0.6044000 61.72000 0.7522000 61.42000 0.9464000 0.2946000      1.209000  
1 1 1 12 17 26 o 5.663000 1.496000  5.281000 2.048000  6.045000 2.180000  -0.7640000     2.991000  
1 1 1 12 17 27 o 45.11000 0.5230000 44.65000 0.6624000 45.57000 0.8096000 -0.9144000     1.046000  
1 1 1 12 17 28 o 9.709000 1.609000  11.20000 2.451000  8.215000 2.084000  2.988000       3.218000  
1 1 1 12 17 29 o 20.14000 0.6402000 20.40000 0.9912000 19.87000 0.8103000 0.5304000      1.280000  
1 1 1 12 17 30 o 34.36000 0.5819000 34.63000 0.9143000 34.09000 0.7199000 0.5344000      1.164000  
1 1 1 12 17 31 o 9.083000 1.564000  8.623000 2.580000  9.542000 1.771000  -0.9198000     3.129000  
1 1 1 12 17 32 o 26.52000 0.5578000 26.36000 0.8597000 26.69000 0.7110000 -0.3359000     1.116000  
1 1 1 12 17 33 o 28.24000 0.5492000 27.47000 0.8387000 29.01000 0.7093000 -1.536000      1.098000  
1 1 1 12 17 34 o 19.01000 0.7125000 19.24000 1.089000  18.78000 0.9192000 0.4556000      1.425000  
1 1 1 12 17 35 o 35.46000 0.5196000 35.44000 0.7798000 35.47000 0.6869000 -0.3167000E-01 1.039000  
1 1 1 12 17 36 o 11.05000 1.427000  9.749000 2.496000  12.34000 1.385000  -2.594000      2.855000  
1 1 1 12 17 37 o 35.42000 0.5357000 35.41000 0.7931000 35.42000 0.7203000 -0.1759000E-01 1.071000  
1 1 1 12 17 38 o 32.11000 0.6049000 32.48000 0.8163000 31.74000 0.8930000 0.7410000      1.210000  
1 1 1 12 17 39 o 23.38000 0.7169000 22.96000 0.9762000 23.80000 1.050000  -0.8470000     1.434000  
1 1 1 12 17 40 o 15.86000 1.543000  16.54000 1.304000  15.17000 2.796000  1.372000       3.085000  
1 1 1 12 17 41 o 19.59000 0.8803000 20.02000 1.170000  19.16000 1.315000  0.8581000      1.761000  
1 1 1 12 17 42 o 50.34000 1.107000  49.56000 1.477000  51.12000 1.648000  -1.565000      2.213000  
1 1 1 12 17 43 o 20.19000 1.522000  19.50000 1.961000  20.87000 2.329000  -1.363000      3.044000  
1 1 1 12 18 0  o 73.00000 1.102000  73.00000 1.102000  73.00000 1.102000  0.000000       0.000000  
1 1 1 12 18 1  o 91.28000 0.8683000 90.28000 1.124000  92.27000 1.323000  -1.997000      1.737000  
1 1 1 12 18 2  o 39.43000 0.8039000 34.97000 1.160000  43.89000 1.113000  -8.916000      1.608000  
1 1 1 12 18 3  o 32.00000 0.6602000 31.70000 0.9471000 32.31000 0.9201000 -0.6120000     1.320000  
1 1 1 12 18 4  o 17.67000 1.204000  17.85000 1.681000  17.50000 1.724000  0.3501000      2.408000  
1 1 1 12 18 5  o 94.30000 0.8912000 95.46000 1.180000  93.14000 1.336000  2.322000       1.782000  
1 1 1 12 18 6  o 32.75000 0.8331000 27.03000 1.198000  38.48000 1.158000  -11.44000      1.666000  
1 1 1 12 18 7  o 41.94000 0.6472000 40.63000 0.9254000 43.26000 0.9051000 -2.628000      1.294000  
1 1 1 12 18 8  o 126.7000 1.387000  129.4000 1.802000  124.0000 2.111000  5.432000       2.775000  
1 1 1 12 18 9  o 44.68000 0.8088000 44.68000 0.8088000 ?        ?         ?              ?         
1 1 1 12 18 10 o 44.22000 0.6514000 42.32000 0.9457000 46.12000 0.8959000 -3.798000      1.303000  
1 1 1 12 18 11 o 75.88000 0.7106000 76.38000 0.8743000 75.38000 1.121000  0.9919000      1.421000  
1 1 1 12 18 12 o 41.44000 0.5354000 41.39000 0.6589000 41.50000 0.8441000 -0.1100000     1.071000  
1 1 1 12 18 13 o 30.95000 0.5546000 31.06000 0.6786000 30.83000 0.8773000 0.2316000      1.109000  
1 1 1 12 18 14 o 91.13000 0.8207000 91.78000 1.011000  90.48000 1.293000  1.301000       1.641000  
1 1 1 12 18 15 o 25.55000 0.6133000 24.51000 0.8554000 26.60000 0.8790000 -2.084000      1.227000  
1 1 1 12 18 16 o 26.75000 0.5483000 26.27000 0.6994000 27.23000 0.8446000 -0.9597000     1.097000  
1 1 1 12 18 17 o 35.69000 0.5373000 35.79000 0.7366000 35.60000 0.7824000 0.1844000      1.075000  
1 1 1 12 18 18 o 23.11000 0.6338000 22.58000 0.8919000 23.65000 0.9007000 -1.072000      1.268000  
1 1 1 12 18 19 o 42.78000 0.5387000 41.95000 0.7242000 43.62000 0.7977000 -1.672000      1.077000  
1 1 1 12 18 20 o 45.80000 0.5169000 45.70000 0.6510000 45.90000 0.8032000 -0.1993000     1.034000  
1 1 1 12 18 21 o 34.18000 0.5150000 34.77000 0.6843000 33.58000 0.7699000 1.189000       1.030000  
1 1 1 12 18 22 o 42.65000 0.5087000 42.16000 0.6390000 43.15000 0.7917000 -0.9905000     1.017000  
1 1 1 12 18 23 o 32.64000 0.5653000 31.85000 0.6602000 33.43000 0.9179000 -1.581000      1.131000  
1 1 1 12 18 24 o 57.39000 0.5806000 56.67000 0.7177000 58.11000 0.9128000 -1.443000      1.161000  
1 1 1 12 18 25 o 39.05000 0.5099000 39.28000 0.6574000 38.82000 0.7795000 0.4682000      1.020000  
1 1 1 12 18 26 o 26.53000 0.5737000 25.73000 0.8117000 27.33000 0.8110000 -1.599000      1.147000  
1 1 1 12 18 27 o 53.23000 0.6313000 52.74000 0.9086000 53.72000 0.8766000 -0.9825000     1.263000  
1 1 1 12 18 28 o 19.16000 0.7256000 19.54000 1.025000  18.77000 1.027000  0.7756000      1.451000  
1 1 1 12 18 29 o 16.54000 0.9187000 16.67000 1.518000  16.42000 1.036000  0.2594000      1.837000  
1 1 1 12 18 30 o 38.07000 0.5308000 37.50000 0.7665000 38.63000 0.7346000 -1.127000      1.062000  
1 1 1 12 18 31 o 49.46000 0.5358000 49.18000 0.7893000 49.74000 0.7249000 -0.5605000     1.072000  
1 1 1 12 18 32 o 48.53000 0.5309000 48.20000 0.7783000 48.85000 0.7222000 -0.6484000     1.062000  
1 1 1 12 18 33 o 38.52000 0.5146000 38.16000 0.7716000 38.87000 0.6812000 -0.7100000     1.029000  
1 1 1 12 18 34 o 14.38000 0.9389000 13.75000 1.503000  15.01000 1.126000  -1.259000      1.878000  
1 1 1 12 18 35 o 19.79000 0.7213000 19.25000 1.122000  20.33000 0.9072000 -1.080000      1.443000  
1 1 1 12 18 36 o 17.61000 0.7899000 18.21000 1.181000  17.00000 1.049000  1.211000       1.580000  
1 1 1 12 18 37 o 29.70000 0.5629000 29.07000 0.8637000 30.34000 0.7222000 -1.264000      1.126000  
1 1 1 12 18 38 o 11.75000 1.266000  11.57000 1.863000  11.92000 1.717000  -0.3503000     2.533000  
1 1 1 12 18 39 o 9.558000 1.600000  7.850000 2.443000  11.27000 2.066000  -3.415000      3.199000  
1 1 1 12 18 40 o 39.97000 0.9016000 39.57000 0.8725000 40.38000 1.578000  -0.8130000     1.803000  
1 1 1 12 18 41 f 9.152000 2.268000  10.10000 3.158000  8.207000 3.255000  1.889000       4.536000  
1 1 1 12 18 42 o 22.73000 1.343000  21.96000 1.789000  23.49000 2.003000  -1.524000      2.685000  
1 1 1 12 19 0  f 84.87000 1.231000  84.87000 1.231000  84.87000 1.231000  0.000000       0.000000  
1 1 1 12 19 1  o 100.1000 1.004000  99.00000 1.402000  101.2000 1.437000  -2.239000      2.008000  
1 1 1 12 19 2  o 13.83000 1.844000  13.83000 1.844000  ?        ?         ?              ?         
1 1 1 12 19 3  o 7.963000 1.870000  5.277000 2.405000  10.65000 2.864000  -5.372000      3.740000  
1 1 1 12 19 4  o 67.95000 0.6919000 68.82000 0.9136000 67.09000 1.039000  1.726000       1.384000  
1 1 1 12 19 5  o 40.23000 0.6747000 39.95000 1.039000  40.50000 0.8607000 -0.5517000     1.349000  
1 1 1 12 19 6  o 45.83000 0.5783000 45.24000 0.7664000 46.42000 0.8663000 -1.181000      1.157000  
1 1 1 12 19 7  o 7.429000 1.832000  7.567000 2.484000  7.291000 2.692000  0.2758000      3.663000  
1 1 1 12 19 8  o 70.50000 0.7661000 70.57000 0.8211000 70.43000 1.294000  0.1360000      1.532000  
1 1 1 12 19 9  o 15.45000 0.8648000 13.96000 1.175000  16.94000 1.270000  -2.987000      1.730000  
1 1 1 12 19 10 o 28.39000 0.5575000 28.63000 0.6861000 28.14000 0.8789000 0.4858000      1.115000  
1 1 1 12 19 11 o 83.73000 0.7633000 83.31000 0.9278000 84.14000 1.212000  -0.8220000     1.527000  
1 1 1 12 19 12 o 41.47000 0.5114000 41.08000 0.6258000 41.86000 0.8090000 -0.7813000     1.023000  
1 1 1 12 19 13 o 31.21000 0.5154000 31.74000 0.6323000 30.67000 0.8141000 1.065000       1.031000  
1 1 1 12 19 14 o 32.90000 0.5125000 33.31000 0.6304000 32.49000 0.8083000 0.8160000      1.025000  
1 1 1 12 19 15 o 59.06000 0.5894000 58.60000 0.7213000 59.52000 0.9323000 -0.9182000     1.179000  
1 1 1 12 19 16 o 68.14000 0.6455000 68.87000 0.8009000 67.42000 1.012000  1.449000       1.291000  
1 1 1 12 19 17 o 54.71000 0.5589000 54.95000 0.6924000 54.47000 0.8775000 0.4771000      1.118000  
1 1 1 12 19 18 o 45.09000 0.5157000 45.12000 0.6446000 45.05000 0.8053000 0.7199000E-01  1.031000  
1 1 1 12 19 19 o 6.209000 1.491000  5.158000 2.020000  7.261000 2.194000  -2.103000      2.982000  
1 1 1 12 19 20 o 17.84000 0.6947000 17.45000 0.9298000 18.22000 1.032000  -0.7763000     1.389000  
1 1 1 12 19 21 o 32.37000 0.5425000 33.24000 0.7588000 31.51000 0.7757000 1.731000       1.085000  
1 1 1 12 19 22 o 39.95000 0.5398000 39.61000 0.7445000 40.29000 0.7818000 -0.6814000     1.080000  
1 1 1 12 19 23 f 55.55000 0.5705000 55.03000 0.7112000 56.07000 0.8922000 -1.040000      1.141000  
1 1 1 12 19 24 o 45.85000 0.5420000 46.49000 0.7222000 45.20000 0.8084000 1.288000       1.084000  
1 1 1 12 19 25 o 4.292000 1.371000  4.626000 2.034000  3.958000 1.839000  0.6677000      2.741000  
1 1 1 12 19 26 o 28.73000 0.6191000 28.33000 0.9366000 29.13000 0.8099000 -0.8008000     1.238000  
1 1 1 12 19 27 o 20.16000 0.6742000 20.27000 0.9147000 20.05000 0.9908000 0.2160000      1.348000  
1 1 1 12 19 28 o 27.09000 0.6497000 27.48000 1.043000  26.69000 0.7753000 0.7883000      1.299000  
1 1 1 12 19 29 o 23.52000 0.6163000 22.97000 0.9298000 24.06000 0.8091000 -1.095000      1.233000  
1 1 1 12 19 30 o 22.82000 0.5997000 22.86000 0.9367000 22.77000 0.7489000 0.8937000E-01  1.199000  
1 1 1 12 19 31 o 22.42000 0.6131000 23.36000 0.9438000 21.48000 0.7826000 1.880000       1.226000  
1 1 1 12 19 32 o 16.65000 0.7950000 16.45000 1.255000  16.85000 0.9757000 -0.3990000     1.590000  
1 1 1 12 19 33 o 15.97000 0.8516000 15.56000 1.337000  16.39000 1.055000  -0.8209000     1.703000  
1 1 1 12 19 34 o 21.22000 0.6981000 20.93000 1.088000  21.51000 0.8745000 -0.5829000     1.396000  
1 1 1 12 19 35 f 36.71000 0.5339000 36.20000 0.8072000 37.21000 0.6991000 -1.002000      1.068000  
1 1 1 12 19 36 o 4.762000 1.482000  4.803000 2.131000  4.722000 2.059000  0.8089000E-01  2.963000  
1 1 1 12 19 37 o 14.42000 1.605000  15.05000 1.459000  13.79000 2.859000  1.258000       3.210000  
1 1 1 12 19 38 o 12.74000 1.821000  13.37000 1.712000  12.11000 3.216000  1.254000       3.643000  
1 1 1 12 19 39 o 17.10000 1.417000  18.00000 1.310000  16.20000 2.514000  1.797000       2.835000  
1 1 1 12 19 40 o 32.78000 1.081000  33.28000 1.392000  32.28000 1.653000  1.002000       2.161000  
1 1 1 12 19 41 o 23.91000 1.311000  24.61000 1.611000  23.21000 2.068000  1.401000       2.621000  
1 1 1 12 20 0  o 47.93000 1.036000  47.93000 1.036000  47.93000 1.036000  0.000000       0.000000  
1 1 1 12 20 1  o 67.58000 0.6746000 67.45000 1.014000  67.71000 0.8902000 -0.2618000     1.349000  
1 1 1 12 20 2  o 64.96000 0.7856000 66.61000 1.230000  63.31000 0.9775000 3.298000       1.571000  
1 1 1 12 20 3  o 99.13000 0.9895000 97.47000 1.377000  100.8000 1.422000  -3.322000      1.979000  
1 1 1 12 20 4  o 32.39000 0.7326000 25.29000 1.024000  39.49000 1.048000  -14.19000      1.465000  
1 1 1 12 20 5  o 51.32000 0.6511000 50.96000 0.7579000 51.69000 1.059000  -0.7318000     1.302000  
1 1 1 12 20 6  o 24.92000 0.6941000 25.48000 0.8177000 24.36000 1.122000  1.112000       1.388000  
1 1 1 12 20 7  o 51.49000 0.6270000 52.25000 0.6792000 50.74000 1.054000  1.505000       1.254000  
1 1 1 12 20 8  o 70.90000 0.8397000 72.94000 1.321000  68.86000 1.037000  4.082000       1.679000  
1 1 1 12 20 9  o 123.7000 1.133000  124.8000 1.494000  122.6000 1.702000  2.238000       2.265000  
1 1 1 12 20 10 o 29.19000 0.7591000 29.19000 0.7591000 ?        ?         ?              ?         
1 1 1 12 20 11 o 69.02000 0.6519000 69.66000 0.8036000 68.37000 1.027000  1.292000       1.304000  
1 1 1 12 20 12 o 65.59000 0.6280000 66.62000 0.7804000 64.55000 0.9843000 2.067000       1.256000  
1 1 1 12 20 13 o 48.46000 0.5315000 48.83000 0.6567000 48.09000 0.8359000 0.7426000      1.063000  
1 1 1 12 20 14 o 63.70000 0.6167000 63.47000 0.7509000 63.93000 0.9784000 -0.4627000     1.233000  
1 1 1 12 20 15 o 14.92000 0.8167000 14.37000 1.038000  15.46000 1.261000  -1.092000      1.633000  
1 1 1 12 20 16 o 44.80000 0.5160000 44.94000 0.6425000 44.65000 0.8076000 0.2826000      1.032000  
1 1 1 12 20 17 o 57.40000 0.5800000 55.92000 0.7038000 58.88000 0.9221000 -2.963000      1.160000  
1 1 1 12 20 18 o 23.98000 0.5787000 23.03000 0.7664000 24.92000 0.8673000 -1.884000      1.157000  
1 1 1 12 20 19 o 67.90000 0.6471000 67.81000 0.7997000 68.00000 1.018000  -0.1905000     1.294000  
1 1 1 12 20 20 f 21.51000 0.6191000 20.58000 0.8413000 22.44000 0.9085000 -1.860000      1.238000  
1 1 1 12 20 21 f 11.66000 1.047000  11.06000 1.475000  12.26000 1.487000  -1.195000      2.094000  
1 1 1 12 20 22 o 26.82000 0.5500000 26.91000 0.7217000 26.73000 0.8303000 0.1834000      1.100000  
1 1 1 12 20 23 o 45.95000 0.5285000 45.19000 0.6682000 46.72000 0.8189000 -1.529000      1.057000  
1 1 1 12 20 24 o 47.38000 0.6045000 46.60000 0.8756000 48.16000 0.8336000 -1.563000      1.209000  
1 1 1 12 20 25 o 38.12000 0.6939000 38.77000 1.142000  37.46000 0.7884000 1.314000       1.388000  
1 1 1 12 20 26 o 38.05000 0.5535000 38.20000 0.7822000 37.90000 0.7833000 0.2959000      1.107000  
1 1 1 12 20 27 o 28.53000 0.6391000 27.76000 0.8682000 29.29000 0.9382000 -1.531000      1.278000  
1 1 1 12 20 28 o 16.66000 0.7906000 15.70000 1.286000  17.62000 0.9192000 -1.921000      1.581000  
1 1 1 12 20 29 o 23.58000 0.6011000 23.38000 0.9467000 23.77000 0.7409000 -0.3877000     1.202000  
1 1 1 12 20 30 o 41.36000 0.5137000 41.28000 0.7708000 41.44000 0.6793000 -0.1603000     1.027000  
1 1 1 12 20 31 o 54.43000 0.5651000 53.60000 0.8259000 55.26000 0.7716000 -1.661000      1.130000  
1 1 1 12 20 32 o 34.94000 0.5370000 34.46000 0.8161000 35.41000 0.6984000 -0.9463000     1.074000  
1 1 1 12 20 33 o 24.21000 0.6402000 24.23000 0.9878000 24.19000 0.8147000 0.4094000E-01  1.280000  
1 1 1 12 20 34 o 18.15000 0.8792000 18.01000 1.218000  18.29000 1.268000  -0.2749000     1.758000  
1 1 1 12 20 35 o 31.89000 0.9138000 32.32000 0.8897000 31.45000 1.596000  0.8661000      1.828000  
1 1 1 12 20 36 o 23.99000 1.044000  22.92000 1.085000  25.07000 1.784000  -2.150000      2.088000  
1 1 1 12 20 37 o 28.99000 0.9712000 28.10000 0.9689000 29.88000 1.684000  -1.783000      1.942000  
1 1 1 12 20 38 o 18.68000 1.322000  18.24000 1.315000  19.11000 2.294000  -0.8675000     2.644000  
1 1 1 12 20 39 o 13.52000 2.011000  10.83000 3.028000  16.22000 2.648000  -5.392000      4.023000  
1 1 1 12 20 40 o 36.18000 1.587000  ?        ?         36.18000 1.587000  ?              ?         
1 1 1 12 21 0  o 9.964000 2.427000  9.964000 2.427000  9.964000 2.427000  0.000000       0.000000  
1 1 1 12 21 1  o 39.78000 0.7063000 43.22000 1.052000  36.34000 0.9426000 6.880000       1.413000  
1 1 1 12 21 2  o 64.17000 0.6898000 64.21000 0.9836000 64.12000 0.9674000 0.9141000E-01  1.380000  
1 1 1 12 21 3  o 41.93000 0.6562000 40.00000 0.8114000 43.85000 1.031000  -3.848000      1.312000  
1 1 1 12 21 4  o 32.72000 0.6339000 32.09000 0.8079000 33.36000 0.9769000 -1.278000      1.268000  
1 1 1 12 21 5  o 54.49000 0.6652000 53.68000 0.7553000 55.30000 1.095000  -1.621000      1.330000  
1 1 1 12 21 6  f 69.96000 0.7799000 70.10000 0.9005000 69.81000 1.274000  0.2927000      1.560000  
1 1 1 12 21 7  o 59.15000 0.5891000 59.00000 0.7191000 59.29000 0.9333000 -0.2866000     1.178000  
1 1 1 12 21 8  o 55.38000 0.5671000 55.46000 0.6936000 55.30000 0.8975000 0.1663000      1.134000  
1 1 1 12 21 9  o 43.18000 0.5139000 41.99000 0.6242000 44.37000 0.8164000 -2.379000      1.028000  
1 1 1 12 21 10 o 21.87000 0.6560000 21.39000 0.8952000 22.35000 0.9590000 -0.9625000     1.312000  
1 1 1 12 21 11 o 35.80000 0.5661000 35.78000 0.8131000 35.82000 0.7879000 -0.3996000E-01 1.132000  
1 1 1 12 21 12 o 53.67000 0.5800000 52.42000 0.7462000 54.91000 0.8881000 -2.489000      1.160000  
1 1 1 12 21 13 o 13.15000 1.049000  13.79000 1.115000  12.51000 1.778000  1.282000       2.099000  
1 1 1 12 21 14 o 36.63000 0.5674000 37.35000 0.6212000 35.91000 0.9498000 1.445000       1.135000  
1 1 1 12 21 15 o 53.63000 0.5867000 52.95000 0.7702000 54.30000 0.8853000 -1.355000      1.173000  
1 1 1 12 21 16 o 54.69000 0.5605000 55.33000 0.6950000 54.04000 0.8795000 1.294000       1.121000  
1 1 1 12 21 17 o 26.34000 0.5488000 26.82000 0.6774000 25.86000 0.8635000 0.9617000      1.098000  
1 1 1 12 21 18 o 17.73000 0.7143000 17.58000 0.9080000 17.88000 1.103000  -0.3036000     1.429000  
1 1 1 12 21 19 o 46.03000 0.5250000 46.03000 0.6581000 46.02000 0.8181000 0.1213000E-01  1.050000  
1 1 1 12 21 20 o 38.01000 0.5083000 37.57000 0.6464000 38.45000 0.7847000 -0.8818000     1.017000  
1 1 1 12 21 21 o 10.45000 1.208000  10.89000 1.556000  10.01000 1.847000  0.8764000      2.416000  
1 1 1 12 21 22 o 15.94000 0.8223000 17.43000 1.021000  14.46000 1.289000  2.970000       1.645000  
1 1 1 12 21 23 o 73.63000 0.7740000 73.10000 1.097000  74.16000 1.092000  -1.059000      1.548000  
1 1 1 12 21 24 o 5.741000 1.492000  4.260000 1.962000  7.222000 2.247000  -2.962000      2.983000  
1 1 1 12 21 25 o 26.79000 0.6116000 26.90000 0.8905000 26.68000 0.8386000 0.2171000      1.223000  
1 1 1 12 21 26 o 40.53000 0.6071000 39.34000 0.7860000 41.73000 0.9256000 -2.389000      1.214000  
1 1 1 12 21 27 o 31.39000 0.5343000 30.07000 0.7261000 32.71000 0.7841000 -2.639000      1.069000  
1 1 1 12 21 28 o 24.14000 0.6911000 22.94000 1.174000  25.34000 0.7297000 -2.404000      1.382000  
1 1 1 12 21 29 o 43.55000 0.5254000 42.93000 0.7884000 44.17000 0.6946000 -1.240000      1.051000  
1 1 1 12 21 30 o 7.285000 1.619000  7.395000 2.468000  7.174000 2.095000  0.2211000      3.237000  
1 1 1 12 21 31 o 39.90000 0.5671000 38.83000 0.8158000 40.97000 0.7880000 -2.140000      1.134000  
1 1 1 12 21 32 o 30.89000 0.9195000 29.78000 0.8837000 32.01000 1.613000  -2.228000      1.839000  
1 1 1 12 21 33 f 11.55000 1.862000  13.26000 1.674000  9.835000 3.327000  3.430000       3.725000  
1 1 1 12 21 34 o 21.02000 1.187000  20.34000 1.212000  21.70000 2.043000  -1.357000      2.375000  
1 1 1 12 21 35 f 38.35000 0.9019000 38.43000 0.8726000 38.28000 1.579000  0.1531000      1.804000  
1 1 1 12 21 36 o 5.823000 1.854000  5.155000 2.276000  6.491000 2.927000  -1.336000      3.708000  
1 1 1 12 21 37 o 8.793000 2.047000  5.674000 2.443000  11.91000 3.285000  -6.239000      4.093000  
1 1 1 12 21 38 o 24.45000 1.269000  24.73000 1.598000  24.17000 1.971000  0.5589000      2.537000  
1 1 1 12 21 39 o 22.77000 2.097000  ?        ?         22.77000 2.097000  ?              ?         
1 1 1 12 22 0  o 23.31000 0.9275000 23.31000 0.9275000 23.31000 0.9275000 0.000000       0.000000  
1 1 1 12 22 1  o 52.45000 0.6928000 52.70000 1.096000  52.19000 0.8476000 0.5071000      1.386000  
1 1 1 12 22 2  o 22.26000 0.8234000 19.45000 1.286000  25.08000 1.029000  -5.634000      1.647000  
1 1 1 12 22 3  o 52.65000 0.6724000 51.79000 0.8648000 53.51000 1.030000  -1.713000      1.345000  
1 1 1 12 22 4  o 22.95000 0.5804000 22.79000 0.7823000 23.11000 0.8577000 -0.3123000     1.161000  
1 1 1 12 22 5  o 44.67000 0.5261000 44.52000 0.6936000 44.82000 0.7912000 -0.2934000     1.052000  
1 1 1 12 22 6  o 46.53000 0.4963000 46.88000 0.7073000 46.18000 0.6963000 0.6974000      0.9925000 
1 1 1 12 22 7  o 39.89000 0.5082000 39.96000 0.7653000 39.81000 0.6688000 0.1506000      1.016000  
1 1 1 12 22 8  o 29.46000 0.5407000 29.40000 0.7004000 29.51000 0.8239000 -0.1049000     1.081000  
1 1 1 12 22 9  o 37.10000 0.5623000 37.12000 0.8016000 37.07000 0.7889000 0.4879000E-01  1.125000  
1 1 1 12 22 10 o 36.24000 0.5024000 36.60000 0.6219000 35.87000 0.7892000 0.7245000      1.005000  
1 1 1 12 22 11 o 10.91000 1.139000  12.26000 1.203000  9.571000 1.935000  2.684000       2.278000  
1 1 1 12 22 12 o 24.13000 0.5677000 23.03000 0.7120000 25.23000 0.8845000 -2.199000      1.135000  
1 1 1 12 22 13 o 29.46000 0.5190000 29.68000 0.6417000 29.24000 0.8159000 0.4474000      1.038000  
1 1 1 12 22 14 o 37.71000 0.5349000 37.46000 0.7272000 37.95000 0.7846000 -0.4914000     1.070000  
1 1 1 12 22 15 o 33.07000 0.5799000 33.59000 0.8402000 32.54000 0.7995000 1.043000       1.160000  
1 1 1 12 22 16 o 41.71000 0.5708000 41.19000 0.6280000 42.24000 0.9534000 -1.054000      1.142000  
1 1 1 12 22 17 o 27.98000 0.5936000 28.15000 0.6706000 27.82000 0.9797000 0.3312000      1.187000  
1 1 1 12 22 18 o 17.95000 0.7038000 18.14000 0.8824000 17.77000 1.097000  0.3622000      1.408000  
1 1 1 12 22 19 f 25.42000 0.5747000 26.73000 0.7100000 24.11000 0.9038000 2.620000       1.149000  
1 1 1 12 22 20 o 40.64000 0.5150000 40.88000 0.6580000 40.40000 0.7924000 0.4808000      1.030000  
1 1 1 12 22 21 o 46.21000 0.5524000 46.19000 0.7404000 46.24000 0.8200000 -0.5363000E-01 1.105000  
1 1 1 12 22 22 o 14.72000 1.030000  13.93000 1.641000  15.50000 1.245000  -1.566000      2.060000  
1 1 1 12 22 23 o 45.39000 0.5600000 44.73000 0.7717000 46.05000 0.8116000 -1.320000      1.120000  
1 1 1 12 22 24 o 31.14000 0.5790000 31.27000 0.8391000 31.01000 0.7981000 0.2616000      1.158000  
1 1 1 12 22 25 f 32.15000 0.6162000 31.81000 0.8391000 32.50000 0.9028000 -0.6915000     1.232000  
1 1 1 12 22 26 o 22.42000 0.6244000 21.02000 0.8966000 23.82000 0.8693000 -2.800000      1.249000  
1 1 1 12 22 27 o 23.47000 0.6489000 23.77000 0.9384000 23.18000 0.8965000 0.5900000      1.298000  
1 1 1 12 22 28 o 33.70000 0.5325000 32.71000 0.8224000 34.69000 0.6768000 -1.985000      1.065000  
1 1 1 12 22 29 o 38.53000 0.5750000 39.00000 0.8188000 38.07000 0.8074000 0.9218000      1.150000  
1 1 1 12 22 30 o 29.04000 0.9732000 29.06000 0.9016000 29.03000 1.725000  0.2835000E-01  1.946000  
1 1 1 12 22 31 o 25.23000 1.142000  26.72000 1.239000  23.74000 1.918000  2.975000       2.283000  
1 1 1 12 22 32 o 9.368000 2.202000  8.621000 2.847000  10.11000 3.360000  -1.494000      4.404000  
1 1 1 12 22 33 o 33.38000 0.8987000 33.52000 0.9039000 33.24000 1.554000  0.2801000      1.797000  
1 1 1 12 22 34 o 14.46000 1.631000  12.64000 1.940000  16.29000 2.622000  -3.643000      3.262000  
1 1 1 12 22 35 o 55.90000 0.9727000 56.80000 0.9600000 55.00000 1.692000  1.794000       1.945000  
1 1 1 12 22 36 o 13.16000 2.174000  14.06000 2.754000  12.26000 3.366000  1.798000       4.349000  
1 1 1 12 22 37 o 31.97000 1.122000  31.91000 1.473000  32.04000 1.693000  -0.1279000     2.244000  
1 1 1 12 23 0  o 16.76000 1.621000  16.76000 1.621000  16.76000 1.621000  0.000000       0.000000  
1 1 1 12 23 1  o 25.11000 0.7082000 24.54000 1.109000  25.67000 0.8805000 -1.128000      1.416000  
1 1 1 12 23 2  o 53.91000 0.6804000 55.72000 0.9016000 52.11000 1.019000  3.613000       1.361000  
1 1 1 12 23 3  o 52.20000 0.6273000 51.89000 0.7409000 52.51000 1.012000  -0.6167000     1.255000  
1 1 1 12 23 4  f 21.88000 0.5943000 22.00000 0.7893000 21.75000 0.8887000 0.2535000      1.189000  
1 1 1 12 23 5  o 25.90000 0.5137000 26.05000 0.7263000 25.75000 0.7266000 0.2990000      1.027000  
1 1 1 12 23 6  o 41.42000 0.4773000 41.62000 0.6778000 41.23000 0.6722000 0.3881000      0.9546000 
1 1 1 12 23 7  o 31.07000 0.4784000 31.15000 0.6837000 30.99000 0.6695000 0.1607000      0.9569000 
1 1 1 12 23 8  o 4.093000 1.290000  4.138000 1.838000  4.048000 1.810000  0.8963000E-01  2.580000  
1 1 1 12 23 9  o 36.26000 0.4737000 37.28000 0.6680000 35.24000 0.6718000 2.042000       0.9474000 
1 1 1 12 23 10 o 62.16000 0.5819000 61.94000 0.8219000 62.37000 0.8241000 -0.4302000     1.164000  
1 1 1 12 23 11 o 40.56000 0.5186000 40.81000 0.6729000 40.30000 0.7892000 0.5097000      1.037000  
1 1 1 12 23 12 o 24.53000 0.5723000 24.17000 0.7485000 24.89000 0.8659000 -0.7224000     1.145000  
1 1 1 12 23 13 o 26.15000 0.5422000 26.57000 0.6696000 25.73000 0.8530000 0.8340000      1.084000  
1 1 1 12 23 14 f 25.15000 0.5515000 24.86000 0.6961000 25.44000 0.8555000 -0.5833000     1.103000  
1 1 1 12 23 15 o 48.19000 0.5291000 48.01000 0.6510000 48.37000 0.8341000 -0.3580000     1.058000  
1 1 1 12 23 16 o 10.88000 1.151000  11.46000 1.332000  10.30000 1.878000  1.167000       2.303000  
1 1 1 12 23 17 o 7.046000 1.528000  6.639000 2.072000  7.452000 2.245000  -0.8127000     3.055000  
1 1 1 12 23 18 o 27.37000 0.6226000 26.80000 0.9353000 27.94000 0.8220000 -1.140000      1.245000  
1 1 1 12 23 19 o 14.80000 0.8577000 14.81000 1.106000  14.79000 1.311000  0.2661000E-01  1.715000  
1 1 1 12 23 20 o 37.74000 0.5819000 37.39000 0.7104000 38.09000 0.9217000 -0.6960000     1.164000  
1 1 1 12 23 21 o 28.89000 0.6095000 28.50000 0.9109000 29.28000 0.8102000 -0.7749000     1.219000  
1 1 1 12 23 22 o 36.48000 0.5170000 36.14000 0.6890000 36.82000 0.7710000 -0.6744000     1.034000  
1 1 1 12 23 23 o 33.72000 0.6031000 34.03000 0.8049000 33.40000 0.8985000 0.6331000      1.206000  
1 1 1 12 23 24 o 15.59000 0.8983000 15.75000 1.148000  15.42000 1.382000  0.3263000      1.797000  
1 1 1 12 23 25 o 20.49000 0.6788000 18.31000 0.9972000 22.68000 0.9213000 -4.367000      1.358000  
1 1 1 12 23 26 o 26.23000 0.6192000 27.35000 0.8838000 25.11000 0.8674000 2.240000       1.238000  
1 1 1 12 23 27 o 7.142000 1.778000  6.246000 2.377000  8.037000 2.645000  -1.791000      3.556000  
1 1 1 12 23 28 o 11.57000 1.905000  11.37000 1.910000  11.77000 3.296000  -0.4001000     3.810000  
1 1 1 12 23 29 o 18.30000 1.417000  18.95000 1.235000  17.65000 2.552000  1.297000       2.835000  
1 1 1 12 23 30 o 51.08000 0.9272000 52.18000 0.9084000 49.98000 1.617000  2.195000       1.854000  
1 1 1 12 23 31 o 41.07000 0.8942000 40.78000 0.8894000 41.36000 1.552000  -0.5789000     1.788000  
1 1 1 12 23 32 o 41.37000 0.9068000 42.37000 0.8866000 40.37000 1.582000  1.994000       1.814000  
1 1 1 12 23 33 o 16.96000 1.453000  16.91000 1.442000  17.01000 2.523000  -0.9869000E-01 2.906000  
1 1 1 12 23 34 o 14.33000 1.742000  14.05000 1.714000  14.61000 3.034000  -0.5605000     3.484000  
1 1 1 12 23 35 o 28.66000 1.164000  29.69000 1.474000  27.64000 1.802000  2.046000       2.328000  
1 1 1 12 23 36 o 7.356000 2.120000  8.647000 3.178000  6.065000 2.807000  2.582000       4.240000  
1 1 1 12 24 0  o 55.23000 0.9019000 55.23000 0.9019000 55.23000 0.9019000 0.000000       0.000000  
1 1 1 12 24 1  f 24.50000 0.9931000 23.62000 0.9124000 25.37000 1.764000  -1.750000      1.986000  
1 1 1 12 24 2  o 23.89000 0.8530000 23.89000 0.8530000 ?        ?         ?              ?         
1 1 1 12 24 3  o 79.32000 0.7587000 79.65000 0.9985000 78.98000 1.143000  0.6751000      1.517000  
1 1 1 12 24 4  o 10.35000 1.326000  10.25000 1.858000  10.45000 1.893000  -0.2002000     2.653000  
1 1 1 12 24 5  o 11.16000 1.035000  11.16000 1.410000  11.15000 1.516000  0.1001000E-01  2.070000  
1 1 1 12 24 6  o 23.58000 0.5330000 23.69000 0.7671000 23.47000 0.7402000 0.2264000      1.066000  
1 1 1 12 24 7  o 11.65000 0.9576000 11.91000 1.320000  11.38000 1.387000  0.5273000      1.915000  
1 1 1 12 24 8  o 47.59000 0.5014000 47.78000 0.7110000 47.40000 0.7072000 0.3809000      1.003000  
1 1 1 12 24 9  f 20.33000 0.6206000 21.13000 0.8041000 19.52000 0.9456000 1.611000       1.241000  
1 1 1 12 24 10 o 29.96000 0.4827000 31.02000 0.6828000 28.90000 0.6825000 2.122000       0.9654000 
1 1 1 12 24 11 o 5.425000 1.402000  6.398000 2.072000  4.452000 1.888000  1.947000       2.803000  
1 1 1 12 24 12 o 25.90000 0.5146000 26.27000 0.7236000 25.52000 0.7321000 0.7542000      1.029000  
1 1 1 12 24 13 o 83.56000 0.7345000 84.08000 1.045000  83.03000 1.032000  1.051000       1.469000  
1 1 1 12 24 14 f 55.39000 0.5924000 55.18000 0.7738000 55.60000 0.8972000 -0.4191000     1.185000  
1 1 1 12 24 15 o 42.87000 0.5341000 43.12000 0.6976000 42.62000 0.8089000 0.4968000      1.068000  
1 1 1 12 24 16 o 48.43000 0.5350000 49.21000 0.6699000 47.65000 0.8345000 1.560000       1.070000  
1 1 1 12 24 17 o 33.64000 0.5145000 33.44000 0.6519000 33.84000 0.7961000 -0.3950000     1.029000  
1 1 1 12 24 18 o 5.523000 1.491000  5.977000 2.103000  5.068000 2.115000  0.9090000      2.983000  
1 1 1 12 24 19 o 20.46000 0.6822000 19.80000 0.9503000 21.12000 0.9790000 -1.323000      1.364000  
1 1 1 12 24 20 o 33.31000 0.5877000 32.73000 0.8761000 33.90000 0.7836000 -1.167000      1.175000  
1 1 1 12 24 21 o 12.43000 1.357000  9.349000 2.424000  15.50000 1.220000  -6.154000      2.714000  
1 1 1 12 24 22 o 11.57000 1.457000  8.460000 2.520000  14.69000 1.464000  -6.227000      2.915000  
1 1 1 12 24 23 o 5.972000 1.602000  4.913000 2.073000  7.032000 2.444000  -2.118000      3.205000  
1 1 1 12 24 24 o 41.24000 0.7797000 40.23000 0.7788000 42.24000 1.351000  -2.010000      1.559000  
1 1 1 12 24 25 o 14.95000 1.682000  16.21000 1.312000  13.69000 3.097000  2.520000       3.363000  
1 1 1 12 24 26 o 6.736000 1.976000  5.312000 2.271000  8.161000 3.235000  -2.849000      3.953000  
1 1 1 12 24 27 o 10.77000 1.999000  9.662000 2.294000  11.89000 3.275000  -2.225000      3.998000  
1 1 1 12 24 28 o 9.080000 2.061000  8.432000 2.450000  9.727000 3.314000  -1.294000      4.121000  
1 1 1 12 24 29 o 7.370000 1.993000  7.453000 2.498000  7.287000 3.105000  0.1665000      3.985000  
1 1 1 12 24 30 o 30.29000 0.9893000 31.96000 0.9188000 28.62000 1.752000  3.350000       1.979000  
1 1 1 12 24 31 o 21.05000 1.224000  20.99000 1.179000  21.12000 2.146000  -0.1362000     2.448000  
1 1 1 12 24 32 o 47.76000 0.9134000 48.57000 0.9000000 46.96000 1.590000  1.603000       1.827000  
1 1 1 12 24 33 o 11.06000 2.039000  10.83000 2.230000  11.30000 3.414000  -0.4689000     4.078000  
1 1 1 12 24 34 o 10.85000 2.190000  13.07000 2.833000  8.624000 3.339000  4.450000       4.379000  
1 1 1 12 24 35 o 9.431000 2.363000  9.037000 3.224000  9.825000 3.456000  -0.7880000     4.726000  
1 1 1 12 25 0  o 12.67000 1.485000  12.67000 1.485000  12.67000 1.485000  0.000000       0.000000  
1 1 1 12 25 1  o 43.73000 0.6130000 43.25000 0.6914000 44.21000 1.012000  -0.9668000     1.226000  
1 1 1 12 25 2  o 46.07000 0.6370000 45.74000 0.7017000 46.40000 1.063000  -0.6546000     1.274000  
1 1 1 12 25 3  o 47.86000 0.6835000 46.55000 0.8414000 49.18000 1.077000  -2.623000      1.367000  
1 1 1 12 25 4  o 52.55000 0.5658000 52.80000 0.7499000 52.30000 0.8476000 0.5039000      1.132000  
1 1 1 12 25 5  o 20.30000 0.6825000 20.99000 0.8245000 19.61000 1.088000  1.379000       1.365000  
1 1 1 12 25 6  o 5.934000 1.481000  5.877000 2.052000  5.991000 2.136000  -0.1143000     2.962000  
1 1 1 12 25 7  o 28.45000 0.4890000 28.18000 0.6990000 28.72000 0.6841000 -0.5412000     0.9780000 
1 1 1 12 25 8  o 26.42000 0.5090000 26.04000 0.7302000 26.80000 0.7094000 -0.7570000     1.018000  
1 1 1 12 25 9  o 26.71000 0.5072000 27.54000 0.7200000 25.89000 0.7146000 1.655000       1.014000  
1 1 1 12 25 10 o 20.39000 0.5960000 20.46000 0.8512000 20.31000 0.8345000 0.1576000      1.192000  
1 1 1 12 25 11 o 43.16000 0.4877000 43.90000 0.6988000 42.42000 0.6804000 1.476000       0.9754000 
1 1 1 12 25 12 o 32.09000 0.4868000 32.40000 0.6919000 31.78000 0.6849000 0.6143000      0.9735000 
1 1 1 12 25 13 o 7.732000 1.401000  8.443000 1.905000  7.020000 2.055000  1.424000       2.802000  
1 1 1 12 25 14 o 34.03000 0.4806000 35.02000 0.6882000 33.05000 0.6711000 1.969000       0.9613000 
1 1 1 12 25 15 o 34.51000 0.4817000 35.15000 0.6933000 33.87000 0.6688000 1.282000       0.9633000 
1 1 1 12 25 16 o 3.189000 1.097000  3.513000 1.674000  2.866000 1.419000  0.6470000      2.194000  
1 1 1 12 25 17 o 63.73000 0.5991000 64.03000 0.8577000 63.42000 0.8368000 0.6100000      1.198000  
1 1 1 12 25 18 o 15.18000 1.031000  14.33000 1.618000  16.04000 1.277000  -1.710000      2.061000  
1 1 1 12 25 19 o 52.21000 0.6258000 51.86000 0.8872000 52.57000 0.8829000 -0.7134000     1.252000  
1 1 1 12 25 20 o 25.54000 0.6725000 25.41000 0.9926000 25.67000 0.9075000 -0.2607000     1.345000  
1 1 1 12 25 21 o 33.66000 0.6272000 33.90000 0.8104000 33.41000 0.9575000 0.4921000      1.254000  
1 1 1 12 25 22 o 17.68000 0.9204000 16.93000 1.160000  18.43000 1.429000  -1.497000      1.841000  
1 1 1 12 25 23 o 30.26000 0.9028000 28.97000 0.8027000 31.55000 1.617000  -2.577000      1.806000  
1 1 1 12 25 24 o 29.80000 0.9177000 28.72000 0.8830000 30.87000 1.609000  -2.141000      1.835000  
1 1 1 12 25 25 o 24.38000 1.227000  25.62000 1.567000  23.14000 1.889000  2.479000       2.454000  
1 1 1 12 25 26 f 6.581000 1.980000  5.812000 2.443000  7.349000 3.117000  -1.538000      3.960000  
1 1 1 12 25 27 o 17.73000 1.314000  17.73000 1.314000  ?        ?         ?              ?         
1 1 1 12 25 28 o 7.859000 2.514000  7.859000 2.514000  ?        ?         ?              ?         
1 1 1 12 25 29 o 26.95000 1.012000  25.11000 1.037000  28.78000 1.739000  -3.669000      2.025000  
1 1 1 12 25 30 o 14.49000 1.712000  15.11000 1.556000  13.87000 3.050000  1.243000       3.424000  
1 1 1 12 25 31 o 14.49000 1.672000  14.10000 1.655000  14.88000 2.905000  -0.7747000     3.343000  
1 1 1 12 25 32 o 11.47000 2.017000  10.62000 2.246000  12.31000 3.352000  -1.684000      4.034000  
1 1 1 12 25 33 o 14.74000 2.069000  14.58000 2.712000  14.89000 3.125000  -0.3094000     4.138000  
1 1 1 12 25 34 o 32.77000 1.741000  ?        ?         32.77000 1.741000  ?              ?         
1 1 1 12 26 0  o 19.46000 0.9734000 19.46000 0.9734000 19.46000 0.9734000 0.000000       0.000000  
1 1 1 12 26 1  o 11.88000 1.018000  11.53000 1.547000  12.23000 1.322000  -0.7091000     2.035000  
1 1 1 12 26 2  o 54.83000 0.5909000 54.70000 0.7631000 54.95000 0.9023000 -0.2491000     1.182000  
1 1 1 12 26 3  o 44.21000 0.6319000 43.57000 0.6991000 44.85000 1.053000  -1.288000      1.264000  
1 1 1 12 26 4  o 41.51000 0.6262000 40.83000 0.6903000 42.20000 1.045000  -1.367000      1.252000  
1 1 1 12 26 5  o 7.073000 1.441000  4.977000 2.089000  9.169000 1.987000  -4.192000      2.883000  
1 1 1 12 26 6  o 60.30000 0.6159000 60.71000 0.8193000 59.88000 0.9198000 0.8340000      1.232000  
1 1 1 12 26 7  o 23.46000 0.6322000 24.38000 0.7679000 22.54000 1.005000  1.834000       1.264000  
1 1 1 12 26 8  o 4.026000 1.281000  4.017000 1.810000  4.035000 1.814000  -0.1812000E-01 2.563000  
1 1 1 12 26 9  o 46.12000 0.5015000 46.44000 0.7138000 45.80000 0.7045000 0.6316000      1.003000  
1 1 1 12 26 10 o 16.24000 0.7261000 16.33000 1.046000  16.16000 1.007000  0.1719000      1.452000  
1 1 1 12 26 11 o 16.44000 0.7154000 16.76000 1.015000  16.13000 1.008000  0.6293000      1.431000  
1 1 1 12 26 12 o 20.21000 0.6154000 20.19000 0.8916000 20.23000 0.8485000 -0.4136000E-01 1.231000  
1 1 1 12 26 13 o 11.39000 1.023000  11.68000 1.468000  11.10000 1.425000  0.5751000      2.046000  
1 1 1 12 26 14 o 15.47000 0.7792000 16.87000 1.059000  14.07000 1.144000  2.798000       1.558000  
1 1 1 12 26 15 o 11.51000 1.057000  12.89000 1.361000  10.13000 1.618000  2.757000       2.114000  
1 1 1 12 26 16 o 25.47000 0.5893000 26.13000 0.8478000 24.81000 0.8189000 1.320000       1.179000  
1 1 1 12 26 17 o 34.45000 0.5995000 34.07000 0.9618000 34.83000 0.7159000 -0.7573000     1.199000  
1 1 1 12 26 18 o 19.93000 0.7281000 19.90000 1.097000  19.96000 0.9574000 -0.6645000E-01 1.456000  
1 1 1 12 26 19 o 12.73000 1.129000  13.58000 1.682000  11.87000 1.508000  1.713000       2.259000  
1 1 1 12 26 20 o 45.80000 0.8092000 46.92000 0.8433000 44.68000 1.381000  2.230000       1.618000  
1 1 1 12 26 21 o 35.60000 0.6465000 36.65000 0.8020000 34.55000 1.014000  2.103000       1.293000  
1 1 1 12 26 22 o 28.49000 0.7564000 28.84000 0.8559000 28.13000 1.248000  0.7113000      1.513000  
1 1 1 12 26 23 o 18.08000 1.320000  18.61000 1.131000  17.54000 2.385000  1.076000       2.639000  
1 1 1 12 26 24 o 36.12000 0.8737000 35.39000 0.8294000 36.85000 1.538000  -1.465000      1.747000  
1 1 1 12 26 25 o 17.17000 1.457000  18.43000 1.180000  15.90000 2.664000  2.533000       2.914000  
1 1 1 12 26 26 o 30.38000 0.9301000 28.91000 0.8757000 31.85000 1.641000  -2.943000      1.860000  
1 1 1 12 26 27 o 14.16000 1.739000  15.12000 1.515000  13.20000 3.131000  1.917000       3.478000  
1 1 1 12 26 28 o 9.186000 2.171000  10.04000 2.829000  8.328000 3.294000  1.716000       4.342000  
1 1 1 12 26 29 o 31.05000 1.126000  30.51000 1.503000  31.58000 1.676000  -1.065000      2.251000  
1 1 1 12 26 30 o 5.908000 1.883000  5.086000 2.254000  6.730000 3.016000  -1.644000      3.765000  
1 1 1 12 26 31 o 7.532000 2.668000  7.532000 2.668000  ?        ?         ?              ?         
1 1 1 12 26 32 o 30.86000 1.237000  30.60000 1.578000  31.11000 1.906000  -0.5076000     2.474000  
1 1 1 12 26 33 o 30.43000 1.891000  ?        ?         30.43000 1.891000  ?              ?         
1 1 1 12 27 0  o 49.10000 1.098000  49.10000 1.098000  49.10000 1.098000  0.000000       0.000000  
1 1 1 12 27 1  o 34.67000 0.5841000 33.86000 0.8944000 35.48000 0.7514000 -1.622000      1.168000  
1 1 1 12 27 2  o 11.82000 1.080000  10.56000 1.768000  13.08000 1.240000  -2.519000      2.160000  
1 1 1 12 27 3  o 30.48000 0.6538000 28.84000 0.7157000 32.12000 1.094000  -3.275000      1.308000  
1 1 1 12 27 4  o 32.17000 0.6533000 31.76000 0.7068000 32.58000 1.099000  -0.8206000     1.307000  
1 1 1 12 27 5  o 23.86000 0.6501000 23.61000 0.8870000 24.10000 0.9506000 -0.4831000     1.300000  
1 1 1 12 27 6  o 57.38000 0.6003000 57.73000 0.7961000 57.02000 0.8988000 0.7150000      1.201000  
1 1 1 12 27 7  o 24.40000 0.6443000 26.06000 0.7482000 22.74000 1.049000  3.316000       1.289000  
1 1 1 12 27 8  o 31.97000 0.5260000 32.28000 0.7112000 31.66000 0.7751000 0.6152000      1.052000  
1 1 1 12 27 9  o 37.58000 0.4898000 37.59000 0.7021000 37.57000 0.6831000 0.2662000E-01  0.9795000 
1 1 1 12 27 10 o 14.60000 0.8428000 14.16000 1.258000  15.05000 1.122000  -0.8949000     1.686000  
1 1 1 12 27 11 o 9.597000 1.268000  9.757000 1.813000  9.437000 1.773000  0.3199000      2.535000  
1 1 1 12 27 12 o 21.25000 0.6204000 21.37000 0.8926000 21.12000 0.8618000 0.2435000      1.241000  
1 1 1 12 27 13 o 25.20000 0.5680000 25.70000 0.8060000 24.70000 0.8005000 0.9982000      1.136000  
1 1 1 12 27 14 o 63.52000 0.6047000 63.55000 0.8596000 63.49000 0.8507000 0.6145000E-01  1.209000  
1 1 1 12 27 15 o 32.38000 0.5586000 32.74000 0.8203000 32.01000 0.7586000 0.7311000      1.117000  
1 1 1 12 27 16 o 28.02000 0.6578000 28.19000 1.049000  27.85000 0.7939000 0.3424000      1.316000  
1 1 1 12 27 17 o 33.82000 0.7034000 34.56000 1.124000  33.08000 0.8461000 1.479000       1.407000  
1 1 1 12 27 18 o 10.83000 1.804000  11.02000 2.130000  10.64000 2.913000  0.3868000      3.609000  
1 1 1 12 27 19 o 17.63000 1.167000  18.25000 1.110000  17.01000 2.054000  1.239000       2.335000  
1 1 1 12 27 20 o 7.952000 1.792000  8.046000 2.269000  7.858000 2.775000  0.1884000      3.584000  
1 1 1 12 27 21 o 33.01000 0.7056000 33.58000 0.8295000 32.44000 1.142000  1.132000       1.411000  
1 1 1 12 27 22 o 28.01000 0.9650000 28.46000 0.8721000 27.57000 1.722000  0.8902000      1.930000  
1 1 1 12 27 23 o 17.85000 1.460000  20.24000 1.076000  15.47000 2.715000  4.769000       2.920000  
1 1 1 12 27 24 o 20.36000 1.201000  21.43000 1.015000  19.29000 2.178000  2.132000       2.402000  
1 1 1 12 27 25 f 15.33000 1.598000  15.46000 1.325000  15.21000 2.908000  0.2458000      3.196000  
1 1 1 12 27 26 o 8.541000 2.014000  8.404000 2.269000  8.677000 3.329000  -0.2732000     4.029000  
1 1 1 12 27 27 o 19.09000 1.365000  20.54000 1.088000  17.65000 2.505000  2.891000       2.731000  
1 1 1 12 27 28 o 31.18000 0.9734000 29.99000 0.9502000 32.37000 1.699000  -2.375000      1.947000  
1 1 1 12 27 29 o 12.44000 1.963000  14.04000 1.755000  10.85000 3.513000  3.194000       3.927000  
1 1 1 12 27 30 o 7.096000 2.192000  5.847000 2.721000  8.346000 3.437000  -2.499000      4.384000  
1 1 1 12 27 31 o 30.25000 1.240000  30.03000 1.636000  30.46000 1.865000  -0.4333000     2.481000  
1 1 1 12 28 0  o 30.11000 0.7993000 30.11000 0.7993000 30.11000 0.7993000 0.000000       0.000000  
1 1 1 12 28 1  o 22.44000 0.5912000 21.96000 0.8594000 22.92000 0.8122000 -0.9626000     1.182000  
1 1 1 12 28 2  o 27.58000 0.5632000 27.50000 0.8422000 27.66000 0.7480000 -0.1645000     1.126000  
1 1 1 12 28 3  o 22.77000 0.6298000 22.29000 0.9427000 23.24000 0.8356000 -0.9546000     1.260000  
1 1 1 12 28 4  o 26.29000 0.7258000 25.59000 0.7898000 26.98000 1.218000  -1.393000      1.452000  
1 1 1 12 28 5  o 30.76000 0.7322000 29.50000 0.9184000 32.01000 1.141000  -2.508000      1.464000  
1 1 1 12 28 6  o 25.35000 0.5621000 25.70000 0.7997000 25.00000 0.7901000 0.7050000      1.124000  
1 1 1 12 28 7  o 26.96000 0.5804000 27.19000 0.7795000 26.74000 0.8600000 0.4513000      1.161000  
1 1 1 12 28 8  o 54.70000 0.5931000 55.37000 0.7902000 54.03000 0.8845000 1.349000       1.186000  
1 1 1 12 28 9  o 46.10000 0.5547000 46.26000 0.7374000 45.94000 0.8290000 0.3176000      1.109000  
1 1 1 12 28 10 o 18.55000 0.7086000 19.25000 0.9914000 17.85000 1.013000  1.398000       1.417000  
1 1 1 12 28 11 o 21.04000 0.6393000 21.31000 0.9155000 20.76000 0.8925000 0.5574000      1.279000  
1 1 1 12 28 12 o 22.13000 0.6133000 22.05000 0.8829000 22.20000 0.8514000 -0.1506000     1.227000  
1 1 1 12 28 13 o 6.554000 1.545000  7.310000 2.208000  5.799000 2.160000  1.510000       3.089000  
1 1 1 12 28 14 o 42.95000 0.5854000 43.45000 0.8254000 42.44000 0.8304000 1.009000       1.171000  
1 1 1 12 28 15 o 20.06000 0.9011000 20.78000 1.141000  19.34000 1.395000  1.442000       1.802000  
1 1 1 12 28 16 o 20.26000 0.9110000 20.97000 1.198000  19.56000 1.372000  1.411000       1.822000  
1 1 1 12 28 17 o 19.07000 1.128000  19.94000 1.222000  18.20000 1.897000  1.740000       2.257000  
1 1 1 12 28 18 o 7.850000 2.321000  7.850000 2.321000  ?        ?         ?              ?         
1 1 1 12 28 19 o 20.35000 1.171000  20.39000 1.061000  20.32000 2.088000  0.7088000E-01  2.342000  
1 1 1 12 28 20 o 29.38000 0.9354000 28.58000 0.8729000 30.18000 1.655000  -1.604000      1.871000  
1 1 1 12 28 21 o 18.39000 1.274000  17.67000 1.204000  19.12000 2.245000  -1.452000      2.548000  
1 1 1 12 28 22 o 33.00000 0.9047000 32.89000 0.8432000 33.11000 1.601000  -0.2171000     1.809000  
1 1 1 12 28 23 o 13.45000 1.758000  14.33000 1.460000  12.57000 3.198000  1.760000       3.515000  
1 1 1 12 28 24 o 10.96000 1.952000  10.91000 1.916000  11.01000 3.401000  -0.9422000E-01 3.903000  
1 1 1 12 28 25 o 15.13000 1.698000  16.26000 1.321000  13.99000 3.129000  2.264000       3.396000  
1 1 1 12 28 26 o 28.13000 1.004000  28.19000 0.9041000 28.08000 1.792000  0.1139000      2.007000  
1 1 1 12 28 27 o 22.33000 1.219000  22.22000 1.060000  22.45000 2.195000  -0.2318000     2.438000  
1 1 1 12 28 28 o 7.572000 1.967000  8.299000 2.437000  6.844000 3.087000  1.455000       3.933000  
1 1 1 12 28 29 f 36.32000 1.096000  36.33000 1.368000  36.32000 1.712000  0.1462000E-01  2.192000  
1 1 1 12 28 30 o 10.47000 2.304000  7.841000 3.102000  13.09000 3.406000  -5.251000      4.607000  
1 1 1 12 29 0  o 25.55000 0.7962000 25.55000 0.7962000 25.55000 0.7962000 0.000000       0.000000  
1 1 1 12 29 1  o 18.03000 0.7209000 17.21000 1.063000  18.85000 0.9736000 -1.638000      1.442000  
1 1 1 12 29 2  o 9.022000 1.449000  8.532000 2.208000  9.511000 1.875000  -0.9790000     2.897000  
1 1 1 12 29 3  o 19.63000 0.6986000 19.97000 1.033000  19.29000 0.9406000 0.6831000      1.397000  
1 1 1 12 29 4  o 11.21000 1.190000  12.15000 1.617000  10.27000 1.748000  1.878000       2.381000  
1 1 1 12 29 5  o 14.36000 1.235000  14.93000 1.197000  13.78000 2.161000  1.149000       2.470000  
1 1 1 12 29 6  o 14.84000 1.116000  14.31000 1.248000  15.36000 1.851000  -1.043000      2.233000  
1 1 1 12 29 7  f 34.69000 0.5079000 34.37000 0.7206000 35.01000 0.7158000 -0.6390000     1.016000  
1 1 1 12 29 8  o 20.35000 0.7066000 20.66000 0.9295000 20.05000 1.065000  0.6091000      1.413000  
1 1 1 12 29 9  o 41.83000 0.5447000 41.37000 0.7243000 42.28000 0.8137000 -0.9020000     1.089000  
1 1 1 12 29 10 f 33.62000 0.5721000 34.43000 0.8164000 32.81000 0.8016000 1.623000       1.144000  
1 1 1 12 29 11 o 19.97000 0.7327000 19.81000 0.9770000 20.13000 1.092000  -0.3163000     1.465000  
1 1 1 12 29 12 o 15.72000 0.9321000 15.75000 1.290000  15.68000 1.345000  0.6352000E-01  1.864000  
1 1 1 12 29 13 o 31.10000 0.6743000 31.86000 0.8689000 30.33000 1.031000  1.528000       1.349000  
1 1 1 12 29 14 o 34.45000 0.7247000 35.12000 1.025000  33.78000 1.025000  1.344000       1.449000  
1 1 1 12 29 15 o 14.71000 1.338000  13.91000 2.127000  15.51000 1.626000  -1.603000      2.677000  
1 1 1 12 29 16 o 13.30000 1.627000  13.30000 1.627000  ?        ?         ?              ?         
1 1 1 12 29 17 o 35.24000 0.9353000 36.74000 0.8385000 33.75000 1.672000  2.995000       1.871000  
1 1 1 12 29 18 o 17.11000 1.382000  16.43000 1.320000  17.79000 2.428000  -1.361000      2.764000  
1 1 1 12 29 19 o 23.89000 1.082000  23.45000 0.9892000 24.34000 1.924000  -0.8883000     2.164000  
1 1 1 12 29 20 o 23.70000 1.154000  25.11000 0.9453000 22.30000 2.106000  2.811000       2.308000  
1 1 1 12 29 21 o 5.756000 1.838000  4.092000 1.922000  7.421000 3.133000  -3.329000      3.675000  
1 1 1 12 29 22 o 16.12000 1.520000  17.07000 1.253000  15.17000 2.769000  1.900000       3.040000  
1 1 1 12 29 23 o 47.14000 0.9092000 46.43000 0.8643000 47.85000 1.600000  -1.424000      1.818000  
1 1 1 12 29 24 o 12.52000 1.901000  11.98000 1.815000  13.06000 3.341000  -1.079000      3.802000  
1 1 1 12 29 25 o 8.286000 2.018000  8.836000 2.374000  7.736000 3.265000  1.100000       4.037000  
1 1 1 12 29 26 o 25.19000 1.147000  25.80000 0.9976000 24.58000 2.066000  1.228000       2.294000  
1 1 1 12 29 27 o 35.23000 0.9818000 35.34000 0.9871000 35.12000 1.698000  0.2163000      1.964000  
1 1 1 12 29 28 o 11.64000 2.234000  11.66000 2.722000  11.63000 3.542000  0.2661000E-01  4.468000  
1 1 1 12 29 29 o 11.54000 3.497000  ?        ?         11.54000 3.497000  ?              ?         
1 1 1 12 30 0  o 37.63000 0.7084000 37.63000 0.7084000 37.63000 0.7084000 0.000000       0.000000  
1 1 1 12 30 1  o 14.99000 0.8421000 13.73000 1.283000  16.26000 1.091000  -2.530000      1.684000  
1 1 1 12 30 2  o 14.95000 0.8390000 15.55000 1.148000  14.35000 1.224000  1.200000       1.678000  
1 1 1 12 30 3  o 22.15000 0.6432000 22.97000 0.9383000 21.33000 0.8800000 1.643000       1.286000  
1 1 1 12 30 4  o 21.62000 0.6702000 21.81000 0.9996000 21.43000 0.8931000 0.3869000      1.340000  
1 1 1 12 30 5  o 27.54000 0.5545000 27.60000 0.7913000 27.48000 0.7771000 0.1198000      1.109000  
1 1 1 12 30 6  o 34.22000 0.6742000 34.12000 0.7421000 34.32000 1.126000  -0.2088000     1.348000  
1 1 1 12 30 7  o 17.73000 0.9814000 16.28000 1.186000  19.19000 1.564000  -2.915000      1.963000  
1 1 1 12 30 8  o 27.09000 0.6211000 27.59000 0.8013000 26.59000 0.9492000 1.005000       1.242000  
1 1 1 12 30 9  o 23.18000 0.7641000 23.97000 0.8819000 22.40000 1.248000  1.568000       1.528000  
1 1 1 12 30 10 o 45.20000 0.6668000 45.63000 0.8463000 44.78000 1.031000  0.8479000      1.334000  
1 1 1 12 30 11 o 12.10000 1.491000  13.17000 1.802000  11.03000 2.375000  2.140000       2.982000  
1 1 1 12 30 12 o 47.17000 1.049000  47.35000 1.391000  46.98000 1.570000  0.3718000      2.098000  
1 1 1 12 30 13 o 26.25000 1.381000  25.59000 2.097000  26.92000 1.797000  -1.327000      2.762000  
1 1 1 12 30 14 o 27.06000 1.108000  27.84000 1.219000  26.29000 1.852000  1.551000       2.217000  
1 1 1 12 30 15 o 19.41000 1.169000  19.41000 1.169000  ?        ?         ?              ?         
1 1 1 12 30 16 o 20.29000 1.309000  21.06000 1.065000  19.52000 2.392000  1.542000       2.619000  
1 1 1 12 30 17 o 13.25000 1.701000  12.40000 1.697000  14.10000 2.948000  -1.706000      3.402000  
1 1 1 12 30 18 o 14.22000 1.530000  11.60000 1.834000  16.84000 2.449000  -5.243000      3.060000  
1 1 1 12 30 19 o 5.042000 1.698000  3.663000 1.776000  6.421000 2.896000  -2.758000      3.397000  
1 1 1 12 30 20 o 19.22000 1.316000  19.48000 1.153000  18.96000 2.366000  0.5168000      2.632000  
1 1 1 12 30 21 o 39.23000 0.9288000 39.12000 0.8521000 39.34000 1.651000  -0.2214000     1.858000  
1 1 1 12 30 22 o 13.90000 1.758000  12.67000 1.814000  15.13000 3.012000  -2.456000      3.516000  
1 1 1 12 30 23 o 10.80000 2.021000  10.68000 2.159000  10.93000 3.417000  -0.2437000     4.042000  
1 1 1 12 30 24 o 11.55000 2.014000  11.33000 2.055000  11.76000 3.465000  -0.4271000     4.028000  
1 1 1 12 30 25 f 14.18000 1.737000  13.65000 1.673000  14.72000 3.046000  -1.066000      3.475000  
1 1 1 12 30 26 o 7.491000 2.162000  5.978000 2.642000  9.004000 3.424000  -3.026000      4.325000  
1 1 1 12 30 27 o 7.457000 2.158000  7.084000 2.867000  7.829000 3.226000  -0.7441000     4.316000  
1 1 1 12 31 0  o 17.33000 1.067000  17.33000 1.067000  17.33000 1.067000  0.000000       0.000000  
1 1 1 12 31 1  o 20.83000 0.6562000 21.17000 0.9246000 20.49000 0.9313000 0.6865000      1.312000  
1 1 1 12 31 2  o 10.60000 1.217000  10.55000 1.749000  10.65000 1.692000  -0.9766000E-01 2.433000  
1 1 1 12 31 3  o 12.57000 1.032000  13.48000 1.353000  11.66000 1.559000  1.818000       2.065000  
1 1 1 12 31 4  o 29.63000 0.6210000 29.75000 0.8550000 29.52000 0.9008000 0.2339000      1.242000  
1 1 1 12 31 5  o 31.04000 0.6082000 31.51000 0.8464000 30.57000 0.8736000 0.9442000      1.216000  
1 1 1 12 31 6  o 13.48000 1.141000  13.90000 1.505000  13.05000 1.716000  0.8579000      2.283000  
1 1 1 12 31 7  o 11.00000 1.903000  11.36000 1.816000  10.64000 3.345000  0.7161000      3.806000  
1 1 1 12 31 8  o 27.02000 0.9974000 27.42000 0.9040000 26.63000 1.778000  0.7853000      1.995000  
1 1 1 12 31 9  o 31.64000 0.9414000 32.66000 0.8625000 30.62000 1.674000  2.040000       1.883000  
1 1 1 12 31 10 o 9.377000 2.113000  8.170000 2.560000  10.58000 3.363000  -2.414000      4.227000  
1 1 1 12 31 11 o 24.82000 1.150000  25.74000 1.201000  23.89000 1.961000  1.842000       2.300000  
1 1 1 12 31 12 o 21.36000 1.588000  21.92000 2.311000  20.81000 2.178000  1.109000       3.176000  
1 1 1 12 31 13 o 23.70000 1.354000  23.70000 1.354000  ?        ?         ?              ?         
1 1 1 12 31 14 o 23.08000 1.007000  23.08000 1.007000  ?        ?         ?              ?         
1 1 1 12 31 15 o 26.91000 1.031000  27.24000 0.9268000 26.58000 1.843000  0.6628000      2.063000  
1 1 1 12 31 16 o 26.83000 1.038000  26.70000 0.9402000 26.95000 1.852000  -0.2473000     2.077000  
1 1 1 12 31 17 o 6.392000 1.949000  4.530000 2.066000  8.253000 3.305000  -3.723000      3.898000  
1 1 1 12 31 18 o 15.30000 1.611000  14.66000 1.537000  15.94000 2.832000  -1.279000      3.222000  
1 1 1 12 31 19 o 18.78000 1.334000  18.12000 1.256000  19.44000 2.354000  -1.319000      2.668000  
1 1 1 12 31 20 o 13.68000 1.807000  14.33000 1.568000  13.03000 3.256000  1.299000       3.613000  
1 1 1 12 31 21 f 26.43000 1.044000  26.44000 0.9625000 26.43000 1.852000  0.1015000E-01  2.087000  
1 1 1 12 31 22 o 7.747000 2.082000  5.882000 2.393000  9.611000 3.409000  -3.729000      4.165000  
1 1 1 12 31 23 o 35.01000 0.9339000 35.10000 0.8755000 34.92000 1.650000  0.1796000      1.868000  
1 1 1 12 31 24 o 7.226000 2.049000  5.516000 2.309000  8.935000 3.386000  -3.418000      4.099000  
1 1 1 12 31 25 o 15.19000 1.895000  12.64000 2.777000  17.75000 2.579000  -5.106000      3.789000  
1 1 1 12 31 26 o 11.33000 3.545000  ?        ?         11.33000 3.545000  ?              ?         
1 1 1 12 32 0  o 30.29000 1.038000  30.29000 1.038000  30.29000 1.038000  0.000000       0.000000  
1 1 1 12 32 1  o 19.78000 0.8276000 20.16000 0.9674000 19.41000 1.343000  0.7505000      1.655000  
1 1 1 12 32 2  o 15.32000 0.9248000 14.71000 1.277000  15.93000 1.339000  -1.218000      1.850000  
1 1 1 12 32 3  o 24.44000 0.7191000 23.67000 0.8695000 25.20000 1.146000  -1.522000      1.438000  
1 1 1 12 32 4  o 13.52000 1.044000  12.87000 1.485000  14.17000 1.468000  -1.294000      2.089000  
1 1 1 12 32 5  o 8.272000 1.711000  6.717000 2.366000  9.827000 2.471000  -3.110000      3.421000  
1 1 1 12 32 6  o 31.60000 0.6726000 31.87000 0.8399000 31.32000 1.051000  0.5556000      1.345000  
1 1 1 12 32 7  o 23.78000 1.089000  23.78000 0.9704000 23.78000 1.951000  0.5322000E-02  2.179000  
1 1 1 12 32 8  f 10.21000 2.042000  10.41000 2.252000  10.01000 3.408000  0.3969000      4.085000  
1 1 1 12 32 9  o 6.611000 1.990000  5.523000 2.359000  7.699000 3.205000  -2.175000      3.980000  
1 1 1 12 32 10 o 16.80000 1.558000  15.90000 1.746000  17.69000 2.582000  -1.789000      3.117000  
1 1 1 12 32 11 o 21.65000 1.639000  22.28000 2.331000  21.02000 2.305000  1.262000       3.278000  
1 1 1 12 32 12 o 21.27000 1.139000  21.27000 1.139000  ?        ?         ?              ?         
1 1 1 12 32 13 o 21.53000 1.095000  21.53000 1.095000  ?        ?         ?              ?         
1 1 1 12 32 14 o 10.69000 2.065000  10.51000 2.104000  10.87000 3.554000  -0.3565000     4.130000  
1 1 1 12 32 15 o 18.44000 1.386000  18.28000 1.274000  18.60000 2.462000  -0.3178000     2.772000  
1 1 1 12 32 16 o 6.812000 2.005000  5.210000 2.254000  8.413000 3.317000  -3.204000      4.011000  
1 1 1 12 32 17 o 5.837000 1.848000  5.115000 2.234000  6.558000 2.944000  -1.443000      3.696000  
1 1 1 12 32 18 o 13.88000 1.797000  14.21000 1.587000  13.55000 3.224000  0.6633000      3.593000  
1 1 1 12 32 19 o 7.412000 2.046000  6.836000 2.465000  7.988000 3.267000  -1.151000      4.093000  
1 1 1 12 32 20 o 10.82000 1.979000  11.00000 2.045000  10.65000 3.389000  0.3457000      3.958000  
1 1 1 12 32 21 o 24.79000 1.080000  24.86000 1.030000  24.73000 1.898000  0.1267000      2.159000  
1 1 1 12 32 22 o 23.25000 1.152000  24.24000 1.034000  22.27000 2.059000  1.969000       2.303000  
1 1 1 12 32 23 o 9.141000 2.091000  9.706000 2.531000  8.576000 3.328000  1.130000       4.181000  
1 1 1 12 32 24 o 9.692000 2.300000  10.72000 3.123000  8.668000 3.378000  2.047000       4.600000  
1 1 1 12 32 25 o 21.15000 2.268000  ?        ?         21.15000 2.268000  ?              ?         
1 1 1 12 33 0  o 6.862000 2.968000  6.862000 2.968000  6.862000 2.968000  0.000000       0.000000  
1 1 1 12 33 1  o 14.22000 1.108000  14.19000 1.608000  14.25000 1.525000  -0.6798000E-01 2.216000  
1 1 1 12 33 2  o 24.79000 0.7826000 24.86000 1.020000  24.72000 1.187000  0.1446000      1.565000  
1 1 1 12 33 3  o 24.73000 0.8558000 22.55000 1.278000  26.91000 1.138000  -4.355000      1.712000  
1 1 1 12 33 4  o 26.83000 0.8110000 25.17000 1.187000  28.48000 1.105000  -3.315000      1.622000  
1 1 1 12 33 5  o 14.52000 1.207000  12.92000 1.684000  16.13000 1.729000  -3.215000      2.414000  
1 1 1 12 33 6  o 9.499000 1.749000  10.19000 2.103000  8.803000 2.796000  1.390000       3.498000  
1 1 1 12 33 7  o 25.02000 0.8207000 24.99000 1.107000  25.06000 1.212000  -0.7064000E-01 1.641000  
1 1 1 12 33 8  o 6.211000 1.926000  4.127000 1.987000  8.294000 3.300000  -4.167000      3.852000  
1 1 1 12 33 9  o 7.053000 2.051000  7.283000 2.757000  6.822000 3.036000  0.4606000      4.102000  
1 1 1 12 33 10 o 19.13000 1.539000  19.98000 1.588000  18.27000 2.638000  1.709000       3.079000  
1 1 1 12 33 11 o 29.96000 0.9062000 29.96000 0.9062000 ?        ?         ?              ?         
1 1 1 12 33 12 o 26.55000 1.059000  25.97000 0.9658000 27.14000 1.885000  -1.173000      2.118000  
1 1 1 12 33 13 o 10.80000 2.022000  10.82000 2.093000  10.78000 3.459000  0.3451000E-01  4.043000  
1 1 1 12 33 14 o 39.11000 0.9297000 39.07000 0.8545000 39.15000 1.651000  -0.8053000E-01 1.859000  
1 1 1 12 33 15 o 19.92000 1.337000  20.85000 1.133000  18.99000 2.421000  1.859000       2.673000  
1 1 1 12 33 16 o 9.645000 1.857000  11.71000 1.892000  7.583000 3.196000  4.124000       3.714000  
1 1 1 12 33 17 o 24.33000 1.117000  24.21000 1.016000  24.44000 1.990000  -0.2279000     2.235000  
1 1 1 12 33 18 o 9.249000 2.064000  9.293000 2.353000  9.205000 3.391000  0.8821000E-01  4.127000  
1 1 1 12 33 19 o 23.36000 1.116000  22.90000 1.057000  23.81000 1.967000  -0.9077000     2.233000  
1 1 1 12 33 20 o 18.67000 1.394000  19.02000 1.247000  18.32000 2.493000  0.6970000      2.787000  
1 1 1 12 33 21 o 9.672000 2.076000  9.910000 2.310000  9.434000 3.451000  0.4755000      4.153000  
1 1 1 12 33 22 o 11.15000 2.278000  10.40000 3.096000  11.90000 3.343000  -1.501000      4.556000  
1 1 1 12 33 23 o 10.06000 2.161000  11.86000 2.800000  8.258000 3.293000  3.599000       4.322000  
1 1 1 12 34 0  o 7.144000 2.916000  7.144000 2.916000  7.144000 2.916000  0.000000       0.000000  
1 1 1 12 34 1  o 9.460000 1.531000  11.37000 1.955000  7.548000 2.357000  3.824000       3.062000  
1 1 1 12 34 2  o 16.99000 1.054000  17.09000 1.355000  16.89000 1.614000  0.2008000      2.107000  
1 1 1 12 34 3  f 13.62000 1.418000  12.90000 2.087000  14.33000 1.921000  -1.426000      2.836000  
1 1 1 12 34 4  f 8.707000 1.915000  8.493000 2.705000  8.920000 2.711000  -0.4268000     3.830000  
1 1 1 12 34 5  f 8.337000 2.223000  7.403000 2.723000  9.271000 3.514000  -1.867000      4.446000  
1 1 1 12 34 6  o 7.031000 2.123000  6.990000 2.871000  7.073000 3.128000  -0.8331000E-01 4.246000  
1 1 1 12 34 7  o 16.99000 1.774000  17.98000 2.008000  15.99000 2.925000  1.988000       3.548000  
1 1 1 12 34 8  o 17.73000 1.960000  17.73000 2.837000  17.74000 2.704000  -0.1001000E-01 3.919000  
1 1 1 12 34 9  o 21.09000 1.687000  19.15000 2.614000  23.02000 2.132000  -3.867000      3.373000  
1 1 1 12 34 10 o 28.28000 0.9455000 28.28000 0.9455000 ?        ?         ?              ?         
1 1 1 12 34 11 o 15.27000 1.765000  16.45000 1.385000  14.10000 3.246000  2.357000       3.529000  
1 1 1 12 34 12 o 22.71000 1.160000  21.85000 1.077000  23.57000 2.054000  -1.727000      2.320000  
1 1 1 12 34 13 o 10.04000 2.097000  8.897000 2.399000  11.19000 3.441000  -2.293000      4.195000  
1 1 1 12 34 14 f 12.70000 1.824000  11.67000 1.965000  13.74000 3.074000  -2.067000      3.649000  
1 1 1 12 34 15 o 11.86000 1.955000  13.34000 1.685000  10.37000 3.529000  2.971000       3.911000  
1 1 1 12 34 16 o 14.19000 1.753000  13.09000 1.718000  15.29000 3.056000  -2.203000      3.506000  
1 1 1 12 34 17 o 21.21000 1.251000  21.68000 1.126000  20.74000 2.233000  0.9353000      2.501000  
1 1 1 12 34 18 o 10.08000 2.042000  10.57000 2.166000  9.592000 3.462000  0.9787000      4.084000  
1 1 1 12 34 19 o 12.90000 1.885000  13.14000 1.750000  12.66000 3.340000  0.4788000      3.770000  
1 1 1 12 34 20 f 8.249000 2.127000  8.518000 2.730000  7.980000 3.262000  0.5377000      4.254000  
1 1 1 12 34 21 o 7.013000 2.139000  6.928000 2.951000  7.097000 3.096000  -0.1683000     4.277000  
1 1 1 12 34 22 o 10.65000 3.494000  ?        ?         10.65000 3.494000  ?              ?         
1 1 1 12 35 0  o 7.789000 3.738000  7.789000 3.738000  7.789000 3.738000  0.000000       0.000000  
1 1 1 12 35 1  o 6.784000 2.546000  6.784000 2.546000  ?        ?         ?              ?         
1 1 1 12 35 2  o 4.901000 2.231000  4.901000 2.231000  ?        ?         ?              ?         
1 1 1 12 35 3  o 6.683000 1.970000  6.763000 2.592000  6.604000 2.968000  0.1593000      3.940000  
1 1 1 12 35 4  o 14.69000 1.751000  13.27000 2.099000  16.10000 2.803000  -2.832000      3.502000  
1 1 1 12 35 5  o 8.536000 2.289000  7.397000 2.999000  9.674000 3.458000  -2.277000      4.577000  
1 1 1 12 35 6  o 28.27000 1.189000  27.50000 1.582000  29.04000 1.775000  -1.538000      2.378000  
1 1 1 12 35 7  o 6.824000 2.150000  6.306000 2.911000  7.341000 3.164000  -1.035000      4.300000  
1 1 1 12 35 8  o 11.38000 2.525000  11.78000 3.653000  10.98000 3.486000  0.7944000      5.050000  
1 1 1 12 35 9  o 9.626000 2.829000  9.626000 2.829000  ?        ?         ?              ?         
1 1 1 12 35 10 o 20.39000 1.393000  20.64000 1.481000  20.13000 2.360000  0.5146000      2.786000  
1 1 1 12 35 11 o 13.90000 1.847000  11.74000 2.474000  16.06000 2.742000  -4.321000      3.693000  
1 1 1 12 35 12 o 10.93000 2.148000  11.61000 2.476000  10.25000 3.510000  1.359000       4.296000  
1 1 1 12 35 13 o 6.960000 2.084000  5.776000 2.509000  8.143000 3.327000  -2.367000      4.167000  
1 1 1 12 35 14 o 7.120000 2.083000  5.444000 2.432000  8.796000 3.382000  -3.352000      4.165000  
1 1 1 12 35 15 o 10.02000 2.160000  10.73000 2.633000  9.311000 3.426000  1.419000       4.321000  
1 1 1 12 35 16 o 10.73000 2.080000  10.56000 2.297000  10.89000 3.467000  -0.3346000     4.159000  
1 1 1 12 35 17 o 7.006000 2.087000  6.403000 2.644000  7.610000 3.229000  -1.207000      4.173000  
1 1 1 12 35 18 o 6.574000 1.979000  6.958000 2.739000  6.191000 2.858000  0.7670000      3.958000  
1 1 1 12 35 19 f 9.841000 2.308000  7.685000 3.109000  12.00000 3.411000  -4.312000      4.615000  
1 1 1 12 35 20 o 8.641000 2.332000  8.449000 3.224000  8.833000 3.371000  -0.3835000     4.664000  
1 1 1 12 35 21 o 14.71000 2.972000  ?        ?         14.71000 2.972000  ?              ?         
1 1 1 12 36 5  o 14.95000 2.683000  14.95000 2.683000  ?        ?         ?              ?         
1 1 1 12 36 6  o 5.865000 2.666000  5.865000 2.666000  ?        ?         ?              ?         
1 1 1 12 36 7  o 16.43000 1.712000  16.43000 1.712000  ?        ?         ?              ?         
1 1 1 12 36 8  o 8.432000 2.814000  8.432000 2.814000  ?        ?         ?              ?         
1 1 1 12 36 9  o 10.87000 2.144000  11.25000 2.534000  10.49000 3.459000  0.7554000      4.288000  
1 1 1 12 36 10 o 7.565000 2.116000  6.167000 2.606000  8.962000 3.333000  -2.795000      4.231000  
1 1 1 12 36 11 o 19.93000 1.380000  21.33000 1.458000  18.52000 2.343000  2.809000       2.760000  
1 1 1 12 36 12 o 6.464000 1.984000  6.154000 2.622000  6.775000 2.979000  -0.6215000     3.968000  
1 1 1 12 36 13 o 7.385000 2.120000  6.224000 2.628000  8.545000 3.328000  -2.321000      4.241000  
1 1 1 12 36 14 o 8.248000 2.152000  8.692000 2.858000  7.803000 3.217000  0.8890000      4.304000  
1 1 1 12 36 15 o 18.30000 1.505000  20.27000 1.558000  16.32000 2.576000  3.953000       3.010000  
1 1 1 12 36 16 o 15.66000 1.642000  14.94000 2.171000  16.39000 2.464000  -1.450000      3.284000  
1 1 1 12 36 17 f 11.78000 2.363000  11.00000 3.465000  12.56000 3.213000  -1.567000      4.725000  
1 1 1 12 36 18 o 19.03000 1.683000  20.95000 2.306000  17.11000 2.452000  3.841000       3.366000  
1 1 1 12 36 19 o 10.91000 3.288000  ?        ?         10.91000 3.288000  ?              ?         
1 1 1 12 37 10 o 8.250000 3.297000  8.250000 3.297000  ?        ?         ?              ?         
1 1 1 12 37 11 o 6.086000 2.615000  6.086000 2.615000  ?        ?         ?              ?         
1 1 1 12 37 12 o 4.664000 2.232000  4.664000 2.232000  ?        ?         ?              ?         
1 1 1 12 37 13 o 20.45000 1.310000  19.57000 1.736000  21.34000 1.962000  -1.769000      2.620000  
1 1 1 12 37 14 o 13.51000 2.277000  14.36000 3.264000  12.66000 3.177000  1.691000       4.555000  
1 1 1 12 37 15 o 16.41000 1.913000  17.72000 2.767000  15.10000 2.643000  2.619000       3.826000  
1 1 1 12 37 16 f 16.17000 2.038000  19.60000 2.503000  12.73000 3.217000  6.879000       4.076000  
1 1 1 12 37 17 o 11.50000 2.437000  11.06000 3.607000  11.93000 3.277000  -0.8678000     4.873000  
1 1 1 13 0  1  o 127.3000 2.153000  127.3000 2.153000  127.3000 2.153000  0.000000       0.000000  
1 1 1 13 0  2  o 252.1000 2.960000  252.1000 2.960000  252.1000 2.960000  0.000000       0.000000  
1 1 1 13 0  3  o 175.8000 2.939000  175.8000 2.939000  175.8000 2.939000  0.000000       0.000000  
1 1 1 13 0  5  o 53.91000 1.099000  53.91000 1.099000  53.91000 1.099000  0.000000       0.000000  
1 1 1 13 0  6  o 204.8000 2.412000  204.8000 2.412000  204.8000 2.412000  0.000000       0.000000  
1 1 1 13 0  8  f 124.4000 1.491000  124.4000 1.491000  124.4000 1.491000  0.000000       0.000000  
1 1 1 13 0  9  o 26.29000 1.215000  26.29000 1.215000  26.29000 1.215000  0.000000       0.000000  
1 1 1 13 0  10 o 5.017000 2.737000  5.017000 2.737000  5.017000 2.737000  0.000000       0.000000  
1 1 1 13 0  11 o 108.2000 1.309000  108.2000 1.309000  108.2000 1.309000  0.000000       0.000000  
1 1 1 13 0  12 o 18.41000 1.314000  18.41000 1.314000  18.41000 1.314000  0.000000       0.000000  
1 1 1 13 0  13 o 22.75000 0.9180000 22.75000 0.9180000 22.75000 0.9180000 0.000000       0.000000  
1 1 1 13 0  14 o 33.07000 0.7548000 33.07000 0.7548000 33.07000 0.7548000 0.000000       0.000000  
1 1 1 13 0  15 o 152.7000 1.812000  152.7000 1.812000  152.7000 1.812000  0.000000       0.000000  
1 1 1 13 0  16 o 107.4000 1.304000  107.4000 1.304000  107.4000 1.304000  0.000000       0.000000  
1 1 1 13 0  17 o 110.5000 1.342000  110.5000 1.342000  110.5000 1.342000  0.000000       0.000000  
1 1 1 13 0  18 o 90.11000 1.606000  90.11000 1.606000  90.11000 1.606000  0.000000       0.000000  
1 1 1 13 0  20 f 63.28000 1.254000  63.28000 1.254000  63.28000 1.254000  0.000000       0.000000  
1 1 1 13 0  21 o 4.447000 2.734000  4.447000 2.734000  4.447000 2.734000  0.000000       0.000000  
1 1 1 13 0  22 o 39.95000 0.7872000 39.95000 0.7872000 39.95000 0.7872000 0.000000       0.000000  
1 1 1 13 0  23 o 74.02000 1.358000  74.02000 1.358000  74.02000 1.358000  0.000000       0.000000  
1 1 1 13 0  24 o 40.73000 1.059000  40.73000 1.059000  40.73000 1.059000  0.000000       0.000000  
1 1 1 13 0  25 o 82.65000 1.220000  82.65000 1.220000  82.65000 1.220000  0.000000       0.000000  
1 1 1 13 0  26 o 94.90000 1.178000  94.90000 1.178000  94.90000 1.178000  0.000000       0.000000  
1 1 1 13 0  27 o 40.91000 1.092000  40.91000 1.092000  40.91000 1.092000  0.000000       0.000000  
1 1 1 13 0  28 o 120.8000 1.460000  120.8000 1.460000  120.8000 1.460000  0.000000       0.000000  
1 1 1 13 0  29 o 3.135000 2.146000  3.135000 2.146000  3.135000 2.146000  0.000000       0.000000  
1 1 1 13 0  30 o 2.973000 2.016000  2.973000 2.016000  2.973000 2.016000  0.000000       0.000000  
1 1 1 13 0  31 o 6.795000 2.643000  6.795000 2.643000  6.795000 2.643000  0.000000       0.000000  
1 1 1 13 0  32 o 35.76000 0.8670000 35.76000 0.8670000 35.76000 0.8670000 0.000000       0.000000  
1 1 1 13 0  33 o 81.66000 1.029000  81.66000 1.029000  81.66000 1.029000  0.000000       0.000000  
1 1 1 13 0  34 o 39.55000 0.8489000 39.55000 0.8489000 39.55000 0.8489000 0.000000       0.000000  
1 1 1 13 0  35 o 72.44000 0.9372000 72.44000 0.9372000 72.44000 0.9372000 0.000000       0.000000  
1 1 1 13 0  36 o 31.08000 0.7530000 31.08000 0.7530000 31.08000 0.7530000 0.000000       0.000000  
1 1 1 13 0  37 o 31.24000 0.7513000 31.24000 0.7513000 31.24000 0.7513000 0.000000       0.000000  
1 1 1 13 0  38 o 42.96000 0.7393000 42.96000 0.7393000 42.96000 0.7393000 0.000000       0.000000  
1 1 1 13 0  39 o 27.68000 0.9742000 27.68000 0.9742000 27.68000 0.9742000 0.000000       0.000000  
1 1 1 13 0  40 o 26.17000 0.8392000 26.17000 0.8392000 26.17000 0.8392000 0.000000       0.000000  
1 1 1 13 0  41 o 27.34000 0.8443000 27.34000 0.8443000 27.34000 0.8443000 0.000000       0.000000  
1 1 1 13 0  42 o 13.77000 2.125000  13.77000 2.125000  13.77000 2.125000  0.000000       0.000000  
1 1 1 13 0  43 o 18.32000 1.287000  18.32000 1.287000  18.32000 1.287000  0.000000       0.000000  
1 1 1 13 0  44 o 12.11000 2.101000  12.11000 2.101000  12.11000 2.101000  0.000000       0.000000  
1 1 1 13 0  45 o 15.04000 2.151000  15.04000 2.151000  15.04000 2.151000  0.000000       0.000000  
1 1 1 13 0  46 o 5.205000 2.814000  5.205000 2.814000  5.205000 2.814000  0.000000       0.000000  
1 1 1 13 0  47 o 23.67000 0.9815000 23.67000 0.9815000 23.67000 0.9815000 0.000000       0.000000  
1 1 1 13 0  48 o 5.450000 2.881000  5.450000 2.881000  5.450000 2.881000  0.000000       0.000000  
1 1 1 13 0  49 o 28.55000 0.8994000 28.55000 0.8994000 28.55000 0.8994000 0.000000       0.000000  
1 1 1 13 0  50 o 20.01000 1.164000  20.01000 1.164000  20.01000 1.164000  0.000000       0.000000  
1 1 1 13 0  51 o 31.59000 0.8771000 31.59000 0.8771000 31.59000 0.8771000 0.000000       0.000000  
1 1 1 13 0  52 o 24.99000 1.023000  24.99000 1.023000  24.99000 1.023000  0.000000       0.000000  
1 1 1 13 0  53 o 35.03000 0.8761000 35.03000 0.8761000 35.03000 0.8761000 0.000000       0.000000  
1 1 1 13 0  54 o 42.24000 0.8520000 42.24000 0.8520000 42.24000 0.8520000 0.000000       0.000000  
1 1 1 13 0  55 o 5.075000 3.087000  5.075000 3.087000  5.075000 3.087000  0.000000       0.000000  
1 1 1 13 0  56 o 12.12000 3.168000  12.12000 3.168000  12.12000 3.168000  0.000000       0.000000  
1 1 1 13 1  0  o 269.8000 3.167000  269.8000 3.167000  269.8000 3.167000  0.000000       0.000000  
1 1 1 13 1  1  o 79.97000 1.011000  80.45000 1.438000  79.50000 1.421000  0.9523000      2.022000  
1 1 1 13 1  2  o 145.0000 1.318000  144.3000 1.983000  145.7000 1.735000  -1.491000      2.635000  
1 1 1 13 1  3  o 167.3000 1.400000  167.9000 1.987000  166.7000 1.973000  1.152000       2.801000  
1 1 1 13 1  4  o 64.41000 0.8612000 64.99000 1.225000  63.83000 1.211000  1.164000       1.722000  
1 1 1 13 1  5  o 60.20000 0.5883000 61.14000 0.8418000 59.26000 0.8221000 1.882000       1.177000  
1 1 1 13 1  6  o 87.08000 0.7639000 86.91000 1.078000  87.25000 1.083000  -0.3404000     1.528000  
1 1 1 13 1  7  o 95.07000 0.8240000 95.74000 1.173000  94.40000 1.158000  1.332000       1.648000  
1 1 1 13 1  8  o 68.64000 0.6401000 68.65000 0.9047000 68.63000 0.9057000 0.1599000E-01  1.280000  
1 1 1 13 1  9  o 179.9000 1.503000  180.0000 2.126000  179.8000 2.125000  0.1288000      3.006000  
1 1 1 13 1  10 o 180.9000 1.511000  180.3000 2.130000  181.6000 2.144000  -1.274000      3.022000  
1 1 1 13 1  11 o 33.05000 0.7698000 33.34000 1.088000  32.77000 1.089000  0.5686000      1.540000  
1 1 1 13 1  12 o 141.0000 1.187000  141.9000 1.689000  140.1000 1.668000  1.743000       2.374000  
1 1 1 13 1  13 o 147.1000 1.236000  147.1000 1.748000  147.1000 1.749000  -0.6374000E-01 2.472000  
1 1 1 13 1  14 o 121.9000 1.035000  122.5000 1.470000  121.3000 1.456000  1.237000       2.069000  
1 1 1 13 1  15 o 73.88000 0.6749000 75.56000 0.9695000 72.21000 0.9393000 3.345000       1.350000  
1 1 1 13 1  16 o 71.41000 0.6610000 71.01000 0.9304000 71.81000 0.9393000 -0.7991000     1.322000  
1 1 1 13 1  17 o 18.22000 1.221000  16.71000 2.139000  19.72000 1.180000  -3.010000      2.442000  
1 1 1 13 1  18 o 64.14000 1.302000  ?        ?         64.14000 1.302000  ?              ?         
1 1 1 13 1  19 o 156.8000 1.706000  157.2000 2.646000  156.5000 2.153000  0.7067000      3.411000  
1 1 1 13 1  20 o 58.31000 0.7696000 59.77000 0.9849000 56.85000 1.183000  2.926000       1.539000  
1 1 1 13 1  21 o 84.96000 0.9307000 85.28000 1.072000  84.65000 1.522000  0.6287000      1.861000  
1 1 1 13 1  22 o 35.67000 0.8139000 34.84000 0.7921000 36.49000 1.422000  -1.653000      1.628000  
1 1 1 13 1  23 o 87.53000 1.001000  87.04000 1.259000  88.01000 1.558000  -0.9690000     2.003000  
1 1 1 13 1  24 o 126.8000 1.392000  127.0000 2.157000  126.5000 1.762000  0.4474000      2.785000  
1 1 1 13 1  25 o 40.52000 0.6780000 39.40000 0.8343000 41.63000 1.069000  -2.227000      1.356000  
1 1 1 13 1  26 o 73.87000 0.7394000 72.57000 0.9488000 75.16000 1.134000  -2.592000      1.479000  
1 1 1 13 1  27 o 53.73000 0.6110000 53.31000 0.9120000 54.14000 0.8134000 -0.8333000     1.222000  
1 1 1 13 1  28 o 65.29000 0.6948000 65.90000 1.065000  64.69000 0.8926000 1.210000       1.390000  
1 1 1 13 1  29 o 64.07000 0.8038000 63.86000 1.238000  64.28000 1.026000  -0.4214000     1.608000  
1 1 1 13 1  30 o 45.72000 0.5340000 45.56000 0.7609000 45.88000 0.7494000 -0.3252000     1.068000  
1 1 1 13 1  31 o 39.25000 0.5385000 39.89000 0.7189000 38.61000 0.8018000 1.278000       1.077000  
1 1 1 13 1  32 o 55.56000 0.5591000 55.90000 0.7933000 55.22000 0.7882000 0.6744000      1.118000  
1 1 1 13 1  33 o 49.51000 0.5284000 49.94000 0.7520000 49.08000 0.7425000 0.8606000      1.057000  
1 1 1 13 1  34 o 8.362000 1.446000  8.432000 2.023000  8.291000 2.067000  0.1417000      2.892000  
1 1 1 13 1  35 o 68.93000 0.6393000 68.94000 0.9037000 68.93000 0.9044000 0.1591000E-01  1.279000  
1 1 1 13 1  36 o 62.43000 0.6001000 61.69000 0.8411000 63.17000 0.8563000 -1.484000      1.200000  
1 1 1 13 1  37 o 34.92000 0.5179000 34.62000 0.7269000 35.22000 0.7379000 -0.6007000     1.036000  
1 1 1 13 1  38 o 47.83000 0.5634000 48.36000 0.7504000 47.30000 0.8407000 1.056000       1.127000  
1 1 1 13 1  39 o 18.00000 0.7525000 18.49000 1.042000  17.52000 1.086000  0.9667000      1.505000  
1 1 1 13 1  40 o 26.45000 0.6733000 25.56000 1.072000  27.35000 0.8147000 -1.783000      1.347000  
1 1 1 13 1  41 o 15.14000 1.058000  15.08000 1.658000  15.20000 1.316000  -0.1229000     2.116000  
1 1 1 13 1  42 o 66.63000 0.7807000 66.48000 1.266000  66.79000 0.9133000 -0.3095000     1.561000  
1 1 1 13 1  43 o 23.79000 0.8126000 22.97000 1.003000  24.61000 1.279000  -1.638000      1.625000  
1 1 1 13 1  44 o 46.55000 0.7021000 46.20000 0.9560000 46.89000 1.029000  -0.6895000     1.404000  
1 1 1 13 1  45 o 32.96000 0.7259000 32.43000 1.208000  33.48000 0.8057000 -1.053000      1.452000  
1 1 1 13 1  46 o 22.73000 0.8212000 23.05000 1.091000  22.42000 1.227000  0.6302000      1.642000  
1 1 1 13 1  47 o 6.266000 1.683000  6.323000 2.387000  6.210000 2.375000  0.1137000      3.367000  
1 1 1 13 1  48 o 12.63000 1.216000  12.42000 1.773000  12.85000 1.665000  -0.4338000     2.432000  
1 1 1 13 1  49 o 14.11000 1.115000  14.63000 1.509000  13.60000 1.642000  1.032000       2.230000  
1 1 1 13 1  50 o 8.504000 1.713000  8.475000 2.461000  8.534000 2.383000  -0.5871000E-01 3.425000  
1 1 1 13 1  51 o 11.66000 1.367000  11.46000 2.012000  11.87000 1.852000  -0.4128000     2.734000  
1 1 1 13 1  52 o 12.85000 1.286000  13.69000 1.705000  12.02000 1.926000  1.670000       2.572000  
1 1 1 13 1  53 o 36.16000 0.6067000 37.04000 0.8536000 35.29000 0.8624000 1.748000       1.213000  
1 1 1 13 1  54 o 9.319000 1.870000  9.206000 2.893000  9.432000 2.371000  -0.2257000     3.741000  
1 1 1 13 1  55 o 23.68000 0.9251000 23.29000 1.521000  24.08000 1.054000  -0.7906000     1.850000  
1 1 1 13 1  56 o 22.01000 1.316000  20.43000 1.744000  23.60000 1.970000  -3.173000      2.631000  
1 1 1 13 1  57 o 13.46000 2.459000  12.51000 3.761000  14.41000 3.169000  -1.895000      4.918000  
1 1 1 13 2  0  o 81.64000 1.026000  81.64000 1.026000  81.64000 1.026000  0.000000       0.000000  
1 1 1 13 2  1  o 133.9000 1.129000  134.6000 1.604000  133.2000 1.589000  1.399000       2.258000  
1 1 1 13 2  2  o 90.43000 1.025000  92.13000 1.607000  88.73000 1.273000  3.407000       2.050000  
1 1 1 13 2  3  o 100.7000 0.8673000 101.1000 1.232000  100.3000 1.221000  0.7674000      1.735000  
1 1 1 13 2  4  o 79.93000 0.7711000 79.15000 1.159000  80.71000 1.018000  -1.554000      1.542000  
1 1 1 13 2  5  o 148.2000 1.245000  148.8000 1.767000  147.7000 1.754000  1.087000       2.489000  
1 1 1 13 2  6  o 50.41000 1.093000  ?        ?         50.41000 1.093000  ?              ?         
1 1 1 13 2  7  f 125.7000 1.065000  125.5000 1.505000  125.8000 1.508000  -0.3403000     2.130000  
1 1 1 13 2  8  o 198.8000 1.658000  200.4000 2.363000  197.1000 2.325000  3.306000       3.315000  
1 1 1 13 2  9  o 165.8000 1.389000  167.8000 1.986000  163.7000 1.941000  4.021000       2.777000  
1 1 1 13 2  10 o 38.29000 0.7538000 39.27000 1.071000  37.30000 1.061000  1.977000       1.508000  
1 1 1 13 2  11 o 192.4000 1.605000  193.5000 2.282000  191.3000 2.256000  2.227000       3.209000  
1 1 1 13 2  12 o 164.2000 1.376000  166.4000 1.971000  162.0000 1.920000  4.399000       2.751000  
1 1 1 13 2  13 o 78.98000 0.7685000 78.44000 1.159000  79.52000 1.009000  -1.085000      1.537000  
1 1 1 13 2  14 o 141.6000 1.192000  142.2000 1.693000  141.1000 1.680000  1.126000       2.385000  
1 1 1 13 2  15 o 58.77000 0.5864000 58.70000 0.8317000 58.84000 0.8271000 -0.1437000     1.173000  
1 1 1 13 2  16 f 41.82000 0.6846000 41.12000 1.135000  42.51000 0.7660000 -1.391000      1.369000  
1 1 1 13 2  17 o 145.0000 1.499000  145.2000 2.451000  144.9000 1.728000  0.2836000      2.999000  
1 1 1 13 2  18 o 103.7000 1.103000  102.6000 1.791000  104.9000 1.289000  -2.312000      2.207000  
1 1 1 13 2  19 o 35.75000 0.6782000 35.92000 0.9311000 35.57000 0.9862000 0.3533000      1.356000  
1 1 1 13 2  20 o 62.87000 0.7566000 63.27000 0.8733000 62.46000 1.236000  0.8086000      1.513000  
1 1 1 13 2  21 o 134.5000 1.608000  134.5000 1.608000  ?        ?         ?              ?         
1 1 1 13 2  22 o 78.96000 1.011000  78.96000 1.011000  ?        ?         ?              ?         
1 1 1 13 2  23 o 50.93000 0.7409000 51.17000 0.9335000 50.69000 1.151000  0.4739000      1.482000  
1 1 1 13 2  24 o 133.6000 1.222000  132.8000 1.586000  134.3000 1.860000  -1.532000      2.444000  
1 1 1 13 2  25 o 30.24000 0.7465000 29.96000 1.132000  30.52000 0.9740000 -0.5534000     1.493000  
1 1 1 13 2  26 o 54.19000 0.6595000 54.21000 0.9120000 54.17000 0.9528000 0.3823000E-01  1.319000  
1 1 1 13 2  27 o 70.53000 0.7252000 70.65000 0.9449000 70.40000 1.100000  0.2495000      1.450000  
1 1 1 13 2  28 o 76.66000 0.7089000 75.85000 0.9975000 77.47000 1.008000  -1.618000      1.418000  
1 1 1 13 2  29 o 61.56000 0.6026000 61.29000 0.8513000 61.83000 0.8530000 -0.5414000     1.205000  
1 1 1 13 2  30 o 37.30000 0.5170000 37.14000 0.7353000 37.47000 0.7268000 -0.3226000     1.034000  
1 1 1 13 2  31 o 45.35000 0.6773000 45.60000 1.044000  45.10000 0.8630000 0.4928000      1.355000  
1 1 1 13 2  32 o 51.42000 0.5747000 50.46000 0.8584000 52.37000 0.7644000 -1.912000      1.149000  
1 1 1 13 2  33 o 38.47000 0.5361000 38.17000 0.7148000 38.77000 0.7991000 -0.6066000     1.072000  
1 1 1 13 2  34 o 16.58000 0.7704000 15.68000 1.133000  17.48000 1.044000  -1.806000      1.541000  
1 1 1 13 2  35 o 43.26000 0.5112000 43.16000 0.7209000 43.37000 0.7251000 -0.2086000     1.022000  
1 1 1 13 2  36 o 54.87000 0.6094000 54.84000 0.7912000 54.89000 0.9269000 -0.4420000E-01 1.219000  
1 1 1 13 2  37 o 31.07000 0.5288000 30.70000 0.7496000 31.45000 0.7461000 -0.7568000     1.058000  
1 1 1 13 2  38 o 54.43000 0.5619000 53.98000 0.7907000 54.88000 0.7986000 -0.9021000     1.124000  
1 1 1 13 2  39 o 26.26000 0.5806000 26.06000 0.8251000 26.47000 0.8171000 -0.4064000     1.161000  
1 1 1 13 2  40 o 22.76000 0.7304000 23.06000 1.139000  22.45000 0.9143000 0.6082000      1.461000  
1 1 1 13 2  41 o 29.38000 0.6877000 29.35000 1.113000  29.40000 0.8075000 -0.4960000E-01 1.375000  
1 1 1 13 2  42 o 7.230000 1.625000  6.557000 2.306000  7.903000 2.290000  -1.345000      3.250000  
1 1 1 13 2  43 o 19.72000 1.323000  16.70000 2.244000  22.74000 1.401000  -6.043000      2.646000  
1 1 1 13 2  44 o 44.37000 0.7220000 43.89000 0.9506000 44.85000 1.087000  -0.9668000     1.444000  
1 1 1 13 2  45 o 17.57000 0.9047000 18.27000 1.209000  16.88000 1.346000  1.390000       1.809000  
1 1 1 13 2  46 o 10.48000 1.522000  8.864000 2.496000  12.10000 1.741000  -3.235000      3.044000  
1 1 1 13 2  47 o 8.761000 1.727000  6.975000 2.467000  10.55000 2.417000  -3.572000      3.454000  
1 1 1 13 2  48 o 10.08000 1.531000  10.14000 2.177000  10.03000 2.153000  0.1072000      3.062000  
1 1 1 13 2  49 o 35.48000 0.5720000 35.52000 0.8073000 35.45000 0.8105000 0.6939000E-01  1.144000  
1 1 1 13 2  50 o 10.13000 1.529000  8.940000 2.366000  11.31000 1.939000  -2.370000      3.059000  
1 1 1 13 2  51 o 33.11000 0.5964000 33.62000 0.8402000 32.60000 0.8468000 1.019000       1.193000  
1 1 1 13 2  52 o 17.97000 0.9220000 17.24000 1.356000  18.70000 1.249000  -1.461000      1.844000  
1 1 1 13 2  53 o 5.925000 1.763000  6.178000 2.621000  5.673000 2.359000  0.5052000      3.526000  
1 1 1 13 2  54 o 7.545000 1.915000  8.336000 2.905000  6.754000 2.496000  1.581000       3.830000  
1 1 1 13 2  55 o 24.21000 0.8955000 23.76000 1.484000  24.66000 1.002000  -0.9053000     1.791000  
1 1 1 13 2  56 o 10.74000 2.200000  8.072000 3.488000  13.40000 2.681000  -5.327000      4.399000  
1 1 1 13 2  57 o 9.780000 2.387000  7.880000 3.426000  11.68000 3.326000  -3.799000      4.775000  
1 1 1 13 2  58 o 7.478000 3.182000  ?        ?         7.478000 3.182000  ?              ?         
1 1 1 13 3  0  o 72.92000 0.9414000 72.92000 0.9414000 72.92000 0.9414000 0.000000       0.000000  
1 1 1 13 3  1  o 56.01000 0.7398000 52.30000 0.9014000 59.71000 1.173000  -7.404000      1.480000  
1 1 1 13 3  2  o 109.8000 1.329000  111.0000 1.899000  108.6000 1.859000  2.405000       2.657000  
1 1 1 13 3  3  o 200.1000 1.668000  199.8000 2.355000  200.3000 2.363000  -0.5330000     3.336000  
1 1 1 13 3  4  o 192.7000 1.742000  195.0000 2.662000  190.3000 2.249000  4.660000       3.485000  
1 1 1 13 3  5  o 73.56000 0.9452000 74.08000 1.345000  73.05000 1.328000  1.030000       1.890000  
1 1 1 13 3  6  o 64.39000 0.7506000 67.08000 1.242000  61.70000 0.8436000 5.372000       1.501000  
1 1 1 13 3  7  o 107.8000 0.9231000 108.8000 1.316000  106.8000 1.295000  2.024000       1.846000  
1 1 1 13 3  8  o 103.0000 0.8865000 102.4000 1.247000  103.6000 1.261000  -1.242000      1.773000  
1 1 1 13 3  9  o 47.56000 0.5264000 47.63000 0.7467000 47.48000 0.7423000 0.1537000      1.053000  
1 1 1 13 3  10 o 71.42000 0.6538000 71.54000 0.9270000 71.31000 0.9222000 0.2302000      1.308000  
1 1 1 13 3  11 o 112.5000 0.9601000 113.9000 1.374000  111.1000 1.341000  2.779000       1.920000  
1 1 1 13 3  12 o 99.84000 0.8622000 99.82000 1.219000  99.85000 1.220000  -0.3116000E-01 1.724000  
1 1 1 13 3  13 o 67.72000 0.6356000 67.94000 0.9022000 67.51000 0.8955000 0.4288000      1.271000  
1 1 1 13 3  14 o 59.88000 0.5911000 59.79000 0.8368000 59.96000 0.8350000 -0.1658000     1.182000  
1 1 1 13 3  15 o 108.7000 1.143000  108.0000 1.859000  109.5000 1.330000  -1.558000      2.286000  
1 1 1 13 3  16 o 86.58000 0.9438000 86.35000 1.540000  86.81000 1.091000  -0.4574000     1.888000  
1 1 1 13 3  17 o 157.9000 1.625000  157.2000 2.648000  158.7000 1.886000  -1.503000      3.250000  
1 1 1 13 3  18 o 100.6000 1.016000  100.7000 1.440000  100.5000 1.435000  0.2722000      2.033000  
1 1 1 13 3  19 o 125.5000 1.067000  125.8000 1.511000  125.2000 1.506000  0.6458000      2.133000  
1 1 1 13 3  20 o 75.93000 0.9873000 75.93000 0.9873000 ?        ?         ?              ?         
1 1 1 13 3  21 o 52.35000 0.8027000 52.35000 0.8027000 ?        ?         ?              ?         
1 1 1 13 3  22 o 47.17000 0.8751000 47.17000 0.8751000 ?        ?         ?              ?         
1 1 1 13 3  23 o 60.86000 0.7298000 59.96000 0.8277000 61.76000 1.202000  -1.795000      1.460000  
1 1 1 13 3  24 o 74.27000 0.8329000 74.00000 0.9637000 74.54000 1.359000  -0.5336000     1.666000  
1 1 1 13 3  25 o 64.31000 0.6706000 64.21000 0.8640000 64.40000 1.026000  -0.1843000     1.341000  
1 1 1 13 3  26 o 21.97000 0.8137000 20.96000 1.138000  22.97000 1.163000  -2.008000      1.627000  
1 1 1 13 3  27 o 53.03000 0.6797000 53.76000 0.9482000 52.30000 0.9742000 1.462000       1.359000  
1 1 1 13 3  28 o 52.83000 0.6332000 52.63000 0.8200000 53.02000 0.9652000 -0.3937000     1.266000  
1 1 1 13 3  29 o 57.02000 0.6800000 56.68000 0.9611000 57.36000 0.9621000 -0.6780000     1.360000  
1 1 1 13 3  30 o 33.65000 0.6054000 35.19000 0.8235000 32.11000 0.8878000 3.081000       1.211000  
1 1 1 13 3  31 o 40.39000 0.5070000 40.51000 0.7201000 40.27000 0.7139000 0.2393000      1.014000  
1 1 1 13 3  32 o 58.97000 0.5769000 58.34000 0.8105000 59.61000 0.8211000 -1.276000      1.154000  
1 1 1 13 3  33 o 44.98000 0.5704000 44.52000 0.8780000 45.43000 0.7285000 -0.9189000     1.141000  
1 1 1 13 3  34 o 13.31000 1.097000  12.56000 1.539000  14.05000 1.565000  -1.489000      2.195000  
1 1 1 13 3  35 o 66.62000 0.6742000 66.67000 0.8867000 66.56000 1.016000  0.1172000      1.348000  
1 1 1 13 3  36 o 38.89000 0.5187000 38.70000 0.7336000 39.07000 0.7335000 -0.3717000     1.037000  
1 1 1 13 3  37 f 19.78000 0.6841000 19.48000 0.9909000 20.08000 0.9433000 -0.5965000     1.368000  
1 1 1 13 3  38 o 6.743000 1.577000  7.280000 2.223000  6.207000 2.237000  1.072000       3.154000  
1 1 1 13 3  39 o 28.07000 0.6333000 29.17000 0.9714000 26.97000 0.8128000 2.205000       1.267000  
1 1 1 13 3  40 o 56.49000 0.7013000 56.40000 1.142000  56.58000 0.8143000 -0.1798000     1.403000  
1 1 1 13 3  41 o 24.56000 0.6245000 24.00000 0.9058000 25.13000 0.8599000 -1.131000      1.249000  
1 1 1 13 3  42 o 41.76000 0.6240000 41.61000 0.8970000 41.91000 0.8676000 -0.2965000     1.248000  
1 1 1 13 3  43 o 21.68000 0.9984000 21.84000 1.731000  21.51000 0.9957000 0.3338000      1.997000  
1 1 1 13 3  44 o 22.28000 0.7832000 21.77000 0.9842000 22.79000 1.219000  -1.021000      1.566000  
1 1 1 13 3  45 f 11.73000 1.646000  10.35000 2.455000  13.11000 2.192000  -2.760000      3.291000  
1 1 1 13 3  46 o 17.12000 0.8998000 16.34000 1.281000  17.89000 1.264000  -1.542000      1.800000  
1 1 1 13 3  47 o 39.60000 0.7602000 40.22000 1.171000  38.99000 0.9696000 1.229000       1.520000  
1 1 1 13 3  48 o 16.51000 1.070000  16.25000 1.419000  16.77000 1.601000  -0.5181000     2.140000  
1 1 1 13 3  49 o 31.18000 0.6045000 31.16000 0.8582000 31.20000 0.8516000 -0.4556000E-01 1.209000  
1 1 1 13 3  50 o 18.81000 0.8572000 18.76000 1.232000  18.85000 1.192000  -0.9165000E-01 1.714000  
1 1 1 13 3  51 o 24.02000 0.7181000 23.93000 1.024000  24.10000 1.007000  -0.1696000     1.436000  
1 1 1 13 3  52 o 16.78000 1.005000  16.19000 1.483000  17.38000 1.358000  -1.186000      2.011000  
1 1 1 13 3  53 o 18.15000 1.110000  18.22000 1.804000  18.07000 1.294000  0.1518000      2.220000  
1 1 1 13 3  54 o 9.757000 1.866000  9.967000 2.894000  9.548000 2.356000  0.4185000      3.732000  
1 1 1 13 3  55 o 14.16000 2.056000  11.42000 3.801000  16.91000 1.570000  -5.493000      4.113000  
1 1 1 13 3  56 o 22.07000 1.523000  19.68000 2.808000  24.45000 1.178000  -4.773000      3.045000  
1 1 1 13 3  57 o 7.708000 2.230000  7.747000 3.337000  7.669000 2.959000  0.7794000E-01  4.460000  
1 1 1 13 3  58 o 7.559000 2.241000  6.316000 2.961000  8.803000 3.364000  -2.487000      4.481000  
1 1 1 13 4  0  f 71.18000 1.309000  71.18000 1.309000  71.18000 1.309000  0.000000       0.000000  
1 1 1 13 4  1  o 198.8000 2.053000  193.0000 2.281000  204.6000 3.415000  -11.61000      4.106000  
1 1 1 13 4  2  o 190.5000 1.721000  192.4000 2.627000  188.6000 2.225000  3.772000       3.443000  
1 1 1 13 4  3  o 94.81000 1.163000  94.57000 1.643000  95.06000 1.647000  -0.4842000     2.326000  
1 1 1 13 4  4  o 67.99000 0.7339000 67.40000 1.030000  68.58000 1.045000  -1.177000      1.468000  
1 1 1 13 4  5  o 164.4000 1.376000  164.3000 1.944000  164.5000 1.948000  -0.2568000     2.752000  
1 1 1 13 4  6  o 109.3000 1.203000  111.3000 1.556000  107.4000 1.836000  3.926000       2.407000  
1 1 1 13 4  7  o 64.72000 0.7082000 64.23000 0.9978000 65.22000 1.005000  -0.9933000     1.416000  
1 1 1 13 4  8  o 54.08000 0.5533000 53.84000 0.7829000 54.31000 0.7821000 -0.4664000     1.107000  
1 1 1 13 4  9  o 80.36000 0.7164000 81.12000 1.021000  79.60000 1.005000  1.518000       1.433000  
1 1 1 13 4  10 o 73.90000 0.6711000 74.06000 0.9515000 73.75000 0.9467000 0.3098000      1.342000  
1 1 1 13 4  11 o 125.9000 1.066000  125.8000 1.505000  126.1000 1.509000  -0.3367000     2.131000  
1 1 1 13 4  12 o 65.95000 0.6769000 65.10000 1.019000  66.81000 0.8913000 -1.704000      1.354000  
1 1 1 13 4  13 o 151.8000 1.275000  152.5000 1.811000  151.2000 1.797000  1.335000       2.551000  
1 1 1 13 4  14 f 58.94000 0.7755000 58.48000 1.204000  59.40000 0.9776000 -0.9163000     1.551000  
1 1 1 13 4  15 o 130.8000 1.356000  130.3000 2.210000  131.3000 1.572000  -1.031000      2.712000  
1 1 1 13 4  16 o 143.7000 1.488000  144.3000 2.439000  143.0000 1.707000  1.294000       2.977000  
1 1 1 13 4  17 o 92.02000 0.9964000 90.59000 1.617000  93.45000 1.165000  -2.853000      1.993000  
1 1 1 13 4  18 o 54.22000 0.6297000 53.09000 0.8259000 55.34000 0.9507000 -2.255000      1.259000  
1 1 1 13 4  19 f 41.04000 0.6750000 41.93000 0.7830000 40.16000 1.100000  1.772000       1.350000  
1 1 1 13 4  20 o 152.7000 1.660000  152.1000 2.087000  153.3000 2.581000  -1.149000      3.320000  
1 1 1 13 4  21 o 71.33000 1.104000  71.43000 1.080000  71.23000 1.926000  0.1950000      2.208000  
1 1 1 13 4  22 o 29.03000 1.002000  27.82000 0.9036000 30.23000 1.789000  -2.411000      2.004000  
1 1 1 13 4  23 o 59.83000 0.9373000 58.86000 0.7365000 60.80000 1.724000  -1.939000      1.875000  
1 1 1 13 4  24 o 70.48000 0.7698000 71.28000 0.8333000 69.67000 1.294000  1.613000       1.540000  
1 1 1 13 4  25 o 30.17000 0.6763000 29.90000 0.7371000 30.44000 1.134000  -0.5412000     1.353000  
1 1 1 13 4  26 o 133.4000 1.308000  132.2000 1.828000  134.7000 1.872000  -2.551000      2.616000  
1 1 1 13 4  27 o 58.21000 0.6965000 58.80000 0.9685000 57.63000 1.001000  1.177000       1.393000  
1 1 1 13 4  28 o 83.79000 0.8672000 82.96000 1.207000  84.61000 1.245000  -1.656000      1.734000  
1 1 1 13 4  29 o 88.90000 0.8505000 88.82000 1.108000  88.97000 1.291000  -0.1491000     1.701000  
1 1 1 13 4  30 o 24.82000 0.5830000 24.63000 0.8411000 25.00000 0.8075000 -0.3711000     1.166000  
1 1 1 13 4  31 o 52.72000 0.5478000 52.76000 0.7734000 52.69000 0.7760000 0.6865000E-01  1.096000  
1 1 1 13 4  32 o 35.98000 0.5567000 35.38000 0.7163000 36.58000 0.8523000 -1.205000      1.113000  
1 1 1 13 4  33 o 44.34000 0.5115000 43.84000 0.7177000 44.83000 0.7291000 -0.9891000     1.023000  
1 1 1 13 4  34 o 38.52000 0.5043000 38.45000 0.7169000 38.59000 0.7096000 -0.1325000     1.009000  
1 1 1 13 4  35 o 20.37000 0.7444000 19.87000 1.184000  20.88000 0.9018000 -1.013000      1.489000  
1 1 1 13 4  36 o 12.13000 1.271000  12.44000 2.047000  11.81000 1.506000  0.6370000      2.541000  
1 1 1 13 4  37 o 75.79000 0.7423000 76.26000 0.9817000 75.32000 1.114000  0.9427000      1.485000  
1 1 1 13 4  38 o 15.22000 0.9869000 15.71000 1.521000  14.73000 1.258000  0.9754000      1.974000  
1 1 1 13 4  39 o 5.122000 1.581000  6.214000 2.555000  4.029000 1.863000  2.185000       3.162000  
1 1 1 13 4  40 o 33.00000 0.5391000 32.72000 0.7711000 33.27000 0.7536000 -0.5456000     1.078000  
1 1 1 13 4  41 o 23.24000 0.7471000 23.83000 1.093000  22.65000 1.019000  1.185000       1.494000  
1 1 1 13 4  42 o 37.38000 0.6284000 37.77000 0.9122000 37.00000 0.8646000 0.7635000      1.257000  
1 1 1 13 4  43 o 21.13000 0.7000000 20.92000 1.000000  21.34000 0.9792000 -0.4207000     1.400000  
1 1 1 13 4  44 o 24.03000 0.6666000 23.55000 0.9613000 24.51000 0.9238000 -0.9585000     1.333000  
1 1 1 13 4  45 o 35.79000 0.6124000 35.23000 0.7827000 36.35000 0.9421000 -1.118000      1.225000  
1 1 1 13 4  46 o 9.268000 1.569000  8.380000 2.321000  10.16000 2.113000  -1.777000      3.139000  
1 1 1 13 4  47 o 18.62000 0.9685000 18.63000 1.485000  18.62000 1.244000  0.9085000E-02  1.937000  
1 1 1 13 4  48 o 31.34000 0.6920000 30.58000 0.9446000 32.10000 1.012000  -1.522000      1.384000  
1 1 1 13 4  49 o 18.09000 0.9686000 17.99000 1.227000  18.19000 1.499000  -0.2014000     1.937000  
1 1 1 13 4  50 o 7.325000 1.729000  7.736000 2.440000  6.914000 2.450000  0.8220000      3.458000  
1 1 1 13 4  51 o 12.96000 1.255000  13.45000 1.737000  12.48000 1.813000  0.9615000      2.510000  
1 1 1 13 4  52 o 12.77000 1.495000  12.81000 2.353000  12.72000 1.846000  0.8740000E-01  2.991000  
1 1 1 13 4  53 o 19.70000 1.039000  20.14000 1.676000  19.26000 1.227000  0.8878000      2.077000  
1 1 1 13 4  54 o 15.50000 1.957000  14.65000 3.569000  16.34000 1.609000  -1.690000      3.915000  
1 1 1 13 4  55 o 17.22000 1.747000  18.47000 3.081000  15.96000 1.646000  2.505000       3.493000  
1 1 1 13 4  56 o 22.71000 1.373000  23.35000 2.466000  22.06000 1.209000  1.283000       2.746000  
1 1 1 13 4  57 o 6.944000 2.074000  7.477000 3.233000  6.412000 2.601000  1.065000       4.149000  
1 1 1 13 4  58 o 21.74000 1.661000  20.43000 2.607000  23.06000 2.059000  -2.630000      3.322000  
1 1 1 13 5  0  o 158.6000 1.881000  158.6000 1.881000  158.6000 1.881000  0.000000       0.000000  
1 1 1 13 5  1  o 120.4000 1.023000  120.6000 1.451000  120.2000 1.443000  0.4334000      2.046000  
1 1 1 13 5  2  o 128.1000 1.083000  127.7000 1.527000  128.4000 1.536000  -0.7769000     2.166000  
1 1 1 13 5  3  o 81.13000 0.7810000 80.54000 1.172000  81.72000 1.032000  -1.187000      1.562000  
1 1 1 13 5  4  o 160.6000 1.346000  161.6000 1.913000  159.7000 1.893000  1.899000       2.691000  
1 1 1 13 5  5  o 88.14000 1.098000  81.40000 1.449000  94.87000 1.649000  -13.46000      2.196000  
1 1 1 13 5  6  o 81.58000 0.7255000 81.13000 1.023000  82.03000 1.029000  -0.9007000     1.451000  
1 1 1 13 5  7  o 27.42000 0.6824000 27.12000 0.9855000 27.72000 0.9442000 -0.6076000     1.365000  
1 1 1 13 5  8  o 39.26000 0.5148000 39.14000 0.7233000 39.37000 0.7328000 -0.2252000     1.030000  
1 1 1 13 5  9  o 29.10000 0.5662000 29.85000 0.7855000 28.36000 0.8156000 1.495000       1.132000  
1 1 1 13 5  10 o 98.53000 0.8514000 97.27000 1.189000  99.79000 1.219000  -2.520000      1.703000  
1 1 1 13 5  11 o 70.85000 0.6540000 70.40000 0.9215000 71.30000 0.9283000 -0.8946000     1.308000  
1 1 1 13 5  12 o 129.8000 1.098000  130.1000 1.555000  129.6000 1.551000  0.4600000      2.197000  
1 1 1 13 5  13 o 215.7000 2.207000  216.0000 3.611000  215.4000 2.540000  0.5981000      4.415000  
1 1 1 13 5  14 f 34.24000 0.7733000 34.98000 1.220000  33.51000 0.9506000 1.466000       1.547000  
1 1 1 13 5  15 o 188.6000 1.937000  189.8000 3.179000  187.4000 2.214000  2.418000       3.874000  
1 1 1 13 5  16 f 173.1000 1.676000  173.0000 2.371000  173.2000 2.369000  -0.2673000     3.351000  
1 1 1 13 5  17 o 77.87000 0.7784000 76.70000 1.173000  79.04000 1.024000  -2.340000      1.557000  
1 1 1 13 5  18 o 55.21000 0.7436000 55.91000 0.9461000 54.50000 1.147000  1.411000       1.487000  
1 1 1 13 5  19 o 52.27000 0.6899000 52.63000 0.8156000 51.90000 1.113000  0.7313000      1.380000  
1 1 1 13 5  20 o 86.64000 0.9419000 86.20000 1.085000  87.07000 1.540000  -0.8652000     1.884000  
1 1 1 13 5  21 o 76.44000 0.7212000 76.07000 0.8741000 76.81000 1.147000  -0.7440000     1.442000  
1 1 1 13 5  22 o 120.5000 1.228000  118.4000 1.276000  122.6000 2.097000  -4.146000      2.455000  
1 1 1 13 5  23 o 126.2000 1.672000  125.9000 1.350000  126.4000 3.058000  -0.5333000     3.343000  
1 1 1 13 5  24 o 71.86000 1.035000  73.08000 0.8512000 70.64000 1.888000  2.433000       2.071000  
1 1 1 13 5  25 o 58.75000 0.6978000 58.29000 0.7456000 59.21000 1.180000  -0.9176000     1.396000  
1 1 1 13 5  26 o 93.14000 0.9742000 92.06000 1.026000  94.22000 1.656000  -2.156000      1.948000  
1 1 1 13 5  27 o 29.05000 0.7568000 27.20000 1.253000  30.91000 0.8498000 -3.716000      1.514000  
1 1 1 13 5  28 o 105.6000 1.054000  105.0000 1.477000  106.1000 1.505000  -1.123000      2.108000  
1 1 1 13 5  29 o 87.11000 0.9540000 88.10000 1.104000  86.13000 1.556000  1.972000       1.908000  
1 1 1 13 5  30 o 34.54000 0.5591000 34.60000 0.7148000 34.49000 0.8598000 0.1037000      1.118000  
1 1 1 13 5  31 o 49.59000 0.5251000 49.28000 0.7395000 49.91000 0.7458000 -0.6273000     1.050000  
1 1 1 13 5  32 o 44.86000 0.5118000 44.31000 0.7248000 45.41000 0.7228000 -1.094000      1.024000  
1 1 1 13 5  33 o 11.88000 1.028000  12.01000 1.449000  11.74000 1.460000  0.2707000      2.057000  
1 1 1 13 5  34 o 15.84000 0.7834000 15.86000 1.126000  15.83000 1.089000  0.2256000E-01  1.567000  
1 1 1 13 5  35 o 6.123000 1.509000  6.988000 2.189000  5.258000 2.076000  1.730000       3.017000  
1 1 1 13 5  36 o 35.27000 0.5130000 34.90000 0.7310000 35.63000 0.7199000 -0.7273000     1.026000  
1 1 1 13 5  37 o 53.15000 0.6140000 52.45000 0.9417000 53.84000 0.7880000 -1.391000      1.228000  
1 1 1 13 5  38 o 24.97000 1.131000  23.46000 2.115000  26.49000 0.8018000 -3.034000      2.261000  
1 1 1 13 5  39 o 46.82000 0.6023000 46.80000 0.8474000 46.85000 0.8561000 -0.4767000E-01 1.205000  
1 1 1 13 5  40 o 32.69000 0.6326000 33.42000 0.9333000 31.96000 0.8544000 1.465000       1.265000  
1 1 1 13 5  41 o 12.75000 1.284000  11.67000 2.059000  13.84000 1.533000  -2.163000      2.567000  
1 1 1 13 5  42 o 30.60000 0.5623000 30.80000 0.7996000 30.39000 0.7908000 0.4165000      1.125000  
1 1 1 13 5  43 f 32.93000 0.5575000 32.87000 0.7915000 32.98000 0.7854000 -0.1043000     1.115000  
1 1 1 13 5  44 o 27.17000 0.6155000 26.54000 0.8842000 27.81000 0.8564000 -1.274000      1.231000  
1 1 1 13 5  45 o 13.98000 1.038000  14.38000 1.422000  13.57000 1.512000  0.8092000      2.075000  
1 1 1 13 5  46 o 12.34000 1.337000  12.04000 1.713000  12.64000 2.053000  -0.5934000     2.674000  
1 1 1 13 5  47 o 16.31000 0.9410000 16.23000 1.312000  16.39000 1.349000  -0.1630000     1.882000  
1 1 1 13 5  48 o 20.24000 0.8195000 20.18000 1.221000  20.31000 1.093000  -0.1345000     1.639000  
1 1 1 13 5  49 o 21.84000 0.8683000 21.74000 1.170000  21.93000 1.283000  -0.1903000     1.737000  
1 1 1 13 5  50 f 9.409000 1.742000  9.718000 2.252000  9.100000 2.658000  0.6176000      3.484000  
1 1 1 13 5  51 o 29.86000 0.7190000 29.32000 1.136000  30.40000 0.8824000 -1.077000      1.438000  
1 1 1 13 5  52 o 6.962000 1.867000  8.610000 2.957000  5.315000 2.279000  3.296000       3.733000  
1 1 1 13 5  53 o 13.61000 2.095000  11.36000 3.861000  15.86000 1.629000  -4.502000      4.191000  
1 1 1 13 5  54 o 13.31000 2.082000  10.50000 3.858000  16.13000 1.568000  -5.631000      4.164000  
1 1 1 13 5  55 o 12.84000 2.080000  12.19000 3.724000  13.49000 1.856000  -1.297000      4.161000  
1 1 1 13 5  56 o 19.54000 1.840000  14.79000 3.448000  24.29000 1.289000  -9.501000      3.681000  
1 1 1 13 5  57 o 8.296000 2.270000  9.378000 3.647000  7.213000 2.704000  2.164000       4.540000  
1 1 1 13 5  58 o 19.37000 2.698000  19.37000 2.698000  ?        ?         ?              ?         
1 1 1 13 6  0  o 33.89000 0.7669000 33.89000 0.7669000 33.89000 0.7669000 0.000000       0.000000  
1 1 1 13 6  1  o 77.63000 0.8092000 78.26000 1.152000  77.00000 1.136000  1.263000       1.618000  
1 1 1 13 6  2  o 124.4000 1.054000  124.1000 1.487000  124.6000 1.494000  -0.4045000     2.108000  
1 1 1 13 6  3  o 111.1000 0.9492000 111.8000 1.350000  110.5000 1.335000  1.314000       1.898000  
1 1 1 13 6  4  o 105.1000 0.9030000 104.5000 1.272000  105.7000 1.282000  -1.183000      1.806000  
1 1 1 13 6  5  o 39.51000 0.7664000 45.13000 1.087000  33.89000 1.081000  11.24000       1.533000  
1 1 1 13 6  6  o 104.1000 0.8944000 104.4000 1.267000  103.8000 1.263000  0.6290000      1.789000  
1 1 1 13 6  7  o 93.17000 0.8109000 93.21000 1.147000  93.14000 1.147000  0.6712000E-01  1.622000  
1 1 1 13 6  8  o 115.5000 0.9840000 115.9000 1.395000  115.2000 1.388000  0.7047000      1.968000  
1 1 1 13 6  9  o 134.3000 1.134000  133.5000 1.594000  135.1000 1.612000  -1.562000      2.267000  
1 1 1 13 6  10 o 113.0000 0.9651000 113.8000 1.373000  112.3000 1.357000  1.529000       1.930000  
1 1 1 13 6  11 o 49.70000 0.5912000 49.50000 0.8972000 49.91000 0.7702000 -0.4064000     1.182000  
1 1 1 13 6  12 o 80.70000 0.8891000 80.68000 1.456000  80.71000 1.021000  -0.3269000E-01 1.778000  
1 1 1 13 6  13 o 79.54000 0.9312000 79.81000 1.453000  79.28000 1.165000  0.5296000      1.862000  
1 1 1 13 6  14 o 139.7000 1.524000  139.5000 2.359000  140.0000 1.929000  -0.5513000     3.048000  
1 1 1 13 6  15 o 106.7000 0.9983000 105.0000 1.496000  108.4000 1.322000  -3.434000      1.997000  
1 1 1 13 6  16 o 62.43000 0.6732000 61.43000 1.007000  63.43000 0.8940000 -1.998000      1.346000  
1 1 1 13 6  17 o 145.3000 1.501000  145.3000 1.731000  145.3000 2.451000  -0.3784000E-02 3.001000  
1 1 1 13 6  18 o 94.72000 1.019000  93.85000 1.164000  95.58000 1.672000  -1.729000      2.038000  
1 1 1 13 6  19 o 187.6000 1.926000  186.8000 2.209000  188.3000 3.155000  -1.492000      3.851000  
1 1 1 13 6  20 o 30.19000 0.6401000 27.98000 0.8678000 32.41000 0.9411000 -4.432000      1.280000  
1 1 1 13 6  21 o 152.1000 1.322000  152.2000 1.617000  152.1000 2.092000  0.1150000      2.644000  
1 1 1 13 6  22 o 16.29000 0.9638000 14.68000 1.246000  17.89000 1.471000  -3.215000      1.928000  
1 1 1 13 6  23 o 25.72000 0.7787000 23.22000 0.8142000 28.22000 1.328000  -5.000000      1.557000  
1 1 1 13 6  24 o 64.67000 0.9745000 63.92000 0.7781000 65.42000 1.787000  -1.501000      1.949000  
1 1 1 13 6  25 o 74.02000 1.068000  74.47000 0.8656000 73.56000 1.952000  0.9117000      2.135000  
1 1 1 13 6  26 o 62.43000 0.7923000 62.82000 1.005000  62.04000 1.225000  0.7779000      1.585000  
1 1 1 13 6  27 o 20.94000 1.307000  21.00000 1.270000  20.88000 2.285000  0.1216000      2.614000  
1 1 1 13 6  28 o 24.23000 0.6311000 24.01000 0.9488000 24.46000 0.8323000 -0.4457000     1.262000  
1 1 1 13 6  29 o 55.38000 0.6424000 56.29000 0.9004000 54.46000 0.9166000 1.829000       1.285000  
1 1 1 13 6  30 o 63.14000 0.6562000 62.41000 0.8463000 63.88000 1.003000  -1.472000      1.312000  
1 1 1 13 6  31 o 60.16000 0.6362000 59.38000 0.8180000 60.94000 0.9746000 -1.558000      1.272000  
1 1 1 13 6  32 o 41.72000 0.5010000 41.19000 0.7066000 42.25000 0.7104000 -1.066000      1.002000  
1 1 1 13 6  33 o 33.33000 0.5022000 33.37000 0.7143000 33.30000 0.7059000 0.7555000E-01  1.004000  
1 1 1 13 6  34 o 31.96000 0.5103000 31.93000 0.7287000 32.00000 0.7147000 -0.6987000E-01 1.021000  
1 1 1 13 6  35 o 28.83000 0.5280000 28.05000 0.7685000 29.62000 0.7244000 -1.577000      1.056000  
1 1 1 13 6  36 o 37.63000 0.5085000 37.58000 0.7335000 37.69000 0.7045000 -0.1144000     1.017000  
1 1 1 13 6  37 o 46.17000 0.6391000 45.19000 1.042000  47.16000 0.7404000 -1.979000      1.278000  
1 1 1 13 6  38 o 38.55000 0.5454000 39.09000 0.8202000 38.00000 0.7189000 1.097000       1.091000  
1 1 1 13 6  39 o 16.82000 0.9718000 15.88000 1.530000  17.76000 1.198000  -1.884000      1.944000  
1 1 1 13 6  40 o 23.70000 0.7907000 23.20000 1.260000  24.19000 0.9563000 -0.9915000     1.581000  
1 1 1 13 6  41 o 49.27000 0.5906000 49.51000 0.7901000 49.04000 0.8782000 0.4737000      1.181000  
1 1 1 13 6  42 o 27.62000 0.5872000 27.99000 0.8423000 27.24000 0.8185000 0.7442000      1.174000  
1 1 1 13 6  43 f 42.45000 0.5513000 42.14000 0.7827000 42.76000 0.7766000 -0.6210000     1.103000  
1 1 1 13 6  44 o 57.02000 0.5960000 56.88000 0.8415000 57.16000 0.8443000 -0.2809000     1.192000  
1 1 1 13 6  45 o 16.46000 0.8888000 15.91000 1.307000  17.01000 1.205000  -1.095000      1.778000  
1 1 1 13 6  46 o 19.10000 0.8977000 19.39000 1.104000  18.80000 1.416000  0.5896000      1.795000  
1 1 1 13 6  47 o 25.43000 0.7475000 25.31000 0.9433000 25.54000 1.160000  -0.2262000     1.495000  
1 1 1 13 6  48 o 30.37000 0.6235000 30.25000 0.8583000 30.48000 0.9046000 -0.2322000     1.247000  
1 1 1 13 6  49 o 19.53000 0.8618000 20.03000 1.244000  19.03000 1.193000  1.002000       1.724000  
1 1 1 13 6  50 o 24.79000 0.9236000 25.90000 1.405000  23.69000 1.199000  2.209000       1.847000  
1 1 1 13 6  51 o 9.043000 1.982000  10.06000 2.879000  8.028000 2.725000  2.029000       3.964000  
1 1 1 13 6  52 o 30.50000 0.7802000 30.40000 1.210000  30.61000 0.9850000 -0.2150000     1.560000  
1 1 1 13 6  53 o 8.427000 2.169000  8.297000 3.517000  8.556000 2.538000  -0.2593000     4.337000  
1 1 1 13 6  54 f 14.00000 2.014000  14.56000 3.574000  13.44000 1.859000  1.122000       4.029000  
1 1 1 13 6  55 o 9.569000 2.175000  9.048000 3.577000  10.09000 2.474000  -1.042000      4.349000  
1 1 1 13 6  56 o 9.783000 2.291000  12.17000 3.738000  7.394000 2.651000  4.779000       4.583000  
1 1 1 13 6  57 o 7.159000 2.224000  7.522000 3.314000  6.795000 2.966000  0.7270000      4.448000  
1 1 1 13 6  58 o 6.170000 2.879000  ?        ?         6.170000 2.879000  ?              ?         
1 1 1 13 7  0  o 199.2000 2.349000  199.2000 2.349000  199.2000 2.349000  0.000000       0.000000  
1 1 1 13 7  1  o 69.36000 0.9077000 68.93000 1.279000  69.78000 1.289000  -0.8451000     1.815000  
1 1 1 13 7  2  o 103.7000 0.8915000 104.7000 1.273000  102.6000 1.249000  2.068000       1.783000  
1 1 1 13 7  3  o 71.71000 0.7605000 71.29000 1.068000  72.12000 1.083000  -0.8227000     1.521000  
1 1 1 13 7  4  o 47.08000 0.5739000 45.21000 0.8536000 48.95000 0.7672000 -3.745000      1.148000  
1 1 1 13 7  5  o 107.8000 0.9976000 107.2000 1.501000  108.4000 1.314000  -1.149000      1.995000  
1 1 1 13 7  6  o 150.3000 1.262000  150.4000 1.786000  150.2000 1.784000  0.2895000      2.524000  
1 1 1 13 7  7  o 127.3000 1.079000  127.8000 1.530000  126.9000 1.521000  0.8679000      2.157000  
1 1 1 13 7  8  o 118.4000 1.008000  119.9000 1.443000  116.9000 1.408000  3.006000       2.016000  
1 1 1 13 7  9  o 153.6000 1.289000  153.8000 1.825000  153.5000 1.823000  0.2891000      2.579000  
1 1 1 13 7  10 o 66.75000 0.7314000 66.39000 1.035000  67.11000 1.033000  -0.7215000     1.463000  
1 1 1 13 7  11 o 87.23000 0.9982000 87.74000 1.556000  86.73000 1.251000  1.007000       1.996000  
1 1 1 13 7  12 o 20.37000 1.028000  19.40000 1.760000  21.33000 1.064000  -1.938000      2.057000  
1 1 1 13 7  13 o 51.35000 0.8942000 50.14000 1.594000  52.56000 0.8116000 -2.425000      1.788000  
1 1 1 13 7  14 o 107.9000 1.010000  107.5000 1.529000  108.2000 1.320000  -0.7210000     2.020000  
1 1 1 13 7  15 o 111.0000 0.9546000 111.9000 1.361000  110.1000 1.339000  1.809000       1.909000  
1 1 1 13 7  16 o 115.0000 1.205000  114.8000 1.388000  115.2000 1.970000  -0.3949000     2.410000  
1 1 1 13 7  17 o 52.73000 0.6937000 51.82000 0.8028000 53.64000 1.132000  -1.824000      1.387000  
1 1 1 13 7  18 o 31.32000 0.7057000 30.12000 0.8610000 32.52000 1.118000  -2.404000      1.411000  
1 1 1 13 7  19 o 69.93000 0.6737000 70.28000 0.8227000 69.59000 1.067000  0.6878000      1.347000  
1 1 1 13 7  20 o 99.40000 0.8919000 98.64000 1.080000  100.2000 1.420000  -1.518000      1.784000  
1 1 1 13 7  21 o 131.9000 1.154000  131.4000 1.404000  132.3000 1.832000  -0.9519000     2.309000  
1 1 1 13 7  22 o 129.9000 1.138000  129.6000 1.386000  130.2000 1.806000  -0.6134000     2.277000  
1 1 1 13 7  23 o 72.89000 0.8855000 72.06000 1.104000  73.72000 1.384000  -1.663000      1.771000  
1 1 1 13 7  24 o 35.52000 0.7629000 35.41000 0.9389000 35.63000 1.203000  -0.2260000     1.526000  
1 1 1 13 7  25 o 86.70000 1.211000  86.81000 0.9787000 86.58000 2.216000  0.2354000      2.422000  
1 1 1 13 7  26 o 49.18000 0.8876000 49.99000 0.7203000 48.36000 1.623000  1.637000       1.775000  
1 1 1 13 7  27 o 55.03000 0.6628000 54.62000 0.7135000 55.44000 1.117000  -0.8176000     1.326000  
1 1 1 13 7  28 o 41.13000 0.5623000 40.81000 0.8022000 41.46000 0.7882000 -0.6529000     1.125000  
1 1 1 13 7  29 o 51.15000 0.5705000 51.47000 0.8580000 50.84000 0.7522000 0.6288000      1.141000  
1 1 1 13 7  30 o 42.02000 0.5817000 42.54000 0.8005000 41.50000 0.8443000 1.045000       1.163000  
1 1 1 13 7  31 o 40.27000 0.5468000 39.19000 0.7126000 41.35000 0.8296000 -2.161000      1.094000  
1 1 1 13 7  32 o 58.62000 0.6238000 58.49000 0.8097000 58.75000 0.9492000 -0.2607000     1.248000  
1 1 1 13 7  33 o 45.51000 0.5168000 45.16000 0.7324000 45.85000 0.7294000 -0.6890000     1.034000  
1 1 1 13 7  34 o 28.56000 0.5264000 28.46000 0.7624000 28.67000 0.7261000 -0.2082000     1.053000  
1 1 1 13 7  35 o 14.69000 0.8503000 14.49000 1.239000  14.90000 1.165000  -0.4144000     1.701000  
1 1 1 13 7  36 o 24.80000 0.6989000 23.75000 1.163000  25.86000 0.7759000 -2.107000      1.398000  
1 1 1 13 7  37 o 18.25000 0.7485000 17.72000 1.158000  18.77000 0.9489000 -1.050000      1.497000  
1 1 1 13 7  38 o 37.43000 0.5526000 36.92000 0.7502000 37.94000 0.8116000 -1.024000      1.105000  
1 1 1 13 7  39 o 7.735000 1.697000  8.715000 2.450000  6.754000 2.349000  1.962000       3.395000  
1 1 1 13 7  40 o 16.04000 0.8282000 16.16000 1.208000  15.93000 1.134000  0.2261000      1.656000  
1 1 1 13 7  41 o 23.89000 0.7050000 24.21000 1.125000  23.58000 0.8497000 0.6373000      1.410000  
1 1 1 13 7  42 o 28.66000 0.6080000 28.56000 0.9191000 28.76000 0.7962000 -0.1991000     1.216000  
1 1 1 13 7  43 o 27.06000 0.6539000 27.10000 0.8888000 27.02000 0.9593000 0.8591000E-01  1.308000  
1 1 1 13 7  44 o 17.13000 0.8544000 16.60000 1.270000  17.66000 1.143000  -1.058000      1.709000  
1 1 1 13 7  45 o 34.32000 0.5625000 34.21000 0.7992000 34.44000 0.7917000 -0.2253000     1.125000  
1 1 1 13 7  46 o 27.86000 0.6169000 28.45000 0.8698000 27.27000 0.8751000 1.182000       1.234000  
1 1 1 13 7  47 o 36.62000 0.6406000 37.08000 0.8074000 36.15000 0.9947000 0.9329000      1.281000  
1 1 1 13 7  48 o 20.68000 0.8981000 21.04000 1.082000  20.33000 1.434000  0.7153000      1.796000  
1 1 1 13 7  49 o 21.52000 0.7858000 21.19000 1.101000  21.86000 1.122000  -0.6706000     1.572000  
1 1 1 13 7  50 o 13.00000 1.707000  12.68000 2.962000  13.31000 1.698000  -0.6279000     3.414000  
1 1 1 13 7  51 o 9.852000 1.946000  9.253000 2.948000  10.45000 2.540000  -1.198000      3.892000  
1 1 1 13 7  52 o 15.31000 2.080000  14.33000 3.678000  16.29000 1.946000  -1.963000      4.161000  
1 1 1 13 7  53 f 8.446000 2.199000  8.926000 3.549000  7.966000 2.596000  0.9601000      4.397000  
1 1 1 13 7  54 o 6.226000 1.952000  6.432000 3.019000  6.019000 2.474000  0.4132000      3.903000  
1 1 1 13 7  55 o 10.18000 2.028000  8.090000 3.459000  12.26000 2.116000  -4.173000      4.055000  
1 1 1 13 7  56 o 10.11000 2.454000  10.25000 3.739000  9.969000 3.179000  0.2777000      4.908000  
1 1 1 13 7  57 o 9.120000 3.384000  ?        ?         9.120000 3.384000  ?              ?         
1 1 1 13 7  58 o 6.135000 2.914000  ?        ?         6.135000 2.914000  ?              ?         
1 1 1 13 8  0  o 74.76000 0.9621000 74.76000 0.9621000 74.76000 0.9621000 0.000000       0.000000  
1 1 1 13 8  1  o 113.9000 0.9718000 114.0000 1.375000  113.8000 1.374000  0.2171000      1.944000  
1 1 1 13 8  2  o 119.5000 1.015000  120.0000 1.441000  118.9000 1.431000  1.058000       2.031000  
1 1 1 13 8  3  o 152.3000 1.279000  151.9000 1.804000  152.8000 1.813000  -0.9115000     2.558000  
1 1 1 13 8  4  o 83.47000 0.9614000 82.50000 1.200000  84.43000 1.502000  -1.931000      1.923000  
1 1 1 13 8  5  o 130.1000 1.190000  129.6000 1.791000  130.7000 1.567000  -1.059000      2.380000  
1 1 1 13 8  6  o 180.3000 1.507000  181.6000 2.147000  179.0000 2.116000  2.670000       3.015000  
1 1 1 13 8  7  o 84.06000 1.056000  85.41000 1.513000  82.72000 1.473000  2.680000       2.111000  
1 1 1 13 8  8  o 112.0000 1.033000  112.1000 1.354000  111.8000 1.561000  0.2694000      2.066000  
1 1 1 13 8  9  o 97.30000 0.9149000 97.13000 1.194000  97.47000 1.386000  -0.3392000     1.830000  
1 1 1 13 8  10 o 117.0000 1.222000  115.6000 1.986000  118.3000 1.426000  -2.687000      2.445000  
1 1 1 13 8  11 o 90.34000 1.256000  90.14000 2.245000  90.54000 1.127000  -0.4016000     2.512000  
1 1 1 13 8  12 o 23.83000 1.094000  ?        ?         23.83000 1.094000  ?              ?         
1 1 1 13 8  13 o 72.60000 0.8370000 71.67000 1.366000  73.52000 0.9683000 -1.854000      1.674000  
1 1 1 13 8  14 o 57.84000 0.6429000 58.61000 0.9725000 57.07000 0.8411000 1.536000       1.286000  
1 1 1 13 8  15 o 36.71000 0.6741000 36.24000 0.7906000 37.18000 1.092000  -0.9431000     1.348000  
1 1 1 13 8  16 o 51.42000 0.6841000 50.65000 0.7972000 52.19000 1.112000  -1.544000      1.368000  
1 1 1 13 8  17 o 61.27000 0.7390000 61.98000 0.8632000 60.56000 1.200000  1.412000       1.478000  
1 1 1 13 8  18 o 133.8000 1.169000  133.4000 1.424000  134.3000 1.855000  -0.8365000     2.339000  
1 1 1 13 8  19 o 43.21000 0.5734000 43.38000 0.7229000 43.05000 0.8902000 0.3340000      1.147000  
1 1 1 13 8  20 o 60.04000 0.6180000 59.73000 0.7516000 60.36000 0.9812000 -0.6320000     1.236000  
1 1 1 13 8  21 o 139.4000 1.273000  138.6000 1.653000  140.1000 1.935000  -1.516000      2.545000  
1 1 1 13 8  22 o 61.97000 0.6281000 61.69000 0.7648000 62.25000 0.9966000 -0.5620000     1.256000  
1 1 1 13 8  23 o 77.27000 0.8425000 78.07000 0.9002000 76.46000 1.424000  1.615000       1.685000  
1 1 1 13 8  24 o 51.60000 0.7604000 48.01000 0.9072000 55.19000 1.221000  -7.184000      1.521000  
1 1 1 13 8  25 o 59.12000 0.7672000 58.80000 0.8680000 59.44000 1.265000  -0.6355000     1.534000  
1 1 1 13 8  26 o 65.78000 0.9892000 64.76000 0.7851000 66.80000 1.816000  -2.041000      1.978000  
1 1 1 13 8  27 o 4.992000 1.522000  4.411000 1.932000  5.572000 2.352000  -1.161000      3.044000  
1 1 1 13 8  28 o 72.00000 0.7062000 71.35000 0.9235000 72.65000 1.069000  -1.306000      1.412000  
1 1 1 13 8  29 o 87.98000 0.8853000 87.39000 1.244000  88.58000 1.260000  -1.186000      1.771000  
1 1 1 13 8  30 o 85.16000 0.8077000 85.19000 1.217000  85.13000 1.062000  0.6049000E-01  1.615000  
1 1 1 13 8  31 o 59.88000 0.6708000 60.96000 0.9451000 58.80000 0.9522000 2.165000       1.342000  
1 1 1 13 8  32 o 41.12000 0.5519000 41.10000 0.7226000 41.15000 0.8345000 -0.5352000E-01 1.104000  
1 1 1 13 8  33 o 38.30000 0.5499000 38.81000 0.7190000 37.78000 0.8323000 1.031000       1.100000  
1 1 1 13 8  34 o 35.66000 0.5048000 35.79000 0.7269000 35.53000 0.7006000 0.2558000      1.010000  
1 1 1 13 8  35 o 25.79000 0.6884000 25.43000 1.144000  26.15000 0.7662000 -0.7215000     1.377000  
1 1 1 13 8  36 o 17.53000 0.7656000 17.75000 1.168000  17.30000 0.9898000 0.4481000      1.531000  
1 1 1 13 8  37 o 14.78000 0.9085000 15.21000 1.222000  14.35000 1.345000  0.8592000      1.817000  
1 1 1 13 8  38 o 39.76000 0.6042000 39.82000 0.8922000 39.70000 0.8151000 0.1147000      1.208000  
1 1 1 13 8  39 o 36.15000 0.5176000 36.36000 0.7449000 35.94000 0.7190000 0.4202000      1.035000  
1 1 1 13 8  40 o 14.56000 0.8953000 14.58000 1.310000  14.54000 1.221000  0.4345000E-01  1.791000  
1 1 1 13 8  41 o 44.56000 0.5295000 44.58000 0.7592000 44.54000 0.7384000 0.4239000E-01  1.059000  
1 1 1 13 8  42 o 20.19000 0.7234000 20.44000 1.052000  19.95000 0.9931000 0.4865000      1.447000  
1 1 1 13 8  43 o 31.03000 0.6584000 30.49000 1.059000  31.56000 0.7821000 -1.079000      1.317000  
1 1 1 13 8  44 o 38.95000 0.5511000 38.67000 0.7920000 39.23000 0.7665000 -0.5545000     1.102000  
1 1 1 13 8  45 o 16.14000 0.9644000 16.13000 1.321000  16.15000 1.406000  -0.2228000E-01 1.929000  
1 1 1 13 8  46 o 9.494000 1.518000  10.51000 2.043000  8.480000 2.246000  2.029000       3.036000  
1 1 1 13 8  47 o 6.814000 1.643000  8.233000 2.412000  5.395000 2.230000  2.839000       3.286000  
1 1 1 13 8  48 o 7.342000 1.832000  7.233000 2.474000  7.450000 2.703000  -0.2171000     3.665000  
1 1 1 13 8  49 o 30.94000 0.8189000 31.44000 1.229000  30.45000 1.082000  0.9951000      1.638000  
1 1 1 13 8  50 o 23.43000 0.9404000 22.29000 1.568000  24.58000 1.038000  -2.293000      1.881000  
1 1 1 13 8  51 o 5.972000 2.476000  ?        ?         5.972000 2.476000  ?              ?         
1 1 1 13 8  52 o 13.21000 2.163000  9.972000 3.840000  16.45000 1.993000  -6.478000      4.327000  
1 1 1 13 8  53 o 13.13000 2.106000  17.31000 3.351000  8.953000 2.552000  8.354000       4.212000  
1 1 1 13 8  54 o 7.529000 2.180000  7.848000 3.468000  7.210000 2.643000  0.6383000      4.361000  
1 1 1 13 8  55 o 7.794000 2.332000  9.176000 3.747000  6.411000 2.777000  2.764000       4.664000  
1 1 1 13 8  56 o 10.43000 3.409000  ?        ?         10.43000 3.409000  ?              ?         
1 1 1 13 8  57 o 9.680000 3.516000  ?        ?         9.680000 3.516000  ?              ?         
1 1 1 13 8  58 o 9.752000 3.752000  ?        ?         9.752000 3.752000  ?              ?         
1 1 1 13 9  0  o 52.94000 0.9122000 52.94000 0.9122000 52.94000 0.9122000 0.000000       0.000000  
1 1 1 13 9  1  o 139.6000 1.177000  140.2000 1.670000  139.0000 1.658000  1.165000       2.353000  
1 1 1 13 9  2  o 79.31000 0.9154000 84.07000 1.225000  74.55000 1.361000  9.528000       1.831000  
1 1 1 13 9  3  o 106.3000 0.9148000 107.4000 1.307000  105.2000 1.281000  2.153000       1.830000  
1 1 1 13 9  4  o 129.7000 1.098000  131.0000 1.569000  128.3000 1.537000  2.710000       2.196000  
1 1 1 13 9  5  o 129.8000 1.099000  130.5000 1.563000  129.1000 1.545000  1.452000       2.197000  
1 1 1 13 9  6  o 100.9000 1.131000  100.4000 1.421000  101.4000 1.761000  -0.9852000     2.263000  
1 1 1 13 9  7  o 148.2000 1.246000  148.7000 1.767000  147.7000 1.758000  0.9536000      2.493000  
1 1 1 13 9  8  o 52.27000 0.8473000 67.83000 1.264000  36.71000 1.128000  31.12000       1.695000  
1 1 1 13 9  9  o 193.9000 1.991000  195.3000 3.268000  192.6000 2.275000  2.675000       3.982000  
1 1 1 13 9  10 o 121.4000 1.273000  121.6000 2.081000  121.2000 1.466000  0.3895000      2.546000  
1 1 1 13 9  11 o 144.0000 1.488000  143.6000 2.426000  144.5000 1.723000  -0.9140000     2.976000  
1 1 1 13 9  12 o 77.82000 0.7720000 79.27000 1.028000  76.37000 1.152000  2.900000       1.544000  
1 1 1 13 9  13 o 104.6000 0.9032000 105.4000 1.286000  103.9000 1.269000  1.544000       1.806000  
1 1 1 13 9  14 o 40.41000 0.6673000 40.88000 0.7808000 39.94000 1.082000  0.9380000      1.335000  
1 1 1 13 9  15 o 114.4000 1.196000  115.0000 1.390000  113.8000 1.946000  1.249000       2.391000  
1 1 1 13 9  16 o 40.66000 0.7094000 39.71000 0.9240000 41.60000 1.077000  -1.896000      1.419000  
1 1 1 13 9  17 o 116.6000 1.027000  116.3000 1.252000  116.9000 1.629000  -0.6012000     2.054000  
1 1 1 13 9  18 o 77.15000 0.7212000 77.22000 0.8826000 77.08000 1.141000  0.1460000      1.442000  
1 1 1 13 9  19 o 12.24000 1.277000  12.61000 1.577000  11.87000 2.009000  0.7401000      2.554000  
1 1 1 13 9  20 o 117.1000 1.032000  117.1000 1.260000  117.1000 1.635000  -0.1469000E-01 2.064000  
1 1 1 13 9  21 o 70.83000 0.7939000 70.18000 0.8287000 71.48000 1.354000  -1.295000      1.588000  
1 1 1 13 9  22 o 95.15000 0.8614000 95.25000 1.054000  95.05000 1.363000  0.2017000      1.723000  
1 1 1 13 9  23 o 77.55000 0.7380000 75.93000 0.8870000 79.16000 1.180000  -3.233000      1.476000  
1 1 1 13 9  24 o 38.60000 0.5862000 37.73000 0.7206000 39.48000 0.9249000 -1.758000      1.172000  
1 1 1 13 9  25 o 74.91000 0.8252000 75.38000 0.8750000 74.44000 1.399000  0.9492000      1.650000  
1 1 1 13 9  26 o 26.14000 0.7712000 26.90000 0.7518000 25.39000 1.347000  1.514000       1.542000  
1 1 1 13 9  27 o 72.59000 1.039000  72.52000 0.8355000 72.67000 1.903000  -0.1416000     2.078000  
1 1 1 13 9  28 o 56.49000 0.6801000 56.42000 0.7894000 56.57000 1.108000  -0.1471000     1.360000  
1 1 1 13 9  29 o 24.85000 0.5707000 24.90000 0.7903000 24.79000 0.8236000 0.1161000      1.141000  
1 1 1 13 9  30 o 31.23000 0.5525000 30.79000 0.8038000 31.67000 0.7583000 -0.8866000     1.105000  
1 1 1 13 9  31 o 23.30000 0.6169000 21.92000 0.9662000 24.67000 0.7674000 -2.749000      1.234000  
1 1 1 13 9  32 f 6.028000 1.579000  6.618000 2.286000  5.437000 2.179000  1.181000       3.158000  
1 1 1 13 9  33 o 50.60000 0.5848000 51.20000 0.7652000 50.00000 0.8846000 1.205000       1.170000  
1 1 1 13 9  34 o 43.87000 0.6693000 44.25000 1.034000  43.49000 0.8503000 0.7604000      1.339000  
1 1 1 13 9  35 o 54.16000 0.6790000 53.95000 1.112000  54.37000 0.7792000 -0.4203000     1.358000  
1 1 1 13 9  36 o 43.00000 0.5195000 43.22000 0.7440000 42.77000 0.7252000 0.4540000      1.039000  
1 1 1 13 9  37 o 60.23000 0.6909000 59.71000 0.9913000 60.75000 0.9628000 -1.040000      1.382000  
1 1 1 13 9  38 o 14.18000 0.9180000 14.03000 1.371000  14.33000 1.222000  -0.3013000     1.836000  
1 1 1 13 9  39 o 27.45000 0.5580000 27.95000 0.7983000 26.95000 0.7799000 1.005000       1.116000  
1 1 1 13 9  40 o 14.19000 0.9402000 13.20000 1.448000  15.18000 1.200000  -1.980000      1.880000  
1 1 1 13 9  41 o 33.33000 0.5447000 33.27000 0.7880000 33.39000 0.7521000 -0.1284000     1.089000  
1 1 1 13 9  42 o 22.43000 0.6774000 22.34000 0.9874000 22.52000 0.9276000 -0.1795000     1.355000  
1 1 1 13 9  43 o 12.45000 1.176000  11.52000 1.835000  13.38000 1.470000  -1.861000      2.351000  
1 1 1 13 9  44 o 21.65000 0.7001000 21.31000 1.020000  21.99000 0.9586000 -0.6806000     1.400000  
1 1 1 13 9  45 o 9.162000 1.742000  9.097000 2.793000  9.227000 2.084000  -0.1293000     3.484000  
1 1 1 13 9  46 o 19.37000 0.7902000 19.92000 1.138000  18.83000 1.096000  1.098000       1.580000  
1 1 1 13 9  47 o 11.48000 1.426000  12.52000 1.752000  10.45000 2.252000  2.076000       2.853000  
1 1 1 13 9  48 o 21.01000 0.9316000 21.72000 1.500000  20.30000 1.105000  1.410000       1.863000  
1 1 1 13 9  49 o 12.01000 1.735000  12.58000 2.511000  11.43000 2.394000  1.146000       3.469000  
1 1 1 13 9  50 o 20.49000 1.626000  21.89000 2.963000  19.09000 1.341000  2.805000       3.252000  
1 1 1 13 9  51 o 13.21000 2.186000  10.86000 4.012000  15.56000 1.740000  -4.695000      4.373000  
1 1 1 13 9  52 o 15.03000 1.642000  ?        ?         15.03000 1.642000  ?              ?         
1 1 1 13 9  53 o 17.05000 2.063000  15.84000 3.601000  18.27000 2.015000  -2.424000      4.126000  
1 1 1 13 9  54 o 7.291000 2.985000  ?        ?         7.291000 2.985000  ?              ?         
1 1 1 13 9  55 o 17.72000 2.318000  ?        ?         17.72000 2.318000  ?              ?         
1 1 1 13 9  56 o 8.716000 3.332000  ?        ?         8.716000 3.332000  ?              ?         
1 1 1 13 9  57 o 9.098000 3.509000  ?        ?         9.098000 3.509000  ?              ?         
1 1 1 13 9  58 o 7.865000 3.486000  ?        ?         7.865000 3.486000  ?              ?         
1 1 1 13 10 0  o 134.3000 1.607000  134.3000 1.607000  134.3000 1.607000  0.000000       0.000000  
1 1 1 13 10 1  o 97.87000 0.9194000 99.49000 1.227000  96.25000 1.370000  3.240000       1.839000  
1 1 1 13 10 2  f 73.49000 0.9599000 72.82000 1.345000  74.17000 1.370000  -1.354000      1.920000  
1 1 1 13 10 3  o 200.1000 1.802000  202.0000 2.384000  198.2000 2.704000  3.882000       3.605000  
1 1 1 13 10 4  o 87.27000 1.117000  71.27000 1.333000  103.3000 1.792000  -31.98000      2.233000  
1 1 1 13 10 5  o 57.71000 0.6421000 58.88000 0.8546000 56.54000 0.9584000 2.342000       1.284000  
1 1 1 13 10 6  o 66.58000 0.6903000 66.81000 1.042000  66.35000 0.9062000 0.4556000      1.381000  
1 1 1 13 10 7  o 44.23000 0.8232000 ?        ?         44.23000 0.8232000 ?              ?         
1 1 1 13 10 8  f 128.9000 1.549000  ?        ?         128.9000 1.549000  ?              ?         
1 1 1 13 10 9  o 142.7000 1.474000  141.8000 2.400000  143.5000 1.713000  -1.751000      2.949000  
1 1 1 13 10 10 o 82.76000 0.9737000 83.36000 1.521000  82.15000 1.216000  1.218000       1.947000  
1 1 1 13 10 11 o 72.49000 0.6735000 72.68000 0.9539000 72.30000 0.9509000 0.3793000      1.347000  
1 1 1 13 10 12 o 112.1000 0.9607000 111.3000 1.348000  112.9000 1.369000  -1.613000      1.921000  
1 1 1 13 10 13 o 51.63000 0.7338000 51.56000 0.9396000 51.69000 1.127000  -0.1321000     1.468000  
1 1 1 13 10 14 o 93.76000 1.002000  94.33000 1.167000  93.19000 1.630000  1.137000       2.005000  
1 1 1 13 10 15 o 195.9000 2.006000  196.1000 2.315000  195.7000 3.276000  0.3710000      4.012000  
1 1 1 13 10 16 o 93.46000 0.9462000 94.26000 1.349000  92.66000 1.327000  1.599000       1.892000  
1 1 1 13 10 17 o 114.5000 1.057000  114.4000 1.381000  114.6000 1.599000  -0.1678000     2.113000  
1 1 1 13 10 18 o 99.09000 1.023000  98.08000 1.076000  100.1000 1.741000  -2.018000      2.047000  
1 1 1 13 10 19 o 20.36000 0.8192000 21.83000 1.027000  18.89000 1.276000  2.940000       1.638000  
1 1 1 13 10 20 f 37.11000 0.5587000 36.81000 0.6884000 37.40000 0.8801000 -0.5890000     1.117000  
1 1 1 13 10 21 o 38.83000 0.5646000 39.27000 0.6938000 38.40000 0.8908000 0.8766000      1.129000  
1 1 1 13 10 22 o 112.2000 1.000000  110.9000 1.207000  113.5000 1.596000  -2.669000      2.001000  
1 1 1 13 10 23 o 62.35000 0.6442000 62.34000 0.7897000 62.36000 1.018000  -0.2733000E-01 1.288000  
1 1 1 13 10 24 o 33.04000 0.5743000 33.35000 0.7029000 32.72000 0.9084000 0.6260000      1.149000  
1 1 1 13 10 25 o 60.31000 0.6157000 61.16000 0.7597000 59.47000 0.9690000 1.683000       1.231000  
1 1 1 13 10 26 o 9.893000 1.586000  10.53000 1.524000  9.254000 2.783000  1.279000       3.173000  
1 1 1 13 10 27 o 12.73000 1.242000  12.90000 1.208000  12.57000 2.170000  0.3325000      2.483000  
1 1 1 13 10 28 o 46.14000 0.7948000 46.63000 0.6575000 45.66000 1.447000  0.9656000      1.590000  
1 1 1 13 10 29 o 50.06000 0.5599000 50.04000 0.7507000 50.08000 0.8310000 -0.4673000E-01 1.120000  
1 1 1 13 10 30 o 67.08000 0.6679000 66.99000 0.8862000 67.17000 0.9995000 -0.1750000     1.336000  
1 1 1 13 10 31 o 30.50000 0.5563000 30.83000 0.8164000 30.17000 0.7561000 0.6626000      1.113000  
1 1 1 13 10 32 o 46.36000 0.5513000 46.12000 0.8289000 46.59000 0.7271000 -0.4724000     1.103000  
1 1 1 13 10 33 o 5.864000 1.705000  6.081000 2.607000  5.648000 2.199000  0.4330000      3.410000  
1 1 1 13 10 34 o 24.32000 0.7565000 23.39000 1.204000  25.24000 0.9157000 -1.854000      1.513000  
1 1 1 13 10 35 o 35.21000 0.5606000 35.21000 0.7414000 35.21000 0.8412000 -0.3044000E-02 1.121000  
1 1 1 13 10 36 o 5.406000 1.542000  4.688000 2.143000  6.124000 2.218000  -1.436000      3.084000  
1 1 1 13 10 37 f 26.04000 0.5779000 25.89000 0.8554000 26.20000 0.7773000 -0.3120000     1.156000  
1 1 1 13 10 38 o 33.30000 0.5279000 33.73000 0.7665000 32.88000 0.7259000 0.8493000      1.056000  
1 1 1 13 10 39 o 29.52000 0.5513000 29.58000 0.7940000 29.46000 0.7652000 0.1204000      1.103000  
1 1 1 13 10 40 o 27.16000 0.5782000 26.77000 0.8365000 27.56000 0.7986000 -0.7864000     1.156000  
1 1 1 13 10 41 o 30.77000 0.5606000 30.68000 0.8075000 30.86000 0.7777000 -0.1838000     1.121000  
1 1 1 13 10 42 o 29.90000 0.5776000 29.66000 0.8440000 30.14000 0.7887000 -0.4752000     1.155000  
1 1 1 13 10 43 o 25.19000 0.6314000 25.35000 0.9110000 25.03000 0.8745000 0.3146000      1.263000  
1 1 1 13 10 44 o 26.19000 0.6164000 26.08000 0.8922000 26.31000 0.8508000 -0.2248000     1.233000  
1 1 1 13 10 45 o 9.328000 1.529000  9.038000 2.270000  9.618000 2.048000  -0.5795000     3.057000  
1 1 1 13 10 46 o 12.10000 1.291000  10.09000 2.158000  14.10000 1.418000  -4.017000      2.582000  
1 1 1 13 10 47 o 21.66000 1.439000  21.34000 2.703000  21.98000 0.9883000 -0.6328000     2.878000  
1 1 1 13 10 48 o 9.326000 1.798000  11.98000 2.665000  6.668000 2.415000  5.316000       3.596000  
1 1 1 13 10 49 f 8.096000 2.279000  9.202000 3.770000  6.991000 2.562000  2.211000       4.558000  
1 1 1 13 10 50 o 6.919000 2.165000  6.955000 3.230000  6.882000 2.885000  0.7363000E-01  4.330000  
1 1 1 13 10 51 o 8.910000 2.154000  8.120000 3.564000  9.701000 2.418000  -1.581000      4.307000  
1 1 1 13 10 52 o 9.692000 2.575000  11.18000 4.084000  8.208000 3.138000  2.967000       5.150000  
1 1 1 13 10 53 o 11.05000 3.305000  ?        ?         11.05000 3.305000  ?              ?         
1 1 1 13 10 54 o 14.66000 2.764000  ?        ?         14.66000 2.764000  ?              ?         
1 1 1 13 10 55 o 12.89000 3.137000  ?        ?         12.89000 3.137000  ?              ?         
1 1 1 13 10 56 o 15.55000 3.034000  ?        ?         15.55000 3.034000  ?              ?         
1 1 1 13 10 57 o 9.354000 3.669000  ?        ?         9.354000 3.669000  ?              ?         
1 1 1 13 11 0  o 156.6000 1.862000  156.6000 1.862000  156.6000 1.862000  0.000000       0.000000  
1 1 1 13 11 1  o 143.3000 1.310000  143.2000 1.713000  143.3000 1.982000  -0.8250000E-01 2.620000  
1 1 1 13 11 2  o 147.3000 1.243000  146.7000 1.751000  147.9000 1.765000  -1.233000      2.486000  
1 1 1 13 11 3  o 79.72000 1.035000  86.35000 1.555000  73.10000 1.366000  13.25000       2.069000  
1 1 1 13 11 4  o 64.64000 0.6918000 63.13000 1.040000  66.16000 0.9131000 -3.030000      1.384000  
1 1 1 13 11 5  o 102.7000 0.8929000 101.9000 1.258000  103.5000 1.268000  -1.550000      1.786000  
1 1 1 13 11 6  o 30.98000 0.9818000 35.20000 1.301000  26.76000 1.471000  8.445000       1.964000  
1 1 1 13 11 7  o 73.28000 0.9708000 ?        ?         73.28000 0.9708000 ?              ?         
1 1 1 13 11 8  o 133.9000 1.403000  136.9000 2.325000  131.0000 1.570000  5.858000       2.805000  
1 1 1 13 11 9  o 175.4000 1.800000  174.8000 2.935000  176.1000 2.084000  -1.291000      3.600000  
1 1 1 13 11 10 o 47.66000 0.7840000 48.44000 1.112000  46.88000 1.105000  1.553000       1.568000  
1 1 1 13 11 11 o 83.20000 0.8042000 83.39000 1.053000  83.01000 1.216000  0.3782000      1.608000  
1 1 1 13 11 12 o 39.57000 0.7945000 39.57000 0.7945000 ?        ?         ?              ?         
1 1 1 13 11 13 o 161.0000 1.654000  161.5000 1.916000  160.5000 2.697000  0.9598000      3.308000  
1 1 1 13 11 14 f 61.39000 1.224000  61.39000 1.224000  ?        ?         ?              ?         
1 1 1 13 11 15 o 63.30000 0.6299000 62.91000 0.7668000 63.68000 0.9996000 -0.7665000     1.260000  
1 1 1 13 11 16 o 23.07000 0.8005000 22.63000 0.8451000 23.51000 1.360000  -0.8808000     1.601000  
1 1 1 13 11 17 o 56.13000 0.5911000 55.27000 0.7144000 56.99000 0.9418000 -1.718000      1.182000  
1 1 1 13 11 18 o 60.66000 0.6185000 59.90000 0.7533000 61.41000 0.9813000 -1.507000      1.237000  
1 1 1 13 11 19 f 161.2000 1.398000  161.6000 1.715000  160.9000 2.210000  0.7118000      2.797000  
1 1 1 13 11 20 o 194.6000 1.683000  194.3000 2.053000  194.9000 2.668000  -0.6168000     3.366000  
1 1 1 13 11 21 o 72.16000 0.7434000 71.80000 0.9745000 72.52000 1.123000  -0.7179000     1.487000  
1 1 1 13 11 22 f 121.6000 1.076000  121.1000 1.309000  122.1000 1.708000  -0.9350000     2.152000  
1 1 1 13 11 23 o 82.63000 0.7675000 81.58000 0.9264000 83.68000 1.224000  -2.099000      1.535000  
1 1 1 13 11 24 o 42.39000 0.5383000 41.83000 0.6587000 42.96000 0.8515000 -1.129000      1.077000  
1 1 1 13 11 25 o 30.33000 0.5278000 28.98000 0.6616000 31.68000 0.8225000 -2.701000      1.056000  
1 1 1 13 11 26 o 32.77000 0.6557000 31.90000 0.7467000 33.65000 1.078000  -1.754000      1.311000  
1 1 1 13 11 27 o 74.13000 0.8003000 75.29000 0.8602000 72.97000 1.350000  2.324000       1.601000  
1 1 1 13 11 28 o 39.16000 0.6235000 39.37000 0.6359000 38.96000 1.073000  0.4149000      1.247000  
1 1 1 13 11 29 o 22.60000 0.8268000 23.68000 0.8962000 21.52000 1.390000  2.160000       1.654000  
1 1 1 13 11 30 f 69.35000 0.6851000 68.64000 0.9018000 70.06000 1.032000  -1.420000      1.370000  
1 1 1 13 11 31 o 28.21000 0.5399000 27.86000 0.7719000 28.56000 0.7552000 -0.7039000     1.080000  
1 1 1 13 11 32 o 31.96000 0.7459000 32.25000 1.285000  31.68000 0.7572000 0.5714000      1.492000  
1 1 1 13 11 33 o 81.57000 1.123000  80.10000 1.988000  83.04000 1.042000  -2.940000      2.245000  
1 1 1 13 11 34 o 23.12000 0.6831000 23.01000 0.9613000 23.23000 0.9707000 -0.2253000     1.366000  
1 1 1 13 11 35 o 9.828000 1.625000  8.264000 2.521000  11.39000 2.052000  -3.128000      3.250000  
1 1 1 13 11 36 o 22.88000 0.6556000 22.53000 0.9138000 23.23000 0.9405000 -0.7017000     1.311000  
1 1 1 13 11 37 o 52.80000 0.5562000 53.45000 0.7994000 52.15000 0.7736000 1.298000       1.112000  
1 1 1 13 11 38 o 21.46000 0.6623000 21.39000 0.9852000 21.53000 0.8854000 -0.1387000     1.325000  
1 1 1 13 11 39 o 65.23000 0.6297000 65.23000 0.8956000 65.24000 0.8854000 -0.1311000E-01 1.259000  
1 1 1 13 11 40 o 25.13000 0.6225000 25.09000 0.9113000 25.18000 0.8481000 -0.8842000E-01 1.245000  
1 1 1 13 11 41 o 9.041000 1.504000  8.361000 2.307000  9.720000 1.929000  -1.359000      3.007000  
1 1 1 13 11 42 o 14.70000 0.9366000 14.78000 1.383000  14.63000 1.263000  0.1542000      1.873000  
1 1 1 13 11 43 o 15.67000 0.9134000 17.41000 1.218000  13.93000 1.362000  3.479000       1.827000  
1 1 1 13 11 44 o 9.212000 1.516000  8.632000 2.297000  9.791000 1.979000  -1.160000      3.032000  
1 1 1 13 11 45 o 9.032000 1.554000  10.37000 2.095000  7.696000 2.297000  2.673000       3.109000  
1 1 1 13 11 46 o 32.29000 0.7129000 31.96000 1.183000  32.61000 0.7952000 -0.6576000     1.426000  
1 1 1 13 11 47 o 33.50000 0.7099000 32.84000 1.177000  34.16000 0.7942000 -1.325000      1.420000  
1 1 1 13 11 48 o 6.710000 2.007000  6.440000 3.083000  6.980000 2.569000  -0.5400000     4.013000  
1 1 1 13 11 49 o 17.30000 1.990000  17.91000 3.666000  16.68000 1.548000  1.234000       3.979000  
1 1 1 13 11 50 o 7.609000 2.351000  8.880000 3.785000  6.339000 2.791000  2.541000       4.703000  
1 1 1 13 11 52 o 20.40000 2.012000  ?        ?         20.40000 2.012000  ?              ?         
1 1 1 13 11 53 o 18.96000 2.179000  ?        ?         18.96000 2.179000  ?              ?         
1 1 1 13 11 54 o 5.796000 2.697000  ?        ?         5.796000 2.697000  ?              ?         
1 1 1 13 11 55 o 20.56000 2.284000  ?        ?         20.56000 2.284000  ?              ?         
1 1 1 13 12 0  o 124.9000 1.740000  124.9000 1.740000  124.9000 1.740000  0.000000       0.000000  
1 1 1 13 12 1  o 162.2000 1.472000  161.2000 2.215000  163.2000 1.939000  -2.033000      2.943000  
1 1 1 13 12 2  o 141.5000 1.291000  140.6000 1.944000  142.4000 1.700000  -1.800000      2.583000  
1 1 1 13 12 3  o 90.14000 1.033000  92.20000 1.623000  88.08000 1.279000  4.121000       2.066000  
1 1 1 13 12 4  o 134.5000 1.139000  134.9000 1.615000  134.0000 1.607000  0.8483000      2.279000  
1 1 1 13 12 5  o 102.6000 0.9638000 104.4000 1.476000  100.9000 1.240000  3.436000       1.928000  
1 1 1 13 12 6  o 127.0000 1.331000  128.9000 2.197000  125.1000 1.503000  3.801000       2.662000  
1 1 1 13 12 7  o 155.8000 1.609000  156.6000 2.640000  155.0000 1.841000  1.641000       3.218000  
1 1 1 13 12 8  f 99.88000 1.118000  97.38000 1.701000  102.4000 1.451000  -5.000000      2.236000  
1 1 1 13 12 9  o 62.46000 0.6642000 63.93000 0.8829000 60.99000 0.9926000 2.939000       1.328000  
1 1 1 13 12 10 o 67.09000 0.6883000 67.36000 0.9026000 66.82000 1.040000  0.5372000      1.377000  
1 1 1 13 12 11 o 47.95000 1.158000  47.95000 1.158000  ?        ?         ?              ?         
1 1 1 13 12 12 o 95.20000 1.071000  95.21000 1.357000  95.19000 1.658000  0.1628000E-01  2.142000  
1 1 1 13 12 13 f 5.410000 1.666000  6.115000 2.385000  4.704000 2.328000  1.411000       3.333000  
1 1 1 13 12 14 o 106.9000 1.090000  106.7000 1.159000  107.1000 1.846000  -0.4134000     2.180000  
1 1 1 13 12 15 o 78.18000 0.7307000 77.81000 0.8919000 78.55000 1.158000  -0.7401000     1.461000  
1 1 1 13 12 16 o 117.5000 1.036000  117.9000 1.273000  117.2000 1.634000  0.7276000      2.072000  
1 1 1 13 12 17 o 87.03000 0.7974000 87.10000 0.9781000 86.95000 1.260000  0.1514000      1.595000  
1 1 1 13 12 18 o 147.3000 1.281000  148.8000 1.587000  145.8000 2.011000  2.990000       2.562000  
1 1 1 13 12 19 o 142.5000 1.243000  144.0000 1.538000  141.1000 1.952000  2.900000       2.485000  
1 1 1 13 12 20 o 69.27000 0.6850000 70.18000 0.8434000 68.36000 1.080000  1.819000       1.370000  
1 1 1 13 12 21 o 52.15000 0.6116000 53.52000 0.7919000 50.78000 0.9322000 2.745000       1.223000  
1 1 1 13 12 22 o 44.52000 0.5470000 43.48000 0.6720000 45.56000 0.8633000 -2.082000      1.094000  
1 1 1 13 12 23 o 53.51000 0.5677000 54.33000 0.7019000 52.69000 0.8926000 1.633000       1.135000  
1 1 1 13 12 24 o 28.37000 0.5778000 28.60000 0.7866000 28.13000 0.8466000 0.4684000      1.156000  
1 1 1 13 12 25 o 9.490000 1.260000  9.402000 1.625000  9.579000 1.925000  -0.1766000     2.519000  
1 1 1 13 12 26 o 54.76000 0.5651000 54.40000 0.6916000 55.12000 0.8939000 -0.7205000     1.130000  
1 1 1 13 12 27 o 43.43000 0.6134000 43.74000 0.6441000 43.12000 1.044000  0.6141000      1.227000  
1 1 1 13 12 28 o 40.68000 0.6216000 40.57000 0.6347000 40.79000 1.069000  -0.2257000     1.243000  
1 1 1 13 12 29 o 54.96000 0.6034000 54.75000 0.7897000 55.17000 0.9125000 -0.4214000     1.207000  
1 1 1 13 12 30 o 56.37000 0.6166000 55.32000 0.7992000 57.41000 0.9392000 -2.092000      1.233000  
1 1 1 13 12 31 o 56.64000 0.7210000 55.13000 1.125000  58.16000 0.9018000 -3.024000      1.442000  
1 1 1 13 12 32 o 28.57000 0.6804000 28.82000 1.108000  28.33000 0.7898000 0.4865000      1.361000  
1 1 1 13 12 33 o 59.12000 0.6573000 59.05000 0.9394000 59.18000 0.9196000 -0.1352000     1.315000  
1 1 1 13 12 34 o 23.54000 0.7871000 22.79000 1.297000  24.30000 0.8914000 -1.512000      1.574000  
1 1 1 13 12 35 o 25.70000 0.6373000 25.69000 0.8943000 25.71000 0.9082000 -0.2618000E-01 1.275000  
1 1 1 13 12 36 o 30.44000 0.5798000 31.21000 0.7783000 29.67000 0.8596000 1.535000       1.160000  
1 1 1 13 12 37 o 9.176000 1.469000  8.786000 2.118000  9.565000 2.037000  -0.7795000     2.939000  
1 1 1 13 12 38 o 49.20000 0.5394000 49.72000 0.7774000 48.68000 0.7479000 1.037000       1.079000  
1 1 1 13 12 39 o 27.74000 0.5800000 27.49000 0.8539000 27.99000 0.7850000 -0.5004000     1.160000  
1 1 1 13 12 40 o 39.58000 0.5416000 39.69000 0.7819000 39.46000 0.7497000 0.2337000      1.083000  
1 1 1 13 12 41 o 13.74000 1.024000  13.14000 1.569000  14.34000 1.316000  -1.197000      2.047000  
1 1 1 13 12 42 o 21.49000 0.6903000 21.88000 1.011000  21.09000 0.9403000 0.7855000      1.381000  
1 1 1 13 12 43 o 11.52000 1.261000  10.25000 2.061000  12.78000 1.453000  -2.526000      2.521000  
1 1 1 13 12 44 o 24.61000 0.6432000 24.80000 0.9540000 24.41000 0.8630000 0.3960000      1.286000  
1 1 1 13 12 45 o 16.34000 1.107000  16.54000 1.848000  16.14000 1.220000  0.4076000      2.214000  
1 1 1 13 12 46 o 11.99000 1.487000  13.64000 2.246000  10.33000 1.951000  3.310000       2.975000  
1 1 1 13 12 47 f 38.07000 1.138000  35.78000 2.086000  40.36000 0.9107000 -4.581000      2.276000  
1 1 1 13 12 48 o 17.70000 2.263000  16.87000 4.088000  18.52000 1.942000  -1.646000      4.526000  
1 1 1 13 12 49 o 22.77000 2.158000  18.31000 4.046000  27.23000 1.506000  -8.915000      4.317000  
1 1 1 13 12 50 o 13.99000 2.768000  ?        ?         13.99000 2.768000  ?              ?         
1 1 1 13 12 53 o 13.11000 3.064000  ?        ?         13.11000 3.064000  ?              ?         
1 1 1 13 12 54 o 11.96000 3.136000  ?        ?         11.96000 3.136000  ?              ?         
1 1 1 13 13 0  o 162.8000 1.934000  162.8000 1.934000  162.8000 1.934000  0.000000       0.000000  
1 1 1 13 13 2  o 66.80000 0.8262000 68.88000 1.063000  64.73000 1.265000  4.146000       1.652000  
1 1 1 13 13 3  o 117.6000 1.086000  118.6000 1.651000  116.6000 1.410000  2.064000       2.171000  
1 1 1 13 13 4  o 86.02000 0.9468000 88.01000 1.566000  84.04000 1.065000  3.973000       1.894000  
1 1 1 13 13 5  o 121.8000 1.277000  123.2000 2.101000  120.5000 1.452000  2.692000       2.554000  
1 1 1 13 13 6  o 113.2000 1.190000  113.8000 1.951000  112.6000 1.365000  1.181000       2.380000  
1 1 1 13 13 7  o 115.9000 1.074000  117.8000 1.648000  114.0000 1.378000  3.801000       2.149000  
1 1 1 13 13 8  o 167.3000 1.402000  167.7000 1.987000  167.0000 1.977000  0.7065000      2.803000  
1 1 1 13 13 9  o 109.6000 1.338000  114.3000 1.964000  105.0000 1.818000  9.347000       2.677000  
1 1 1 13 13 10 o 100.4000 1.067000  100.3000 1.232000  100.6000 1.742000  -0.3238000     2.134000  
1 1 1 13 13 11 o 36.80000 0.8525000 38.20000 0.7936000 35.40000 1.509000  2.799000       1.705000  
1 1 1 13 13 12 o 86.41000 0.7906000 87.11000 0.9717000 85.70000 1.247000  1.411000       1.581000  
1 1 1 13 13 13 o 36.97000 0.6447000 37.86000 0.6774000 36.08000 1.097000  1.783000       1.289000  
1 1 1 13 13 14 o 33.29000 0.5683000 32.16000 0.7026000 34.41000 0.8934000 -2.251000      1.137000  
1 1 1 13 13 15 o 77.02000 0.7224000 77.04000 0.8835000 77.00000 1.143000  0.3787000E-01  1.445000  
1 1 1 13 13 16 o 108.6000 0.9647000 109.9000 1.198000  107.3000 1.513000  2.612000       1.929000  
1 1 1 13 13 17 o 31.95000 0.6572000 30.78000 0.8943000 33.11000 0.9631000 -2.329000      1.314000  
1 1 1 13 13 18 o 101.1000 0.9103000 101.4000 1.118000  100.8000 1.437000  0.5331000      1.821000  
1 1 1 13 13 19 o 69.28000 0.6828000 67.63000 0.8216000 70.93000 1.091000  -3.296000      1.366000  
1 1 1 13 13 20 o 71.45000 0.6853000 71.06000 0.8354000 71.84000 1.087000  -0.7722000     1.371000  
1 1 1 13 13 21 o 28.00000 0.5766000 26.81000 0.7296000 29.18000 0.8930000 -2.367000      1.153000  
1 1 1 13 13 22 o 13.83000 1.019000  15.52000 1.055000  12.14000 1.745000  3.374000       2.039000  
1 1 1 13 13 23 o 86.77000 0.7865000 87.49000 0.9699000 86.04000 1.238000  1.445000       1.573000  
1 1 1 13 13 24 o 56.15000 0.6058000 56.48000 0.8090000 55.82000 0.9019000 0.6562000      1.212000  
1 1 1 13 13 25 o 42.63000 0.5298000 43.43000 0.6905000 41.84000 0.8037000 1.591000       1.060000  
1 1 1 13 13 26 o 28.44000 0.5309000 27.89000 0.6707000 28.98000 0.8231000 -1.087000      1.062000  
1 1 1 13 13 27 o 30.85000 0.5243000 30.58000 0.6570000 31.12000 0.8172000 -0.5396000     1.049000  
1 1 1 13 13 28 o 72.42000 0.7900000 72.53000 0.8392000 72.31000 1.339000  0.2195000      1.580000  
1 1 1 13 13 29 o 38.97000 0.5538000 38.76000 0.7333000 39.18000 0.8302000 -0.4162000     1.108000  
1 1 1 13 13 30 o 6.066000 1.713000  6.505000 2.577000  5.628000 2.258000  0.8771000      3.426000  
1 1 1 13 13 31 o 10.79000 1.554000  9.026000 2.654000  12.55000 1.617000  -3.528000      3.108000  
1 1 1 13 13 32 o 58.43000 0.7498000 58.59000 0.9875000 58.26000 1.129000  0.3259000      1.500000  
1 1 1 13 13 33 f 5.481000 1.615000  6.165000 2.469000  4.797000 2.082000  1.368000       3.230000  
1 1 1 13 13 34 o 11.35000 1.181000  11.11000 1.817000  11.60000 1.510000  -0.4833000     2.362000  
1 1 1 13 13 35 o 5.556000 1.518000  5.372000 2.205000  5.740000 2.087000  -0.3679000     3.036000  
1 1 1 13 13 36 o 30.25000 0.5942000 31.45000 0.8313000 29.06000 0.8492000 2.397000       1.188000  
1 1 1 13 13 37 o 11.30000 1.218000  11.35000 1.701000  11.25000 1.744000  0.9880000E-01  2.436000  
1 1 1 13 13 38 o 23.72000 0.6684000 24.96000 0.8961000 22.48000 0.9919000 2.475000       1.337000  
1 1 1 13 13 39 o 7.493000 1.615000  7.606000 2.357000  7.379000 2.209000  0.2277000      3.231000  
1 1 1 13 13 40 o 21.93000 0.6812000 21.52000 1.009000  22.33000 0.9154000 -0.8141000     1.362000  
1 1 1 13 13 41 o 11.10000 1.325000  9.507000 2.193000  12.70000 1.487000  -3.188000      2.650000  
1 1 1 13 13 42 o 9.999000 1.409000  10.11000 2.086000  9.893000 1.895000  0.2120000      2.818000  
1 1 1 13 13 43 o 31.09000 0.5770000 30.70000 0.8520000 31.48000 0.7783000 -0.7822000     1.154000  
1 1 1 13 13 44 o 6.319000 1.772000  6.614000 2.723000  6.024000 2.268000  0.5901000      3.543000  
1 1 1 13 13 45 o 22.49000 0.8907000 21.67000 1.508000  23.30000 0.9485000 -1.637000      1.781000  
1 1 1 13 13 46 o 18.11000 2.104000  15.08000 4.043000  21.13000 1.168000  -6.056000      4.208000  
1 1 1 13 13 47 o 22.11000 1.783000  22.43000 3.112000  21.80000 1.741000  0.6223000      3.566000  
1 1 1 13 13 48 f 23.68000 1.694000  ?        ?         23.68000 1.694000  ?              ?         
1 1 1 13 13 49 o 23.47000 1.760000  ?        ?         23.47000 1.760000  ?              ?         
1 1 1 13 13 50 o 10.42000 3.312000  ?        ?         10.42000 3.312000  ?              ?         
1 1 1 13 13 51 o 21.37000 2.083000  ?        ?         21.37000 2.083000  ?              ?         
1 1 1 13 14 0  o 122.0000 1.467000  122.0000 1.467000  122.0000 1.467000  0.000000       0.000000  
1 1 1 13 14 1  o 77.59000 0.9216000 82.33000 1.475000  72.86000 1.106000  9.471000       1.843000  
1 1 1 13 14 2  o 116.2000 1.071000  116.1000 1.618000  116.3000 1.404000  -0.1764000     2.142000  
1 1 1 13 14 3  o 66.49000 0.8233000 70.12000 1.309000  62.85000 0.9994000 7.276000       1.647000  
1 1 1 13 14 4  o 111.6000 1.176000  112.6000 1.932000  110.6000 1.342000  2.021000       2.352000  
1 1 1 13 14 5  o 73.96000 0.9703000 73.10000 1.363000  74.81000 1.381000  -1.712000      1.941000  
1 1 1 13 14 6  o 91.65000 0.9932000 92.40000 1.634000  90.90000 1.129000  1.504000       1.986000  
1 1 1 13 14 7  o 43.12000 0.7986000 43.32000 1.159000  42.91000 1.099000  0.4138000      1.597000  
1 1 1 13 14 8  o 100.9000 1.069000  102.5000 1.256000  99.28000 1.731000  3.179000       2.139000  
1 1 1 13 14 9  o 98.36000 1.349000  98.44000 1.214000  98.28000 2.408000  0.1617000      2.697000  
1 1 1 13 14 10 o 76.60000 1.156000  76.60000 1.156000  ?        ?         ?              ?         
1 1 1 13 14 11 o 48.30000 0.5668000 47.76000 0.6934000 48.84000 0.8969000 -1.079000      1.134000  
1 1 1 13 14 12 o 52.30000 0.5798000 53.01000 0.7137000 51.59000 0.9140000 1.417000       1.160000  
1 1 1 13 14 13 o 52.70000 0.6145000 53.12000 0.8164000 52.28000 0.9188000 0.8374000      1.229000  
1 1 1 13 14 14 o 31.49000 0.6301000 30.73000 0.8524000 32.25000 0.9282000 -1.521000      1.260000  
1 1 1 13 14 15 o 8.817000 1.574000  10.92000 1.802000  6.711000 2.581000  4.214000       3.148000  
1 1 1 13 14 16 o 83.99000 0.8189000 84.41000 1.082000  83.57000 1.230000  0.8390000      1.638000  
1 1 1 13 14 17 o 11.82000 1.688000  9.232000 2.483000  14.40000 2.288000  -5.171000      3.377000  
1 1 1 13 14 18 o 32.51000 0.5694000 31.21000 0.7143000 33.81000 0.8869000 -2.606000      1.139000  
1 1 1 13 14 19 o 54.01000 0.5774000 53.07000 0.7073000 54.94000 0.9129000 -1.870000      1.155000  
1 1 1 13 14 20 o 59.72000 0.6022000 59.51000 0.7385000 59.93000 0.9514000 -0.4157000     1.204000  
1 1 1 13 14 21 o 68.69000 0.6548000 68.85000 0.8049000 68.54000 1.033000  0.3075000      1.310000  
1 1 1 13 14 22 o 13.16000 0.9483000 12.86000 1.220000  13.46000 1.452000  -0.6048000     1.897000  
1 1 1 13 14 23 o 46.90000 0.5302000 47.61000 0.6599000 46.19000 0.8301000 1.416000       1.060000  
1 1 1 13 14 24 o 82.97000 0.7595000 82.73000 0.9262000 83.22000 1.204000  -0.4906000     1.519000  
1 1 1 13 14 25 o 9.240000 1.336000  8.198000 1.928000  10.28000 1.849000  -2.085000      2.672000  
1 1 1 13 14 26 o 47.28000 0.5300000 47.72000 0.6616000 46.84000 0.8283000 0.8776000      1.060000  
1 1 1 13 14 27 o 57.72000 0.5859000 58.13000 0.7285000 57.30000 0.9178000 0.8278000      1.172000  
1 1 1 13 14 28 o 28.78000 0.5319000 28.47000 0.6858000 29.10000 0.8132000 -0.6364000     1.064000  
1 1 1 13 14 29 o 40.68000 0.6660000 41.31000 1.052000  40.05000 0.8165000 1.258000       1.332000  
1 1 1 13 14 30 o 26.59000 0.6669000 26.30000 1.014000  26.89000 0.8666000 -0.5929000     1.334000  
1 1 1 13 14 31 o 54.18000 0.6549000 54.66000 0.9535000 53.71000 0.8981000 0.9501000      1.310000  
1 1 1 13 14 32 o 24.44000 0.7903000 23.83000 1.082000  25.05000 1.153000  -1.217000      1.581000  
1 1 1 13 14 33 o 16.83000 0.7928000 15.53000 1.234000  18.13000 0.9958000 -2.599000      1.586000  
1 1 1 13 14 34 o 33.03000 0.5405000 32.52000 0.7736000 33.55000 0.7551000 -1.030000      1.081000  
1 1 1 13 14 35 o 12.22000 1.101000  12.61000 1.626000  11.82000 1.486000  0.7945000      2.202000  
1 1 1 13 14 36 f 14.63000 0.9064000 14.93000 1.377000  14.33000 1.178000  0.5998000      1.813000  
1 1 1 13 14 37 o 29.80000 0.5681000 29.94000 0.8618000 29.67000 0.7405000 0.2793000      1.136000  
1 1 1 13 14 38 o 25.51000 0.6571000 26.25000 0.8915000 24.77000 0.9656000 1.478000       1.314000  
1 1 1 13 14 39 o 16.52000 0.9257000 15.53000 1.334000  17.52000 1.283000  -1.985000      1.851000  
1 1 1 13 14 40 o 19.47000 0.8113000 19.90000 1.103000  19.04000 1.190000  0.8623000      1.623000  
1 1 1 13 14 41 o 45.34000 0.5488000 45.34000 0.7966000 45.33000 0.7551000 0.8095000E-02  1.098000  
1 1 1 13 14 42 o 13.67000 1.115000  12.24000 1.821000  15.10000 1.288000  -2.856000      2.230000  
1 1 1 13 14 43 o 27.75000 0.7711000 27.78000 1.292000  27.72000 0.8414000 0.5924000E-01  1.542000  
1 1 1 13 14 44 o 26.46000 0.8070000 25.76000 1.367000  27.16000 0.8575000 -1.394000      1.614000  
1 1 1 13 14 45 o 28.70000 1.440000  27.70000 2.535000  29.71000 1.365000  -2.010000      2.880000  
1 1 1 13 14 46 o 27.72000 1.466000  ?        ?         27.72000 1.466000  ?              ?         
1 1 1 13 14 47 o 8.901000 3.169000  ?        ?         8.901000 3.169000  ?              ?         
1 1 1 13 14 48 o 27.05000 1.598000  ?        ?         27.05000 1.598000  ?              ?         
1 1 1 13 14 49 o 10.87000 3.298000  ?        ?         10.87000 3.298000  ?              ?         
1 1 1 13 14 50 o 17.32000 2.392000  ?        ?         17.32000 2.392000  ?              ?         
1 1 1 13 14 51 o 35.34000 1.550000  ?        ?         35.34000 1.550000  ?              ?         
1 1 1 13 15 0  o 124.5000 1.498000  124.5000 1.498000  124.5000 1.498000  0.000000       0.000000  
1 1 1 13 15 1  o 94.06000 0.8908000 94.33000 1.348000  93.79000 1.165000  0.5439000      1.782000  
1 1 1 13 15 2  o 108.6000 1.009000  108.0000 1.519000  109.2000 1.328000  -1.187000      2.017000  
1 1 1 13 15 3  o 82.30000 0.9090000 81.49000 1.480000  83.12000 1.056000  -1.628000      1.818000  
1 1 1 13 15 4  o 118.1000 1.237000  117.3000 2.015000  119.0000 1.434000  -1.698000      2.473000  
1 1 1 13 15 5  o 51.90000 0.8371000 44.09000 1.151000  59.71000 1.216000  -15.62000      1.674000  
1 1 1 13 15 6  o 106.3000 1.121000  106.6000 1.299000  106.0000 1.828000  0.5104000      2.243000  
1 1 1 13 15 7  o 40.25000 1.186000  40.25000 1.186000  ?        ?         ?              ?         
1 1 1 13 15 8  o 105.0000 1.104000  106.6000 1.301000  103.4000 1.784000  3.193000       2.208000  
1 1 1 13 15 9  o 100.8000 1.029000  102.7000 1.127000  98.85000 1.722000  3.873000       2.058000  
1 1 1 13 15 10 o 83.68000 0.8125000 83.39000 1.063000  83.97000 1.229000  -0.5792000     1.625000  
1 1 1 13 15 11 o 25.52000 0.8057000 24.69000 0.9829000 26.35000 1.277000  -1.664000      1.611000  
1 1 1 13 15 12 o 62.84000 0.6379000 63.02000 0.7836000 62.65000 1.007000  0.3678000      1.276000  
1 1 1 13 15 13 o 79.39000 0.7534000 78.30000 0.9129000 80.48000 1.199000  -2.179000      1.507000  
1 1 1 13 15 14 o 38.86000 0.6240000 40.14000 0.8194000 37.59000 0.9413000 2.542000       1.248000  
1 1 1 13 15 15 o 56.12000 0.6088000 56.36000 0.7500000 55.88000 0.9592000 0.4770000      1.218000  
1 1 1 13 15 16 o 30.05000 0.5985000 29.84000 0.7449000 30.27000 0.9368000 -0.4316000     1.197000  
1 1 1 13 15 17 o 136.1000 1.189000  137.1000 1.467000  135.2000 1.872000  1.900000       2.378000  
1 1 1 13 15 18 o 56.13000 0.6093000 57.16000 0.8009000 55.10000 0.9184000 2.057000       1.219000  
1 1 1 13 15 19 f 82.93000 0.7989000 82.43000 1.044000  83.43000 1.209000  -1.002000      1.598000  
1 1 1 13 15 20 o 86.79000 0.7881000 87.23000 0.9696000 86.35000 1.243000  0.8783000      1.576000  
1 1 1 13 15 21 o 70.30000 0.6684000 69.85000 0.8162000 70.76000 1.059000  -0.9121000     1.337000  
1 1 1 13 15 22 o 105.6000 0.9350000 107.1000 1.163000  104.2000 1.465000  2.881000       1.870000  
1 1 1 13 15 23 o 41.96000 0.5168000 41.75000 0.6501000 42.17000 0.8036000 -0.4229000     1.034000  
1 1 1 13 15 24 o 41.12000 0.5130000 40.37000 0.6407000 41.87000 0.8015000 -1.505000      1.026000  
1 1 1 13 15 25 o 46.18000 0.5295000 45.40000 0.6588000 46.97000 0.8292000 -1.570000      1.059000  
1 1 1 13 15 26 o 41.41000 0.5155000 41.04000 0.6511000 41.79000 0.7994000 -0.7468000     1.031000  
1 1 1 13 15 27 f 61.62000 0.6086000 62.70000 0.7661000 60.53000 0.9458000 2.165000       1.217000  
1 1 1 13 15 28 o 46.56000 0.6013000 46.80000 0.8678000 46.32000 0.8325000 0.4801000      1.203000  
1 1 1 13 15 29 o 9.290000 1.502000  6.984000 2.510000  11.60000 1.651000  -4.612000      3.004000  
1 1 1 13 15 30 o 19.77000 0.8220000 19.13000 1.276000  20.41000 1.037000  -1.277000      1.644000  
1 1 1 13 15 31 o 40.94000 0.6682000 41.01000 0.9017000 40.87000 0.9865000 0.1356000      1.336000  
1 1 1 13 15 32 o 13.58000 1.069000  14.55000 1.327000  12.62000 1.676000  1.924000       2.138000  
1 1 1 13 15 33 o 41.91000 0.5607000 40.98000 0.7455000 42.85000 0.8378000 -1.874000      1.121000  
1 1 1 13 15 34 o 40.05000 0.5137000 39.96000 0.7508000 40.14000 0.7012000 -0.1831000     1.027000  
1 1 1 13 15 35 o 15.28000 0.8816000 14.79000 1.325000  15.76000 1.163000  -0.9744000     1.763000  
1 1 1 13 15 36 o 16.90000 0.8571000 16.15000 1.335000  17.64000 1.075000  -1.483000      1.714000  
1 1 1 13 15 37 o 26.69000 0.6477000 26.66000 0.9732000 26.73000 0.8550000 -0.6654000E-01 1.295000  
1 1 1 13 15 38 o 20.64000 0.7400000 20.23000 1.143000  21.05000 0.9401000 -0.8239000     1.480000  
1 1 1 13 15 39 o 33.97000 0.6021000 33.78000 0.8150000 34.16000 0.8865000 -0.3785000     1.204000  
1 1 1 13 15 40 o 12.78000 1.226000  14.30000 1.481000  11.25000 1.955000  3.051000       2.453000  
1 1 1 13 15 41 o 28.99000 0.6563000 28.87000 0.9071000 29.10000 0.9487000 -0.2280000     1.313000  
1 1 1 13 15 42 o 17.67000 1.098000  16.75000 1.907000  18.58000 1.089000  -1.825000      2.197000  
1 1 1 13 15 43 o 42.68000 0.7789000 42.28000 1.168000  43.07000 1.030000  -0.7954000     1.558000  
1 1 1 13 15 44 o 37.26000 1.334000  37.71000 2.319000  36.80000 1.317000  0.9105000      2.667000  
1 1 1 13 15 45 o 14.36000 2.351000  ?        ?         14.36000 2.351000  ?              ?         
1 1 1 13 15 46 o 24.56000 1.616000  ?        ?         24.56000 1.616000  ?              ?         
1 1 1 13 15 47 o 5.498000 2.565000  ?        ?         5.498000 2.565000  ?              ?         
1 1 1 13 15 48 o 25.27000 1.698000  ?        ?         25.27000 1.698000  ?              ?         
1 1 1 13 15 49 o 12.08000 3.223000  ?        ?         12.08000 3.223000  ?              ?         
1 1 1 13 16 0  o 47.00000 1.085000  47.00000 1.085000  47.00000 1.085000  0.000000       0.000000  
1 1 1 13 16 1  o 101.6000 1.455000  103.3000 2.542000  99.91000 1.418000  3.373000       2.911000  
1 1 1 13 16 2  o 32.83000 1.146000  ?        ?         32.83000 1.146000  ?              ?         
1 1 1 13 16 3  o 107.9000 1.202000  107.5000 1.524000  108.2000 1.860000  -0.6521000     2.404000  
1 1 1 13 16 4  o 125.5000 1.154000  124.8000 1.741000  126.2000 1.515000  -1.357000      2.308000  
1 1 1 13 16 5  o 89.65000 1.037000  86.16000 1.267000  93.14000 1.642000  -6.977000      2.074000  
1 1 1 13 16 6  o 76.75000 0.8569000 77.82000 1.011000  75.68000 1.384000  2.132000       1.714000  
1 1 1 13 16 7  o 98.56000 1.048000  99.71000 1.232000  97.41000 1.697000  2.302000       2.097000  
1 1 1 13 16 8  o 61.84000 0.8738000 61.84000 0.8738000 ?        ?         ?              ?         
1 1 1 13 16 9  o 80.48000 0.7593000 79.90000 0.9229000 81.07000 1.206000  -1.173000      1.519000  
1 1 1 13 16 10 o 48.23000 0.5919000 47.94000 0.7224000 48.51000 0.9380000 -0.5655000     1.184000  
1 1 1 13 16 11 o 83.36000 0.7766000 83.68000 0.9541000 83.03000 1.226000  0.6518000      1.553000  
1 1 1 13 16 12 o 48.42000 0.5855000 49.70000 0.7282000 47.15000 0.9171000 2.543000       1.171000  
1 1 1 13 16 13 o 62.80000 0.6680000 62.57000 0.8778000 63.03000 1.007000  -0.4511000     1.336000  
1 1 1 13 16 14 o 52.03000 0.5752000 52.65000 0.7112000 51.42000 0.9041000 1.239000       1.150000  
1 1 1 13 16 15 o 13.75000 1.052000  14.30000 1.234000  13.21000 1.704000  1.090000       2.104000  
1 1 1 13 16 16 o 38.93000 0.5668000 38.66000 0.7567000 39.19000 0.8441000 -0.5363000     1.134000  
1 1 1 13 16 17 o 94.18000 0.8456000 95.26000 1.047000  93.10000 1.328000  2.163000       1.691000  
1 1 1 13 16 18 o 35.83000 0.5594000 34.76000 0.7546000 36.90000 0.8259000 -2.149000      1.119000  
1 1 1 13 16 19 f 72.62000 0.6831000 72.79000 0.8402000 72.46000 1.077000  0.3323000      1.366000  
1 1 1 13 16 20 o 25.98000 0.6126000 25.32000 0.8589000 26.65000 0.8737000 -1.328000      1.225000  
1 1 1 13 16 21 o 23.09000 0.5937000 23.48000 0.7609000 22.71000 0.9116000 0.7727000      1.187000  
1 1 1 13 16 22 o 24.51000 0.5750000 24.45000 0.7413000 24.56000 0.8793000 -0.1125000     1.150000  
1 1 1 13 16 23 o 27.89000 0.5557000 28.98000 0.7278000 26.80000 0.8398000 2.187000       1.111000  
1 1 1 13 16 24 o 62.64000 0.6134000 62.78000 0.7588000 62.51000 0.9639000 0.2662000      1.227000  
1 1 1 13 16 25 o 15.42000 0.8128000 15.04000 1.105000  15.81000 1.192000  -0.7769000     1.626000  
1 1 1 13 16 26 o 17.12000 0.7527000 17.56000 0.9778000 16.67000 1.144000  0.8877000      1.505000  
1 1 1 13 16 27 o 44.03000 0.5944000 45.22000 0.8715000 42.84000 0.8084000 2.376000       1.189000  
1 1 1 13 16 28 o 28.48000 0.5503000 28.80000 0.7251000 28.15000 0.8280000 0.6494000      1.101000  
1 1 1 13 16 29 o 33.28000 0.6658000 34.23000 0.9297000 32.34000 0.9534000 1.886000       1.332000  
1 1 1 13 16 30 o 50.73000 0.6308000 50.83000 0.9428000 50.63000 0.8383000 0.1999000      1.262000  
1 1 1 13 16 31 o 61.81000 0.6527000 61.33000 0.8656000 62.29000 0.9770000 -0.9566000     1.305000  
1 1 1 13 16 32 o 44.59000 0.5699000 44.25000 0.7662000 44.92000 0.8439000 -0.6713000     1.140000  
1 1 1 13 16 33 o 34.49000 0.5726000 34.62000 0.7745000 34.36000 0.8434000 0.2608000      1.145000  
1 1 1 13 16 34 o 19.05000 0.8041000 18.83000 1.094000  19.26000 1.179000  -0.4279000     1.608000  
1 1 1 13 16 35 o 34.77000 0.5331000 33.88000 0.7905000 35.66000 0.7153000 -1.775000      1.066000  
1 1 1 13 16 36 o 13.92000 1.064000  12.35000 1.707000  15.48000 1.270000  -3.135000      2.128000  
1 1 1 13 16 37 o 35.43000 0.5857000 35.86000 0.8574000 35.00000 0.7981000 0.8583000      1.171000  
1 1 1 13 16 38 o 41.36000 0.5868000 41.68000 0.8556000 41.04000 0.8033000 0.6342000      1.174000  
1 1 1 13 16 39 o 17.72000 0.8834000 17.35000 1.334000  18.09000 1.158000  -0.7396000     1.767000  
1 1 1 13 16 40 o 8.908000 1.570000  8.307000 2.401000  9.509000 2.025000  -1.202000      3.141000  
1 1 1 13 16 41 o 42.36000 1.025000  ?        ?         42.36000 1.025000  ?              ?         
1 1 1 13 16 42 o 28.03000 0.8599000 28.87000 1.300000  27.19000 1.126000  1.677000       1.720000  
1 1 1 13 16 43 o 23.50000 1.525000  ?        ?         23.50000 1.525000  ?              ?         
1 1 1 13 16 44 o 23.83000 1.531000  ?        ?         23.83000 1.531000  ?              ?         
1 1 1 13 16 45 o 13.48000 2.608000  ?        ?         13.48000 2.608000  ?              ?         
1 1 1 13 16 46 f 26.62000 1.552000  ?        ?         26.62000 1.552000  ?              ?         
1 1 1 13 16 47 o 16.02000 2.168000  ?        ?         16.02000 2.168000  ?              ?         
1 1 1 13 17 0  o 76.47000 1.434000  76.47000 1.434000  76.47000 1.434000  0.000000       0.000000  
1 1 1 13 17 1  o 80.40000 0.9556000 79.80000 1.479000  81.00000 1.211000  -1.195000      1.911000  
1 1 1 13 17 2  o 71.36000 0.8761000 69.69000 1.112000  73.03000 1.354000  -3.342000      1.752000  
1 1 1 13 17 3  o 29.41000 0.8643000 29.03000 1.222000  29.79000 1.222000  -0.7604000     1.729000  
1 1 1 13 17 4  o 69.43000 0.7673000 68.47000 1.082000  70.38000 1.089000  -1.912000      1.535000  
1 1 1 13 17 5  o 112.5000 1.183000  113.3000 1.381000  111.8000 1.922000  1.552000       2.367000  
1 1 1 13 17 6  o 71.04000 1.381000  71.04000 1.381000  ?        ?         ?              ?         
1 1 1 13 17 7  o 70.64000 0.8222000 69.89000 0.9365000 71.38000 1.352000  -1.484000      1.644000  
1 1 1 13 17 8  o 147.3000 1.281000  149.3000 1.592000  145.3000 2.006000  4.006000       2.561000  
1 1 1 13 17 9  o 32.87000 0.9279000 32.87000 0.9279000 ?        ?         ?              ?         
1 1 1 13 17 10 o 87.48000 0.7993000 88.57000 0.9905000 86.38000 1.255000  2.188000       1.599000  
1 1 1 13 17 11 o 98.71000 0.8852000 99.28000 1.090000  98.15000 1.395000  1.135000       1.770000  
1 1 1 13 17 12 o 83.11000 0.7657000 83.16000 0.9378000 83.06000 1.211000  0.1028000      1.531000  
1 1 1 13 17 13 o 69.24000 0.7004000 68.44000 0.9172000 70.04000 1.059000  -1.599000      1.401000  
1 1 1 13 17 14 o 66.10000 0.6410000 66.22000 0.7880000 65.98000 1.011000  0.2393000      1.282000  
1 1 1 13 17 15 o 15.78000 0.8514000 16.15000 1.041000  15.41000 1.348000  0.7459000      1.703000  
1 1 1 13 17 16 o 8.786000 1.516000  9.794000 1.971000  7.779000 2.303000  2.015000       3.031000  
1 1 1 13 17 17 o 13.54000 0.9286000 12.44000 1.285000  14.64000 1.341000  -2.201000      1.857000  
1 1 1 13 17 18 o 56.36000 0.5762000 56.73000 0.7152000 55.99000 0.9036000 0.7382000      1.152000  
1 1 1 13 17 19 o 31.20000 0.5239000 30.81000 0.6615000 31.60000 0.8125000 -0.7967000     1.048000  
1 1 1 13 17 20 o 39.39000 0.5086000 39.62000 0.6393000 39.16000 0.7912000 0.4520000      1.017000  
1 1 1 13 17 21 o 32.46000 0.5136000 32.11000 0.6522000 32.81000 0.7935000 -0.6979000     1.027000  
1 1 1 13 17 22 o 26.39000 0.5566000 25.98000 0.7263000 26.80000 0.8437000 -0.8179000     1.113000  
1 1 1 13 17 23 o 26.86000 0.5534000 26.98000 0.7083000 26.75000 0.8505000 0.2287000      1.107000  
1 1 1 13 17 24 o 25.14000 0.5688000 24.68000 0.7400000 25.60000 0.8639000 -0.9171000     1.138000  
1 1 1 13 17 25 o 33.08000 0.5375000 33.19000 0.7228000 32.96000 0.7958000 0.2344000      1.075000  
1 1 1 13 17 26 o 44.96000 0.5996000 45.31000 0.8775000 44.60000 0.8173000 0.7082000      1.199000  
1 1 1 13 17 27 o 23.72000 0.5993000 23.68000 0.8061000 23.77000 0.8870000 -0.8927000E-01 1.199000  
1 1 1 13 17 28 o 35.72000 0.6168000 35.95000 0.7926000 35.49000 0.9453000 0.4577000      1.234000  
1 1 1 13 17 29 o 35.22000 0.6630000 35.60000 0.9274000 34.84000 0.9479000 0.7667000      1.326000  
1 1 1 13 17 30 o 17.18000 0.7642000 17.03000 1.196000  17.33000 0.9515000 -0.2956000     1.528000  
1 1 1 13 17 31 f 48.10000 0.5309000 48.74000 0.7824000 47.46000 0.7177000 1.277000       1.062000  
1 1 1 13 17 32 o 28.92000 0.6100000 28.98000 0.8293000 28.87000 0.8948000 0.1110000      1.220000  
1 1 1 13 17 33 o 58.50000 0.6378000 58.45000 0.8454000 58.55000 0.9552000 -0.1049000     1.276000  
1 1 1 13 17 34 o 31.32000 0.6141000 31.91000 0.8243000 30.73000 0.9105000 1.181000       1.228000  
1 1 1 13 17 35 o 14.14000 1.147000  15.02000 1.415000  13.26000 1.804000  1.765000       2.293000  
1 1 1 13 17 36 o 59.31000 0.6024000 58.63000 0.8660000 59.99000 0.8375000 -1.360000      1.205000  
1 1 1 13 17 37 o 15.57000 0.9265000 14.77000 1.443000  16.37000 1.162000  -1.603000      1.853000  
1 1 1 13 17 38 o 24.37000 0.6660000 24.31000 0.9613000 24.43000 0.9219000 -0.1143000     1.332000  
1 1 1 13 17 39 o 10.69000 1.467000  11.09000 2.139000  10.29000 2.008000  0.8009000      2.933000  
1 1 1 13 17 40 o 20.88000 1.080000  22.23000 1.721000  19.52000 1.307000  2.709000       2.161000  
1 1 1 13 17 41 o 32.32000 0.8829000 31.96000 1.430000  32.69000 1.036000  -0.7280000     1.766000  
1 1 1 13 17 44 o 9.904000 3.016000  ?        ?         9.904000 3.016000  ?              ?         
1 1 1 13 18 0  o 65.40000 1.283000  65.40000 1.283000  65.40000 1.283000  0.000000       0.000000  
1 1 1 13 18 1  o 61.93000 0.7995000 61.97000 1.008000  61.90000 1.241000  0.7291000E-01  1.599000  
1 1 1 13 18 2  o 33.16000 0.7307000 30.48000 1.020000  35.85000 1.046000  -5.370000      1.461000  
1 1 1 13 18 3  o 32.12000 1.087000  ?        ?         32.12000 1.087000  ?              ?         
1 1 1 13 18 4  o 66.47000 0.9840000 66.56000 0.9009000 66.38000 1.750000  0.1778000      1.968000  
1 1 1 13 18 5  o 24.21000 0.8775000 17.25000 1.362000  31.18000 1.107000  -13.93000      1.755000  
1 1 1 13 18 6  o 100.8000 1.030000  101.5000 1.110000  99.97000 1.736000  1.581000       2.061000  
1 1 1 13 18 7  o 76.05000 0.7477000 75.36000 0.9740000 76.74000 1.135000  -1.381000      1.495000  
1 1 1 13 18 8  o 85.78000 0.7829000 86.11000 0.9627000 85.46000 1.235000  0.6536000      1.566000  
1 1 1 13 18 9  o 52.46000 0.6411000 53.92000 0.7000000 51.00000 1.074000  2.915000       1.282000  
1 1 1 13 18 10 o 40.65000 0.6094000 39.45000 0.8895000 41.86000 0.8333000 -2.406000      1.219000  
1 1 1 13 18 11 o 48.54000 0.5432000 48.02000 0.6642000 49.06000 0.8598000 -1.046000      1.086000  
1 1 1 13 18 12 o 59.86000 0.5978000 59.54000 0.7292000 60.19000 0.9474000 -0.6557000     1.196000  
1 1 1 13 18 13 o 33.00000 0.5270000 32.34000 0.6554000 33.66000 0.8255000 -1.320000      1.054000  
1 1 1 13 18 14 o 48.48000 0.5398000 48.51000 0.6628000 48.45000 0.8523000 0.5465000E-01  1.080000  
1 1 1 13 18 15 o 53.05000 0.5588000 52.92000 0.6892000 53.17000 0.8798000 -0.2451000     1.118000  
1 1 1 13 18 16 o 43.54000 0.5204000 42.74000 0.6456000 44.34000 0.8165000 -1.602000      1.041000  
1 1 1 13 18 17 f 28.63000 0.5411000 28.98000 0.6779000 28.28000 0.8437000 0.7059000      1.082000  
1 1 1 13 18 18 o 100.5000 0.8959000 101.2000 1.105000  99.91000 1.410000  1.254000       1.792000  
1 1 1 13 18 19 o 23.40000 0.6499000 21.50000 0.9517000 25.31000 0.8851000 -3.803000      1.300000  
1 1 1 13 18 20 o 23.19000 0.5967000 23.00000 0.7801000 23.39000 0.9031000 -0.3970000     1.193000  
1 1 1 13 18 21 o 42.59000 0.5185000 44.16000 0.6566000 41.02000 0.8026000 3.138000       1.037000  
1 1 1 13 18 22 o 25.11000 0.5717000 25.42000 0.7286000 24.79000 0.8812000 0.6356000      1.143000  
1 1 1 13 18 23 o 12.99000 1.007000  14.57000 1.136000  11.41000 1.664000  3.154000       2.015000  
1 1 1 13 18 24 o 31.43000 0.6074000 31.67000 0.9081000 31.19000 0.8069000 0.4820000      1.215000  
1 1 1 13 18 25 o 59.65000 0.6756000 60.22000 0.9765000 59.07000 0.9340000 1.150000       1.351000  
1 1 1 13 18 26 o 27.40000 0.5669000 27.58000 0.7467000 27.23000 0.8531000 0.3494000      1.134000  
1 1 1 13 18 27 o 16.18000 0.9341000 16.11000 1.289000  16.26000 1.353000  -0.1497000     1.868000  
1 1 1 13 18 28 o 30.19000 0.5955000 30.09000 0.7228000 30.30000 0.9464000 -0.2067000     1.191000  
1 1 1 13 18 29 o 11.95000 1.124000  12.54000 1.558000  11.36000 1.620000  1.175000       2.248000  
1 1 1 13 18 30 o 44.32000 0.5654000 45.35000 0.7787000 43.30000 0.8200000 2.049000       1.131000  
1 1 1 13 18 31 f 20.59000 0.6808000 19.88000 1.088000  21.30000 0.8181000 -1.416000      1.362000  
1 1 1 13 18 32 o 39.60000 0.5204000 39.75000 0.7748000 39.45000 0.6948000 0.3018000      1.041000  
1 1 1 13 18 33 o 11.32000 1.331000  8.660000 2.348000  13.99000 1.253000  -5.326000      2.662000  
1 1 1 13 18 34 o 42.72000 0.6895000 42.94000 0.7998000 42.50000 1.123000  0.4338000      1.379000  
1 1 1 13 18 35 o 45.47000 0.5926000 45.43000 0.7912000 45.50000 0.8823000 -0.7446000E-01 1.185000  
1 1 1 13 18 36 f 13.94000 1.156000  12.21000 1.754000  15.67000 1.506000  -3.460000      2.312000  
1 1 1 13 18 37 f 27.73000 0.6659000 27.00000 0.9046000 28.46000 0.9773000 -1.459000      1.332000  
1 1 1 13 18 38 o 9.286000 1.603000  10.94000 2.012000  7.628000 2.495000  3.316000       3.205000  
1 1 1 13 18 39 f 26.17000 0.9416000 26.62000 1.514000  25.73000 1.119000  0.8961000      1.883000  
1 1 1 13 18 40 o 15.77000 1.858000  16.11000 2.286000  15.43000 2.930000  0.6811000      3.716000  
1 1 1 13 19 0  o 99.83000 1.421000  99.83000 1.421000  99.83000 1.421000  0.000000       0.000000  
1 1 1 13 19 1  o 89.77000 1.030000  87.95000 1.275000  91.59000 1.617000  -3.635000      2.060000  
1 1 1 13 19 2  o 49.75000 0.9812000 44.45000 1.096000  55.05000 1.628000  -10.60000      1.962000  
1 1 1 13 19 3  o 92.23000 1.269000  92.84000 1.148000  91.63000 2.264000  1.211000       2.539000  
1 1 1 13 19 4  o 45.19000 0.7944000 45.05000 0.7425000 45.34000 1.405000  -0.2847000     1.589000  
1 1 1 13 19 5  o 43.77000 0.9006000 40.63000 1.116000  46.92000 1.414000  -6.291000      1.801000  
1 1 1 13 19 6  o 65.67000 0.7148000 65.46000 1.010000  65.89000 1.011000  -0.4328000     1.430000  
1 1 1 13 19 7  o 28.74000 0.6820000 28.74000 0.6820000 ?        ?         ?              ?         
1 1 1 13 19 8  o 40.25000 0.5913000 40.33000 0.6327000 40.16000 0.9990000 0.1691000      1.183000  
1 1 1 13 19 9  o 25.43000 0.6120000 24.89000 0.8003000 25.98000 0.9260000 -1.086000      1.224000  
1 1 1 13 19 10 o 103.5000 0.9174000 104.8000 1.138000  102.2000 1.439000  2.603000       1.835000  
1 1 1 13 19 11 o 33.13000 0.6330000 32.64000 0.7476000 33.62000 1.022000  -0.9740000     1.266000  
1 1 1 13 19 12 o 36.64000 0.5139000 37.04000 0.6261000 36.24000 0.8151000 0.7908000      1.028000  
1 1 1 13 19 13 o 56.52000 0.5775000 56.39000 0.7054000 56.64000 0.9146000 -0.2494000     1.155000  
1 1 1 13 19 14 o 21.84000 0.6320000 23.12000 0.7394000 20.57000 1.025000  2.551000       1.264000  
1 1 1 13 19 15 f 51.76000 0.5499000 51.42000 0.6772000 52.10000 0.8665000 -0.6833000     1.100000  
1 1 1 13 19 16 o 23.63000 0.5978000 24.35000 0.7353000 22.92000 0.9427000 1.423000       1.196000  
1 1 1 13 19 17 o 15.08000 0.8420000 14.65000 1.101000  15.51000 1.274000  -0.8600000     1.684000  
1 1 1 13 19 18 o 46.42000 0.5321000 45.47000 0.6577000 47.37000 0.8367000 -1.896000      1.064000  
1 1 1 13 19 19 o 30.24000 0.5700000 29.59000 0.7931000 30.89000 0.8189000 -1.302000      1.140000  
1 1 1 13 19 20 o 23.22000 0.6071000 22.16000 0.8092000 24.28000 0.9053000 -2.116000      1.214000  
1 1 1 13 19 21 o 26.69000 0.5559000 26.64000 0.7233000 26.75000 0.8443000 -0.1124000     1.112000  
1 1 1 13 19 22 o 47.89000 0.5679000 48.11000 0.7734000 47.66000 0.8317000 0.4528000      1.136000  
1 1 1 13 19 23 o 16.07000 0.9416000 15.67000 1.481000  16.48000 1.163000  -0.8059000     1.883000  
1 1 1 13 19 24 o 20.04000 0.7798000 19.65000 1.204000  20.42000 0.9917000 -0.7739000     1.560000  
1 1 1 13 19 25 o 20.17000 0.6806000 19.13000 0.9508000 21.21000 0.9740000 -2.088000      1.361000  
1 1 1 13 19 26 o 23.77000 0.7128000 23.82000 0.9571000 23.72000 1.056000  0.9214000E-01  1.426000  
1 1 1 13 19 27 o 27.96000 0.6134000 27.88000 0.7428000 28.03000 0.9764000 -0.1517000     1.227000  
1 1 1 13 19 28 o 24.10000 0.6058000 23.22000 0.8438000 24.98000 0.8694000 -1.753000      1.212000  
1 1 1 13 19 29 o 16.48000 0.7869000 16.96000 1.179000  16.01000 1.043000  0.9454000      1.574000  
1 1 1 13 19 30 o 32.96000 0.5304000 33.03000 0.8032000 32.90000 0.6928000 0.1291000      1.061000  
1 1 1 13 19 31 o 17.73000 0.7881000 17.32000 1.245000  18.15000 0.9669000 -0.8277000     1.576000  
1 1 1 13 19 32 o 32.35000 0.5509000 32.82000 0.8344000 31.88000 0.7195000 0.9421000      1.102000  
1 1 1 13 19 33 o 12.39000 1.140000  13.05000 1.691000  11.73000 1.529000  1.316000       2.280000  
1 1 1 13 19 34 f 63.80000 0.6263000 63.58000 0.9081000 64.03000 0.8628000 -0.4498000     1.253000  
1 1 1 13 19 35 f 9.834000 1.564000  8.110000 2.432000  11.56000 1.967000  -3.449000      3.127000  
1 1 1 13 19 36 f 37.00000 0.8711000 38.13000 0.8076000 35.88000 1.544000  2.256000       1.742000  
1 1 1 13 19 37 f 14.31000 1.773000  15.56000 1.501000  13.06000 3.212000  2.508000       3.546000  
1 1 1 13 19 38 o 8.477000 2.243000  8.219000 3.031000  8.735000 3.308000  -0.5166000     4.487000  
1 1 1 13 19 39 f 10.62000 2.291000  10.87000 3.044000  10.38000 3.425000  0.4893000      4.582000  
1 1 1 13 20 0  o 24.36000 0.9792000 24.36000 0.9792000 24.36000 0.9792000 0.000000       0.000000  
1 1 1 13 20 1  o 30.90000 0.7732000 32.70000 1.021000  29.11000 1.161000  3.583000       1.546000  
1 1 1 13 20 2  o 72.26000 1.091000  74.01000 1.120000  70.52000 1.872000  3.489000       2.182000  
1 1 1 13 20 3  o 88.38000 0.9806000 88.38000 0.9806000 ?        ?         ?              ?         
1 1 1 13 20 4  o 38.35000 0.7299000 38.35000 0.7299000 ?        ?         ?              ?         
1 1 1 13 20 5  o 57.39000 0.6669000 57.25000 0.7123000 57.53000 1.128000  -0.2837000     1.334000  
1 1 1 13 20 6  o 57.03000 0.6900000 56.18000 0.7845000 57.88000 1.135000  -1.703000      1.380000  
1 1 1 13 20 7  o 58.81000 0.5945000 59.09000 0.7285000 58.53000 0.9397000 0.5610000      1.189000  
1 1 1 13 20 8  o 23.86000 0.8596000 19.42000 1.293000  28.30000 1.133000  -8.885000      1.719000  
1 1 1 13 20 9  o 13.84000 1.087000  14.52000 1.473000  13.16000 1.599000  1.360000       2.174000  
1 1 1 13 20 10 o 57.05000 0.5854000 56.49000 0.7060000 57.62000 0.9340000 -1.130000      1.171000  
1 1 1 13 20 11 o 25.23000 0.6464000 24.13000 0.7253000 26.32000 1.070000  -2.189000      1.293000  
1 1 1 13 20 12 o 51.84000 0.6389000 51.81000 0.6783000 51.87000 1.083000  -0.5611000E-01 1.278000  
1 1 1 13 20 13 o 64.38000 0.6253000 64.45000 0.7679000 64.30000 0.9871000 0.1450000      1.251000  
1 1 1 13 20 14 o 47.88000 0.5365000 47.27000 0.6607000 48.48000 0.8454000 -1.210000      1.073000  
1 1 1 13 20 15 o 61.35000 0.6064000 61.58000 0.7469000 61.13000 0.9554000 0.4453000      1.213000  
1 1 1 13 20 16 o 40.39000 0.5164000 40.06000 0.6425000 40.71000 0.8087000 -0.6493000     1.033000  
1 1 1 13 20 17 o 22.32000 0.6270000 21.27000 0.8175000 23.38000 0.9508000 -2.107000      1.254000  
1 1 1 13 20 18 o 16.26000 0.7991000 16.74000 0.9920000 15.78000 1.253000  0.9621000      1.598000  
1 1 1 13 20 19 o 31.94000 0.5251000 32.90000 0.6624000 30.98000 0.8150000 1.924000       1.050000  
1 1 1 13 20 20 o 19.91000 0.6698000 19.71000 0.8822000 20.10000 1.008000  -0.3940000     1.340000  
1 1 1 13 20 21 o 18.01000 0.7347000 17.98000 0.9861000 18.03000 1.089000  -0.5001000E-01 1.469000  
1 1 1 13 20 22 o 20.38000 0.7685000 20.11000 1.185000  20.66000 0.9794000 -0.5548000     1.537000  
1 1 1 13 20 23 o 27.32000 0.6078000 27.25000 0.8880000 27.39000 0.8301000 -0.1402000     1.216000  
1 1 1 13 20 24 o 36.86000 0.5588000 36.52000 0.7944000 37.20000 0.7861000 -0.6747000     1.118000  
1 1 1 13 20 25 o 28.91000 0.7263000 29.19000 1.071000  28.64000 0.9809000 0.5474000      1.453000  
1 1 1 13 20 26 o 20.11000 0.7645000 19.55000 0.9801000 20.67000 1.174000  -1.116000      1.529000  
1 1 1 13 20 27 o 19.25000 0.7102000 19.33000 0.9651000 19.17000 1.042000  0.1645000      1.420000  
1 1 1 13 20 28 o 30.35000 0.5548000 30.05000 0.7441000 30.65000 0.8231000 -0.6013000     1.110000  
1 1 1 13 20 29 o 33.88000 0.5388000 33.86000 0.8152000 33.90000 0.7049000 -0.3846000E-01 1.078000  
1 1 1 13 20 30 o 25.70000 0.6200000 25.53000 0.9530000 25.88000 0.7934000 -0.3507000     1.240000  
1 1 1 13 20 31 o 42.55000 0.5355000 42.78000 0.7993000 42.33000 0.7129000 0.4481000      1.071000  
1 1 1 13 20 32 f 37.41000 0.5335000 37.33000 0.8025000 37.48000 0.7031000 -0.1498000     1.067000  
1 1 1 13 20 33 o 25.34000 0.6641000 24.82000 0.9623000 25.87000 0.9155000 -1.044000      1.328000  
1 1 1 13 20 34 o 5.688000 1.640000  6.218000 2.388000  5.159000 2.250000  1.059000       3.281000  
1 1 1 13 20 35 o 27.74000 0.9928000 27.50000 0.9734000 27.99000 1.731000  -0.4866000     1.986000  
1 1 1 13 20 36 o 26.76000 1.031000  26.78000 1.023000  26.74000 1.791000  0.4290000E-01  2.063000  
1 1 1 13 20 37 o 35.22000 1.061000  34.73000 1.384000  35.71000 1.607000  -0.9716000     2.121000  
1 1 1 13 20 38 o 15.02000 1.871000  14.77000 2.435000  15.28000 2.841000  -0.5028000     3.742000  
1 1 1 13 21 0  o 14.67000 1.434000  14.67000 1.434000  14.67000 1.434000  0.000000       0.000000  
1 1 1 13 21 1  o 27.31000 0.6845000 26.00000 0.8499000 28.62000 1.073000  -2.620000      1.369000  
1 1 1 13 21 2  f 49.81000 0.8658000 48.47000 0.7242000 51.14000 1.573000  -2.673000      1.732000  
1 1 1 13 21 3  o 49.84000 0.5667000 48.69000 0.7244000 50.99000 0.8718000 -2.295000      1.133000  
1 1 1 13 21 4  o 27.83000 0.7780000 29.05000 0.9453000 26.60000 1.236000  2.453000       1.556000  
1 1 1 13 21 5  o 90.18000 0.9337000 90.13000 0.9960000 90.22000 1.580000  -0.8810000E-01 1.867000  
1 1 1 13 21 6  o 20.35000 0.9559000 20.35000 0.9559000 ?        ?         ?              ?         
1 1 1 13 21 7  o 52.48000 0.6384000 52.32000 0.6871000 52.64000 1.076000  -0.3219000     1.277000  
1 1 1 13 21 8  o 64.05000 0.7156000 63.61000 0.7640000 64.49000 1.210000  -0.8785000     1.431000  
1 1 1 13 21 9  o 78.64000 0.7282000 78.44000 0.8891000 78.85000 1.154000  -0.4175000     1.456000  
1 1 1 13 21 10 o 63.95000 0.6239000 63.91000 0.7644000 63.99000 0.9863000 -0.8451000E-01 1.248000  
1 1 1 13 21 11 o 62.48000 0.6481000 61.70000 0.8495000 63.27000 0.9791000 -1.572000      1.296000  
1 1 1 13 21 12 o 67.78000 0.7301000 68.06000 1.041000  67.50000 1.024000  0.5641000      1.460000  
1 1 1 13 21 13 o 42.93000 0.5237000 43.12000 0.6458000 42.73000 0.8246000 0.3852000      1.047000  
1 1 1 13 21 14 o 50.38000 0.6202000 50.81000 0.6766000 49.95000 1.040000  0.8655000      1.240000  
1 1 1 13 21 15 o 26.60000 0.5584000 26.39000 0.6913000 26.81000 0.8771000 -0.4181000     1.117000  
1 1 1 13 21 16 o 37.68000 0.5151000 37.42000 0.6377000 37.95000 0.8091000 -0.5359000     1.030000  
1 1 1 13 21 17 o 41.97000 0.5204000 40.80000 0.6434000 43.15000 0.8182000 -2.346000      1.041000  
1 1 1 13 21 18 o 25.34000 0.5868000 24.74000 0.7560000 25.94000 0.8976000 -1.200000      1.174000  
1 1 1 13 21 19 o 36.69000 0.5247000 36.52000 0.6661000 36.85000 0.8108000 -0.3243000     1.049000  
1 1 1 13 21 20 o 59.33000 0.6262000 59.26000 0.8260000 59.41000 0.9414000 -0.1537000     1.252000  
1 1 1 13 21 21 o 8.334000 1.661000  9.504000 2.381000  7.165000 2.315000  2.339000       3.321000  
1 1 1 13 21 22 o 8.145000 1.536000  6.504000 2.360000  9.785000 1.968000  -3.281000      3.072000  
1 1 1 13 21 23 o 21.50000 0.7125000 22.04000 1.020000  20.97000 0.9954000 1.068000       1.425000  
1 1 1 13 21 24 o 19.74000 0.8248000 19.93000 1.124000  19.55000 1.208000  0.3776000      1.650000  
1 1 1 13 21 25 o 5.787000 1.557000  6.318000 2.224000  5.256000 2.180000  1.062000       3.114000  
1 1 1 13 21 26 o 37.92000 0.5293000 37.92000 0.6913000 37.91000 0.8017000 0.1477000E-01  1.059000  
1 1 1 13 21 27 o 7.066000 1.624000  7.029000 2.311000  7.104000 2.284000  -0.7471000E-01 3.249000  
1 1 1 13 21 28 o 11.97000 1.274000  12.88000 1.747000  11.05000 1.853000  1.822000       2.547000  
1 1 1 13 21 29 o 22.58000 0.7569000 22.21000 1.253000  22.95000 0.8496000 -0.7365000     1.514000  
1 1 1 13 21 30 o 38.02000 0.5373000 37.72000 0.8091000 38.31000 0.7071000 -0.5913000     1.075000  
1 1 1 13 21 31 o 30.21000 0.6551000 29.78000 0.8647000 30.63000 0.9844000 -0.8529000     1.310000  
1 1 1 13 21 32 o 12.75000 1.313000  11.18000 1.998000  14.33000 1.704000  -3.149000      2.626000  
1 1 1 13 21 33 o 17.99000 1.365000  17.88000 1.316000  18.11000 2.392000  -0.2298000     2.731000  
1 1 1 13 21 34 o 19.01000 1.336000  18.75000 1.315000  19.27000 2.326000  -0.5219000     2.672000  
1 1 1 13 21 35 o 29.60000 1.004000  30.45000 0.9538000 28.74000 1.767000  1.711000       2.008000  
1 1 1 13 21 36 f 29.92000 1.148000  29.82000 1.457000  30.02000 1.773000  -0.2060000     2.295000  
1 1 1 13 21 37 o 20.05000 1.511000  19.55000 1.935000  20.56000 2.320000  -1.005000      3.021000  
1 1 1 13 22 0  o 30.07000 0.7930000 30.07000 0.7930000 30.07000 0.7930000 0.000000       0.000000  
1 1 1 13 22 1  o 23.41000 0.7084000 23.01000 0.8867000 23.80000 1.105000  -0.7866000     1.417000  
1 1 1 13 22 2  o 20.70000 0.6632000 20.06000 0.8656000 21.33000 1.005000  -1.266000      1.326000  
1 1 1 13 22 3  o 5.864000 1.656000  5.134000 2.013000  6.595000 2.630000  -1.461000      3.311000  
1 1 1 13 22 4  o 20.48000 0.6981000 20.55000 0.9523000 20.40000 1.021000  0.1502000      1.396000  
1 1 1 13 22 5  o 42.01000 0.5361000 42.83000 0.7014000 41.20000 0.8109000 1.629000       1.072000  
1 1 1 13 22 6  o 46.96000 0.6256000 46.97000 0.7210000 46.95000 1.023000  0.1595000E-01  1.251000  
1 1 1 13 22 7  o 13.41000 1.069000  12.93000 1.289000  13.90000 1.706000  -0.9717000     2.138000  
1 1 1 13 22 8  o 28.86000 0.6075000 29.19000 0.6611000 28.53000 1.020000  0.6602000      1.215000  
1 1 1 13 22 9  o 25.50000 0.6338000 25.70000 0.6929000 25.30000 1.062000  0.3917000      1.268000  
1 1 1 13 22 10 o 32.31000 0.5276000 32.60000 0.6450000 32.02000 0.8351000 0.5807000      1.055000  
1 1 1 13 22 11 f 48.78000 0.5392000 47.98000 0.6541000 49.59000 0.8573000 -1.607000      1.078000  
1 1 1 13 22 12 f 48.81000 0.5412000 49.10000 0.6614000 48.52000 0.8568000 0.5855000      1.082000  
1 1 1 13 22 13 o 13.37000 0.9399000 13.31000 1.165000  13.43000 1.476000  -0.1255000     1.880000  
1 1 1 13 22 14 o 48.41000 0.5662000 48.26000 0.7560000 48.57000 0.8431000 -0.3020000     1.132000  
1 1 1 13 22 15 o 31.36000 0.6023000 32.38000 0.8753000 30.35000 0.8276000 2.029000       1.205000  
1 1 1 13 22 16 f 47.15000 0.5382000 46.06000 0.6617000 48.23000 0.8489000 -2.167000      1.076000  
1 1 1 13 22 17 o 39.32000 0.5854000 39.18000 0.6530000 39.47000 0.9718000 -0.2842000     1.171000  
1 1 1 13 22 18 o 59.32000 0.6050000 59.16000 0.7395000 59.48000 0.9578000 -0.3116000     1.210000  
1 1 1 13 22 19 o 5.455000 1.553000  5.786000 2.201000  5.125000 2.193000  0.6608000      3.107000  
1 1 1 13 22 20 o 68.69000 0.7416000 67.18000 1.039000  70.21000 1.058000  -3.024000      1.483000  
1 1 1 13 22 21 o 45.57000 0.6102000 46.35000 0.8862000 44.79000 0.8390000 1.558000       1.220000  
1 1 1 13 22 22 o 40.65000 0.5708000 41.01000 0.7920000 40.29000 0.8221000 0.7185000      1.142000  
1 1 1 13 22 23 o 46.38000 0.6432000 45.92000 0.8077000 46.84000 1.001000  -0.9228000     1.286000  
1 1 1 13 22 24 o 14.43000 0.9537000 14.77000 1.253000  14.09000 1.438000  0.6836000      1.907000  
1 1 1 13 22 25 o 59.24000 0.6074000 58.96000 0.7611000 59.53000 0.9469000 -0.5649000     1.215000  
1 1 1 13 22 26 o 23.88000 0.6501000 23.76000 0.8696000 24.00000 0.9666000 -0.2361000     1.300000  
1 1 1 13 22 27 o 21.54000 0.6906000 20.73000 0.9455000 22.34000 1.007000  -1.614000      1.381000  
1 1 1 13 22 28 o 13.64000 1.009000  13.70000 1.374000  13.58000 1.477000  0.1190000      2.017000  
1 1 1 13 22 29 o 32.05000 0.6444000 31.68000 0.8337000 32.41000 0.9828000 -0.7267000     1.289000  
1 1 1 13 22 30 o 12.12000 1.829000  10.58000 2.103000  13.66000 2.992000  -3.078000      3.657000  
1 1 1 13 22 31 o 28.64000 0.9760000 29.16000 0.9423000 28.12000 1.709000  1.040000       1.952000  
1 1 1 13 22 32 o 37.07000 0.9615000 37.19000 1.090000  36.95000 1.584000  0.2343000      1.923000  
1 1 1 13 22 33 o 25.91000 1.077000  26.84000 1.024000  24.97000 1.894000  1.872000       2.153000  
1 1 1 13 22 34 o 6.809000 1.988000  6.733000 2.541000  6.885000 3.057000  -0.1519000     3.975000  
1 1 1 13 22 35 o 55.79000 1.162000  55.70000 1.574000  55.88000 1.710000  -0.1784000     2.324000  
1 1 1 13 22 36 o 22.38000 1.406000  22.10000 1.800000  22.66000 2.160000  -0.5610000     2.811000  
1 1 1 13 23 0  o 15.52000 1.554000  15.52000 1.554000  15.52000 1.554000  0.000000       0.000000  
1 1 1 13 23 1  o 42.66000 0.5279000 42.89000 0.7956000 42.43000 0.6941000 0.4597000      1.056000  
1 1 1 13 23 2  o 16.70000 1.011000  14.11000 1.716000  19.29000 1.068000  -5.176000      2.021000  
1 1 1 13 23 3  o 34.59000 0.5405000 35.51000 0.6894000 33.67000 0.8326000 1.848000       1.081000  
1 1 1 13 23 4  o 66.19000 0.7689000 65.20000 0.8600000 67.19000 1.275000  -1.994000      1.538000  
1 1 1 13 23 5  f 17.09000 1.159000  10.41000 1.948000  23.78000 1.257000  -13.37000      2.319000  
1 1 1 13 23 6  o 20.82000 0.6568000 20.78000 0.8338000 20.85000 1.015000  -0.6461000E-01 1.314000  
1 1 1 13 23 7  o 42.58000 0.5239000 43.31000 0.6947000 41.86000 0.7845000 1.455000       1.048000  
1 1 1 13 23 8  o 5.622000 1.495000  5.187000 2.048000  6.057000 2.179000  -0.8701000     2.991000  
1 1 1 13 23 9  o 33.42000 0.5975000 33.09000 0.6779000 33.74000 0.9841000 -0.6433000     1.195000  
1 1 1 13 23 10 o 44.12000 0.6137000 43.72000 0.7024000 44.53000 1.007000  -0.8111000     1.227000  
1 1 1 13 23 11 o 39.78000 0.5108000 40.04000 0.6307000 39.51000 0.8036000 0.5255000      1.022000  
1 1 1 13 23 12 o 25.52000 0.5639000 25.32000 0.7009000 25.73000 0.8835000 -0.4155000     1.128000  
1 1 1 13 23 13 o 32.33000 0.5188000 32.11000 0.6476000 32.55000 0.8107000 -0.4366000     1.038000  
1 1 1 13 23 14 o 33.23000 0.5187000 32.90000 0.6445000 33.57000 0.8130000 -0.6781000     1.037000  
1 1 1 13 23 15 o 46.25000 0.5343000 45.84000 0.6609000 46.67000 0.8396000 -0.8326000     1.069000  
1 1 1 13 23 16 o 42.58000 0.5234000 42.67000 0.6545000 42.49000 0.8169000 0.1788000      1.047000  
1 1 1 13 23 17 o 31.87000 0.5365000 31.93000 0.6790000 31.82000 0.8309000 0.1111000      1.073000  
1 1 1 13 23 18 o 40.35000 0.6025000 40.80000 0.8855000 39.91000 0.8172000 0.8874000      1.205000  
1 1 1 13 23 19 o 64.63000 0.7153000 64.33000 1.017000  64.93000 1.006000  -0.5987000     1.431000  
1 1 1 13 23 20 o 20.87000 0.7525000 21.09000 0.8917000 20.66000 1.213000  0.4286000      1.505000  
1 1 1 13 23 21 o 20.03000 0.8354000 20.02000 1.125000  20.04000 1.235000  -0.1311000E-01 1.671000  
1 1 1 13 23 22 o 44.55000 0.6016000 43.54000 0.6844000 45.56000 0.9896000 -2.014000      1.203000  
1 1 1 13 23 23 o 40.61000 0.5392000 39.98000 0.6941000 41.24000 0.8253000 -1.258000      1.078000  
1 1 1 13 23 24 o 12.85000 1.113000  11.74000 1.637000  13.95000 1.509000  -2.201000      2.226000  
1 1 1 13 23 25 o 38.47000 0.5448000 37.13000 0.7061000 39.81000 0.8298000 -2.684000      1.090000  
1 1 1 13 23 26 o 9.183000 1.500000  8.566000 2.146000  9.799000 2.097000  -1.233000      3.000000  
1 1 1 13 23 27 o 44.09000 0.6622000 44.17000 0.8558000 44.00000 1.011000  0.1662000      1.324000  
1 1 1 13 23 28 o 38.60000 0.9012000 37.81000 0.8541000 39.39000 1.587000  -1.583000      1.802000  
1 1 1 13 23 29 o 16.84000 1.458000  17.15000 1.335000  16.52000 2.593000  0.6311000      2.917000  
1 1 1 13 23 30 o 9.236000 2.028000  9.954000 2.352000  8.517000 3.303000  1.437000       4.055000  
1 1 1 13 23 31 o 45.75000 0.9086000 45.33000 0.8873000 46.16000 1.586000  -0.8284000     1.817000  
1 1 1 13 23 32 o 50.76000 0.9341000 52.27000 0.9321000 49.26000 1.619000  3.005000       1.868000  
1 1 1 13 23 33 o 36.02000 0.9471000 35.04000 1.036000  37.01000 1.586000  -1.971000      1.894000  
1 1 1 13 23 34 o 30.90000 1.145000  30.65000 1.473000  31.16000 1.753000  -0.5076000     2.290000  
1 1 1 13 23 35 o 16.57000 2.836000  ?        ?         16.57000 2.836000  ?              ?         
1 1 1 13 24 0  o 32.18000 0.7967000 32.18000 0.7967000 32.18000 0.7967000 0.000000       0.000000  
1 1 1 13 24 1  o 65.58000 0.6582000 65.75000 0.9947000 65.41000 0.8622000 0.3391000      1.316000  
1 1 1 13 24 2  o 58.31000 0.7431000 58.79000 1.158000  57.82000 0.9311000 0.9719000      1.486000  
1 1 1 13 24 3  f 19.58000 0.8885000 15.14000 1.254000  24.03000 1.259000  -8.892000      1.777000  
1 1 1 13 24 4  o 9.407000 1.391000  10.46000 1.591000  8.354000 2.281000  2.107000       2.781000  
1 1 1 13 24 5  o 34.40000 0.6271000 34.19000 0.6876000 34.60000 1.049000  -0.4089000     1.254000  
1 1 1 13 24 6  o 8.631000 1.619000  6.170000 2.123000  11.09000 2.446000  -4.922000      3.238000  
1 1 1 13 24 7  o 31.95000 0.4988000 33.25000 0.6990000 30.66000 0.7118000 2.589000       0.9977000 
1 1 1 13 24 8  o 40.94000 0.5218000 41.08000 0.6920000 40.81000 0.7813000 0.2711000      1.044000  
1 1 1 13 24 9  o 41.65000 0.5246000 42.00000 0.6949000 41.30000 0.7859000 0.6986000      1.049000  
1 1 1 13 24 10 o 33.06000 0.5219000 33.79000 0.6902000 32.33000 0.7829000 1.462000       1.044000  
1 1 1 13 24 11 o 51.95000 0.5701000 51.96000 0.7518000 51.94000 0.8572000 0.1498000E-01  1.140000  
1 1 1 13 24 12 o 22.91000 0.6399000 23.51000 0.8019000 22.31000 0.9975000 1.200000       1.280000  
1 1 1 13 24 13 o 38.53000 0.5349000 38.52000 0.6998000 38.53000 0.8091000 -0.1428000E-01 1.070000  
1 1 1 13 24 14 o 13.70000 0.9725000 14.44000 1.127000  12.97000 1.585000  1.472000       1.945000  
1 1 1 13 24 15 o 51.13000 0.5533000 52.10000 0.6913000 50.16000 0.8640000 1.940000       1.107000  
1 1 1 13 24 16 o 11.43000 1.228000  13.34000 1.238000  9.519000 2.122000  3.821000       2.457000  
1 1 1 13 24 17 o 52.32000 0.6313000 52.67000 0.9051000 51.96000 0.8805000 0.7101000      1.263000  
1 1 1 13 24 18 o 23.11000 0.6790000 22.07000 0.9694000 24.15000 0.9510000 -2.083000      1.358000  
1 1 1 13 24 19 o 25.80000 0.6597000 24.95000 0.9491000 26.66000 0.9164000 -1.708000      1.319000  
1 1 1 13 24 20 f 21.60000 0.7902000 20.84000 1.065000  22.36000 1.168000  -1.520000      1.580000  
1 1 1 13 24 21 o 23.10000 0.7245000 22.74000 0.8623000 23.47000 1.164000  -0.7391000     1.449000  
1 1 1 13 24 22 o 21.50000 0.8164000 20.53000 1.276000  22.47000 1.018000  -1.938000      1.633000  
1 1 1 13 24 23 o 27.45000 0.5972000 26.95000 0.8017000 27.96000 0.8853000 -1.018000      1.194000  
1 1 1 13 24 24 o 11.19000 1.575000  10.73000 1.757000  11.64000 2.615000  -0.9052000     3.151000  
1 1 1 13 24 25 o 23.44000 0.8551000 23.44000 0.8551000 ?        ?         ?              ?         
1 1 1 13 24 26 o 26.40000 1.021000  26.33000 0.9701000 26.47000 1.796000  -0.1395000     2.041000  
1 1 1 13 24 27 o 6.358000 1.837000  6.249000 2.265000  6.467000 2.893000  -0.2176000     3.674000  
1 1 1 13 24 28 o 19.65000 1.346000  21.75000 1.109000  17.54000 2.454000  4.205000       2.693000  
1 1 1 13 24 29 o 9.749000 1.938000  11.42000 2.064000  8.080000 3.281000  3.338000       3.876000  
1 1 1 13 24 30 o 26.17000 1.042000  26.01000 1.028000  26.33000 1.812000  -0.3265000     2.083000  
1 1 1 13 24 31 o 11.29000 1.982000  9.231000 2.421000  13.35000 3.139000  -4.120000      3.965000  
1 1 1 13 24 32 o 22.43000 1.416000  23.21000 1.737000  21.65000 2.236000  1.559000       2.831000  
1 1 1 13 24 33 f 39.43000 1.094000  38.62000 1.431000  40.25000 1.654000  -1.635000      2.187000  
1 1 1 13 24 34 o 28.96000 1.910000  ?        ?         28.96000 1.910000  ?              ?         
1 1 1 13 25 0  o 27.93000 0.7217000 27.93000 0.7217000 27.93000 0.7217000 0.000000       0.000000  
1 1 1 13 25 1  o 27.13000 0.5217000 26.90000 0.7480000 27.37000 0.7274000 -0.4752000     1.043000  
1 1 1 13 25 2  o 33.76000 0.6581000 33.95000 1.021000  33.56000 0.8307000 0.3909000      1.316000  
1 1 1 13 25 3  o 60.31000 0.6917000 59.75000 1.114000  60.88000 0.8197000 -1.134000      1.383000  
1 1 1 13 25 4  o 7.060000 1.644000  6.890000 2.250000  7.229000 2.399000  -0.3381000     3.289000  
1 1 1 13 25 5  o 27.90000 0.5743000 28.40000 0.7302000 27.39000 0.8868000 1.011000       1.149000  
1 1 1 13 25 6  f 14.97000 1.066000  14.90000 1.115000  15.03000 1.817000  -0.1313000     2.132000  
1 1 1 13 25 7  o 18.07000 0.9046000 17.67000 0.9647000 18.47000 1.530000  -0.8037000     1.809000  
1 1 1 13 25 8  o 13.83000 0.8538000 14.64000 1.139000  13.02000 1.272000  1.611000       1.708000  
1 1 1 13 25 9  o 24.75000 0.5831000 25.69000 0.7620000 23.80000 0.8829000 1.888000       1.166000  
1 1 1 13 25 10 o 23.16000 0.6101000 24.05000 0.8096000 22.28000 0.9130000 1.770000       1.220000  
1 1 1 13 25 11 o 28.35000 0.5577000 28.60000 0.7496000 28.11000 0.8258000 0.4926000      1.115000  
1 1 1 13 25 12 o 14.24000 0.8979000 14.06000 1.237000  14.42000 1.302000  -0.3592000     1.796000  
1 1 1 13 25 13 o 28.58000 0.5184000 29.44000 0.7361000 27.72000 0.7300000 1.719000       1.037000  
1 1 1 13 25 14 o 14.29000 0.8551000 14.82000 1.199000  13.76000 1.220000  1.059000       1.710000  
1 1 1 13 25 15 o 32.68000 0.5343000 32.00000 0.8038000 33.35000 0.7042000 -1.356000      1.069000  
1 1 1 13 25 16 o 6.043000 1.690000  6.698000 2.533000  5.389000 2.238000  1.309000       3.380000  
1 1 1 13 25 17 o 28.66000 0.6417000 28.65000 0.9192000 28.68000 0.8957000 -0.3133000E-01 1.283000  
1 1 1 13 25 18 o 24.90000 0.6846000 24.46000 0.9705000 25.35000 0.9660000 -0.8844000     1.369000  
1 1 1 13 25 19 o 5.693000 1.679000  5.393000 2.271000  5.992000 2.473000  -0.5983000     3.358000  
1 1 1 13 25 20 o 27.51000 0.5816000 26.95000 0.7461000 28.07000 0.8924000 -1.127000      1.163000  
1 1 1 13 25 21 o 4.235000 1.364000  4.175000 1.877000  4.295000 1.980000  -0.1200000     2.729000  
1 1 1 13 25 22 o 21.50000 0.7387000 20.85000 0.8879000 22.15000 1.181000  -1.304000      1.477000  
1 1 1 13 25 23 o 36.56000 0.8580000 36.45000 0.7228000 36.68000 1.556000  -0.2240000     1.716000  
1 1 1 13 25 24 o 46.89000 0.9112000 46.74000 0.8668000 47.04000 1.603000  -0.2985000     1.822000  
1 1 1 13 25 25 o 15.43000 1.713000  15.83000 1.878000  15.02000 2.866000  0.8020000      3.427000  
1 1 1 13 25 26 o 8.693000 2.217000  8.855000 3.022000  8.531000 3.245000  0.3240000      4.434000  
1 1 1 13 25 27 o 23.84000 1.077000  24.05000 1.050000  23.62000 1.881000  0.4352000      2.154000  
1 1 1 13 25 28 o 11.23000 2.144000  11.23000 2.144000  ?        ?         ?              ?         
1 1 1 13 25 29 o 28.40000 1.046000  29.28000 0.9436000 27.52000 1.866000  1.763000       2.091000  
1 1 1 13 25 30 o 5.940000 1.850000  5.718000 2.378000  6.162000 2.834000  -0.4447000     3.700000  
1 1 1 13 25 31 o 13.71000 2.130000  12.77000 2.988000  14.65000 3.036000  -1.878000      4.260000  
1 1 1 13 25 32 o 41.75000 1.103000  42.45000 1.452000  41.05000 1.661000  1.404000       2.206000  
1 1 1 13 26 0  o 17.60000 0.9882000 17.60000 0.9882000 17.60000 0.9882000 0.000000       0.000000  
1 1 1 13 26 1  o 28.63000 0.5126000 28.21000 0.7311000 29.05000 0.7186000 -0.8357000     1.025000  
1 1 1 13 26 2  o 19.03000 0.6477000 19.31000 0.9213000 18.75000 0.9106000 0.5563000      1.295000  
1 1 1 13 26 3  o 10.26000 1.215000  10.51000 1.810000  10.02000 1.621000  0.4876000      2.430000  
1 1 1 13 26 4  o 20.38000 0.7153000 19.26000 0.9978000 21.51000 1.025000  -2.244000      1.431000  
1 1 1 13 26 5  f 49.08000 0.5572000 49.23000 0.8375000 48.94000 0.7352000 0.2884000      1.114000  
1 1 1 13 26 6  o 28.11000 0.6880000 26.74000 0.7677000 29.48000 1.142000  -2.749000      1.376000  
1 1 1 13 26 7  o 39.74000 0.6864000 39.60000 0.8591000 39.87000 1.071000  -0.2672000     1.373000  
1 1 1 13 26 8  o 22.81000 0.8029000 22.63000 0.8495000 22.98000 1.363000  -0.3526000     1.606000  
1 1 1 13 26 9  o 16.56000 0.7643000 16.62000 1.079000  16.51000 1.083000  0.1099000      1.529000  
1 1 1 13 26 10 o 47.72000 0.5568000 48.43000 0.7430000 47.02000 0.8296000 1.409000       1.114000  
1 1 1 13 26 11 o 32.93000 0.5430000 33.03000 0.7294000 32.83000 0.8046000 0.2002000      1.086000  
1 1 1 13 26 12 o 32.04000 0.5464000 32.70000 0.7297000 31.38000 0.8134000 1.322000       1.093000  
1 1 1 13 26 13 o 29.61000 0.5321000 29.58000 0.7562000 29.63000 0.7487000 -0.4769000E-01 1.064000  
1 1 1 13 26 14 o 20.49000 0.7010000 21.75000 1.019000  19.22000 0.9626000 2.529000       1.402000  
1 1 1 13 26 15 o 19.82000 0.8098000 19.92000 1.325000  19.73000 0.9313000 0.1914000      1.620000  
1 1 1 13 26 16 o 6.244000 1.560000  8.079000 2.435000  4.410000 1.952000  3.669000       3.121000  
1 1 1 13 26 17 o 37.04000 0.5683000 37.91000 0.8798000 36.18000 0.7197000 1.724000       1.137000  
1 1 1 13 26 18 o 20.76000 0.6897000 21.66000 0.9095000 19.85000 1.037000  1.809000       1.379000  
1 1 1 13 26 19 o 17.68000 0.7998000 17.06000 1.081000  18.31000 1.179000  -1.247000      1.600000  
1 1 1 13 26 20 o 12.85000 1.784000  14.64000 1.247000  11.06000 3.343000  3.584000       3.568000  
1 1 1 13 26 21 o 5.442000 1.743000  4.572000 2.000000  6.312000 2.855000  -1.740000      3.486000  
1 1 1 13 26 22 o 20.06000 1.185000  20.48000 1.050000  19.64000 2.124000  0.8435000      2.370000  
1 1 1 13 26 23 o 15.66000 1.509000  16.35000 1.279000  14.98000 2.734000  1.369000       3.018000  
1 1 1 13 26 24 o 16.99000 1.527000  18.43000 1.158000  15.55000 2.825000  2.880000       3.053000  
1 1 1 13 26 25 o 9.034000 1.936000  9.891000 2.109000  8.177000 3.247000  1.714000       3.871000  
1 1 1 13 26 26 o 10.88000 2.015000  7.962000 2.528000  13.80000 3.140000  -5.839000      4.031000  
1 1 1 13 26 27 o 43.61000 0.9257000 43.17000 0.8769000 44.05000 1.631000  -0.8797000     1.851000  
1 1 1 13 26 28 o 20.92000 1.305000  22.47000 1.139000  19.37000 2.349000  3.104000       2.611000  
1 1 1 13 26 29 o 42.87000 1.115000  43.13000 1.486000  42.61000 1.662000  0.5205000      2.230000  
1 1 1 13 26 30 o 31.55000 1.220000  30.93000 1.619000  32.17000 1.826000  -1.240000      2.440000  
1 1 1 13 26 31 o 20.10000 2.558000  ?        ?         20.10000 2.558000  ?              ?         
1 1 1 13 27 0  o 11.79000 1.523000  11.79000 1.523000  11.79000 1.523000  0.000000       0.000000  
1 1 1 13 27 1  o 3.771000 1.247000  4.093000 1.863000  3.449000 1.658000  0.6443000      2.494000  
1 1 1 13 27 2  o 30.72000 0.5712000 31.77000 0.8717000 29.67000 0.7383000 2.108000       1.142000  
1 1 1 13 27 3  o 36.01000 0.5002000 35.92000 0.7063000 36.11000 0.7083000 -0.1871000     1.000000  
1 1 1 13 27 4  o 20.30000 0.6869000 20.11000 1.024000  20.49000 0.9162000 -0.3827000     1.374000  
1 1 1 13 27 5  o 17.35000 0.7906000 17.09000 1.193000  17.61000 1.037000  -0.5138000     1.581000  
1 1 1 13 27 6  o 47.20000 0.5266000 47.82000 0.7525000 46.58000 0.7368000 1.239000       1.053000  
1 1 1 13 27 7  o 20.39000 0.8933000 16.69000 1.129000  24.08000 1.384000  -7.390000      1.787000  
1 1 1 13 27 8  o 46.00000 0.6660000 46.36000 0.7445000 45.63000 1.104000  0.7385000      1.332000  
1 1 1 13 27 9  o 24.82000 0.7792000 23.36000 0.8789000 26.28000 1.287000  -2.918000      1.558000  
1 1 1 13 27 10 o 21.97000 0.6392000 22.25000 0.8866000 21.68000 0.9208000 0.5770000      1.278000  
1 1 1 13 27 11 o 19.59000 0.7390000 20.54000 0.9252000 18.64000 1.153000  1.892000       1.478000  
1 1 1 13 27 12 o 14.03000 0.9990000 14.58000 1.276000  13.48000 1.537000  1.096000       1.998000  
1 1 1 13 27 13 o 23.43000 0.6780000 23.88000 0.9659000 22.99000 0.9518000 0.8908000      1.356000  
1 1 1 13 27 14 o 19.10000 0.7739000 20.04000 1.173000  18.16000 1.010000  1.880000       1.548000  
1 1 1 13 27 15 o 30.32000 0.6112000 30.62000 0.9746000 30.02000 0.7379000 0.5945000      1.222000  
1 1 1 13 27 16 o 20.14000 1.229000  20.14000 1.229000  ?        ?         ?              ?         
1 1 1 13 27 17 o 29.14000 0.6603000 29.23000 0.7777000 29.06000 1.067000  0.1740000      1.321000  
1 1 1 13 27 18 o 16.43000 1.076000  18.43000 1.035000  14.42000 1.887000  4.016000       2.152000  
1 1 1 13 27 19 o 19.32000 0.9037000 18.98000 1.116000  19.66000 1.422000  -0.6760000     1.807000  
1 1 1 13 27 20 o 12.85000 1.770000  12.36000 1.668000  13.35000 3.121000  -0.9912000     3.539000  
1 1 1 13 27 21 o 29.70000 0.9471000 30.19000 0.8588000 29.21000 1.688000  0.9818000      1.894000  
1 1 1 13 27 22 o 44.91000 0.9044000 45.04000 0.8471000 44.78000 1.598000  0.2688000      1.809000  
1 1 1 13 27 23 o 23.83000 1.118000  24.30000 0.9656000 23.37000 2.018000  0.9321000      2.237000  
1 1 1 13 27 24 o 6.483000 1.934000  5.253000 2.210000  7.713000 3.175000  -2.460000      3.868000  
1 1 1 13 27 25 o 26.36000 1.045000  25.73000 0.9370000 27.00000 1.869000  -1.270000      2.091000  
1 1 1 13 27 26 o 10.99000 1.988000  10.39000 2.084000  11.59000 3.387000  -1.205000      3.977000  
1 1 1 13 27 27 o 24.09000 1.140000  24.51000 1.015000  23.68000 2.041000  0.8305000      2.280000  
1 1 1 13 27 28 o 24.41000 1.226000  25.01000 1.212000  23.82000 2.132000  1.188000       2.453000  
1 1 1 13 27 29 o 22.95000 1.470000  23.37000 1.861000  22.53000 2.275000  0.8403000      2.940000  
1 1 1 13 27 30 o 10.87000 3.525000  ?        ?         10.87000 3.525000  ?              ?         
1 1 1 13 28 0  o 52.99000 0.8760000 52.99000 0.8760000 52.99000 0.8760000 0.000000       0.000000  
1 1 1 13 28 1  f 23.84000 0.6391000 23.48000 0.8623000 24.19000 0.9435000 -0.7105000     1.278000  
1 1 1 13 28 2  o 11.80000 1.073000  11.25000 1.593000  12.36000 1.439000  -1.102000      2.147000  
1 1 1 13 28 3  o 17.98000 0.7241000 17.96000 1.028000  18.00000 1.020000  -0.3873000E-01 1.448000  
1 1 1 13 28 4  o 27.17000 0.5829000 27.35000 0.7892000 26.99000 0.8580000 0.3652000      1.166000  
1 1 1 13 28 5  o 23.40000 0.6372000 23.37000 0.9463000 23.42000 0.8536000 -0.5269000E-01 1.274000  
1 1 1 13 28 6  o 37.94000 0.5442000 38.08000 0.8139000 37.81000 0.7226000 0.2770000      1.088000  
1 1 1 13 28 7  o 47.61000 0.5683000 48.80000 0.7613000 46.43000 0.8440000 2.374000       1.137000  
1 1 1 13 28 8  o 14.12000 1.225000  11.50000 1.614000  16.75000 1.843000  -5.251000      2.449000  
1 1 1 13 28 9  o 4.805000 1.538000  4.682000 2.027000  4.927000 2.314000  -0.2447000     3.077000  
1 1 1 13 28 10 o 3.997000 1.305000  4.437000 1.974000  3.557000 1.709000  0.8792000      2.611000  
1 1 1 13 28 11 o 27.97000 0.7340000 29.70000 1.135000  26.24000 0.9311000 3.461000       1.468000  
1 1 1 13 28 12 o 66.84000 0.7261000 67.26000 1.033000  66.42000 1.020000  0.8341000      1.452000  
1 1 1 13 28 13 o 18.45000 1.001000  18.97000 1.245000  17.92000 1.569000  1.047000       2.003000  
1 1 1 13 28 14 o 25.63000 0.7331000 25.47000 1.083000  25.80000 0.9884000 -0.3236000     1.466000  
1 1 1 13 28 15 o 21.10000 1.069000  21.63000 1.202000  20.58000 1.769000  1.052000       2.139000  
1 1 1 13 28 16 o 20.94000 1.084000  21.54000 1.041000  20.35000 1.901000  1.191000       2.167000  
1 1 1 13 28 17 o 15.97000 1.637000  16.48000 1.289000  15.46000 3.010000  1.024000       3.274000  
1 1 1 13 28 18 o 13.35000 1.868000  15.30000 1.381000  11.41000 3.471000  3.893000       3.735000  
1 1 1 13 28 19 o 39.09000 0.9176000 40.21000 0.8299000 37.97000 1.637000  2.245000       1.835000  
1 1 1 13 28 20 o 29.90000 0.9738000 29.92000 0.8699000 29.89000 1.743000  0.3154000E-01  1.948000  
1 1 1 13 28 21 o 8.467000 1.901000  9.582000 2.154000  7.352000 3.132000  2.230000       3.801000  
1 1 1 13 28 22 o 13.09000 1.856000  15.93000 1.368000  10.24000 3.450000  5.690000       3.712000  
1 1 1 13 28 23 o 35.43000 0.9463000 36.43000 0.8546000 34.42000 1.689000  2.008000       1.893000  
1 1 1 13 28 24 o 19.94000 1.333000  21.02000 1.095000  18.87000 2.431000  2.153000       2.666000  
1 1 1 13 28 25 o 23.82000 1.198000  23.90000 1.030000  23.74000 2.164000  0.1672000      2.397000  
1 1 1 13 28 26 o 19.07000 1.397000  18.92000 1.195000  19.23000 2.525000  -0.3079000     2.794000  
1 1 1 13 28 27 o 12.83000 2.162000  13.58000 2.479000  12.08000 3.544000  1.504000       4.325000  
1 1 1 13 28 28 o 25.13000 1.255000  24.73000 1.505000  25.52000 2.009000  -0.7857000     2.510000  
1 1 1 13 29 0  o 14.03000 1.313000  14.03000 1.313000  14.03000 1.313000  0.000000       0.000000  
1 1 1 13 29 1  o 40.48000 0.5092000 40.31000 0.7211000 40.65000 0.7193000 -0.3415000     1.018000  
1 1 1 13 29 2  f 21.80000 0.6284000 21.98000 0.8814000 21.61000 0.8958000 0.3711000      1.257000  
1 1 1 13 29 3  o 30.00000 0.5292000 29.93000 0.7494000 30.08000 0.7475000 -0.1525000     1.058000  
1 1 1 13 29 4  o 9.341000 1.384000  9.628000 1.918000  9.054000 1.996000  0.5746000      2.768000  
1 1 1 13 29 5  o 31.31000 0.5619000 31.70000 0.8498000 30.92000 0.7355000 0.7811000      1.124000  
1 1 1 13 29 6  o 16.93000 0.8382000 15.91000 1.323000  17.96000 1.029000  -2.052000      1.676000  
1 1 1 13 29 7  o 7.616000 1.592000  7.015000 2.345000  8.216000 2.155000  -1.201000      3.185000  
1 1 1 13 29 8  o 24.45000 0.6715000 24.45000 0.8644000 24.44000 1.028000  0.8554000E-02  1.343000  
1 1 1 13 29 9  o 20.24000 0.9209000 19.62000 0.9949000 20.86000 1.550000  -1.242000      1.842000  
1 1 1 13 29 10 o 25.67000 0.7936000 25.30000 0.9393000 26.04000 1.279000  -0.7349000     1.587000  
1 1 1 13 29 11 o 9.163000 1.764000  8.731000 2.670000  9.596000 2.304000  -0.8651000     3.527000  
1 1 1 13 29 12 o 22.29000 0.9248000 22.17000 1.319000  22.41000 1.297000  -0.2447000     1.850000  
1 1 1 13 29 13 o 7.641000 1.952000  7.782000 2.795000  7.501000 2.727000  0.2806000      3.904000  
1 1 1 13 29 14 f 19.21000 1.181000  19.21000 1.181000  ?        ?         ?              ?         
1 1 1 13 29 15 o 35.62000 0.9376000 35.06000 0.8427000 36.18000 1.675000  -1.126000      1.875000  
1 1 1 13 29 16 o 14.70000 1.659000  14.00000 1.521000  15.40000 2.949000  -1.399000      3.318000  
1 1 1 13 29 17 o 7.137000 1.967000  7.047000 2.416000  7.226000 3.104000  -0.1790000     3.934000  
1 1 1 13 29 18 o 20.17000 1.216000  18.78000 1.176000  21.57000 2.128000  -2.792000      2.431000  
1 1 1 13 29 19 o 5.907000 1.683000  7.028000 2.401000  4.786000 2.358000  2.242000       3.365000  
1 1 1 13 29 20 o 14.22000 1.793000  15.81000 1.365000  12.63000 3.316000  3.187000       3.586000  
1 1 1 13 29 21 o 25.15000 1.079000  24.80000 0.9710000 25.49000 1.927000  -0.6873000     2.158000  
1 1 1 13 29 22 o 8.961000 1.997000  9.976000 2.269000  7.945000 3.286000  2.032000       3.993000  
1 1 1 13 29 23 o 32.17000 1.005000  31.88000 0.8899000 32.45000 1.802000  -0.5632000     2.010000  
1 1 1 13 29 24 o 17.60000 1.602000  18.72000 1.246000  16.49000 2.951000  2.223000       3.203000  
1 1 1 13 29 25 o 17.76000 1.531000  17.68000 1.287000  17.85000 2.779000  -0.1712000     3.062000  
1 1 1 13 29 26 o 17.67000 1.686000  17.72000 1.911000  17.62000 2.778000  0.9619000E-01  3.372000  
1 1 1 13 29 27 o 6.797000 3.060000  ?        ?         6.797000 3.060000  ?              ?         
1 1 1 13 30 0  o 14.35000 1.316000  14.35000 1.316000  14.35000 1.316000  0.000000       0.000000  
1 1 1 13 30 1  o 23.26000 0.6252000 23.95000 0.8674000 22.57000 0.9007000 1.378000       1.250000  
1 1 1 13 30 2  o 24.57000 0.6007000 24.42000 0.8484000 24.72000 0.8505000 -0.3057000     1.201000  
1 1 1 13 30 3  o 14.58000 0.9088000 14.37000 1.301000  14.79000 1.269000  -0.4222000     1.818000  
1 1 1 13 30 4  o 9.139000 1.422000  10.06000 1.904000  8.213000 2.113000  1.852000       2.844000  
1 1 1 13 30 5  o 12.53000 1.053000  12.44000 1.549000  12.63000 1.428000  -0.1900000     2.107000  
1 1 1 13 30 6  o 14.23000 1.061000  13.63000 1.536000  14.84000 1.465000  -1.210000      2.123000  
1 1 1 13 30 7  o 5.296000 1.567000  4.480000 2.030000  6.111000 2.387000  -1.631000      3.133000  
1 1 1 13 30 8  o 9.236000 1.620000  9.294000 2.235000  9.178000 2.347000  0.1167000      3.241000  
1 1 1 13 30 9  f 5.964000 1.876000  5.057000 2.240000  6.870000 3.009000  -1.814000      3.751000  
1 1 1 13 30 10 o 26.12000 1.117000  26.33000 1.189000  25.91000 1.892000  0.4212000      2.234000  
1 1 1 13 30 11 o 9.481000 2.374000  7.293000 3.234000  11.67000 3.476000  -4.377000      4.748000  
1 1 1 13 30 12 o 36.71000 1.127000  36.71000 1.127000  ?        ?         ?              ?         
1 1 1 13 30 13 o 35.15000 0.8589000 35.15000 0.8589000 ?        ?         ?              ?         
1 1 1 13 30 14 f 22.93000 1.206000  23.56000 1.022000  22.30000 2.186000  1.256000       2.413000  
1 1 1 13 30 15 o 26.94000 1.056000  27.37000 0.9198000 26.52000 1.902000  0.8530000      2.113000  
1 1 1 13 30 16 o 23.84000 1.117000  23.53000 1.020000  24.14000 1.987000  -0.6099000     2.233000  
1 1 1 13 30 17 o 8.092000 2.055000  7.923000 2.439000  8.262000 3.308000  -0.3390000     4.110000  
1 1 1 13 30 18 o 23.75000 1.139000  23.84000 1.019000  23.67000 2.038000  0.1708000      2.279000  
1 1 1 13 30 19 o 21.28000 1.228000  20.64000 1.123000  21.92000 2.184000  -1.279000      2.456000  
1 1 1 13 30 20 f 13.53000 1.788000  11.87000 1.873000  15.19000 3.047000  -3.316000      3.577000  
1 1 1 13 30 21 o 35.65000 0.9454000 36.22000 0.8716000 35.09000 1.678000  1.129000       1.891000  
1 1 1 13 30 22 o 19.25000 1.319000  18.40000 1.253000  20.10000 2.321000  -1.703000      2.638000  
1 1 1 13 30 23 o 19.38000 1.318000  18.65000 1.269000  20.12000 2.311000  -1.469000      2.637000  
1 1 1 13 30 24 o 16.66000 1.532000  15.86000 1.600000  17.46000 2.612000  -1.596000      3.063000  
1 1 1 13 30 25 o 8.851000 2.224000  10.05000 3.004000  7.654000 3.280000  2.393000       4.448000  
1 1 1 13 30 26 o 14.23000 3.178000  ?        ?         14.23000 3.178000  ?              ?         
1 1 1 13 31 0  o 3.916000 2.403000  3.916000 2.403000  3.916000 2.403000  0.000000       0.000000  
1 1 1 13 31 1  o 22.90000 0.6364000 22.46000 0.9274000 23.34000 0.8718000 -0.8776000     1.273000  
1 1 1 13 31 2  o 16.84000 0.7997000 16.91000 1.140000  16.77000 1.121000  0.1476000      1.599000  
1 1 1 13 31 3  o 20.99000 0.7381000 20.75000 0.9675000 21.24000 1.115000  -0.4957000     1.476000  
1 1 1 13 31 4  o 14.31000 1.019000  14.11000 1.366000  14.50000 1.513000  -0.3959000     2.039000  
1 1 1 13 31 5  o 17.75000 0.8483000 18.95000 1.040000  16.56000 1.340000  2.390000       1.697000  
1 1 1 13 31 6  f 8.479000 1.622000  8.693000 2.138000  8.264000 2.439000  0.4284000      3.243000  
1 1 1 13 31 7  o 26.54000 0.7148000 26.92000 1.047000  26.16000 0.9737000 0.7613000      1.430000  
1 1 1 13 31 8  o 22.77000 0.8678000 22.81000 1.185000  22.74000 1.268000  0.7571000E-01  1.736000  
1 1 1 13 31 9  o 13.33000 1.477000  13.39000 2.075000  13.26000 2.103000  0.1256000      2.955000  
1 1 1 13 31 10 o 14.81000 2.258000  16.42000 3.063000  13.20000 3.319000  3.219000       4.516000  
1 1 1 13 31 11 o 6.981000 2.768000  6.981000 2.768000  ?        ?         ?              ?         
1 1 1 13 31 12 o 14.37000 1.501000  14.37000 1.501000  ?        ?         ?              ?         
1 1 1 13 31 13 o 17.27000 1.568000  18.19000 1.246000  16.34000 2.878000  1.853000       3.136000  
1 1 1 13 31 14 o 22.93000 1.210000  22.83000 1.078000  23.03000 2.167000  -0.1982000     2.421000  
1 1 1 13 31 15 o 16.30000 1.572000  15.68000 1.443000  16.92000 2.794000  -1.243000      3.144000  
1 1 1 13 31 16 o 26.02000 1.071000  25.42000 0.9863000 26.62000 1.902000  -1.201000      2.142000  
1 1 1 13 31 17 o 5.256000 1.744000  4.540000 2.072000  5.973000 2.805000  -1.433000      3.487000  
1 1 1 13 31 18 o 23.70000 1.156000  24.09000 1.004000  23.32000 2.082000  0.7689000      2.312000  
1 1 1 13 31 19 o 15.72000 1.676000  16.40000 1.368000  15.04000 3.061000  1.361000       3.353000  
1 1 1 13 31 20 o 7.417000 2.026000  7.004000 2.448000  7.830000 3.229000  -0.8261000     4.052000  
1 1 1 13 31 21 o 7.961000 2.066000  7.640000 2.477000  8.281000 3.307000  -0.6416000     4.131000  
1 1 1 13 31 22 o 37.51000 0.9414000 38.12000 0.8861000 36.90000 1.661000  1.221000       1.883000  
1 1 1 13 31 23 o 18.53000 1.595000  18.07000 1.995000  18.99000 2.490000  -0.9163000     3.191000  
1 1 1 13 31 24 o 9.405000 2.337000  9.534000 3.145000  9.277000 3.457000  0.2575000      4.673000  
1 1 1 13 32 0  o 36.68000 0.8896000 36.68000 0.8896000 36.68000 0.8896000 0.000000       0.000000  
1 1 1 13 32 1  o 12.06000 1.395000  10.29000 2.234000  13.84000 1.671000  -3.553000      2.790000  
1 1 1 13 32 2  o 8.819000 1.629000  9.668000 2.105000  7.969000 2.488000  1.699000       3.259000  
1 1 1 13 32 3  o 15.56000 1.025000  17.45000 1.208000  13.66000 1.657000  3.786000       2.051000  
1 1 1 13 32 4  o 16.86000 0.9143000 16.99000 1.219000  16.73000 1.363000  0.2568000      1.829000  
1 1 1 13 32 5  o 15.76000 1.003000  17.39000 1.192000  14.14000 1.613000  3.251000       2.005000  
1 1 1 13 32 6  o 11.12000 1.458000  10.56000 2.187000  11.67000 1.930000  -1.108000      2.917000  
1 1 1 13 32 7  o 24.23000 0.8625000 24.61000 1.173000  23.85000 1.265000  0.7608000      1.725000  
1 1 1 13 32 8  o 13.93000 2.028000  14.99000 3.346000  12.87000 2.293000  2.123000       4.056000  
1 1 1 13 32 9  o 5.263000 1.703000  4.967000 2.328000  5.559000 2.488000  -0.5919000     3.407000  
1 1 1 13 32 10 o 29.64000 0.9343000 29.64000 0.9343000 ?        ?         ?              ?         
1 1 1 13 32 11 o 21.86000 1.082000  21.86000 1.082000  ?        ?         ?              ?         
1 1 1 13 32 12 o 15.61000 1.722000  16.44000 1.341000  14.79000 3.172000  1.656000       3.444000  
1 1 1 13 32 13 o 21.70000 1.282000  22.98000 1.038000  20.42000 2.345000  2.561000       2.565000  
1 1 1 13 32 14 o 10.49000 2.080000  10.05000 2.212000  10.94000 3.522000  -0.8879000     4.159000  
1 1 1 13 32 15 o 17.68000 1.390000  17.30000 1.286000  18.06000 2.464000  -0.7640000     2.780000  
1 1 1 13 32 16 o 10.03000 2.076000  9.266000 2.287000  10.79000 3.464000  -1.519000      4.151000  
1 1 1 13 32 17 o 6.633000 1.978000  5.274000 2.249000  7.991000 3.254000  -2.717000      3.955000  
1 1 1 13 32 18 o 11.89000 1.911000  11.01000 2.031000  12.77000 3.237000  -1.766000      3.821000  
1 1 1 13 32 19 o 20.40000 1.270000  20.67000 1.141000  20.14000 2.268000  0.5249000      2.539000  
1 1 1 13 32 20 o 27.56000 1.025000  26.53000 0.9723000 28.59000 1.805000  -2.065000      2.050000  
1 1 1 13 32 21 o 21.24000 1.357000  22.15000 1.249000  20.32000 2.410000  1.831000       2.714000  
1 1 1 13 32 22 f 17.95000 1.691000  18.89000 2.015000  17.02000 2.717000  1.870000       3.383000  
1 1 1 13 32 23 o 7.855000 3.264000  ?        ?         7.855000 3.264000  ?              ?         
1 1 1 13 33 0  o 25.53000 1.187000  25.53000 1.187000  25.53000 1.187000  0.000000       0.000000  
1 1 1 13 33 1  o 25.25000 0.8512000 25.98000 1.194000  24.51000 1.214000  1.470000       1.702000  
1 1 1 13 33 2  f 35.68000 0.7452000 36.21000 1.066000  35.15000 1.042000  1.065000       1.490000  
1 1 1 13 33 3  o 12.43000 1.383000  10.20000 2.337000  14.66000 1.479000  -4.456000      2.766000  
1 1 1 13 33 4  o 10.76000 1.511000  11.40000 2.151000  10.13000 2.124000  1.277000       3.023000  
1 1 1 13 33 5  o 16.86000 1.357000  18.35000 1.940000  15.37000 1.898000  2.976000       2.714000  
1 1 1 13 33 6  o 6.586000 1.913000  5.987000 2.663000  7.185000 2.748000  -1.198000      3.826000  
1 1 1 13 33 7  o 14.29000 2.409000  12.30000 3.663000  16.28000 3.130000  -3.982000      4.818000  
1 1 1 13 33 8  o 11.03000 2.244000  10.23000 2.703000  11.84000 3.584000  -1.612000      4.489000  
1 1 1 13 33 9  o 17.24000 1.324000  17.24000 1.324000  ?        ?         ?              ?         
1 1 1 13 33 10 o 23.91000 1.140000  23.00000 1.021000  24.82000 2.039000  -1.823000      2.280000  
1 1 1 13 33 11 o 9.507000 2.067000  9.007000 2.292000  10.01000 3.441000  -0.9995000     4.135000  
1 1 1 13 33 12 o 24.88000 1.100000  24.83000 0.9863000 24.93000 1.965000  -0.1014000     2.199000  
1 1 1 13 33 13 o 8.140000 2.117000  6.928000 2.436000  9.352000 3.464000  -2.424000      4.235000  
1 1 1 13 33 14 o 8.071000 2.092000  7.253000 2.445000  8.889000 3.394000  -1.636000      4.183000  
1 1 1 13 33 15 o 6.678000 1.986000  5.710000 2.321000  7.646000 3.223000  -1.936000      3.972000  
1 1 1 13 33 16 o 9.980000 2.103000  8.532000 2.382000  11.43000 3.467000  -2.897000      4.207000  
1 1 1 13 33 17 f 6.491000 1.941000  5.954000 2.354000  7.027000 3.088000  -1.073000      3.883000  
1 1 1 13 33 18 o 16.12000 1.604000  15.85000 1.435000  16.39000 2.869000  -0.5390000     3.208000  
1 1 1 13 33 19 o 15.46000 1.685000  15.63000 1.471000  15.29000 3.031000  0.3474000      3.369000  
1 1 1 13 33 20 o 6.962000 2.065000  5.630000 2.446000  8.294000 3.326000  -2.664000      4.129000  
1 1 1 13 33 21 o 15.00000 1.999000  16.99000 2.251000  13.01000 3.303000  3.986000       3.997000  
1 1 1 13 33 22 o 12.89000 3.321000  ?        ?         12.89000 3.321000  ?              ?         
1 1 1 13 34 0  o 4.646000 2.721000  4.646000 2.721000  4.646000 2.721000  0.000000       0.000000  
1 1 1 13 34 1  f 8.958000 1.745000  9.601000 2.531000  8.316000 2.404000  1.285000       3.491000  
1 1 1 13 34 2  o 4.662000 1.514000  5.039000 2.280000  4.285000 1.994000  0.7541000      3.028000  
1 1 1 13 34 3  o 4.969000 1.614000  5.001000 2.295000  4.938000 2.270000  0.6380000E-01  3.227000  
1 1 1 13 34 4  o 6.618000 2.060000  6.902000 2.909000  6.334000 2.916000  0.5684000      4.119000  
1 1 1 13 34 5  o 14.95000 1.884000  16.45000 1.852000  13.45000 3.282000  3.001000       3.768000  
1 1 1 13 34 6  o 12.51000 2.531000  11.63000 3.675000  13.39000 3.480000  -1.765000      5.062000  
1 1 1 13 34 7  o 25.08000 1.553000  25.11000 2.189000  25.05000 2.204000  0.5447000E-01  3.106000  
1 1 1 13 34 8  o 11.76000 2.488000  11.76000 2.488000  ?        ?         ?              ?         
1 1 1 13 34 9  o 34.66000 1.055000  35.60000 1.076000  33.73000 1.815000  1.866000       2.110000  
1 1 1 13 34 10 o 9.976000 2.206000  8.111000 2.759000  11.84000 3.443000  -3.729000      4.412000  
1 1 1 13 34 11 o 8.361000 2.170000  7.261000 2.693000  9.461000 3.404000  -2.200000      4.341000  
1 1 1 13 34 12 o 9.189000 2.115000  8.072000 2.457000  10.30000 3.444000  -2.233000      4.230000  
1 1 1 13 34 13 o 11.55000 1.922000  12.68000 1.766000  10.41000 3.415000  2.273000       3.844000  
1 1 1 13 34 14 o 17.24000 1.409000  15.40000 1.478000  19.08000 2.399000  -3.687000      2.818000  
1 1 1 13 34 15 o 5.536000 1.821000  4.202000 1.978000  6.870000 3.057000  -2.668000      3.641000  
1 1 1 13 34 16 o 28.15000 1.057000  29.16000 0.9478000 27.15000 1.890000  2.011000       2.115000  
1 1 1 13 34 17 o 10.46000 2.051000  10.77000 2.203000  10.15000 3.460000  0.6256000      4.101000  
1 1 1 13 34 18 o 23.66000 1.271000  26.03000 1.216000  21.28000 2.231000  4.748000       2.541000  
1 1 1 13 34 19 o 14.69000 2.066000  16.33000 2.484000  13.04000 3.302000  3.285000       4.132000  
1 1 1 13 34 20 o 26.68000 1.920000  ?        ?         26.68000 1.920000  ?              ?         
1 1 1 13 35 2  o 16.38000 2.298000  16.38000 2.298000  ?        ?         ?              ?         
1 1 1 13 35 3  o 8.440000 3.187000  8.440000 3.187000  ?        ?         ?              ?         
1 1 1 13 35 4  o 12.29000 2.130000  10.27000 2.634000  14.31000 3.349000  -4.037000      4.260000  
1 1 1 13 35 5  f 13.84000 2.209000  10.11000 3.458000  17.56000 2.750000  -7.454000      4.418000  
1 1 1 13 35 6  o 20.94000 1.418000  19.70000 1.510000  22.18000 2.401000  -2.478000      2.836000  
1 1 1 13 35 7  o 6.082000 2.590000  6.082000 2.590000  ?        ?         ?              ?         
1 1 1 13 35 8  o 13.88000 1.947000  13.15000 2.271000  14.62000 3.163000  -1.469000      3.894000  
1 1 1 13 35 9  o 6.879000 2.052000  6.060000 2.590000  7.697000 3.185000  -1.637000      4.105000  
1 1 1 13 35 10 o 11.89000 2.103000  11.55000 2.594000  12.22000 3.312000  -0.6761000     4.207000  
1 1 1 13 35 11 o 19.17000 1.446000  20.61000 1.527000  17.73000 2.456000  2.879000       2.892000  
1 1 1 13 35 12 o 8.117000 2.134000  8.608000 2.846000  7.626000 3.181000  0.9822000      4.268000  
1 1 1 13 35 13 o 6.424000 1.824000  8.018000 2.775000  4.830000 2.367000  3.188000       3.648000  
1 1 1 13 35 14 o 7.661000 1.989000  8.937000 2.748000  6.386000 2.877000  2.552000       3.979000  
1 1 1 13 35 15 o 12.62000 2.016000  13.62000 2.247000  11.61000 3.348000  2.006000       4.032000  
1 1 1 13 35 16 o 26.95000 1.115000  26.83000 1.281000  27.07000 1.826000  -0.2423000     2.230000  
1 1 1 13 35 17 o 25.20000 1.327000  25.55000 1.828000  24.85000 1.922000  0.7002000      2.653000  
1 1 1 13 35 18 o 10.45000 2.431000  10.48000 3.475000  10.42000 3.402000  0.5782000E-01  4.863000  
1 1 1 13 35 19 o 17.76000 2.474000  ?        ?         17.76000 2.474000  ?              ?         
1 1 1 13 36 6  o 11.00000 3.283000  11.00000 3.283000  ?        ?         ?              ?         
1 1 1 13 36 7  o 8.129000 2.795000  8.129000 2.795000  ?        ?         ?              ?         
1 1 1 13 36 8  o 8.699000 2.812000  8.699000 2.812000  ?        ?         ?              ?         
1 1 1 13 36 9  o 9.916000 2.208000  8.918000 2.820000  10.91000 3.399000  -1.996000      4.416000  
1 1 1 13 36 10 o 7.265000 2.083000  7.264000 2.759000  7.266000 3.122000  -0.2182000E-02 4.167000  
1 1 1 13 36 11 o 13.16000 1.956000  12.26000 2.510000  14.06000 3.000000  -1.797000      3.912000  
1 1 1 13 36 12 o 22.61000 1.206000  21.95000 1.479000  23.26000 1.904000  -1.305000      2.411000  
1 1 1 13 36 13 o 16.54000 1.618000  18.05000 1.741000  15.03000 2.728000  3.018000       3.236000  
1 1 1 13 36 14 o 15.83000 1.679000  17.52000 1.832000  14.14000 2.813000  3.379000       3.357000  
1 1 1 13 36 15 o 17.63000 1.627000  20.23000 1.600000  15.02000 2.833000  5.209000       3.254000  
1 1 1 13 36 16 o 22.18000 1.487000  24.82000 1.935000  19.55000 2.259000  5.269000       2.975000  
1 1 1 13 36 17 o 17.25000 2.373000  ?        ?         17.25000 2.373000  ?              ?         
1 1 1 13 37 12 o 21.49000 2.402000  21.49000 2.402000  ?        ?         ?              ?         
1 1 1 14 0  0  o 96.34000 1.674000  96.34000 1.674000  96.34000 1.674000  0.000000       0.000000  
1 1 1 14 0  1  o 106.4000 1.829000  106.4000 1.829000  106.4000 1.829000  0.000000       0.000000  
1 1 1 14 0  2  o 237.4000 2.793000  237.4000 2.793000  237.4000 2.793000  0.000000       0.000000  
1 1 1 14 0  3  o 19.62000 1.724000  19.62000 1.724000  19.62000 1.724000  0.000000       0.000000  
1 1 1 14 0  4  o 43.55000 1.094000  43.55000 1.094000  43.55000 1.094000  0.000000       0.000000  
1 1 1 14 0  5  o 172.5000 2.041000  172.5000 2.041000  172.5000 2.041000  0.000000       0.000000  
1 1 1 14 0  6  o 29.15000 1.168000  29.15000 1.168000  29.15000 1.168000  0.000000       0.000000  
1 1 1 14 0  7  f 49.87000 0.7788000 49.87000 0.7788000 49.87000 0.7788000 0.000000       0.000000  
1 1 1 14 0  8  f 84.65000 1.064000  84.65000 1.064000  84.65000 1.064000  0.000000       0.000000  
1 1 1 14 0  9  o 73.22000 0.9502000 73.22000 0.9502000 73.22000 0.9502000 0.000000       0.000000  
1 1 1 14 0  10 o 61.24000 0.8519000 61.24000 0.8519000 61.24000 0.8519000 0.000000       0.000000  
1 1 1 14 0  11 o 147.0000 2.022000  147.0000 2.022000  147.0000 2.022000  0.000000       0.000000  
1 1 1 14 0  12 o 145.6000 2.459000  145.6000 2.459000  145.6000 2.459000  0.000000       0.000000  
1 1 1 14 0  14 o 58.29000 1.237000  58.29000 1.237000  58.29000 1.237000  0.000000       0.000000  
1 1 1 14 0  15 o 154.4000 2.600000  154.4000 2.600000  154.4000 2.600000  0.000000       0.000000  
1 1 1 14 0  16 o 16.36000 2.264000  16.36000 2.264000  16.36000 2.264000  0.000000       0.000000  
1 1 1 14 0  17 o 50.41000 0.9448000 50.41000 0.9448000 50.41000 0.9448000 0.000000       0.000000  
1 1 1 14 0  18 o 11.57000 3.024000  11.57000 3.024000  11.57000 3.024000  0.000000       0.000000  
1 1 1 14 0  19 o 183.0000 3.067000  183.0000 3.067000  183.0000 3.067000  0.000000       0.000000  
1 1 1 14 0  21 o 62.65000 1.017000  62.65000 1.017000  62.65000 1.017000  0.000000       0.000000  
1 1 1 14 0  22 o 83.91000 1.506000  83.91000 1.506000  83.91000 1.506000  0.000000       0.000000  
1 1 1 14 0  23 o 68.62000 1.068000  68.62000 1.068000  68.62000 1.068000  0.000000       0.000000  
1 1 1 14 0  24 o 148.0000 1.770000  148.0000 1.770000  148.0000 1.770000  0.000000       0.000000  
1 1 1 14 0  25 o 148.0000 2.048000  148.0000 2.048000  148.0000 2.048000  0.000000       0.000000  
1 1 1 14 0  26 o 2.769000 1.947000  2.769000 1.947000  2.769000 1.947000  0.000000       0.000000  
1 1 1 14 0  27 o 31.74000 1.088000  31.74000 1.088000  31.74000 1.088000  0.000000       0.000000  
1 1 1 14 0  28 o 138.6000 1.659000  138.6000 1.659000  138.6000 1.659000  0.000000       0.000000  
1 1 1 14 0  29 f 26.31000 0.9310000 26.31000 0.9310000 26.31000 0.9310000 0.000000       0.000000  
1 1 1 14 0  30 o 77.35000 0.9891000 77.35000 0.9891000 77.35000 0.9891000 0.000000       0.000000  
1 1 1 14 0  31 o 55.81000 0.8036000 55.81000 0.8036000 55.81000 0.8036000 0.000000       0.000000  
1 1 1 14 0  32 o 62.96000 0.8534000 62.96000 0.8534000 62.96000 0.8534000 0.000000       0.000000  
1 1 1 14 0  33 o 4.846000 2.579000  4.846000 2.579000  4.846000 2.579000  0.000000       0.000000  
1 1 1 14 0  34 o 48.53000 0.7568000 48.53000 0.7568000 48.53000 0.7568000 0.000000       0.000000  
1 1 1 14 0  35 o 16.49000 1.134000  16.49000 1.134000  16.49000 1.134000  0.000000       0.000000  
1 1 1 14 0  36 o 61.56000 0.8490000 61.56000 0.8490000 61.56000 0.8490000 0.000000       0.000000  
1 1 1 14 0  37 o 10.18000 1.956000  10.18000 1.956000  10.18000 1.956000  0.000000       0.000000  
1 1 1 14 0  38 o 19.50000 1.033000  19.50000 1.033000  19.50000 1.033000  0.000000       0.000000  
1 1 1 14 0  39 o 14.61000 1.730000  14.61000 1.730000  14.61000 1.730000  0.000000       0.000000  
1 1 1 14 0  40 o 4.516000 2.814000  4.516000 2.814000  4.516000 2.814000  0.000000       0.000000  
1 1 1 14 0  41 o 63.67000 0.9957000 63.67000 0.9957000 63.67000 0.9957000 0.000000       0.000000  
1 1 1 14 0  42 o 11.73000 3.009000  11.73000 3.009000  11.73000 3.009000  0.000000       0.000000  
1 1 1 14 0  43 o 68.18000 1.339000  68.18000 1.339000  68.18000 1.339000  0.000000       0.000000  
1 1 1 14 0  44 o 2.932000 2.029000  2.932000 2.029000  2.932000 2.029000  0.000000       0.000000  
1 1 1 14 0  45 o 3.545000 2.317000  3.545000 2.317000  3.545000 2.317000  0.000000       0.000000  
1 1 1 14 0  46 f 10.71000 2.193000  10.71000 2.193000  10.71000 2.193000  0.000000       0.000000  
1 1 1 14 0  47 o 5.166000 2.807000  5.166000 2.807000  5.166000 2.807000  0.000000       0.000000  
1 1 1 14 0  48 o 23.50000 1.022000  23.50000 1.022000  23.50000 1.022000  0.000000       0.000000  
1 1 1 14 0  49 o 19.25000 1.201000  19.25000 1.201000  19.25000 1.201000  0.000000       0.000000  
1 1 1 14 0  50 o 3.511000 2.331000  3.511000 2.331000  3.511000 2.331000  0.000000       0.000000  
1 1 1 14 0  51 o 22.68000 1.089000  22.68000 1.089000  22.68000 1.089000  0.000000       0.000000  
1 1 1 14 0  52 o 16.10000 1.490000  16.10000 1.490000  16.10000 1.490000  0.000000       0.000000  
1 1 1 14 0  53 o 14.18000 2.236000  14.18000 2.236000  14.18000 2.236000  0.000000       0.000000  
1 1 1 14 0  54 o 6.538000 3.550000  6.538000 3.550000  6.538000 3.550000  0.000000       0.000000  
1 1 1 14 0  55 o 17.00000 2.876000  17.00000 2.876000  17.00000 2.876000  0.000000       0.000000  
1 1 1 14 1  0  o 25.99000 0.8881000 25.99000 0.8881000 25.99000 0.8881000 0.000000       0.000000  
1 1 1 14 1  1  o 68.23000 0.9078000 72.45000 1.335000  64.01000 1.231000  8.432000       1.816000  
1 1 1 14 1  2  f 87.87000 1.096000  87.97000 1.550000  87.77000 1.550000  0.1946000      2.192000  
1 1 1 14 1  3  o 228.9000 1.907000  230.0000 2.709000  227.8000 2.683000  2.253000       3.813000  
1 1 1 14 1  4  o 139.7000 1.667000  138.0000 2.330000  141.4000 2.384000  -3.377000      3.334000  
1 1 1 14 1  5  o 68.94000 0.9126000 68.27000 1.282000  69.60000 1.299000  -1.330000      1.825000  
1 1 1 14 1  6  o 118.2000 1.007000  118.4000 1.426000  118.0000 1.422000  0.3499000      2.013000  
1 1 1 14 1  7  o 103.0000 1.029000  101.7000 1.439000  104.3000 1.471000  -2.584000      2.057000  
1 1 1 14 1  8  o 42.51000 0.7797000 43.25000 1.097000  41.77000 1.108000  1.480000       1.559000  
1 1 1 14 1  9  o 141.4000 1.191000  141.9000 1.691000  140.9000 1.679000  1.006000       2.383000  
1 1 1 14 1  10 o 94.92000 0.8959000 93.95000 1.345000  95.90000 1.183000  -1.949000      1.792000  
1 1 1 14 1  11 o 100.3000 1.065000  99.27000 1.731000  101.2000 1.240000  -1.968000      2.130000  
1 1 1 14 1  12 o 118.4000 1.311000  119.4000 2.044000  117.4000 1.641000  1.973000       2.621000  
1 1 1 14 1  13 o 29.26000 1.049000  28.52000 1.545000  30.01000 1.418000  -1.485000      2.097000  
1 1 1 14 1  14 o 181.6000 2.153000  180.9000 3.035000  182.4000 3.055000  -1.421000      4.306000  
1 1 1 14 1  15 o 25.61000 1.111000  25.31000 1.616000  25.91000 1.526000  -0.5951000     2.223000  
1 1 1 14 1  16 o 57.71000 0.7369000 58.92000 0.8559000 56.50000 1.200000  2.425000       1.474000  
1 1 1 14 1  17 o 140.2000 1.447000  141.7000 1.693000  138.6000 2.346000  3.146000       2.893000  
1 1 1 14 1  18 o 102.8000 1.102000  100.4000 1.238000  105.2000 1.823000  -4.770000      2.204000  
1 1 1 14 1  19 o 71.07000 0.9366000 71.36000 1.326000  70.78000 1.323000  0.5802000      1.873000  
1 1 1 14 1  20 o 91.58000 1.047000  92.50000 1.630000  90.66000 1.315000  1.839000       2.094000  
1 1 1 14 1  21 o 108.0000 1.140000  107.9000 1.861000  108.2000 1.318000  -0.2794000     2.280000  
1 1 1 14 1  22 o 37.68000 0.6184000 38.18000 0.9379000 37.19000 0.8062000 0.9844000      1.237000  
1 1 1 14 1  23 o 132.1000 1.122000  132.1000 1.588000  132.1000 1.587000  0.5264000E-02  2.244000  
1 1 1 14 1  24 o 61.43000 0.6342000 61.50000 0.8898000 61.36000 0.9039000 0.1433000      1.268000  
1 1 1 14 1  25 o 209.3000 2.076000  209.9000 2.220000  208.7000 3.509000  1.211000       4.152000  
1 1 1 14 1  26 o 86.33000 0.8359000 86.30000 1.257000  86.36000 1.103000  -0.5317000E-01 1.672000  
1 1 1 14 1  27 o 105.4000 0.9833000 105.3000 1.483000  105.5000 1.292000  -0.2556000     1.967000  
1 1 1 14 1  28 o 45.68000 0.6884000 46.76000 0.8562000 44.59000 1.078000  2.161000       1.377000  
1 1 1 14 1  29 f 51.83000 0.6711000 51.58000 1.098000  52.08000 0.7719000 -0.4983000     1.342000  
1 1 1 14 1  30 o 56.98000 0.5705000 57.17000 0.8105000 56.80000 0.8031000 0.3627000      1.141000  
1 1 1 14 1  31 o 51.16000 0.5803000 51.30000 0.7672000 51.02000 0.8709000 0.2834000      1.161000  
1 1 1 14 1  32 o 47.90000 0.5270000 47.70000 0.7433000 48.10000 0.7472000 -0.4021000     1.054000  
1 1 1 14 1  33 o 58.75000 0.5810000 58.42000 0.8183000 59.09000 0.8249000 -0.6693000     1.162000  
1 1 1 14 1  34 o 45.50000 0.5241000 45.83000 0.7428000 45.18000 0.7395000 0.6410000      1.048000  
1 1 1 14 1  35 o 33.30000 0.6399000 33.43000 0.9036000 33.17000 0.9063000 0.2591000      1.280000  
1 1 1 14 1  36 o 29.56000 0.5438000 29.69000 0.7676000 29.42000 0.7706000 0.2697000      1.088000  
1 1 1 14 1  37 o 51.14000 0.6015000 51.35000 0.7790000 50.93000 0.9168000 0.4196000      1.203000  
1 1 1 14 1  38 o 6.627000 1.592000  7.124000 2.262000  6.129000 2.241000  0.9954000      3.185000  
1 1 1 14 1  39 o 46.40000 0.6600000 46.76000 1.070000  46.03000 0.7732000 0.7275000      1.320000  
1 1 1 14 1  40 o 18.89000 0.9047000 18.34000 1.228000  19.44000 1.329000  -1.097000      1.809000  
1 1 1 14 1  41 o 33.73000 0.8511000 32.42000 0.9793000 35.05000 1.392000  -2.632000      1.702000  
1 1 1 14 1  42 o 15.07000 1.262000  13.66000 1.975000  16.49000 1.571000  -2.827000      2.524000  
1 1 1 14 1  43 o 37.33000 0.6102000 37.39000 0.9150000 37.27000 0.8076000 0.1163000      1.220000  
1 1 1 14 1  44 o 16.64000 1.092000  17.96000 1.350000  15.31000 1.717000  2.654000       2.184000  
1 1 1 14 1  45 o 14.48000 1.057000  15.26000 1.417000  13.70000 1.570000  1.563000       2.115000  
1 1 1 14 1  46 o 30.64000 0.5927000 30.74000 0.8364000 30.55000 0.8400000 0.1886000      1.185000  
1 1 1 14 1  47 o 19.94000 0.7933000 19.62000 1.143000  20.26000 1.101000  -0.6439000     1.587000  
1 1 1 14 1  48 o 12.71000 1.225000  13.13000 1.707000  12.28000 1.758000  0.8471000      2.450000  
1 1 1 14 1  49 o 29.77000 0.6283000 29.45000 0.9010000 30.10000 0.8761000 -0.6470000     1.257000  
1 1 1 14 1  50 o 14.27000 1.143000  14.20000 1.663000  14.34000 1.568000  -0.1382000     2.286000  
1 1 1 14 1  51 o 18.53000 0.9065000 18.38000 1.290000  18.68000 1.274000  -0.3046000     1.813000  
1 1 1 14 1  52 o 6.918000 1.711000  8.238000 2.479000  5.597000 2.357000  2.641000       3.421000  
1 1 1 14 1  53 o 11.15000 1.774000  11.42000 2.828000  10.88000 2.141000  0.5392000      3.547000  
1 1 1 14 1  54 o 8.992000 2.089000  10.19000 3.046000  7.796000 2.860000  2.393000       4.178000  
1 1 1 14 1  55 o 15.84000 2.290000  15.86000 3.502000  15.82000 2.953000  0.4173000E-01  4.581000  
1 1 1 14 1  56 o 10.30000 3.623000  ?        ?         10.30000 3.623000  ?              ?         
1 1 1 14 2  0  o 135.3000 1.616000  135.3000 1.616000  135.3000 1.616000  0.000000       0.000000  
1 1 1 14 2  1  o 139.3000 1.360000  138.7000 1.916000  139.9000 1.930000  -1.217000      2.719000  
1 1 1 14 2  2  o 72.69000 0.8628000 73.72000 1.103000  71.65000 1.327000  2.063000       1.726000  
1 1 1 14 2  3  o 177.7000 1.485000  177.2000 2.094000  178.2000 2.107000  -1.009000      2.971000  
1 1 1 14 2  4  o 117.2000 1.083000  119.9000 1.666000  114.5000 1.384000  5.434000       2.166000  
1 1 1 14 2  5  o 168.7000 1.412000  168.8000 1.997000  168.6000 1.996000  0.1388000      2.824000  
1 1 1 14 2  6  o 70.78000 0.8532000 68.97000 1.055000  72.59000 1.341000  -3.620000      1.706000  
1 1 1 14 2  7  o 188.8000 1.578000  189.7000 2.242000  187.9000 2.220000  1.790000       3.155000  
1 1 1 14 2  8  o 135.0000 1.472000  136.4000 1.886000  133.6000 2.260000  2.845000       2.943000  
1 1 1 14 2  9  o 106.0000 0.9142000 106.3000 1.298000  105.7000 1.288000  0.5736000      1.828000  
1 1 1 14 2  10 o 103.6000 1.100000  103.6000 1.799000  103.6000 1.267000  0.1503000E-02  2.200000  
1 1 1 14 2  11 o 106.8000 1.134000  108.0000 1.868000  105.7000 1.287000  2.278000       2.268000  
1 1 1 14 2  12 o 15.94000 1.654000  17.25000 2.253000  14.62000 2.424000  2.623000       3.309000  
1 1 1 14 2  13 o 60.75000 0.8972000 60.79000 1.280000  60.70000 1.257000  0.9399000E-01  1.794000  
1 1 1 14 2  14 o 105.1000 1.180000  105.4000 1.500000  104.8000 1.822000  0.6658000      2.360000  
1 1 1 14 2  15 o 142.6000 1.474000  143.0000 1.708000  142.2000 2.404000  0.8048000      2.949000  
1 1 1 14 2  16 f 105.3000 1.422000  108.6000 1.325000  101.9000 2.517000  6.706000       2.844000  
1 1 1 14 2  17 o 112.7000 1.522000  113.6000 1.379000  111.7000 2.714000  1.867000       3.045000  
1 1 1 14 2  18 o 86.41000 1.215000  85.24000 1.077000  87.58000 2.179000  -2.341000      2.431000  
1 1 1 14 2  19 o 88.94000 0.8557000 89.20000 1.124000  88.68000 1.290000  0.5173000      1.711000  
1 1 1 14 2  20 o 13.39000 1.428000  13.14000 2.324000  13.64000 1.661000  -0.4976000     2.856000  
1 1 1 14 2  21 o 97.72000 1.040000  96.82000 1.689000  98.61000 1.214000  -1.789000      2.081000  
1 1 1 14 2  22 o 86.31000 0.9906000 86.12000 1.534000  86.51000 1.254000  -0.3875000     1.981000  
1 1 1 14 2  23 o 51.22000 0.6269000 50.53000 0.9467000 51.90000 0.8220000 -1.372000      1.254000  
1 1 1 14 2  24 o 48.78000 0.6196000 49.83000 0.7963000 47.73000 0.9495000 2.102000       1.239000  
1 1 1 14 2  25 o 123.5000 1.142000  125.1000 1.509000  122.0000 1.715000  3.061000       2.285000  
1 1 1 14 2  26 o 87.80000 0.8533000 87.89000 1.111000  87.72000 1.295000  0.1694000      1.707000  
1 1 1 14 2  27 o 59.58000 0.7018000 59.16000 0.9897000 60.00000 0.9953000 -0.8470000     1.404000  
1 1 1 14 2  28 o 76.28000 0.6926000 75.94000 0.9765000 76.62000 0.9824000 -0.6741000     1.385000  
1 1 1 14 2  29 o 22.56000 0.6861000 23.68000 0.8627000 21.44000 1.067000  2.233000       1.372000  
1 1 1 14 2  30 f 35.95000 0.5074000 36.26000 0.7260000 35.63000 0.7089000 0.6376000      1.015000  
1 1 1 14 2  31 o 29.74000 0.6401000 29.88000 1.042000  29.60000 0.7436000 0.2886000      1.280000  
1 1 1 14 2  32 o 28.47000 0.5394000 28.66000 0.7690000 28.28000 0.7566000 0.3760000      1.079000  
1 1 1 14 2  33 o 37.10000 0.5440000 36.91000 0.7256000 37.29000 0.8107000 -0.3765000     1.088000  
1 1 1 14 2  34 o 46.26000 0.5265000 46.11000 0.7469000 46.40000 0.7421000 -0.2937000     1.053000  
1 1 1 14 2  35 o 34.27000 0.5828000 34.49000 0.7454000 34.06000 0.8961000 0.4351000      1.166000  
1 1 1 14 2  36 o 62.42000 0.6059000 61.97000 0.8503000 62.88000 0.8635000 -0.9121000     1.212000  
1 1 1 14 2  37 o 32.68000 0.5366000 33.18000 0.7576000 32.17000 0.7602000 1.003000       1.073000  
1 1 1 14 2  38 o 39.51000 0.6332000 39.38000 1.029000  39.63000 0.7379000 -0.2477000     1.266000  
1 1 1 14 2  39 o 18.68000 0.8048000 19.24000 1.147000  18.13000 1.129000  1.114000       1.610000  
1 1 1 14 2  40 f 38.01000 0.5428000 37.81000 0.7611000 38.21000 0.7740000 -0.3969000     1.086000  
1 1 1 14 2  41 o 18.07000 1.072000  17.28000 1.383000  18.87000 1.637000  -1.594000      2.143000  
1 1 1 14 2  42 o 15.68000 1.204000  14.60000 1.700000  16.77000 1.706000  -2.173000      2.408000  
1 1 1 14 2  43 f 21.92000 0.8466000 21.77000 1.284000  22.07000 1.103000  -0.2996000     1.693000  
1 1 1 14 2  44 o 33.89000 0.6704000 34.81000 0.8939000 32.97000 0.9993000 1.837000       1.341000  
1 1 1 14 2  45 f 31.29000 0.6556000 31.25000 0.8381000 31.33000 1.008000  -0.7446000E-01 1.311000  
1 1 1 14 2  46 o 12.30000 1.272000  11.14000 1.983000  13.46000 1.593000  -2.319000      2.543000  
1 1 1 14 2  47 o 22.49000 0.7220000 22.58000 1.021000  22.40000 1.021000  0.1823000      1.444000  
1 1 1 14 2  48 o 18.74000 0.8396000 18.95000 1.169000  18.53000 1.205000  0.4131000      1.679000  
1 1 1 14 2  49 f 30.47000 0.6153000 30.39000 0.8723000 30.54000 0.8681000 -0.1549000     1.231000  
1 1 1 14 2  50 o 37.22000 0.5825000 37.34000 0.8260000 37.10000 0.8216000 0.2410000      1.165000  
1 1 1 14 2  51 o 12.85000 1.342000  11.02000 2.171000  14.67000 1.577000  -3.655000      2.684000  
1 1 1 14 2  52 o 20.70000 0.9377000 21.19000 1.464000  20.21000 1.172000  0.9837000      1.875000  
1 1 1 14 2  53 o 23.17000 0.9070000 23.58000 1.449000  22.76000 1.091000  0.8150000      1.814000  
1 1 1 14 2  54 o 8.815000 2.224000  8.569000 3.585000  9.062000 2.633000  -0.4928000     4.448000  
1 1 1 14 2  55 o 12.92000 2.393000  13.94000 3.754000  11.89000 2.969000  2.051000       4.786000  
1 1 1 14 2  56 o 7.188000 2.237000  7.460000 3.291000  6.916000 3.032000  0.5434000      4.475000  
1 1 1 14 3  0  o 151.5000 1.800000  151.5000 1.800000  151.5000 1.800000  0.000000       0.000000  
1 1 1 14 3  1  o 220.3000 1.836000  219.4000 2.589000  221.1000 2.605000  -1.696000      3.673000  
1 1 1 14 3  3  o 99.78000 1.221000  101.1000 1.745000  98.50000 1.708000  2.560000       2.442000  
1 1 1 14 3  4  o 157.0000 1.317000  156.8000 1.860000  157.3000 1.865000  -0.4760000     2.634000  
1 1 1 14 3  5  o 124.3000 1.496000  132.2000 2.236000  116.5000 1.988000  15.66000       2.992000  
1 1 1 14 3  6  o 66.39000 0.8968000 61.41000 1.207000  71.38000 1.326000  -9.977000      1.794000  
1 1 1 14 3  7  o 38.32000 0.7712000 38.88000 1.100000  37.75000 1.082000  1.125000       1.542000  
1 1 1 14 3  8  o 23.30000 0.6973000 24.76000 0.9523000 21.83000 1.019000  2.931000       1.395000  
1 1 1 14 3  9  o 77.07000 0.8608000 76.92000 1.408000  77.22000 0.9912000 -0.3047000     1.722000  
1 1 1 14 3  10 o 79.79000 0.8829000 78.93000 1.438000  80.64000 1.025000  -1.705000      1.766000  
1 1 1 14 3  11 o 88.75000 0.9703000 89.32000 1.596000  88.17000 1.105000  1.148000       1.941000  
1 1 1 14 3  12 o 74.35000 0.8610000 73.43000 1.409000  75.27000 0.9895000 -1.834000      1.722000  
1 1 1 14 3  13 o 198.8000 1.796000  197.7000 2.338000  199.8000 2.726000  -2.088000      3.591000  
1 1 1 14 3  14 o 145.4000 1.326000  147.8000 1.768000  143.1000 1.977000  4.651000       2.653000  
1 1 1 14 3  15 o 118.8000 1.438000  118.8000 1.438000  ?        ?         ?              ?         
1 1 1 14 3  16 o 9.513000 2.804000  9.513000 2.804000  ?        ?         ?              ?         
1 1 1 14 3  17 o 46.80000 0.8008000 46.80000 0.8008000 ?        ?         ?              ?         
1 1 1 14 3  18 o 63.47000 0.9711000 63.14000 0.8819000 63.80000 1.731000  -0.6582000     1.942000  
1 1 1 14 3  19 o 64.03000 0.6297000 63.90000 0.8880000 64.16000 0.8930000 -0.2611000     1.259000  
1 1 1 14 3  20 o 24.08000 0.7947000 25.31000 1.077000  22.85000 1.169000  2.461000       1.589000  
1 1 1 14 3  21 o 104.6000 1.105000  103.7000 1.794000  105.6000 1.291000  -1.957000      2.210000  
1 1 1 14 3  22 o 44.73000 0.6810000 45.90000 1.107000  43.57000 0.7934000 2.333000       1.362000  
1 1 1 14 3  23 f 104.4000 1.171000  103.6000 1.803000  105.2000 1.493000  -1.578000      2.341000  
1 1 1 14 3  24 o 45.20000 0.6229000 45.83000 0.7976000 44.58000 0.9570000 1.254000       1.246000  
1 1 1 14 3  25 o 41.88000 0.7007000 42.71000 0.8367000 41.04000 1.124000  1.670000       1.401000  
1 1 1 14 3  26 o 145.1000 1.269000  145.7000 1.557000  144.5000 2.004000  1.193000       2.538000  
1 1 1 14 3  27 o 4.305000 1.370000  5.158000 2.166000  3.452000 1.680000  1.706000       2.741000  
1 1 1 14 3  28 o 22.22000 0.6234000 21.27000 0.9206000 23.16000 0.8409000 -1.891000      1.247000  
1 1 1 14 3  29 o 38.86000 0.5080000 38.35000 0.7231000 39.36000 0.7136000 -1.004000      1.016000  
1 1 1 14 3  30 o 20.74000 0.6428000 20.40000 0.9437000 21.08000 0.8732000 -0.6806000     1.286000  
1 1 1 14 3  31 o 10.01000 1.233000  9.618000 1.829000  10.40000 1.654000  -0.7792000     2.466000  
1 1 1 14 3  32 o 41.64000 0.5147000 41.31000 0.7324000 41.97000 0.7233000 -0.6611000     1.029000  
1 1 1 14 3  33 o 42.53000 0.6703000 43.11000 1.026000  41.95000 0.8631000 1.153000       1.341000  
1 1 1 14 3  34 o 62.00000 0.6575000 63.38000 0.8679000 60.61000 0.9880000 2.772000       1.315000  
1 1 1 14 3  35 o 32.76000 0.5675000 33.14000 0.7537000 32.39000 0.8487000 0.7533000      1.135000  
1 1 1 14 3  36 o 22.75000 0.6282000 22.45000 0.9072000 23.05000 0.8691000 -0.5954000     1.256000  
1 1 1 14 3  37 o 52.84000 0.6241000 52.34000 0.9603000 53.34000 0.7976000 -0.9966000     1.248000  
1 1 1 14 3  38 o 36.78000 0.6501000 35.95000 1.059000  37.60000 0.7539000 -1.650000      1.300000  
1 1 1 14 3  39 o 37.36000 0.5408000 37.32000 0.7674000 37.40000 0.7623000 -0.7581000E-01 1.082000  
1 1 1 14 3  40 o 39.34000 0.6262000 39.01000 0.9092000 39.68000 0.8614000 -0.6650000     1.252000  
1 1 1 14 3  41 o 38.26000 0.5935000 38.05000 0.9048000 38.47000 0.7684000 -0.4175000     1.187000  
1 1 1 14 3  42 o 20.23000 0.8319000 19.77000 1.060000  20.68000 1.283000  -0.9060000     1.664000  
1 1 1 14 3  43 o 19.67000 0.7890000 19.34000 1.086000  20.00000 1.145000  -0.6591000     1.578000  
1 1 1 14 3  44 o 26.56000 0.6449000 26.85000 0.8760000 26.27000 0.9465000 0.5761000      1.290000  
1 1 1 14 3  45 o 20.10000 1.043000  21.65000 1.531000  18.55000 1.416000  3.105000       2.086000  
1 1 1 14 3  46 o 9.738000 1.656000  9.243000 2.220000  10.23000 2.456000  -0.9889000     3.311000  
1 1 1 14 3  47 o 22.77000 0.7111000 22.69000 1.002000  22.85000 1.010000  -0.1548000     1.422000  
1 1 1 14 3  48 o 15.69000 1.004000  16.19000 1.398000  15.19000 1.440000  0.9979000      2.008000  
1 1 1 14 3  49 o 23.97000 0.7234000 24.13000 1.025000  23.81000 1.021000  0.3238000      1.447000  
1 1 1 14 3  50 o 4.391000 1.448000  4.726000 2.153000  4.056000 1.936000  0.6693000      2.896000  
1 1 1 14 3  51 o 16.73000 1.174000  15.43000 1.953000  18.03000 1.303000  -2.603000      2.348000  
1 1 1 14 3  52 o 18.12000 1.092000  19.32000 1.702000  16.93000 1.368000  2.383000       2.184000  
1 1 1 14 3  53 o 9.551000 2.230000  9.609000 3.638000  9.493000 2.581000  0.1163000      4.460000  
1 1 1 14 3  54 o 11.76000 2.174000  11.85000 3.699000  11.67000 2.283000  0.1825000      4.347000  
1 1 1 14 3  55 o 7.393000 2.248000  8.249000 3.490000  6.537000 2.835000  1.712000       4.496000  
1 1 1 14 3  56 o 7.878000 2.309000  7.522000 3.249000  8.233000 3.282000  -0.7106000     4.618000  
1 1 1 14 3  57 o 14.47000 2.214000  11.24000 3.632000  17.69000 2.533000  -6.457000      4.428000  
1 1 1 14 4  0  o 69.30000 1.299000  69.30000 1.299000  69.30000 1.299000  0.000000       0.000000  
1 1 1 14 4  1  o 156.5000 1.422000  154.8000 1.837000  158.2000 2.172000  -3.394000      2.845000  
1 1 1 14 4  2  o 121.4000 1.328000  118.6000 2.019000  124.3000 1.726000  -5.681000      2.656000  
1 1 1 14 4  3  o 35.75000 1.100000  ?        ?         35.75000 1.100000  ?              ?         
1 1 1 14 4  4  o 53.71000 0.5637000 53.88000 0.7994000 53.54000 0.7951000 0.3452000      1.127000  
1 1 1 14 4  5  o 49.97000 0.5925000 49.69000 0.8944000 50.25000 0.7773000 -0.5571000     1.185000  
1 1 1 14 4  6  o 114.7000 0.9796000 115.2000 1.391000  114.2000 1.379000  1.028000       1.959000  
1 1 1 14 4  7  o 46.49000 0.7732000 47.01000 1.089000  45.96000 1.098000  1.053000       1.546000  
1 1 1 14 4  8  o 133.4000 1.378000  131.9000 2.237000  134.9000 1.612000  -2.944000      2.757000  
1 1 1 14 4  9  o 55.10000 1.142000  ?        ?         55.10000 1.142000  ?              ?         
1 1 1 14 4  10 o 60.25000 0.7503000 59.89000 1.233000  60.61000 0.8551000 -0.7183000     1.501000  
1 1 1 14 4  11 o 51.86000 0.8250000 ?        ?         51.86000 0.8250000 ?              ?         
1 1 1 14 4  12 o 150.6000 1.271000  149.7000 1.790000  151.4000 1.805000  -1.755000      2.542000  
1 1 1 14 4  13 o 96.12000 0.9200000 97.78000 1.412000  94.46000 1.180000  3.322000       1.840000  
1 1 1 14 4  14 o 53.68000 0.9503000 53.74000 0.8459000 53.62000 1.702000  0.1168000      1.901000  
1 1 1 14 4  15 o 67.59000 1.043000  67.94000 0.9240000 67.24000 1.871000  0.7081000      2.086000  
1 1 1 14 4  16 o 36.02000 0.8337000 36.02000 0.8337000 ?        ?         ?              ?         
1 1 1 14 4  17 o 41.78000 0.7930000 41.78000 0.7930000 ?        ?         ?              ?         
1 1 1 14 4  18 o 74.33000 0.8417000 74.27000 0.9736000 74.38000 1.373000  -0.1061000     1.683000  
1 1 1 14 4  19 o 82.51000 0.8008000 82.51000 1.055000  82.51000 1.205000  0.6767000E-02  1.602000  
1 1 1 14 4  20 o 89.21000 0.8535000 89.23000 1.286000  89.18000 1.123000  0.5444000E-01  1.707000  
1 1 1 14 4  21 o 64.19000 0.6749000 64.08000 1.015000  64.30000 0.8893000 -0.2215000     1.350000  
1 1 1 14 4  22 o 75.17000 0.8969000 75.31000 1.388000  75.02000 1.136000  0.2905000      1.794000  
1 1 1 14 4  23 o 22.57000 0.8273000 23.20000 1.063000  21.94000 1.268000  1.252000       1.655000  
1 1 1 14 4  24 o 25.32000 0.7676000 23.66000 1.014000  26.97000 1.153000  -3.311000      1.535000  
1 1 1 14 4  25 o 84.51000 0.7902000 84.45000 0.9611000 84.56000 1.254000  -0.1084000     1.580000  
1 1 1 14 4  26 o 39.61000 0.5638000 40.24000 0.6788000 38.99000 0.9004000 1.255000       1.128000  
1 1 1 14 4  27 f 91.99000 0.8737000 92.04000 1.139000  91.94000 1.325000  0.1044000      1.747000  
1 1 1 14 4  28 f 36.69000 0.5069000 36.72000 0.7219000 36.66000 0.7119000 0.5854000E-01  1.014000  
1 1 1 14 4  29 o 42.40000 0.5101000 42.23000 0.7260000 42.57000 0.7168000 -0.3391000     1.020000  
1 1 1 14 4  30 o 6.172000 1.527000  5.634000 2.162000  6.710000 2.157000  -1.076000      3.054000  
1 1 1 14 4  31 o 87.97000 0.8410000 87.33000 1.090000  88.60000 1.281000  -1.270000      1.682000  
1 1 1 14 4  32 o 51.86000 0.5466000 51.87000 0.7754000 51.86000 0.7705000 0.1410000E-01  1.093000  
1 1 1 14 4  33 o 44.38000 0.5209000 44.47000 0.7387000 44.30000 0.7345000 0.1699000      1.042000  
1 1 1 14 4  34 o 25.24000 0.5738000 25.34000 0.8091000 25.15000 0.8138000 0.1917000      1.148000  
1 1 1 14 4  35 o 7.006000 1.703000  7.920000 2.607000  6.093000 2.193000  1.827000       3.407000  
1 1 1 14 4  36 o 62.03000 0.6634000 61.23000 1.009000  62.84000 0.8613000 -1.613000      1.327000  
1 1 1 14 4  37 o 43.15000 0.6755000 43.90000 1.059000  42.39000 0.8390000 1.503000       1.351000  
1 1 1 14 4  38 o 61.35000 0.6078000 61.36000 0.8623000 61.33000 0.8569000 0.3438000E-01  1.216000  
1 1 1 14 4  39 o 6.314000 1.672000  5.402000 2.350000  7.225000 2.379000  -1.822000      3.344000  
1 1 1 14 4  40 o 41.63000 0.6012000 41.21000 0.9229000 42.04000 0.7708000 -0.8316000     1.202000  
1 1 1 14 4  41 o 6.941000 1.637000  6.192000 2.314000  7.690000 2.317000  -1.498000      3.275000  
1 1 1 14 4  42 o 27.83000 0.6082000 28.15000 0.8433000 27.51000 0.8765000 0.6361000      1.216000  
1 1 1 14 4  43 o 5.761000 1.682000  5.493000 2.242000  6.029000 2.508000  -0.5364000     3.364000  
1 1 1 14 4  44 o 36.26000 0.5808000 36.19000 0.7898000 36.34000 0.8519000 -0.1501000     1.162000  
1 1 1 14 4  45 o 31.68000 0.6166000 31.37000 0.9099000 31.98000 0.8323000 -0.6133000     1.233000  
1 1 1 14 4  46 o 23.48000 0.9185000 24.01000 1.394000  22.95000 1.197000  1.059000       1.837000  
1 1 1 14 4  47 o 12.00000 1.445000  13.45000 1.599000  10.55000 2.406000  2.896000       2.889000  
1 1 1 14 4  48 o 39.20000 0.5684000 39.55000 0.8028000 38.85000 0.8049000 0.6949000      1.137000  
1 1 1 14 4  49 o 7.784000 1.727000  7.340000 2.463000  8.227000 2.422000  -0.8871000     3.455000  
1 1 1 14 4  50 o 28.03000 0.7566000 28.78000 1.178000  27.28000 0.9500000 1.495000       1.513000  
1 1 1 14 4  51 o 17.54000 1.133000  18.23000 1.791000  16.85000 1.386000  1.379000       2.265000  
1 1 1 14 4  52 o 21.72000 1.000000  21.02000 1.586000  22.42000 1.219000  -1.402000      2.000000  
1 1 1 14 4  53 o 15.59000 1.969000  14.99000 3.590000  16.19000 1.620000  -1.203000      3.938000  
1 1 1 14 4  54 o 14.98000 2.063000  12.56000 3.825000  17.40000 1.548000  -4.845000      4.126000  
1 1 1 14 4  55 o 9.988000 2.226000  9.859000 3.679000  10.12000 2.506000  -0.2581000     4.452000  
1 1 1 14 4  56 o 6.508000 2.057000  7.955000 3.343000  5.062000 2.397000  2.893000       4.114000  
1 1 1 14 4  57 o 7.550000 2.255000  6.545000 3.012000  8.555000 3.356000  -2.010000      4.510000  
1 1 1 14 5  0  o 118.5000 1.428000  118.5000 1.428000  118.5000 1.428000  0.000000       0.000000  
1 1 1 14 5  1  o 99.49000 1.048000  97.04000 1.686000  101.9000 1.247000  -4.908000      2.097000  
1 1 1 14 5  2  o 42.40000 0.7560000 42.96000 1.068000  41.85000 1.070000  1.115000       1.512000  
1 1 1 14 5  3  o 58.06000 0.8261000 58.39000 1.171000  57.73000 1.166000  0.6666000      1.652000  
1 1 1 14 5  4  o 124.2000 1.054000  123.3000 1.481000  125.0000 1.500000  -1.743000      2.108000  
1 1 1 14 5  5  o 53.34000 0.7999000 54.48000 1.142000  52.20000 1.121000  2.279000       1.600000  
1 1 1 14 5  6  o 80.62000 0.7836000 80.73000 1.187000  80.51000 1.023000  0.2250000      1.567000  
1 1 1 14 5  7  o 103.1000 1.092000  102.7000 1.781000  103.5000 1.265000  -0.8179000     2.184000  
1 1 1 14 5  8  o 96.41000 1.031000  95.29000 1.676000  97.53000 1.202000  -2.238000      2.062000  
1 1 1 14 5  9  o 15.76000 2.086000  ?        ?         15.76000 2.086000  ?              ?         
1 1 1 14 5  10 o 78.02000 0.8819000 77.43000 1.439000  78.60000 1.019000  -1.168000      1.764000  
1 1 1 14 5  11 o 104.1000 0.9816000 103.6000 1.484000  104.6000 1.286000  -0.9893000     1.963000  
1 1 1 14 5  12 f 130.3000 1.109000  130.9000 1.576000  129.7000 1.559000  1.246000       2.217000  
1 1 1 14 5  13 o 132.8000 1.380000  133.0000 1.596000  132.5000 2.251000  0.5456000      2.760000  
1 1 1 14 5  14 o 62.62000 0.7638000 62.58000 0.8897000 62.66000 1.242000  -0.7457000E-01 1.528000  
1 1 1 14 5  15 o 46.16000 0.8035000 46.16000 0.8035000 ?        ?         ?              ?         
1 1 1 14 5  16 o 79.86000 1.027000  79.86000 1.027000  ?        ?         ?              ?         
1 1 1 14 5  17 o 79.83000 0.8919000 78.87000 1.023000  80.78000 1.461000  -1.915000      1.784000  
1 1 1 14 5  18 o 104.0000 1.161000  104.4000 1.472000  103.7000 1.797000  0.7374000      2.323000  
1 1 1 14 5  19 o 66.87000 0.7908000 66.71000 0.9120000 67.04000 1.292000  -0.3295000     1.582000  
1 1 1 14 5  20 o 34.41000 0.6162000 35.33000 0.8053000 33.48000 0.9330000 1.846000       1.232000  
1 1 1 14 5  21 o 46.49000 0.6095000 45.78000 0.7913000 47.20000 0.9274000 -1.417000      1.219000  
1 1 1 14 5  22 o 58.51000 0.6433000 57.23000 0.8167000 59.79000 0.9942000 -2.566000      1.287000  
1 1 1 14 5  23 o 115.0000 1.139000  114.0000 1.591000  116.0000 1.632000  -2.040000      2.279000  
1 1 1 14 5  24 o 45.51000 0.7601000 43.84000 0.8679000 47.18000 1.248000  -3.348000      1.520000  
1 1 1 14 5  25 o 22.01000 0.7750000 20.78000 1.018000  23.24000 1.169000  -2.460000      1.550000  
1 1 1 14 5  26 o 44.68000 0.5580000 44.62000 0.6699000 44.73000 0.8926000 -0.1085000     1.116000  
1 1 1 14 5  27 o 25.64000 0.6245000 24.67000 0.8005000 26.61000 0.9588000 -1.936000      1.249000  
1 1 1 14 5  28 o 41.14000 0.5100000 41.03000 0.7200000 41.25000 0.7225000 -0.2143000     1.020000  
1 1 1 14 5  29 o 28.87000 0.5863000 28.70000 0.7428000 29.05000 0.9074000 -0.3481000     1.173000  
1 1 1 14 5  30 o 38.84000 0.5040000 39.28000 0.7132000 38.40000 0.7123000 0.8846000      1.008000  
1 1 1 14 5  31 o 24.75000 0.5671000 24.67000 0.8063000 24.82000 0.7977000 -0.1451000     1.134000  
1 1 1 14 5  32 o 20.29000 0.6517000 20.26000 0.9334000 20.32000 0.9098000 -0.6468000E-01 1.303000  
1 1 1 14 5  33 o 32.06000 0.5194000 32.33000 0.7399000 31.79000 0.7291000 0.5401000      1.039000  
1 1 1 14 5  34 o 14.90000 0.8335000 14.96000 1.195000  14.84000 1.163000  0.1163000      1.667000  
1 1 1 14 5  35 o 10.93000 1.310000  11.51000 2.003000  10.36000 1.688000  1.148000       2.620000  
1 1 1 14 5  36 o 27.71000 0.6873000 27.79000 1.141000  27.62000 0.7660000 0.1622000      1.375000  
1 1 1 14 5  37 o 38.29000 0.6945000 38.11000 1.064000  38.47000 0.8927000 -0.3577000     1.389000  
1 1 1 14 5  38 o 35.89000 0.6225000 36.61000 0.9209000 35.18000 0.8377000 1.434000       1.245000  
1 1 1 14 5  39 o 6.329000 1.702000  6.288000 2.472000  6.371000 2.340000  -0.8254000E-01 3.404000  
1 1 1 14 5  40 o 38.41000 0.5422000 38.68000 0.7724000 38.15000 0.7613000 0.5287000      1.084000  
1 1 1 14 5  41 o 22.62000 0.6789000 22.27000 0.9820000 22.97000 0.9377000 -0.6964000     1.358000  
1 1 1 14 5  42 o 21.49000 0.7284000 20.94000 1.058000  22.04000 1.002000  -1.098000      1.457000  
1 1 1 14 5  43 f 41.69000 0.6107000 41.35000 0.7724000 42.03000 0.9462000 -0.6822000     1.221000  
1 1 1 14 5  44 o 14.67000 1.141000  14.68000 1.397000  14.67000 1.806000  0.3818000E-02  2.283000  
1 1 1 14 5  45 o 15.27000 1.008000  16.34000 1.286000  14.20000 1.552000  2.140000       2.016000  
1 1 1 14 5  46 o 13.19000 1.198000  13.28000 1.770000  13.10000 1.615000  0.1794000      2.396000  
1 1 1 14 5  47 f 35.25000 0.6660000 35.78000 0.9058000 34.73000 0.9766000 1.042000       1.332000  
1 1 1 14 5  48 o 27.18000 0.7867000 28.07000 1.113000  26.29000 1.112000  1.781000       1.573000  
1 1 1 14 5  49 o 6.431000 1.695000  6.025000 2.359000  6.837000 2.434000  -0.8113000     3.390000  
1 1 1 14 5  50 f 17.78000 1.121000  18.06000 1.815000  17.51000 1.316000  0.5502000      2.242000  
1 1 1 14 5  51 o 43.97000 0.7240000 44.06000 1.145000  43.87000 0.8871000 0.1949000      1.448000  
1 1 1 14 5  52 o 6.875000 2.124000  7.984000 3.474000  5.766000 2.445000  2.218000       4.248000  
1 1 1 14 5  53 o 22.92000 1.483000  20.68000 2.749000  25.16000 1.116000  -4.472000      2.967000  
1 1 1 14 5  54 o 8.997000 2.067000  7.706000 3.389000  10.29000 2.366000  -2.582000      4.133000  
1 1 1 14 5  55 o 12.68000 2.049000  11.20000 3.633000  14.17000 1.894000  -2.961000      4.097000  
1 1 1 14 5  56 o 11.58000 1.872000  7.680000 3.300000  15.47000 1.769000  -7.794000      3.744000  
1 1 1 14 5  57 o 9.894000 3.611000  9.894000 3.611000  ?        ?         ?              ?         
1 1 1 14 6  0  o 37.28000 0.7670000 37.28000 0.7670000 37.28000 0.7670000 0.000000       0.000000  
1 1 1 14 6  1  o 79.77000 0.7166000 79.91000 1.015000  79.62000 1.012000  0.2886000      1.433000  
1 1 1 14 6  2  o 53.20000 0.6513000 53.58000 0.9241000 52.81000 0.9182000 0.7692000      1.303000  
1 1 1 14 6  3  f 117.2000 1.084000  116.2000 1.405000  118.2000 1.650000  -2.045000      2.167000  
1 1 1 14 6  4  o 135.1000 1.143000  134.8000 1.613000  135.4000 1.619000  -0.6086000     2.286000  
1 1 1 14 6  5  o 143.7000 1.309000  142.9000 1.972000  144.5000 1.722000  -1.673000      2.618000  
1 1 1 14 6  6  o 94.23000 1.351000  ?        ?         94.23000 1.351000  ?              ?         
1 1 1 14 6  7  o 49.67000 0.7475000 52.76000 1.178000  46.58000 0.9207000 6.176000       1.495000  
1 1 1 14 6  8  o 109.8000 1.161000  109.8000 1.898000  109.7000 1.337000  0.2713000E-01  2.321000  
1 1 1 14 6  9  o 108.0000 1.145000  107.1000 1.864000  108.9000 1.331000  -1.723000      2.291000  
1 1 1 14 6  10 o 104.0000 0.9077000 102.6000 1.274000  105.4000 1.293000  -2.817000      1.815000  
1 1 1 14 6  11 o 41.37000 0.8762000 42.16000 1.279000  40.57000 1.198000  1.591000       1.752000  
1 1 1 14 6  12 o 34.18000 0.7355000 33.26000 0.8754000 35.11000 1.182000  -1.851000      1.471000  
1 1 1 14 6  13 o 111.6000 1.512000  112.3000 1.368000  110.9000 2.697000  1.398000       3.024000  
1 1 1 14 6  14 o 124.8000 1.302000  125.3000 1.509000  124.4000 2.121000  0.8341000      2.603000  
1 1 1 14 6  15 o 46.11000 0.9815000 45.18000 1.129000  47.04000 1.605000  -1.860000      1.963000  
1 1 1 14 6  16 o 110.3000 1.026000  110.8000 1.350000  109.9000 1.544000  0.9360000      2.051000  
1 1 1 14 6  17 o 108.1000 1.007000  108.2000 1.321000  107.9000 1.521000  0.3546000      2.014000  
1 1 1 14 6  18 o 162.2000 1.670000  162.3000 1.929000  162.0000 2.727000  0.2887000      3.340000  
1 1 1 14 6  19 o 85.16000 0.9373000 85.54000 1.085000  84.78000 1.529000  0.7609000      1.875000  
1 1 1 14 6  20 o 75.25000 0.7509000 76.07000 0.9928000 74.43000 1.127000  1.640000       1.502000  
1 1 1 14 6  21 o 49.16000 0.6578000 50.02000 0.7073000 48.31000 1.109000  1.711000       1.316000  
1 1 1 14 6  22 o 49.30000 0.5924000 50.04000 0.7182000 48.56000 0.9423000 1.477000       1.185000  
1 1 1 14 6  23 o 43.21000 0.6192000 43.13000 0.7739000 43.29000 0.9667000 -0.1652000     1.238000  
1 1 1 14 6  24 o 135.5000 1.329000  134.2000 1.854000  136.9000 1.903000  -2.724000      2.657000  
1 1 1 14 6  25 o 20.68000 0.8042000 19.75000 1.114000  21.61000 1.160000  -1.855000      1.608000  
1 1 1 14 6  26 o 14.19000 1.019000  14.50000 1.263000  13.88000 1.599000  0.6213000      2.037000  
1 1 1 14 6  27 o 14.97000 1.245000  16.10000 1.005000  13.84000 2.278000  2.262000       2.490000  
1 1 1 14 6  28 o 46.52000 0.5683000 46.41000 0.7311000 46.64000 0.8702000 -0.2276000     1.137000  
1 1 1 14 6  29 o 28.42000 0.5228000 28.30000 0.7477000 28.54000 0.7309000 -0.2432000     1.046000  
1 1 1 14 6  30 o 94.92000 0.8269000 94.93000 1.168000  94.91000 1.171000  0.2074000E-01  1.654000  
1 1 1 14 6  31 f 44.47000 0.5165000 44.26000 0.7302000 44.69000 0.7307000 -0.4263000     1.033000  
1 1 1 14 6  32 o 23.81000 0.5779000 24.80000 0.8089000 22.81000 0.8257000 1.985000       1.156000  
1 1 1 14 6  33 o 26.93000 0.5460000 26.08000 0.7941000 27.78000 0.7497000 -1.701000      1.092000  
1 1 1 14 6  34 o 16.40000 0.8766000 16.01000 1.407000  16.80000 1.046000  -0.7893000     1.753000  
1 1 1 14 6  35 o 47.28000 0.6522000 47.49000 1.070000  47.07000 0.7461000 0.4253000      1.304000  
1 1 1 14 6  36 o 34.26000 0.5204000 33.67000 0.7533000 34.86000 0.7180000 -1.187000      1.041000  
1 1 1 14 6  37 o 18.01000 0.8879000 17.62000 1.355000  18.40000 1.148000  -0.7862000     1.776000  
1 1 1 14 6  38 o 47.08000 0.6297000 46.42000 0.9136000 47.74000 0.8667000 -1.323000      1.259000  
1 1 1 14 6  39 o 16.39000 1.012000  15.90000 1.689000  16.89000 1.114000  -0.9934000     2.023000  
1 1 1 14 6  40 o 15.39000 0.8865000 15.88000 1.253000  14.91000 1.254000  0.9674000      1.773000  
1 1 1 14 6  41 o 31.97000 0.6062000 31.80000 0.8207000 32.14000 0.8924000 -0.3479000     1.212000  
1 1 1 14 6  42 o 47.16000 0.5609000 47.82000 0.7941000 46.50000 0.7923000 1.316000       1.122000  
1 1 1 14 6  43 o 6.801000 1.632000  5.835000 2.309000  7.768000 2.307000  -1.932000      3.264000  
1 1 1 14 6  44 o 15.64000 1.047000  15.45000 1.325000  15.82000 1.622000  -0.3688000     2.094000  
1 1 1 14 6  45 f 9.851000 1.736000  9.502000 2.208000  10.20000 2.680000  -0.6976000     3.472000  
1 1 1 14 6  46 o 30.47000 0.6258000 30.03000 0.8735000 30.91000 0.8963000 -0.8773000     1.252000  
1 1 1 14 6  47 o 19.63000 0.8463000 19.53000 1.264000  19.74000 1.126000  -0.2136000     1.693000  
1 1 1 14 6  48 o 12.71000 1.410000  13.77000 1.755000  11.66000 2.208000  2.109000       2.820000  
1 1 1 14 6  49 o 15.64000 1.318000  15.53000 2.036000  15.75000 1.676000  -0.2258000     2.637000  
1 1 1 14 6  50 o 16.56000 1.189000  17.23000 1.892000  15.89000 1.439000  1.340000       2.377000  
1 1 1 14 6  51 o 12.42000 2.262000  12.86000 4.021000  11.98000 2.076000  0.8763000      4.525000  
1 1 1 14 6  52 o 15.65000 2.136000  13.24000 4.045000  18.06000 1.371000  -4.819000      4.271000  
1 1 1 14 6  53 o 9.024000 2.193000  8.588000 3.608000  9.461000 2.494000  -0.8730000     4.386000  
1 1 1 14 6  54 o 10.94000 2.131000  9.788000 3.680000  12.08000 2.151000  -2.295000      4.262000  
1 1 1 14 6  55 o 6.706000 2.050000  6.895000 3.177000  6.518000 2.592000  0.3772000      4.101000  
1 1 1 14 6  56 o 7.707000 2.246000  9.183000 3.643000  6.231000 2.630000  2.951000       4.493000  
1 1 1 14 7  0  o 90.60000 1.128000  90.60000 1.128000  90.60000 1.128000  0.000000       0.000000  
1 1 1 14 7  1  o 54.51000 0.7427000 53.28000 1.142000  55.73000 0.9496000 -2.450000      1.485000  
1 1 1 14 7  2  o 66.53000 0.6353000 66.80000 0.8991000 66.27000 0.8979000 0.5251000      1.271000  
1 1 1 14 7  3  o 50.35000 0.6082000 50.96000 0.9218000 49.75000 0.7937000 1.211000       1.216000  
1 1 1 14 7  4  o 51.98000 0.6991000 50.50000 1.134000  53.46000 0.8177000 -2.957000      1.398000  
1 1 1 14 7  5  o 106.2000 1.133000  107.1000 1.862000  105.2000 1.290000  1.970000       2.265000  
1 1 1 14 7  6  o 117.8000 1.233000  115.7000 1.994000  119.9000 1.451000  -4.247000      2.466000  
1 1 1 14 7  7  o 79.08000 1.030000  ?        ?         79.08000 1.030000  ?              ?         
1 1 1 14 7  8  o 168.1000 1.738000  170.1000 2.862000  166.1000 1.972000  4.044000       3.476000  
1 1 1 14 7  9  o 108.2000 0.9397000 108.0000 1.328000  108.4000 1.329000  -0.4606000     1.879000  
1 1 1 14 7  10 o 115.2000 0.9906000 116.8000 1.419000  113.6000 1.383000  3.180000       1.981000  
1 1 1 14 7  11 o 152.5000 2.040000  152.1000 1.812000  152.9000 3.655000  -0.8349000     4.079000  
1 1 1 14 7  12 o 99.99000 1.431000  99.99000 1.431000  ?        ?         ?              ?         
1 1 1 14 7  13 o 85.82000 0.9857000 86.99000 1.263000  84.65000 1.513000  2.341000       1.971000  
1 1 1 14 7  14 o 102.3000 0.9599000 102.2000 1.257000  102.3000 1.451000  -0.1153000     1.920000  
1 1 1 14 7  15 o 77.70000 0.7097000 78.00000 1.009000  77.39000 0.9986000 0.6007000      1.419000  
1 1 1 14 7  16 o 102.1000 0.9566000 102.7000 1.260000  101.6000 1.440000  1.111000       1.913000  
1 1 1 14 7  17 o 41.98000 0.6979000 41.18000 0.7986000 42.78000 1.145000  -1.604000      1.396000  
1 1 1 14 7  18 o 127.6000 1.172000  128.5000 1.545000  126.7000 1.763000  1.776000       2.344000  
1 1 1 14 7  19 o 24.76000 1.012000  24.76000 1.012000  ?        ?         ?              ?         
1 1 1 14 7  20 o 129.4000 1.701000  130.9000 1.404000  127.8000 3.099000  3.166000       3.402000  
1 1 1 14 7  21 o 73.26000 0.8062000 74.27000 0.8712000 72.24000 1.357000  2.024000       1.612000  
1 1 1 14 7  22 o 42.72000 0.7008000 41.17000 0.8269000 44.27000 1.132000  -3.094000      1.402000  
1 1 1 14 7  23 o 36.22000 0.7238000 34.86000 0.8884000 37.58000 1.143000  -2.719000      1.448000  
1 1 1 14 7  24 o 89.81000 0.8580000 90.02000 1.118000  89.60000 1.302000  0.4200000      1.716000  
1 1 1 14 7  25 o 7.756000 1.858000  7.925000 2.309000  7.587000 2.913000  0.3380000      3.717000  
1 1 1 14 7  26 o 53.05000 0.6253000 52.65000 0.8593000 53.46000 0.9087000 -0.8156000     1.251000  
1 1 1 14 7  27 o 41.86000 0.5506000 41.66000 0.7105000 42.05000 0.8414000 -0.3829000     1.101000  
1 1 1 14 7  28 o 26.87000 0.5776000 26.37000 0.7149000 27.37000 0.9075000 -0.9945000     1.155000  
1 1 1 14 7  29 o 41.05000 0.5051000 40.81000 0.7199000 41.30000 0.7088000 -0.4917000     1.010000  
1 1 1 14 7  30 o 48.90000 0.5311000 48.84000 0.7540000 48.97000 0.7482000 -0.1308000     1.062000  
1 1 1 14 7  31 o 51.02000 0.5386000 50.38000 0.7606000 51.65000 0.7628000 -1.279000      1.077000  
1 1 1 14 7  32 o 26.69000 0.5489000 26.72000 0.7940000 26.66000 0.7579000 0.6229000E-01  1.098000  
1 1 1 14 7  33 f 32.62000 0.5173000 32.39000 0.7441000 32.84000 0.7189000 -0.4522000     1.035000  
1 1 1 14 7  34 o 50.33000 0.6605000 50.30000 1.082000  50.36000 0.7574000 -0.6033000E-01 1.321000  
1 1 1 14 7  35 o 5.038000 1.466000  5.558000 2.185000  4.518000 1.954000  1.040000       2.931000  
1 1 1 14 7  36 o 26.93000 0.6765000 26.70000 1.026000  27.16000 0.8819000 -0.4648000     1.353000  
1 1 1 14 7  37 o 31.15000 0.6336000 31.23000 0.9540000 31.07000 0.8340000 0.1594000      1.267000  
1 1 1 14 7  38 o 18.16000 0.7474000 18.04000 1.093000  18.28000 1.020000  -0.2382000     1.495000  
1 1 1 14 7  39 o 6.439000 1.561000  5.754000 2.227000  7.124000 2.188000  -1.371000      3.122000  
1 1 1 14 7  40 o 38.95000 0.5901000 39.96000 0.7658000 37.94000 0.8981000 2.024000       1.180000  
1 1 1 14 7  41 o 22.40000 0.8576000 21.01000 1.455000  23.78000 0.9086000 -2.774000      1.715000  
1 1 1 14 7  42 o 44.81000 0.6079000 45.05000 0.7859000 44.56000 0.9277000 0.4819000      1.216000  
1 1 1 14 7  43 o 27.20000 0.6446000 26.53000 0.8852000 27.88000 0.9372000 -1.349000      1.289000  
1 1 1 14 7  44 o 6.900000 1.649000  7.898000 2.373000  5.901000 2.289000  1.997000       3.297000  
1 1 1 14 7  45 o 20.79000 0.8682000 21.55000 1.047000  20.04000 1.385000  1.508000       1.736000  
1 1 1 14 7  46 o 8.886000 1.641000  8.514000 2.339000  9.257000 2.304000  -0.7430000     3.283000  
1 1 1 14 7  47 o 24.34000 0.7139000 24.87000 0.9821000 23.80000 1.036000  1.073000       1.428000  
1 1 1 14 7  48 o 7.042000 1.887000  6.564000 2.883000  7.519000 2.436000  -0.9552000     3.774000  
1 1 1 14 7  49 o 6.873000 1.935000  7.316000 2.873000  6.431000 2.593000  0.8844000      3.870000  
1 1 1 14 7  50 o 8.056000 2.113000  7.327000 3.349000  8.785000 2.578000  -1.458000      4.226000  
1 1 1 14 7  51 o 15.49000 2.111000  12.03000 4.022000  18.96000 1.284000  -6.933000      4.222000  
1 1 1 14 7  52 o 14.90000 2.117000  10.90000 4.021000  18.90000 1.328000  -7.998000      4.235000  
1 1 1 14 7  53 o 10.94000 2.307000  11.62000 3.916000  10.26000 2.441000  1.364000       4.615000  
1 1 1 14 7  54 o 17.68000 1.898000  16.72000 3.507000  18.64000 1.454000  -1.925000      3.796000  
1 1 1 14 7  55 o 14.97000 2.252000  12.79000 3.908000  17.14000 2.237000  -4.350000      4.503000  
1 1 1 14 7  56 o 7.431000 2.231000  6.842000 3.174000  8.019000 3.136000  -1.177000      4.462000  
1 1 1 14 7  57 o 16.53000 2.824000  ?        ?         16.53000 2.824000  ?              ?         
1 1 1 14 8  0  o 68.55000 0.9387000 68.55000 0.9387000 68.55000 0.9387000 0.000000       0.000000  
1 1 1 14 8  1  o 142.0000 1.202000  142.0000 1.698000  141.9000 1.701000  0.6178000E-01  2.404000  
1 1 1 14 8  2  o 139.3000 1.453000  141.8000 2.398000  136.8000 1.640000  5.009000       2.905000  
1 1 1 14 8  3  o 84.32000 0.9808000 87.51000 1.283000  81.14000 1.484000  6.367000       1.962000  
1 1 1 14 8  4  o 98.42000 1.060000  98.59000 1.735000  98.25000 1.219000  0.3444000      2.121000  
1 1 1 14 8  5  o 89.22000 1.125000  ?        ?         89.22000 1.125000  ?              ?         
1 1 1 14 8  6  o 145.1000 1.512000  147.2000 2.494000  143.0000 1.710000  4.152000       3.024000  
1 1 1 14 8  7  o 136.6000 1.251000  134.3000 1.871000  138.9000 1.662000  -4.536000      2.503000  
1 1 1 14 8  8  o 59.92000 0.8809000 56.36000 1.227000  63.49000 1.264000  -7.134000      1.762000  
1 1 1 14 8  9  o 53.21000 0.5864000 54.16000 0.8381000 52.25000 0.8205000 1.903000       1.173000  
1 1 1 14 8  10 o 56.84000 0.7623000 57.13000 0.9598000 56.55000 1.184000  0.5832000      1.525000  
1 1 1 14 8  11 o 91.98000 1.048000  91.05000 1.312000  92.92000 1.634000  -1.874000      2.096000  
1 1 1 14 8  12 o 14.83000 1.961000  14.83000 1.961000  ?        ?         ?              ?         
1 1 1 14 8  13 o 15.27000 1.123000  14.55000 1.556000  15.99000 1.620000  -1.442000      2.246000  
1 1 1 14 8  14 o 42.41000 0.5497000 42.19000 0.7795000 42.63000 0.7754000 -0.4332000     1.099000  
1 1 1 14 8  15 o 57.77000 0.5910000 57.73000 0.8383000 57.82000 0.8334000 -0.8177000E-01 1.182000  
1 1 1 14 8  16 o 42.52000 0.6046000 42.01000 0.7871000 43.04000 0.9179000 -1.027000      1.209000  
1 1 1 14 8  17 o 36.26000 0.6188000 36.03000 0.8021000 36.49000 0.9425000 -0.4602000     1.238000  
1 1 1 14 8  18 o 18.62000 0.9493000 17.93000 1.208000  19.31000 1.465000  -1.381000      1.899000  
1 1 1 14 8  19 o 72.41000 0.8364000 72.82000 0.9577000 72.00000 1.372000  0.8209000      1.673000  
1 1 1 14 8  20 o 41.97000 0.9191000 41.70000 0.7951000 42.23000 1.657000  -0.5227000     1.838000  
1 1 1 14 8  21 o 41.58000 0.9623000 40.18000 0.8067000 42.98000 1.747000  -2.808000      1.925000  
1 1 1 14 8  22 o 132.4000 1.331000  134.2000 1.441000  130.5000 2.239000  3.653000       2.663000  
1 1 1 14 8  23 o 34.74000 0.9544000 36.23000 0.6998000 33.26000 1.776000  2.969000       1.909000  
1 1 1 14 8  24 o 63.69000 0.6638000 63.20000 0.8535000 64.17000 1.017000  -0.9660000     1.328000  
1 1 1 14 8  25 o 63.72000 0.6558000 65.54000 0.8688000 61.89000 0.9825000 3.649000       1.312000  
1 1 1 14 8  26 o 76.16000 0.7931000 74.40000 1.089000  77.92000 1.153000  -3.524000      1.586000  
1 1 1 14 8  27 o 63.62000 0.6950000 64.59000 0.9784000 62.66000 0.9874000 1.929000       1.390000  
1 1 1 14 8  28 o 61.82000 0.6471000 60.75000 0.8308000 62.90000 0.9922000 -2.146000      1.294000  
1 1 1 14 8  29 o 87.19000 0.8341000 87.28000 1.089000  87.11000 1.264000  0.1726000      1.668000  
1 1 1 14 8  30 o 60.93000 0.5915000 59.73000 0.8323000 62.12000 0.8406000 -2.386000      1.183000  
1 1 1 14 8  31 o 39.43000 0.5050000 38.80000 0.7221000 40.06000 0.7063000 -1.257000      1.010000  
1 1 1 14 8  32 o 45.20000 0.5738000 45.72000 0.8910000 44.69000 0.7233000 1.028000       1.148000  
1 1 1 14 8  33 o 40.10000 0.6293000 40.32000 1.039000  39.87000 0.7105000 0.4490000      1.259000  
1 1 1 14 8  34 o 30.03000 0.5673000 29.87000 0.8600000 30.20000 0.7400000 -0.3359000     1.135000  
1 1 1 14 8  35 o 4.482000 1.444000  5.240000 2.281000  3.724000 1.772000  1.516000       2.888000  
1 1 1 14 8  36 o 22.29000 0.7418000 22.00000 1.145000  22.58000 0.9436000 -0.5800000     1.484000  
1 1 1 14 8  37 o 23.83000 0.5989000 24.31000 0.8619000 23.36000 0.8318000 0.9535000      1.198000  
1 1 1 14 8  38 o 15.00000 0.8635000 15.23000 1.239000  14.77000 1.203000  0.4648000      1.727000  
1 1 1 14 8  39 o 25.04000 0.6007000 25.25000 0.8690000 24.84000 0.8296000 0.4077000      1.201000  
1 1 1 14 8  40 o 27.88000 0.5825000 27.66000 0.8464000 28.09000 0.8005000 -0.4252000     1.165000  
1 1 1 14 8  41 o 12.97000 1.095000  13.11000 1.569000  12.83000 1.529000  0.2741000      2.191000  
1 1 1 14 8  42 o 29.70000 0.5839000 30.76000 0.8295000 28.63000 0.8220000 2.129000       1.168000  
1 1 1 14 8  43 o 22.31000 0.8494000 21.85000 1.420000  22.76000 0.9330000 -0.9070000     1.699000  
1 1 1 14 8  44 o 18.92000 0.8019000 17.92000 1.218000  19.92000 1.044000  -2.009000      1.604000  
1 1 1 14 8  45 o 8.259000 1.725000  7.422000 2.432000  9.095000 2.446000  -1.673000      3.449000  
1 1 1 14 8  46 o 6.082000 1.730000  6.057000 2.348000  6.107000 2.542000  -0.4985000E-01 3.461000  
1 1 1 14 8  47 o 12.27000 1.627000  11.27000 2.812000  13.28000 1.636000  -2.009000      3.254000  
1 1 1 14 8  48 o 11.88000 1.697000  10.91000 2.901000  12.84000 1.761000  -1.932000      3.394000  
1 1 1 14 8  49 o 15.97000 1.630000  ?        ?         15.97000 1.630000  ?              ?         
1 1 1 14 8  50 o 19.60000 1.713000  20.00000 2.981000  19.20000 1.690000  0.7981000      3.426000  
1 1 1 14 8  51 o 9.148000 2.316000  11.71000 3.873000  6.587000 2.540000  5.123000       4.631000  
1 1 1 14 8  52 o 10.87000 2.016000  8.230000 3.591000  13.50000 1.836000  -5.275000      4.033000  
1 1 1 14 8  53 o 5.914000 1.942000  6.609000 3.119000  5.219000 2.313000  1.390000       3.883000  
1 1 1 14 8  54 o 10.53000 2.495000  10.33000 3.918000  10.73000 3.092000  -0.3985000     4.991000  
1 1 1 14 8  55 o 4.948000 2.398000  ?        ?         4.948000 2.398000  ?              ?         
1 1 1 14 8  56 o 25.22000 1.988000  ?        ?         25.22000 1.988000  ?              ?         
1 1 1 14 8  57 o 9.350000 3.567000  ?        ?         9.350000 3.567000  ?              ?         
1 1 1 14 9  0  o 108.5000 1.538000  108.5000 1.538000  108.5000 1.538000  0.000000       0.000000  
1 1 1 14 9  1  o 129.9000 1.194000  128.8000 1.795000  131.0000 1.576000  -2.159000      2.388000  
1 1 1 14 9  2  o 58.82000 0.8917000 56.90000 1.260000  60.74000 1.262000  -3.834000      1.783000  
1 1 1 14 9  3  o 100.9000 1.083000  100.9000 1.771000  100.9000 1.245000  -0.9003000E-03 2.165000  
1 1 1 14 9  4  o 72.77000 0.9692000 ?        ?         72.77000 0.9692000 ?              ?         
1 1 1 14 9  5  o 120.8000 1.278000  122.8000 2.111000  118.8000 1.439000  4.061000       2.555000  
1 1 1 14 9  6  o 137.4000 1.509000  139.6000 2.369000  135.2000 1.870000  4.374000       3.018000  
1 1 1 14 9  7  o 124.9000 1.065000  125.9000 1.517000  123.9000 1.495000  1.985000       2.130000  
1 1 1 14 9  8  o 87.76000 0.8452000 88.92000 1.286000  86.60000 1.097000  2.322000       1.690000  
1 1 1 14 9  9  o 89.43000 1.021000  91.52000 1.324000  87.34000 1.554000  4.181000       2.042000  
1 1 1 14 9  10 o 133.1000 1.384000  132.6000 1.589000  133.7000 2.266000  -1.121000      2.768000  
1 1 1 14 9  11 o 60.54000 1.013000  60.54000 1.013000  ?        ?         ?              ?         
1 1 1 14 9  12 o 36.63000 0.6178000 37.51000 0.8094000 35.76000 0.9337000 1.751000       1.236000  
1 1 1 14 9  13 o 87.11000 0.7728000 86.86000 1.093000  87.36000 1.093000  -0.4985000     1.546000  
1 1 1 14 9  14 o 56.09000 0.5847000 55.74000 0.8294000 56.44000 0.8244000 -0.7050000     1.169000  
1 1 1 14 9  15 o 71.42000 0.6664000 71.09000 0.9398000 71.75000 0.9450000 -0.6565000     1.333000  
1 1 1 14 9  16 o 91.25000 0.8046000 91.38000 1.139000  91.12000 1.137000  0.2557000      1.609000  
1 1 1 14 9  17 o 77.63000 0.7715000 77.78000 1.006000  77.49000 1.170000  0.2900000      1.543000  
1 1 1 14 9  18 o 85.21000 0.9428000 84.02000 1.063000  86.40000 1.558000  -2.372000      1.886000  
1 1 1 14 9  19 o 20.54000 1.026000  21.42000 1.012000  19.66000 1.786000  1.765000       2.053000  
1 1 1 14 9  20 o 40.91000 0.7053000 40.09000 0.7220000 41.72000 1.212000  -1.637000      1.411000  
1 1 1 14 9  21 o 52.22000 0.9441000 51.04000 0.7281000 53.40000 1.742000  -2.359000      1.888000  
1 1 1 14 9  22 o 54.32000 0.6751000 53.85000 0.7247000 54.78000 1.139000  -0.9333000     1.350000  
1 1 1 14 9  23 o 14.15000 1.085000  13.91000 1.263000  14.39000 1.764000  -0.4856000     2.169000  
1 1 1 14 9  24 f 14.22000 1.026000  13.63000 1.222000  14.80000 1.649000  -1.171000      2.052000  
1 1 1 14 9  25 o 46.50000 0.5573000 46.59000 0.7136000 46.41000 0.8562000 0.1817000      1.115000  
1 1 1 14 9  26 o 71.17000 0.7076000 69.77000 0.9037000 72.57000 1.089000  -2.804000      1.415000  
1 1 1 14 9  27 o 55.05000 0.6346000 55.30000 0.8850000 54.79000 0.9097000 0.5105000      1.269000  
1 1 1 14 9  28 o 72.88000 0.7249000 72.25000 0.9407000 73.51000 1.103000  -1.254000      1.450000  
1 1 1 14 9  29 o 74.05000 0.7315000 75.18000 0.9678000 72.92000 1.097000  2.253000       1.463000  
1 1 1 14 9  30 o 19.06000 0.7487000 18.35000 1.027000  19.77000 1.090000  -1.420000      1.497000  
1 1 1 14 9  31 o 23.34000 0.5822000 23.61000 0.8497000 23.07000 0.7961000 0.5342000      1.164000  
1 1 1 14 9  32 o 14.07000 1.082000  14.74000 1.787000  13.40000 1.221000  1.336000       2.164000  
1 1 1 14 9  33 o 10.91000 1.187000  11.34000 1.769000  10.47000 1.582000  0.8691000      2.374000  
1 1 1 14 9  34 o 39.50000 0.6116000 38.98000 0.9166000 40.03000 0.8099000 -1.046000      1.223000  
1 1 1 14 9  35 o 37.40000 0.6124000 37.50000 0.9148000 37.30000 0.8144000 0.1985000      1.225000  
1 1 1 14 9  36 o 31.38000 0.5394000 30.79000 0.7925000 31.98000 0.7318000 -1.188000      1.079000  
1 1 1 14 9  37 o 10.49000 1.244000  9.659000 1.970000  11.31000 1.520000  -1.653000      2.488000  
1 1 1 14 9  38 o 25.75000 0.5877000 24.85000 0.8721000 26.65000 0.7880000 -1.804000      1.175000  
1 1 1 14 9  39 o 37.25000 0.5198000 37.24000 0.7514000 37.27000 0.7184000 -0.2957000E-01 1.040000  
1 1 1 14 9  40 f 23.70000 0.6362000 23.44000 0.9386000 23.95000 0.8591000 -0.5034000     1.272000  
1 1 1 14 9  41 o 26.05000 0.6200000 26.07000 0.9039000 26.03000 0.8489000 0.3966000E-01  1.240000  
1 1 1 14 9  42 o 4.487000 1.425000  4.569000 2.046000  4.406000 1.984000  0.1633000      2.850000  
1 1 1 14 9  43 o 8.550000 1.537000  9.996000 2.070000  7.104000 2.272000  2.892000       3.074000  
1 1 1 14 9  44 o 22.41000 0.6987000 22.53000 1.022000  22.29000 0.9525000 0.2370000      1.397000  
1 1 1 14 9  45 o 15.33000 1.201000  15.58000 1.998000  15.08000 1.334000  0.4993000      2.402000  
1 1 1 14 9  46 o 20.23000 0.9977000 20.17000 1.455000  20.28000 1.365000  -0.1057000     1.995000  
1 1 1 14 9  47 o 23.94000 1.064000  23.68000 1.485000  24.19000 1.524000  -0.5116000     2.128000  
1 1 1 14 9  48 o 17.04000 2.146000  16.10000 4.016000  17.98000 1.518000  -1.877000      4.293000  
1 1 1 14 9  49 o 11.51000 2.368000  ?        ?         11.51000 2.368000  ?              ?         
1 1 1 14 9  50 o 11.12000 2.795000  ?        ?         11.12000 2.795000  ?              ?         
1 1 1 14 9  51 o 14.60000 2.307000  16.07000 3.932000  13.14000 2.414000  2.928000       4.614000  
1 1 1 14 9  52 o 15.16000 2.215000  16.07000 3.723000  14.26000 2.400000  1.808000       4.429000  
1 1 1 14 9  53 o 21.02000 2.015000  16.97000 3.710000  25.07000 1.574000  -8.104000      4.030000  
1 1 1 14 9  54 o 6.685000 2.953000  ?        ?         6.685000 2.953000  ?              ?         
1 1 1 14 9  55 o 17.16000 2.516000  ?        ?         17.16000 2.516000  ?              ?         
1 1 1 14 9  56 o 11.71000 3.506000  ?        ?         11.71000 3.506000  ?              ?         
1 1 1 14 10 0  o 177.6000 2.430000  177.6000 2.430000  177.6000 2.430000  0.000000       0.000000  
1 1 1 14 10 1  o 217.6000 2.353000  219.7000 3.677000  215.6000 2.939000  4.117000       4.707000  
1 1 1 14 10 2  o 177.4000 2.434000  ?        ?         177.4000 2.434000  ?              ?         
1 1 1 14 10 3  o 86.93000 1.556000  ?        ?         86.93000 1.556000  ?              ?         
1 1 1 14 10 4  o 36.70000 0.8259000 ?        ?         36.70000 0.8259000 ?              ?         
1 1 1 14 10 5  o 81.40000 0.9055000 81.81000 1.483000  80.98000 1.039000  0.8264000      1.811000  
1 1 1 14 10 6  f 55.87000 0.7604000 56.72000 1.175000  55.02000 0.9658000 1.702000       1.521000  
1 1 1 14 10 7  o 124.6000 1.144000  126.2000 1.518000  123.0000 1.713000  3.203000       2.289000  
1 1 1 14 10 8  o 52.07000 1.155000  52.07000 1.155000  ?        ?         ?              ?         
1 1 1 14 10 9  o 23.04000 0.9774000 24.86000 1.122000  21.21000 1.600000  3.652000       1.955000  
1 1 1 14 10 10 o 76.01000 0.8586000 75.43000 0.9859000 76.59000 1.406000  -1.156000      1.717000  
1 1 1 14 10 11 o 133.8000 1.225000  132.5000 1.588000  135.1000 1.867000  -2.596000      2.451000  
1 1 1 14 10 12 o 11.25000 1.663000  6.829000 2.831000  15.67000 1.747000  -8.839000      3.326000  
1 1 1 14 10 13 o 17.35000 0.9192000 17.05000 1.311000  17.66000 1.289000  -0.6155000     1.838000  
1 1 1 14 10 14 o 59.25000 0.5965000 58.97000 0.8435000 59.53000 0.8435000 -0.5632000     1.193000  
1 1 1 14 10 15 o 73.77000 0.6819000 73.62000 0.9640000 73.92000 0.9648000 -0.3036000     1.364000  
1 1 1 14 10 16 o 29.96000 0.6960000 31.07000 0.9830000 28.85000 0.9856000 2.215000       1.392000  
1 1 1 14 10 17 o 66.51000 0.7589000 66.68000 0.8033000 66.34000 1.288000  0.3441000      1.518000  
1 1 1 14 10 18 o 41.05000 0.6633000 40.61000 0.6911000 41.49000 1.132000  -0.8768000     1.327000  
1 1 1 14 10 19 o 62.25000 0.7498000 62.08000 0.7917000 62.42000 1.274000  -0.3437000     1.500000  
1 1 1 14 10 20 o 22.80000 0.9526000 22.79000 0.9240000 22.81000 1.666000  -0.2110000E-01 1.905000  
1 1 1 14 10 21 o 56.86000 0.7104000 56.15000 0.7321000 57.56000 1.218000  -1.410000      1.421000  
1 1 1 14 10 22 o 60.28000 0.9452000 59.60000 0.7515000 60.97000 1.735000  -1.371000      1.890000  
1 1 1 14 10 23 f 18.37000 0.8201000 18.11000 0.9407000 18.62000 1.344000  -0.5060000     1.640000  
1 1 1 14 10 24 o 47.93000 0.6089000 47.98000 0.6611000 47.89000 1.023000  0.9225000E-01  1.218000  
1 1 1 14 10 25 o 13.41000 1.036000  12.88000 1.277000  13.94000 1.632000  -1.064000      2.072000  
1 1 1 14 10 26 o 58.45000 0.6170000 59.06000 0.8005000 57.83000 0.9392000 1.237000       1.234000  
1 1 1 14 10 27 o 66.38000 0.7134000 66.51000 0.9957000 66.25000 1.022000  0.2605000      1.427000  
1 1 1 14 10 28 o 50.60000 0.6109000 49.39000 0.8357000 51.81000 0.8912000 -2.420000      1.222000  
1 1 1 14 10 29 o 37.50000 0.5480000 36.99000 0.7213000 38.02000 0.8251000 -1.028000      1.096000  
1 1 1 14 10 30 o 22.88000 0.6480000 23.60000 0.8379000 22.17000 0.9887000 1.429000       1.296000  
1 1 1 14 10 31 o 26.99000 0.7219000 26.86000 1.142000  27.12000 0.8830000 -0.2636000     1.444000  
1 1 1 14 10 32 o 68.86000 0.6439000 68.15000 0.9143000 69.57000 0.9069000 -1.419000      1.288000  
1 1 1 14 10 33 o 18.43000 0.8759000 17.42000 1.422000  19.43000 1.023000  -2.012000      1.752000  
1 1 1 14 10 34 o 43.91000 0.6158000 43.68000 0.9086000 44.14000 0.8314000 -0.4610000     1.232000  
1 1 1 14 10 35 o 3.653000 1.230000  3.717000 1.772000  3.589000 1.705000  0.1275000      2.459000  
1 1 1 14 10 36 o 28.24000 0.5551000 27.32000 0.8215000 29.16000 0.7468000 -1.848000      1.110000  
1 1 1 14 10 37 o 56.91000 0.5809000 56.94000 0.8327000 56.89000 0.8102000 0.5039000E-01  1.162000  
1 1 1 14 10 38 o 41.94000 0.5267000 42.03000 0.7595000 41.85000 0.7299000 0.1802000      1.053000  
1 1 1 14 10 39 o 8.305000 1.475000  6.492000 2.320000  10.12000 1.823000  -3.625000      2.951000  
1 1 1 14 10 40 o 18.72000 0.7660000 18.33000 1.129000  19.12000 1.036000  -0.7964000     1.532000  
1 1 1 14 10 41 o 7.819000 1.600000  7.899000 2.291000  7.740000 2.234000  0.1585000      3.200000  
1 1 1 14 10 42 o 10.17000 1.391000  10.07000 2.065000  10.26000 1.863000  -0.1904000     2.782000  
1 1 1 14 10 43 o 25.99000 0.6166000 26.14000 0.9053000 25.84000 0.8373000 0.3055000      1.233000  
1 1 1 14 10 44 o 26.35000 0.6335000 25.90000 0.9349000 26.80000 0.8551000 -0.8919000     1.267000  
1 1 1 14 10 45 o 39.99000 0.6305000 39.68000 0.9901000 40.29000 0.7809000 -0.6098000     1.261000  
1 1 1 14 10 46 o 27.57000 0.7963000 27.66000 1.341000  27.47000 0.8590000 0.1983000      1.593000  
1 1 1 14 10 47 o 29.72000 1.405000  27.31000 2.501000  32.14000 1.282000  -4.828000      2.811000  
1 1 1 14 10 48 o 10.40000 2.556000  10.39000 4.116000  10.42000 3.032000  -0.3162000E-01 5.112000  
1 1 1 14 10 49 o 14.49000 2.124000  9.951000 3.989000  19.02000 1.461000  -9.073000      4.248000  
1 1 1 14 10 50 o 27.27000 1.125000  ?        ?         27.27000 1.125000  ?              ?         
1 1 1 14 10 51 o 7.351000 2.983000  ?        ?         7.351000 2.983000  ?              ?         
1 1 1 14 10 52 o 24.78000 1.642000  ?        ?         24.78000 1.642000  ?              ?         
1 1 1 14 10 53 o 7.346000 3.037000  ?        ?         7.346000 3.037000  ?              ?         
1 1 1 14 10 54 o 8.506000 3.272000  ?        ?         8.506000 3.272000  ?              ?         
1 1 1 14 10 55 f 13.49000 3.131000  ?        ?         13.49000 3.131000  ?              ?         
1 1 1 14 10 56 o 6.014000 2.833000  ?        ?         6.014000 2.833000  ?              ?         
1 1 1 14 11 0  o 122.4000 2.090000  122.4000 2.090000  122.4000 2.090000  0.000000       0.000000  
1 1 1 14 11 2  o 41.52000 0.9327000 ?        ?         41.52000 0.9327000 ?              ?         
1 1 1 14 11 3  o 71.40000 0.8767000 71.44000 1.372000  71.36000 1.092000  0.7793000E-01  1.753000  
1 1 1 14 11 4  f 60.80000 0.7503000 60.03000 1.224000  61.58000 0.8678000 -1.548000      1.501000  
1 1 1 14 11 5  o 40.04000 0.5709000 40.13000 0.8057000 39.94000 0.8091000 0.1843000      1.142000  
1 1 1 14 11 6  o 44.02000 0.7393000 44.83000 0.9282000 43.21000 1.151000  1.621000       1.479000  
1 1 1 14 11 7  o 151.4000 1.649000  150.9000 2.076000  151.9000 2.563000  -0.9936000     3.299000  
1 1 1 14 11 8  o 195.4000 2.002000  196.1000 2.318000  194.8000 3.264000  1.225000       4.003000  
1 1 1 14 11 9  o 43.71000 1.133000  43.71000 1.133000  ?        ?         ?              ?         
1 1 1 14 11 10 o 29.85000 0.6332000 30.46000 0.8714000 29.24000 0.9190000 1.219000       1.266000  
1 1 1 14 11 11 o 43.22000 0.5587000 43.32000 0.7879000 43.11000 0.7922000 0.2040000      1.117000  
1 1 1 14 11 12 o 97.77000 0.8535000 98.02000 1.211000  97.53000 1.203000  0.4916000      1.707000  
1 1 1 14 11 13 o 150.5000 1.370000  150.0000 2.067000  151.0000 1.798000  -0.9784000     2.739000  
1 1 1 14 11 14 o 92.72000 0.8851000 93.01000 1.345000  92.43000 1.151000  0.5847000      1.770000  
1 1 1 14 11 15 o 28.64000 0.8539000 28.05000 1.132000  29.22000 1.279000  -1.174000      1.708000  
1 1 1 14 11 16 f 113.3000 1.152000  114.1000 1.239000  112.5000 1.942000  1.580000       2.304000  
1 1 1 14 11 17 o 56.22000 0.7389000 57.08000 0.8610000 55.36000 1.201000  1.720000       1.478000  
1 1 1 14 11 18 o 65.71000 0.7701000 65.14000 0.8048000 66.28000 1.313000  -1.139000      1.540000  
1 1 1 14 11 19 o 55.38000 0.7086000 53.82000 0.7297000 56.94000 1.215000  -3.116000      1.417000  
1 1 1 14 11 20 f 59.22000 0.7107000 59.14000 0.7504000 59.30000 1.207000  -0.1602000     1.421000  
1 1 1 14 11 21 f 4.638000 1.510000  4.027000 1.833000  5.249000 2.401000  -1.222000      3.021000  
1 1 1 14 11 22 o 16.06000 1.001000  14.79000 1.087000  17.33000 1.681000  -2.541000      2.002000  
1 1 1 14 11 23 o 49.33000 0.8194000 49.55000 0.6727000 49.11000 1.494000  0.4451000      1.639000  
1 1 1 14 11 24 o 41.28000 0.5816000 42.11000 0.6465000 40.44000 0.9670000 1.677000       1.163000  
1 1 1 14 11 25 o 25.05000 0.6462000 25.22000 0.7182000 24.87000 1.074000  0.3538000      1.292000  
1 1 1 14 11 26 o 53.10000 0.6564000 53.08000 0.7522000 53.13000 1.076000  -0.5099000E-01 1.313000  
1 1 1 14 11 27 o 35.01000 0.5390000 35.03000 0.6879000 35.00000 0.8300000 0.3050000E-01  1.078000  
1 1 1 14 11 28 o 48.39000 0.5993000 47.83000 0.8267000 48.95000 0.8679000 -1.113000      1.199000  
1 1 1 14 11 29 o 59.31000 0.6642000 58.02000 0.9173000 60.60000 0.9609000 -2.576000      1.328000  
1 1 1 14 11 30 o 44.88000 0.8470000 ?        ?         44.88000 0.8470000 ?              ?         
1 1 1 14 11 31 o 5.318000 1.527000  5.385000 2.172000  5.251000 2.147000  0.1344000      3.054000  
1 1 1 14 11 32 f 38.11000 0.6721000 38.12000 0.9051000 38.09000 0.9939000 0.2524000E-01  1.344000  
1 1 1 14 11 33 o 26.60000 0.6722000 25.81000 1.058000  27.40000 0.8293000 -1.595000      1.344000  
1 1 1 14 11 34 o 17.23000 0.7670000 16.75000 1.164000  17.70000 0.9989000 -0.9487000     1.534000  
1 1 1 14 11 35 o 43.73000 0.5238000 42.87000 0.7515000 44.59000 0.7298000 -1.720000      1.048000  
1 1 1 14 11 36 o 34.85000 0.5779000 36.04000 0.7657000 33.66000 0.8657000 2.383000       1.156000  
1 1 1 14 11 37 o 18.44000 0.7494000 17.41000 1.154000  19.48000 0.9566000 -2.070000      1.499000  
1 1 1 14 11 38 o 8.740000 1.494000  9.873000 2.020000  7.607000 2.202000  2.267000       2.988000  
1 1 1 14 11 39 o 9.376000 1.448000  8.063000 2.320000  10.69000 1.733000  -2.627000      2.896000  
1 1 1 14 11 40 o 13.96000 1.009000  12.40000 1.621000  15.51000 1.201000  -3.118000      2.017000  
1 1 1 14 11 41 o 24.23000 0.6430000 23.90000 0.9534000 24.56000 0.8629000 -0.6597000     1.286000  
1 1 1 14 11 42 o 14.96000 0.9551000 14.69000 1.467000  15.23000 1.224000  -0.5439000     1.910000  
1 1 1 14 11 43 o 33.48000 0.5663000 32.91000 0.8326000 34.06000 0.7678000 -1.148000      1.133000  
1 1 1 14 11 44 o 6.325000 1.730000  6.454000 2.601000  6.195000 2.283000  0.2585000      3.461000  
1 1 1 14 11 45 o 12.60000 1.507000  11.78000 2.630000  13.41000 1.471000  -1.628000      3.013000  
1 1 1 14 11 46 o 17.66000 1.137000  16.57000 1.973000  18.76000 1.130000  -2.185000      2.274000  
1 1 1 14 11 47 o 7.689000 2.195000  7.936000 3.563000  7.443000 2.566000  0.4932000      4.391000  
1 1 1 14 11 48 o 7.156000 2.220000  6.926000 3.263000  7.386000 3.011000  -0.4601000     4.440000  
1 1 1 14 11 49 o 10.93000 4.060000  10.93000 4.060000  ?        ?         ?              ?         
1 1 1 14 11 50 o 23.41000 1.798000  20.38000 3.212000  26.44000 1.619000  -6.057000      3.597000  
1 1 1 14 11 51 o 8.458000 3.218000  ?        ?         8.458000 3.218000  ?              ?         
1 1 1 14 11 52 o 25.86000 1.731000  ?        ?         25.86000 1.731000  ?              ?         
1 1 1 14 11 53 o 11.53000 3.239000  ?        ?         11.53000 3.239000  ?              ?         
1 1 1 14 11 54 o 24.94000 1.898000  ?        ?         24.94000 1.898000  ?              ?         
1 1 1 14 12 0  o 60.89000 1.755000  60.89000 1.755000  60.89000 1.755000  0.000000       0.000000  
1 1 1 14 12 1  o 45.08000 0.8317000 45.30000 1.175000  44.86000 1.177000  0.4407000      1.663000  
1 1 1 14 12 2  o 58.59000 0.7834000 57.10000 1.212000  60.07000 0.9933000 -2.970000      1.567000  
1 1 1 14 12 3  o 77.64000 0.8233000 78.17000 1.176000  77.12000 1.152000  1.044000       1.647000  
1 1 1 14 12 4  o 77.91000 0.8237000 77.00000 1.153000  78.82000 1.176000  -1.817000      1.647000  
1 1 1 14 12 5  f 112.5000 1.185000  112.5000 1.369000  112.5000 1.934000  -0.8462000E-01 2.370000  
1 1 1 14 12 6  o 44.57000 1.181000  44.57000 1.181000  ?        ?         ?              ?         
1 1 1 14 12 7  o 94.52000 1.013000  95.28000 1.183000  93.75000 1.646000  1.522000       2.027000  
1 1 1 14 12 8  o 56.27000 1.154000  56.27000 1.154000  ?        ?         ?              ?         
1 1 1 14 12 9  o 129.0000 1.096000  130.5000 1.567000  127.5000 1.534000  3.003000       2.193000  
1 1 1 14 12 10 o 78.65000 0.8326000 78.18000 1.179000  79.13000 1.176000  -0.9481000     1.665000  
1 1 1 14 12 11 o 47.24000 0.6098000 47.68000 0.9279000 46.80000 0.7916000 0.8832000      1.220000  
1 1 1 14 12 12 f 25.63000 0.6829000 26.06000 0.9660000 25.19000 0.9656000 0.8702000      1.366000  
1 1 1 14 12 13 o 50.26000 0.6214000 49.82000 0.8163000 50.71000 0.9370000 -0.8886000     1.243000  
1 1 1 14 12 14 o 86.85000 0.8409000 87.66000 1.116000  86.05000 1.258000  1.606000       1.682000  
1 1 1 14 12 15 o 120.5000 1.063000  121.5000 1.315000  119.5000 1.671000  2.029000       2.126000  
1 1 1 14 12 16 o 27.47000 0.7062000 28.57000 0.8246000 26.36000 1.147000  2.214000       1.412000  
1 1 1 14 12 17 o 29.58000 0.6821000 30.81000 0.8235000 28.34000 1.088000  2.470000       1.364000  
1 1 1 14 12 18 o 22.31000 0.8812000 23.27000 0.8462000 21.35000 1.546000  1.915000       1.762000  
1 1 1 14 12 19 o 51.69000 0.6657000 51.73000 0.6996000 51.65000 1.133000  0.7800000E-01  1.331000  
1 1 1 14 12 20 o 42.68000 0.6325000 41.84000 0.6534000 43.52000 1.083000  -1.678000      1.265000  
1 1 1 14 12 21 o 21.94000 0.8134000 21.79000 0.9011000 22.08000 1.354000  -0.2911000     1.627000  
1 1 1 14 12 22 o 63.07000 0.7201000 62.87000 0.7568000 63.27000 1.225000  -0.4036000     1.440000  
1 1 1 14 12 23 o 57.42000 0.6852000 57.82000 0.7207000 57.02000 1.166000  0.7963000      1.370000  
1 1 1 14 12 24 o 37.22000 0.5807000 37.51000 0.6367000 36.92000 0.9714000 0.5923000      1.161000  
1 1 1 14 12 25 o 36.69000 0.5817000 36.39000 0.6443000 36.99000 0.9687000 -0.6007000     1.163000  
1 1 1 14 12 26 f 76.44000 0.8122000 76.87000 0.8777000 76.02000 1.367000  0.8533000      1.624000  
1 1 1 14 12 27 o 48.37000 0.6253000 49.86000 0.7364000 46.87000 1.011000  2.991000       1.251000  
1 1 1 14 12 28 o 49.12000 0.5713000 48.91000 0.7373000 49.33000 0.8728000 -0.4188000     1.143000  
1 1 1 14 12 29 o 30.06000 0.7669000 30.56000 1.278000  29.56000 0.8476000 1.006000       1.534000  
1 1 1 14 12 30 o 25.73000 0.6325000 26.18000 0.8866000 25.28000 0.9023000 0.8994000      1.265000  
1 1 1 14 12 31 o 33.10000 0.6788000 33.27000 0.9384000 32.94000 0.9810000 0.3332000      1.358000  
1 1 1 14 12 32 o 38.51000 0.6699000 39.13000 0.9020000 37.90000 0.9906000 1.228000       1.340000  
1 1 1 14 12 33 o 39.94000 0.5576000 40.00000 0.7411000 39.87000 0.8333000 0.1307000      1.115000  
1 1 1 14 12 34 o 26.12000 0.5686000 26.37000 0.8414000 25.88000 0.7651000 0.4841000      1.137000  
1 1 1 14 12 35 o 30.86000 0.5365000 30.65000 0.7933000 31.08000 0.7226000 -0.4231000     1.073000  
1 1 1 14 12 36 o 37.04000 0.5238000 37.20000 0.7655000 36.88000 0.7153000 0.3162000      1.048000  
1 1 1 14 12 37 o 24.49000 0.6173000 23.09000 0.9379000 25.90000 0.8029000 -2.811000      1.235000  
1 1 1 14 12 38 o 19.57000 0.7357000 19.22000 1.103000  19.91000 0.9734000 -0.6934000     1.471000  
1 1 1 14 12 39 o 19.79000 0.7272000 20.38000 1.042000  19.20000 1.014000  1.179000       1.454000  
1 1 1 14 12 40 o 12.31000 1.134000  12.11000 1.760000  12.52000 1.430000  -0.4106000     2.268000  
1 1 1 14 12 41 o 47.36000 0.5575000 47.32000 0.8076000 47.41000 0.7688000 -0.8585000E-01 1.115000  
1 1 1 14 12 42 o 30.72000 0.5770000 30.41000 0.8507000 31.03000 0.7797000 -0.6193000     1.154000  
1 1 1 14 12 43 o 9.989000 1.453000  10.33000 2.097000  9.643000 2.013000  0.6913000      2.906000  
1 1 1 14 12 44 o 4.511000 1.490000  4.791000 2.269000  4.230000 1.934000  0.5615000      2.981000  
1 1 1 14 12 45 o 8.804000 1.770000  7.977000 2.869000  9.631000 2.075000  -1.654000      3.540000  
1 1 1 14 12 46 o 9.578000 2.277000  9.576000 3.853000  9.580000 2.427000  -0.4266000E-02 4.554000  
1 1 1 14 12 47 o 18.70000 1.982000  18.54000 3.719000  18.87000 1.373000  -0.3239000     3.964000  
1 1 1 14 12 48 o 16.07000 2.281000  14.01000 4.139000  18.14000 1.918000  -4.127000      4.562000  
1 1 1 14 12 51 o 14.81000 2.653000  ?        ?         14.81000 2.653000  ?              ?         
1 1 1 14 12 52 o 11.78000 3.131000  ?        ?         11.78000 3.131000  ?              ?         
1 1 1 14 12 53 o 15.02000 2.783000  ?        ?         15.02000 2.783000  ?              ?         
1 1 1 14 13 0  f 105.3000 1.826000  105.3000 1.826000  105.3000 1.826000  0.000000       0.000000  
1 1 1 14 13 1  o 51.28000 0.9655000 51.28000 0.9655000 ?        ?         ?              ?         
1 1 1 14 13 2  o 68.53000 1.142000  68.67000 1.322000  68.39000 1.862000  0.2774000      2.284000  
1 1 1 14 13 3  o 87.22000 0.9502000 87.71000 1.107000  86.72000 1.545000  0.9936000      1.900000  
1 1 1 14 13 4  o 97.79000 1.109000  96.51000 1.381000  99.06000 1.736000  -2.553000      2.218000  
1 1 1 14 13 5  o 167.6000 2.302000  168.2000 2.307000  167.0000 3.984000  1.160000       4.604000  
1 1 1 14 13 6  o 72.73000 1.150000  80.84000 1.478000  64.63000 1.761000  16.22000       2.299000  
1 1 1 14 13 7  f 139.0000 1.272000  139.3000 1.666000  138.7000 1.921000  0.6241000      2.543000  
1 1 1 14 13 8  o 119.1000 1.103000  119.7000 1.677000  118.5000 1.434000  1.137000       2.207000  
1 1 1 14 13 9  o 84.67000 0.9924000 89.20000 1.589000  80.14000 1.190000  9.061000       1.985000  
1 1 1 14 13 10 o 59.27000 0.6566000 59.66000 0.8686000 58.88000 0.9849000 0.7797000      1.313000  
1 1 1 14 13 11 o 132.1000 1.214000  132.2000 1.592000  132.0000 1.834000  0.2192000      2.428000  
1 1 1 14 13 12 o 105.9000 0.9223000 105.5000 1.301000  106.2000 1.307000  -0.7301000     1.845000  
1 1 1 14 13 13 o 145.2000 1.267000  146.8000 1.574000  143.5000 1.986000  3.254000       2.534000  
1 1 1 14 13 14 o 56.55000 0.7855000 56.07000 0.9738000 57.03000 1.233000  -0.9663000     1.571000  
1 1 1 14 13 15 o 53.90000 0.6085000 52.82000 0.7418000 54.98000 0.9649000 -2.153000      1.217000  
1 1 1 14 13 16 o 59.72000 0.6253000 58.86000 0.7573000 60.58000 0.9952000 -1.727000      1.251000  
1 1 1 14 13 17 o 101.9000 0.9148000 102.6000 1.126000  101.3000 1.442000  1.274000       1.830000  
1 1 1 14 13 18 o 28.06000 0.7050000 29.23000 0.7078000 26.90000 1.220000  2.331000       1.410000  
1 1 1 14 13 19 o 30.89000 0.6690000 30.68000 0.7740000 31.11000 1.091000  -0.4346000     1.338000  
1 1 1 14 13 20 o 63.35000 0.7195000 63.68000 0.7657000 63.01000 1.218000  0.6721000      1.439000  
1 1 1 14 13 21 o 57.87000 0.6849000 57.57000 0.7201000 58.17000 1.165000  -0.5982000     1.370000  
1 1 1 14 13 22 o 21.56000 0.7600000 20.44000 0.8202000 22.68000 1.280000  -2.242000      1.520000  
1 1 1 14 13 23 o 52.82000 0.6800000 53.42000 0.7918000 52.22000 1.106000  1.203000       1.360000  
1 1 1 14 13 24 o 33.96000 0.6354000 34.66000 0.6453000 33.27000 1.095000  1.390000       1.271000  
1 1 1 14 13 25 o 27.32000 0.6150000 26.02000 0.7049000 28.61000 1.008000  -2.586000      1.230000  
1 1 1 14 13 26 o 6.575000 1.585000  6.697000 2.076000  6.452000 2.396000  0.2445000      3.171000  
1 1 1 14 13 27 o 39.81000 0.5787000 39.31000 0.6548000 40.31000 0.9543000 -1.006000      1.157000  
1 1 1 14 13 28 o 15.09000 1.108000  13.97000 1.720000  16.21000 1.395000  -2.244000      2.215000  
1 1 1 14 13 29 o 5.697000 1.531000  4.122000 1.866000  7.272000 2.428000  -3.150000      3.062000  
1 1 1 14 13 30 o 17.50000 0.9183000 17.85000 1.482000  17.15000 1.084000  0.7032000      1.837000  
1 1 1 14 13 31 o 13.86000 1.267000  13.00000 2.024000  14.72000 1.524000  -1.723000      2.534000  
1 1 1 14 13 32 o 56.39000 0.6197000 56.04000 0.8160000 56.73000 0.9328000 -0.6921000     1.239000  
1 1 1 14 13 33 o 51.30000 0.5951000 50.41000 0.7876000 52.19000 0.8923000 -1.778000      1.190000  
1 1 1 14 13 34 o 29.02000 0.5837000 28.08000 0.8135000 29.95000 0.8374000 -1.868000      1.167000  
1 1 1 14 13 35 o 24.47000 0.5925000 23.96000 0.8963000 24.98000 0.7752000 -1.024000      1.185000  
1 1 1 14 13 36 o 8.383000 1.480000  7.736000 2.267000  9.030000 1.905000  -1.294000      2.961000  
1 1 1 14 13 37 o 22.43000 0.6586000 22.13000 0.9851000 22.72000 0.8746000 -0.5882000     1.317000  
1 1 1 14 13 38 o 9.162000 1.448000  7.937000 2.312000  10.39000 1.743000  -2.449000      2.896000  
1 1 1 14 13 39 o 23.33000 0.6357000 23.42000 0.9406000 23.23000 0.8552000 0.1912000      1.271000  
1 1 1 14 13 40 f 15.96000 0.8733000 16.43000 1.292000  15.50000 1.176000  0.9271000      1.747000  
1 1 1 14 13 41 o 12.86000 1.089000  13.00000 1.655000  12.72000 1.418000  0.2810000      2.179000  
1 1 1 14 13 42 o 22.70000 0.6709000 22.87000 0.9995000 22.54000 0.8953000 0.3314000      1.342000  
1 1 1 14 13 43 o 5.912000 1.733000  6.386000 2.691000  5.439000 2.183000  0.9470000      3.465000  
1 1 1 14 13 44 o 11.26000 1.610000  11.84000 2.619000  10.68000 1.875000  1.168000       3.220000  
1 1 1 14 13 45 o 10.93000 2.185000  9.606000 3.929000  12.25000 1.914000  -2.640000      4.371000  
1 1 1 14 13 46 o 9.566000 2.539000  9.751000 4.051000  9.382000 3.060000  0.3689000      5.077000  
1 1 1 14 13 47 o 14.72000 2.305000  11.72000 4.186000  17.71000 1.932000  -5.991000      4.610000  
1 1 1 14 13 48 f 18.09000 2.202000  ?        ?         18.09000 2.202000  ?              ?         
1 1 1 14 13 49 o 10.88000 3.307000  ?        ?         10.88000 3.307000  ?              ?         
1 1 1 14 13 52 o 25.37000 1.701000  ?        ?         25.37000 1.701000  ?              ?         
1 1 1 14 14 0  o 160.6000 2.207000  160.6000 2.207000  160.6000 2.207000  0.000000       0.000000  
1 1 1 14 14 1  o 92.57000 1.343000  92.57000 1.343000  ?        ?         ?              ?         
1 1 1 14 14 2  o 76.77000 1.223000  78.70000 1.439000  74.83000 1.978000  3.869000       2.446000  
1 1 1 14 14 3  o 177.1000 2.338000  181.0000 2.145000  173.2000 4.155000  7.841000       4.676000  
1 1 1 14 14 4  f 75.52000 1.200000  78.37000 1.449000  72.66000 1.913000  5.707000       2.400000  
1 1 1 14 14 5  o 67.68000 1.004000  69.11000 0.9368000 66.26000 1.776000  2.850000       2.008000  
1 1 1 14 14 6  o 14.25000 2.914000  ?        ?         14.25000 2.914000  ?              ?         
1 1 1 14 14 7  o 78.58000 0.7793000 79.54000 1.036000  77.61000 1.164000  1.935000       1.559000  
1 1 1 14 14 8  f 78.47000 0.9386000 76.95000 1.181000  79.98000 1.459000  -3.033000      1.877000  
1 1 1 14 14 9  o 17.08000 1.630000  24.97000 1.214000  9.189000 3.025000  15.78000       3.260000  
1 1 1 14 14 10 o 69.49000 0.7261000 70.81000 0.9717000 68.18000 1.079000  2.624000       1.452000  
1 1 1 14 14 11 o 101.5000 0.9607000 102.7000 1.275000  100.3000 1.437000  2.432000       1.921000  
1 1 1 14 14 12 o 121.8000 1.078000  122.2000 1.324000  121.4000 1.701000  0.7973000      2.156000  
1 1 1 14 14 13 o 57.89000 0.6626000 57.49000 0.8701000 58.29000 0.9995000 -0.8010000     1.325000  
1 1 1 14 14 14 o 89.52000 0.8193000 90.15000 1.011000  88.88000 1.290000  1.272000       1.639000  
1 1 1 14 14 15 o 64.88000 0.6794000 64.94000 0.8973000 64.83000 1.020000  0.1041000      1.359000  
1 1 1 14 14 16 o 20.49000 0.7620000 19.00000 1.073000  21.98000 1.082000  -2.979000      1.524000  
1 1 1 14 14 17 o 26.28000 0.5910000 25.67000 0.7316000 26.88000 0.9283000 -1.209000      1.182000  
1 1 1 14 14 18 f 15.64000 0.9865000 14.94000 1.073000  16.34000 1.655000  -1.403000      1.973000  
1 1 1 14 14 19 o 31.66000 0.6261000 31.27000 0.6614000 32.06000 1.063000  -0.7892000     1.252000  
1 1 1 14 14 20 o 62.12000 0.7109000 61.61000 0.7494000 62.62000 1.208000  -1.009000      1.422000  
1 1 1 14 14 21 f 48.78000 0.6350000 47.89000 0.6665000 49.68000 1.081000  -1.787000      1.270000  
1 1 1 14 14 22 o 38.19000 0.6176000 37.43000 0.6478000 38.95000 1.052000  -1.524000      1.235000  
1 1 1 14 14 23 o 80.47000 0.8593000 79.98000 0.9065000 80.96000 1.460000  -0.9837000     1.719000  
1 1 1 14 14 24 o 12.09000 1.281000  11.02000 1.491000  13.15000 2.084000  -2.138000      2.562000  
1 1 1 14 14 25 o 15.28000 1.037000  14.59000 1.113000  15.97000 1.750000  -1.390000      2.074000  
1 1 1 14 14 26 o 38.19000 0.5993000 38.30000 0.7210000 38.07000 0.9576000 0.2250000      1.199000  
1 1 1 14 14 27 f 26.43000 0.6983000 25.21000 0.9703000 27.65000 1.004000  -2.440000      1.397000  
1 1 1 14 14 28 o 34.46000 0.5851000 34.83000 0.6689000 34.08000 0.9602000 0.7550000      1.170000  
1 1 1 14 14 29 o 31.46000 0.7618000 30.46000 0.8959000 32.45000 1.232000  -1.997000      1.524000  
1 1 1 14 14 30 o 41.11000 0.6907000 41.25000 1.036000  40.98000 0.9132000 0.2690000      1.381000  
1 1 1 14 14 31 o 40.26000 0.5380000 40.97000 0.8172000 39.54000 0.6999000 1.437000       1.076000  
1 1 1 14 14 32 o 24.39000 0.6509000 24.96000 0.9220000 23.82000 0.9190000 1.141000       1.302000  
1 1 1 14 14 33 o 17.81000 0.7753000 18.10000 1.090000  17.51000 1.102000  0.5939000      1.551000  
1 1 1 14 14 34 o 22.53000 0.6602000 22.62000 0.9230000 22.44000 0.9442000 0.1848000      1.320000  
1 1 1 14 14 35 o 10.47000 1.372000  8.356000 2.249000  12.59000 1.572000  -4.231000      2.744000  
1 1 1 14 14 36 o 28.54000 0.5715000 28.17000 0.8532000 28.91000 0.7606000 -0.7379000     1.143000  
1 1 1 14 14 37 o 6.797000 1.601000  6.540000 2.342000  7.055000 2.184000  -0.5149000     3.203000  
1 1 1 14 14 38 o 16.49000 0.8422000 15.54000 1.309000  17.43000 1.060000  -1.890000      1.684000  
1 1 1 14 14 39 o 7.106000 1.579000  8.674000 2.298000  5.538000 2.167000  3.136000       3.159000  
1 1 1 14 14 40 o 25.85000 0.6156000 26.27000 0.9147000 25.43000 0.8241000 0.8339000      1.231000  
1 1 1 14 14 41 o 17.34000 0.8512000 16.76000 1.320000  17.93000 1.076000  -1.172000      1.702000  
1 1 1 14 14 42 o 17.45000 1.105000  16.38000 1.943000  18.52000 1.054000  -2.138000      2.211000  
1 1 1 14 14 43 o 6.568000 1.818000  7.355000 2.857000  5.781000 2.250000  1.574000       3.636000  
1 1 1 14 14 44 o 12.72000 2.463000  11.55000 4.302000  13.88000 2.400000  -2.326000      4.926000  
1 1 1 14 14 45 o 17.08000 2.417000  13.19000 4.502000  20.96000 1.760000  -7.771000      4.834000  
1 1 1 14 14 46 o 21.19000 1.798000  ?        ?         21.19000 1.798000  ?              ?         
1 1 1 14 14 47 o 18.56000 2.049000  ?        ?         18.56000 2.049000  ?              ?         
1 1 1 14 14 48 o 34.86000 1.524000  ?        ?         34.86000 1.524000  ?              ?         
1 1 1 14 14 49 o 6.813000 2.980000  ?        ?         6.813000 2.980000  ?              ?         
1 1 1 14 14 50 f 19.26000 2.144000  ?        ?         19.26000 2.144000  ?              ?         
1 1 1 14 15 0  o 180.9000 2.147000  180.9000 2.147000  180.9000 2.147000  0.000000       0.000000  
1 1 1 14 15 1  o 88.53000 1.596000  88.53000 1.596000  ?        ?         ?              ?         
1 1 1 14 15 2  o 57.27000 1.020000  55.50000 1.010000  59.04000 1.773000  -3.536000      2.041000  
1 1 1 14 15 3  o 61.93000 1.029000  61.93000 1.029000  ?        ?         ?              ?         
1 1 1 14 15 4  o 57.93000 1.039000  57.93000 1.039000  ?        ?         ?              ?         
1 1 1 14 15 5  o 32.98000 0.8559000 31.81000 1.159000  34.15000 1.259000  -2.341000      1.712000  
1 1 1 14 15 6  o 19.55000 1.393000  20.40000 1.691000  18.70000 2.214000  1.706000       2.786000  
1 1 1 14 15 7  f 160.2000 1.460000  160.1000 1.910000  160.4000 2.208000  -0.3286000     2.920000  
1 1 1 14 15 8  o 127.6000 1.412000  128.0000 1.798000  127.2000 2.179000  0.8430000      2.825000  
1 1 1 14 15 9  o 54.38000 0.7851000 53.43000 1.021000  55.32000 1.193000  -1.899000      1.570000  
1 1 1 14 15 10 o 36.83000 0.7695000 36.61000 1.035000  37.04000 1.139000  -0.4307000     1.539000  
1 1 1 14 15 11 f 47.33000 0.6879000 48.28000 0.8082000 46.38000 1.113000  1.903000       1.376000  
1 1 1 14 15 12 o 12.98000 1.258000  14.56000 1.292000  11.40000 2.160000  3.158000       2.517000  
1 1 1 14 15 13 o 34.00000 0.5647000 33.86000 0.6962000 34.14000 0.8893000 -0.2737000     1.129000  
1 1 1 14 15 14 o 49.41000 0.5591000 49.34000 0.6818000 49.48000 0.8862000 -0.1312000     1.118000  
1 1 1 14 15 15 o 7.041000 1.587000  7.659000 2.040000  6.423000 2.431000  1.237000       3.174000  
1 1 1 14 15 16 o 59.32000 0.6000000 59.40000 0.7380000 59.24000 0.9462000 0.1605000      1.200000  
1 1 1 14 15 17 o 28.56000 0.5603000 27.57000 0.7043000 29.54000 0.8715000 -1.966000      1.121000  
1 1 1 14 15 18 o 21.97000 0.7718000 23.01000 0.7781000 20.93000 1.333000  2.077000       1.544000  
1 1 1 14 15 19 o 72.38000 0.7893000 72.45000 0.8386000 72.31000 1.337000  0.1343000      1.579000  
1 1 1 14 15 20 o 39.13000 0.6102000 38.58000 0.6537000 39.69000 1.031000  -1.115000      1.220000  
1 1 1 14 15 21 o 88.40000 0.9239000 89.13000 0.9921000 87.67000 1.559000  1.460000       1.848000  
1 1 1 14 15 22 o 76.35000 0.8261000 76.38000 0.8785000 76.32000 1.399000  0.6100000E-01  1.652000  
1 1 1 14 15 23 o 8.458000 1.673000  6.620000 2.133000  10.30000 2.579000  -3.676000      3.347000  
1 1 1 14 15 24 o 53.35000 0.6627000 52.29000 0.6934000 54.41000 1.130000  -2.119000      1.325000  
1 1 1 14 15 25 o 21.93000 0.7954000 21.52000 0.9001000 22.33000 1.312000  -0.8122000     1.591000  
1 1 1 14 15 26 o 18.41000 0.9921000 18.25000 1.266000  18.56000 1.528000  -0.3110000     1.984000  
1 1 1 14 15 27 o 9.842000 1.332000  10.45000 1.654000  9.234000 2.088000  1.215000       2.664000  
1 1 1 14 15 28 o 27.91000 0.7555000 27.27000 0.8661000 28.55000 1.238000  -1.282000      1.511000  
1 1 1 14 15 29 o 13.50000 1.271000  14.28000 1.462000  12.72000 2.079000  1.560000       2.542000  
1 1 1 14 15 30 o 6.768000 1.595000  6.480000 2.334000  7.056000 2.175000  -0.5754000     3.191000  
1 1 1 14 15 31 f 46.35000 0.5842000 46.89000 0.8519000 45.81000 0.7996000 1.085000       1.168000  
1 1 1 14 15 32 o 25.72000 0.5995000 24.83000 0.9420000 26.61000 0.7417000 -1.772000      1.199000  
1 1 1 14 15 33 o 30.38000 0.5566000 30.15000 0.8578000 30.60000 0.7095000 -0.4574000     1.113000  
1 1 1 14 15 34 o 20.85000 0.7197000 20.57000 1.041000  21.14000 0.9937000 -0.5726000     1.439000  
1 1 1 14 15 35 o 37.68000 0.5777000 37.86000 0.7866000 37.51000 0.8461000 0.3424000      1.155000  
1 1 1 14 15 36 o 6.309000 1.613000  5.179000 2.194000  7.439000 2.364000  -2.260000      3.225000  
1 1 1 14 15 37 o 10.70000 1.372000  11.94000 1.749000  9.458000 2.113000  2.481000       2.743000  
1 1 1 14 15 38 o 5.202000 1.517000  6.234000 2.373000  4.171000 1.889000  2.063000       3.033000  
1 1 1 14 15 39 o 36.44000 0.5500000 35.92000 0.8109000 36.96000 0.7432000 -1.042000      1.100000  
1 1 1 14 15 40 o 26.54000 0.6303000 26.30000 0.9509000 26.78000 0.8278000 -0.4839000     1.261000  
1 1 1 14 15 41 o 22.92000 0.8664000 22.27000 1.475000  23.56000 0.9087000 -1.286000      1.733000  
1 1 1 14 15 42 o 15.82000 1.252000  15.84000 2.034000  15.80000 1.461000  0.3812000E-01  2.504000  
1 1 1 14 15 43 o 22.34000 1.987000  19.80000 3.697000  24.89000 1.455000  -5.097000      3.973000  
1 1 1 14 15 44 o 22.03000 1.696000  ?        ?         22.03000 1.696000  ?              ?         
1 1 1 14 15 45 o 28.65000 1.512000  ?        ?         28.65000 1.512000  ?              ?         
1 1 1 14 15 46 o 30.37000 1.561000  ?        ?         30.37000 1.561000  ?              ?         
1 1 1 14 15 47 o 7.906000 3.160000  ?        ?         7.906000 3.160000  ?              ?         
1 1 1 14 15 48 o 33.76000 1.500000  ?        ?         33.76000 1.500000  ?              ?         
1 1 1 14 16 1  o 129.5000 1.565000  129.7000 2.215000  129.3000 2.211000  0.3880000      3.130000  
1 1 1 14 16 2  f 57.98000 1.292000  57.98000 1.292000  ?        ?         ?              ?         
1 1 1 14 16 3  o 150.2000 2.022000  150.1000 1.796000  150.3000 3.622000  -0.1921000     4.043000  
1 1 1 14 16 4  f 104.9000 1.191000  102.0000 1.469000  107.7000 1.874000  -5.618000      2.382000  
1 1 1 14 16 5  o 27.87000 1.404000  27.87000 1.404000  ?        ?         ?              ?         
1 1 1 14 16 6  o 40.86000 0.7017000 41.58000 0.8019000 40.14000 1.152000  1.442000       1.403000  
1 1 1 14 16 7  o 25.67000 0.8326000 28.64000 1.170000  22.69000 1.185000  5.945000       1.665000  
1 1 1 14 16 8  o 75.07000 0.8484000 75.52000 0.9900000 74.61000 1.378000  0.9094000      1.697000  
1 1 1 14 16 9  o 40.23000 0.8924000 40.23000 0.8924000 ?        ?         ?              ?         
1 1 1 14 16 10 o 15.32000 1.230000  18.17000 0.9901000 12.46000 2.253000  5.709000       2.461000  
1 1 1 14 16 11 o 48.28000 0.6355000 48.52000 0.6784000 48.04000 1.075000  0.4868000      1.271000  
1 1 1 14 16 12 o 61.79000 0.7072000 62.78000 0.7689000 60.81000 1.187000  1.972000       1.414000  
1 1 1 14 16 13 o 39.81000 0.6391000 39.75000 0.7584000 39.86000 1.029000  -0.1114000     1.278000  
1 1 1 14 16 14 f 35.59000 0.6395000 36.35000 0.7562000 34.83000 1.032000  1.518000       1.279000  
1 1 1 14 16 15 o 47.69000 0.5454000 47.92000 0.6702000 47.47000 0.8605000 0.4530000      1.091000  
1 1 1 14 16 16 o 38.31000 0.5282000 38.11000 0.6475000 38.50000 0.8349000 -0.3917000     1.056000  
1 1 1 14 16 17 o 58.42000 0.5976000 58.37000 0.7262000 58.46000 0.9492000 -0.9381000E-01 1.195000  
1 1 1 14 16 18 o 66.61000 0.7456000 65.91000 0.7879000 67.31000 1.266000  -1.405000      1.491000  
1 1 1 14 16 19 o 33.83000 0.6150000 32.32000 0.6650000 35.35000 1.035000  -3.025000      1.230000  
1 1 1 14 16 20 o 12.02000 1.332000  12.20000 1.377000  11.83000 2.280000  0.3721000      2.664000  
1 1 1 14 16 21 o 57.68000 0.6826000 58.40000 0.7352000 56.96000 1.150000  1.441000       1.365000  
1 1 1 14 16 22 o 54.88000 0.6709000 54.31000 0.7100000 55.44000 1.139000  -1.126000      1.342000  
1 1 1 14 16 23 o 42.90000 0.6188000 42.12000 0.6551000 43.69000 1.050000  -1.566000      1.238000  
1 1 1 14 16 24 o 42.10000 0.6800000 41.80000 0.8686000 42.40000 1.046000  -0.5996000     1.360000  
1 1 1 14 16 25 o 7.560000 1.816000  7.652000 2.480000  7.468000 2.653000  0.1838000      3.632000  
1 1 1 14 16 26 o 19.83000 0.8572000 20.35000 0.8984000 19.32000 1.460000  1.034000       1.714000  
1 1 1 14 16 27 o 25.85000 0.6787000 25.35000 0.9130000 26.34000 1.004000  -0.9855000     1.357000  
1 1 1 14 16 28 o 24.68000 0.7114000 24.79000 0.9406000 24.57000 1.067000  0.2118000      1.423000  
1 1 1 14 16 29 o 27.71000 0.6247000 27.85000 0.7538000 27.58000 0.9965000 0.2769000      1.249000  
1 1 1 14 16 30 o 50.28000 0.5832000 50.65000 0.8042000 49.90000 0.8449000 0.7524000      1.166000  
1 1 1 14 16 31 o 6.524000 1.606000  6.125000 2.343000  6.923000 2.197000  -0.7982000     3.212000  
1 1 1 14 16 32 o 15.47000 0.9162000 14.55000 1.461000  16.39000 1.106000  -1.845000      1.832000  
1 1 1 14 16 33 o 44.29000 0.5833000 43.98000 0.8433000 44.61000 0.8059000 -0.6326000     1.167000  
1 1 1 14 16 34 o 20.68000 0.7173000 20.69000 1.104000  20.67000 0.9161000 0.2396000E-01  1.435000  
1 1 1 14 16 35 o 19.14000 0.7988000 18.08000 1.168000  20.21000 1.090000  -2.136000      1.598000  
1 1 1 14 16 36 o 41.74000 0.5785000 42.08000 0.7854000 41.41000 0.8494000 0.6727000      1.157000  
1 1 1 14 16 37 o 24.15000 0.6941000 24.15000 0.9776000 24.15000 0.9856000 -0.2523000E-02 1.388000  
1 1 1 14 16 38 o 6.742000 1.576000  8.686000 2.337000  4.798000 2.115000  3.888000       3.152000  
1 1 1 14 16 39 o 31.69000 0.5720000 31.57000 0.8443000 31.82000 0.7719000 -0.2463000     1.144000  
1 1 1 14 16 40 o 14.37000 1.317000  14.66000 2.230000  14.08000 1.404000  0.5813000      2.635000  
1 1 1 14 16 41 o 20.97000 1.045000  20.22000 1.675000  21.73000 1.249000  -1.507000      2.090000  
1 1 1 14 16 42 o 37.77000 1.313000  ?        ?         37.77000 1.313000  ?              ?         
1 1 1 14 16 43 o 5.157000 2.408000  ?        ?         5.157000 2.408000  ?              ?         
1 1 1 14 16 44 f 45.03000 1.435000  ?        ?         45.03000 1.435000  ?              ?         
1 1 1 14 16 45 o 25.68000 1.579000  ?        ?         25.68000 1.579000  ?              ?         
1 1 1 14 16 46 o 17.18000 2.281000  ?        ?         17.18000 2.281000  ?              ?         
1 1 1 14 16 47 o 38.10000 1.478000  ?        ?         38.10000 1.478000  ?              ?         
1 1 1 14 17 0  o 8.789000 3.867000  8.789000 3.867000  8.789000 3.867000  0.000000       0.000000  
1 1 1 14 17 1  f 24.93000 1.263000  24.93000 1.263000  ?        ?         ?              ?         
1 1 1 14 17 2  o 68.56000 0.7481000 69.30000 1.067000  67.83000 1.049000  1.468000       1.496000  
1 1 1 14 17 3  o 51.95000 0.7456000 50.68000 0.9606000 53.22000 1.141000  -2.543000      1.491000  
1 1 1 14 17 4  o 46.77000 0.5934000 46.79000 0.7841000 46.75000 0.8909000 0.3240000E-01  1.187000  
1 1 1 14 17 5  o 34.83000 0.6031000 34.37000 0.7922000 35.30000 0.9095000 -0.9304000     1.206000  
1 1 1 14 17 6  o 38.56000 0.8636000 39.14000 0.7708000 37.99000 1.546000  1.142000       1.727000  
1 1 1 14 17 7  o 61.47000 0.9434000 60.84000 0.7508000 62.11000 1.731000  -1.267000      1.887000  
1 1 1 14 17 8  o 48.64000 0.6353000 48.88000 0.6829000 48.39000 1.072000  0.4941000      1.271000  
1 1 1 14 17 9  o 59.48000 0.6857000 59.70000 0.7368000 59.27000 1.157000  0.4299000      1.371000  
1 1 1 14 17 10 o 7.917000 1.520000  9.748000 1.725000  6.086000 2.502000  3.662000       3.039000  
1 1 1 14 17 11 o 50.69000 0.6404000 50.32000 0.6805000 51.06000 1.085000  -0.7467000     1.281000  
1 1 1 14 17 12 o 58.61000 0.6820000 58.74000 0.7308000 58.47000 1.152000  0.2670000      1.364000  
1 1 1 14 17 13 o 42.23000 0.6212000 42.89000 0.7108000 41.56000 1.019000  1.330000       1.242000  
1 1 1 14 17 14 o 21.04000 0.7702000 22.19000 0.7887000 19.89000 1.323000  2.304000       1.540000  
1 1 1 14 17 15 o 30.33000 0.6197000 30.44000 0.6671000 30.22000 1.044000  0.2210000      1.239000  
1 1 1 14 17 16 o 13.75000 1.200000  14.64000 1.303000  12.87000 2.016000  1.769000       2.401000  
1 1 1 14 17 17 o 41.06000 0.6890000 39.64000 0.9108000 42.48000 1.034000  -2.839000      1.378000  
1 1 1 14 17 18 o 56.01000 0.6725000 55.04000 0.7113000 56.99000 1.141000  -1.951000      1.345000  
1 1 1 14 17 19 o 4.116000 1.365000  3.892000 1.781000  4.341000 2.069000  -0.4486000     2.730000  
1 1 1 14 17 20 o 11.38000 1.370000  11.38000 1.434000  11.38000 2.334000  0.5065000E-02  2.739000  
1 1 1 14 17 21 o 54.43000 0.6622000 54.88000 0.7132000 53.97000 1.116000  0.9045000      1.324000  
1 1 1 14 17 22 o 28.49000 0.6659000 29.04000 0.7067000 27.94000 1.129000  1.100000       1.332000  
1 1 1 14 17 23 f 17.50000 1.029000  17.15000 1.349000  17.85000 1.554000  -0.7007000     2.058000  
1 1 1 14 17 24 o 10.78000 1.638000  9.560000 2.339000  12.00000 2.293000  -2.444000      3.276000  
1 1 1 14 17 25 o 43.01000 0.6266000 42.91000 0.6783000 43.10000 1.054000  -0.1888000     1.253000  
1 1 1 14 17 26 o 24.47000 0.9759000 23.06000 0.9768000 25.89000 1.690000  -2.830000      1.952000  
1 1 1 14 17 27 o 13.99000 1.620000  14.85000 1.189000  13.13000 3.014000  1.722000       3.240000  
1 1 1 14 17 28 o 38.53000 0.6340000 39.42000 0.6882000 37.65000 1.065000  1.764000       1.268000  
1 1 1 14 17 29 o 49.18000 0.5577000 49.45000 0.7092000 48.91000 0.8609000 0.5378000      1.115000  
1 1 1 14 17 30 o 36.90000 0.5260000 37.64000 0.7821000 36.16000 0.7036000 1.481000       1.052000  
1 1 1 14 17 31 o 26.75000 0.6011000 26.44000 0.8843000 27.06000 0.8144000 -0.6233000     1.202000  
1 1 1 14 17 32 o 20.99000 0.7262000 21.14000 1.108000  20.84000 0.9387000 0.3048000      1.452000  
1 1 1 14 17 33 f 12.01000 1.221000  11.29000 1.938000  12.72000 1.486000  -1.436000      2.442000  
1 1 1 14 17 34 o 23.78000 0.6692000 24.03000 0.9953000 23.53000 0.8948000 0.5023000      1.338000  
1 1 1 14 17 35 o 22.50000 0.7020000 22.79000 1.042000  22.20000 0.9411000 0.5945000      1.404000  
1 1 1 14 17 36 o 4.795000 1.454000  4.251000 1.971000  5.339000 2.139000  -1.088000      2.908000  
1 1 1 14 17 37 o 25.23000 0.6802000 25.14000 0.9500000 25.32000 0.9738000 -0.1741000     1.360000  
1 1 1 14 17 38 o 29.81000 0.6321000 29.90000 0.8783000 29.72000 0.9093000 0.1752000      1.264000  
1 1 1 14 17 39 o 31.47000 0.8121000 30.73000 1.273000  32.21000 1.008000  -1.478000      1.624000  
1 1 1 14 17 40 o 38.54000 0.8754000 38.04000 1.411000  39.03000 1.036000  -0.9858000     1.751000  
1 1 1 14 17 41 o 44.93000 1.385000  ?        ?         44.93000 1.385000  ?              ?         
1 1 1 14 17 42 o 55.61000 1.548000  ?        ?         55.61000 1.548000  ?              ?         
1 1 1 14 17 43 o 33.03000 1.406000  ?        ?         33.03000 1.406000  ?              ?         
1 1 1 14 17 44 o 5.994000 2.658000  ?        ?         5.994000 2.658000  ?              ?         
1 1 1 14 17 45 o 27.08000 1.467000  ?        ?         27.08000 1.467000  ?              ?         
1 1 1 14 18 0  o 41.42000 1.051000  41.42000 1.051000  41.42000 1.051000  0.000000       0.000000  
1 1 1 14 18 1  o 59.59000 0.7592000 59.72000 1.175000  59.46000 0.9618000 0.2613000      1.518000  
1 1 1 14 18 2  o 52.19000 0.6086000 52.91000 0.9237000 51.46000 0.7928000 1.446000       1.217000  
1 1 1 14 18 3  o 72.24000 0.8143000 72.87000 1.332000  71.61000 0.9364000 1.259000       1.629000  
1 1 1 14 18 4  o 37.96000 0.7933000 33.49000 1.163000  42.43000 1.079000  -8.936000      1.587000  
1 1 1 14 18 5  o 34.04000 0.8726000 33.67000 0.6655000 34.40000 1.613000  -0.7372000     1.745000  
1 1 1 14 18 6  o 43.95000 0.6413000 43.57000 0.6592000 44.33000 1.100000  -0.7560000     1.283000  
1 1 1 14 18 7  o 23.65000 0.7696000 23.54000 0.7823000 23.77000 1.326000  -0.2336000     1.539000  
1 1 1 14 18 8  o 18.91000 1.257000  19.77000 0.8907000 18.04000 2.351000  1.731000       2.514000  
1 1 1 14 18 9  o 38.29000 0.6055000 39.51000 0.6456000 37.07000 1.025000  2.446000       1.211000  
1 1 1 14 18 10 o 56.62000 0.6715000 56.34000 0.7114000 56.90000 1.139000  -0.5579000     1.343000  
1 1 1 14 18 11 o 28.32000 0.6371000 29.06000 0.6746000 27.58000 1.081000  1.476000       1.274000  
1 1 1 14 18 12 o 31.28000 0.6107000 31.60000 0.6520000 30.96000 1.033000  0.6417000      1.221000  
1 1 1 14 18 13 o 19.53000 0.8045000 19.89000 0.8529000 19.17000 1.364000  0.7220000      1.609000  
1 1 1 14 18 14 o 42.61000 0.6010000 42.75000 0.6487000 42.47000 1.012000  0.2740000      1.202000  
1 1 1 14 18 15 o 48.90000 0.6287000 48.76000 0.6726000 49.03000 1.062000  -0.2631000     1.257000  
1 1 1 14 18 16 o 35.42000 0.6051000 34.76000 0.6550000 36.08000 1.018000  -1.326000      1.210000  
1 1 1 14 18 17 o 24.90000 0.6879000 24.73000 0.7582000 25.07000 1.148000  -0.3444000     1.376000  
1 1 1 14 18 18 o 41.52000 0.6204000 42.26000 0.7106000 40.79000 1.017000  1.478000       1.241000  
1 1 1 14 18 19 o 28.00000 0.6865000 27.41000 0.8420000 28.58000 1.084000  -1.169000      1.373000  
1 1 1 14 18 20 f 16.18000 1.064000  17.58000 1.170000  14.78000 1.777000  2.803000       2.128000  
1 1 1 14 18 21 o 46.67000 0.6310000 46.26000 0.6758000 47.08000 1.066000  -0.8205000     1.262000  
1 1 1 14 18 22 o 21.03000 0.8962000 20.94000 1.148000  21.12000 1.376000  -0.1760000     1.792000  
1 1 1 14 18 23 o 20.82000 0.9031000 20.59000 1.192000  21.05000 1.357000  -0.4610000     1.806000  
1 1 1 14 18 24 o 42.30000 0.6578000 41.99000 0.7875000 42.61000 1.054000  -0.6201000     1.316000  
1 1 1 14 18 25 o 28.32000 0.8947000 27.00000 0.8851000 29.65000 1.555000  -2.657000      1.789000  
1 1 1 14 18 26 o 18.43000 1.340000  20.71000 0.9108000 16.15000 2.521000  4.554000       2.681000  
1 1 1 14 18 27 f 70.95000 0.7896000 70.86000 0.8439000 71.04000 1.335000  -0.1790000     1.579000  
1 1 1 14 18 28 o 46.36000 0.6474000 46.47000 0.7093000 46.25000 1.083000  0.2178000      1.295000  
1 1 1 14 18 29 o 5.386000 1.633000  4.869000 2.083000  5.903000 2.515000  -1.034000      3.266000  
1 1 1 14 18 30 o 23.70000 0.6240000 23.15000 0.9499000 24.25000 0.8095000 -1.095000      1.248000  
1 1 1 14 18 31 o 7.139000 1.558000  6.064000 2.332000  8.214000 2.066000  -2.150000      3.115000  
1 1 1 14 18 32 o 28.00000 0.5800000 27.57000 0.8862000 28.42000 0.7487000 -0.8531000     1.160000  
1 1 1 14 18 33 o 18.79000 0.8062000 18.66000 1.217000  18.92000 1.058000  -0.2553000     1.612000  
1 1 1 14 18 34 o 27.39000 0.6361000 27.95000 0.9406000 26.83000 0.8564000 1.124000       1.272000  
1 1 1 14 18 35 o 13.91000 1.092000  12.96000 1.728000  14.87000 1.336000  -1.909000      2.184000  
1 1 1 14 18 36 o 15.79000 0.9639000 16.15000 1.408000  15.43000 1.317000  0.7267000      1.928000  
1 1 1 14 18 37 f 31.35000 0.6821000 31.53000 0.9219000 31.17000 1.006000  0.3579000      1.364000  
1 1 1 14 18 38 o 12.32000 1.714000  13.74000 2.592000  10.90000 2.244000  2.837000       3.429000  
1 1 1 14 18 39 o 55.76000 1.140000  ?        ?         55.76000 1.140000  ?              ?         
1 1 1 14 18 40 f 24.80000 1.501000  ?        ?         24.80000 1.501000  ?              ?         
1 1 1 14 18 41 o 25.38000 1.526000  ?        ?         25.38000 1.526000  ?              ?         
1 1 1 14 18 42 o 24.68000 1.551000  ?        ?         24.68000 1.551000  ?              ?         
1 1 1 14 19 0  o 39.38000 0.8589000 39.38000 0.8589000 39.38000 0.8589000 0.000000       0.000000  
1 1 1 14 19 1  o 34.94000 0.5798000 34.34000 0.8805000 35.55000 0.7547000 -1.208000      1.160000  
1 1 1 14 19 2  o 38.65000 0.6644000 39.59000 1.027000  37.72000 0.8437000 1.867000       1.329000  
1 1 1 14 19 3  f 30.76000 0.7837000 30.68000 1.073000  30.84000 1.142000  -0.1563000     1.567000  
1 1 1 14 19 4  o 89.60000 0.8500000 90.61000 1.122000  88.59000 1.277000  2.015000       1.700000  
1 1 1 14 19 5  o 69.55000 0.9222000 73.07000 1.341000  66.04000 1.267000  7.023000       1.844000  
1 1 1 14 19 6  o 106.7000 1.193000  106.4000 1.501000  106.9000 1.854000  -0.5519000     2.385000  
1 1 1 14 19 7  o 50.04000 0.7245000 42.71000 0.8514000 57.37000 1.172000  -14.66000      1.449000  
1 1 1 14 19 8  o 42.12000 0.8397000 41.26000 0.7255000 42.98000 1.515000  -1.717000      1.679000  
1 1 1 14 19 9  o 92.31000 1.277000  93.64000 1.033000  90.97000 2.335000  2.669000       2.553000  
1 1 1 14 19 10 o 28.02000 0.9882000 28.02000 0.9882000 ?        ?         ?              ?         
1 1 1 14 19 11 o 54.95000 0.6611000 55.00000 0.7053000 54.90000 1.118000  0.9662000E-01  1.322000  
1 1 1 14 19 12 o 50.41000 0.6323000 50.15000 0.6723000 50.68000 1.071000  -0.5240000     1.265000  
1 1 1 14 19 13 o 11.12000 1.399000  12.10000 1.347000  10.13000 2.451000  1.966000       2.797000  
1 1 1 14 19 14 o 24.87000 0.6772000 24.04000 0.7528000 25.70000 1.126000  -1.661000      1.354000  
1 1 1 14 19 15 o 38.08000 0.6048000 38.11000 0.6534000 38.04000 1.018000  0.6335000E-01  1.210000  
1 1 1 14 19 16 o 6.376000 1.723000  5.730000 2.265000  7.022000 2.597000  -1.292000      3.446000  
1 1 1 14 19 17 o 67.24000 0.7514000 66.64000 0.7972000 67.84000 1.274000  -1.197000      1.503000  
1 1 1 14 19 18 o 30.65000 0.6377000 30.52000 0.7008000 30.77000 1.066000  -0.2564000     1.275000  
1 1 1 14 19 19 o 39.29000 0.6155000 39.12000 0.6679000 39.46000 1.034000  -0.3368000     1.231000  
1 1 1 14 19 20 o 35.76000 0.6400000 35.88000 0.7452000 35.63000 1.041000  0.2588000      1.280000  
1 1 1 14 19 21 o 37.73000 0.7543000 35.54000 1.097000  39.92000 1.035000  -4.374000      1.509000  
1 1 1 14 19 22 o 31.73000 0.7461000 31.79000 1.037000  31.67000 1.073000  0.1146000      1.492000  
1 1 1 14 19 23 o 45.17000 0.7107000 45.55000 0.9590000 44.78000 1.049000  0.7726000      1.421000  
1 1 1 14 19 24 o 6.350000 1.875000  4.969000 2.172000  7.731000 3.058000  -2.763000      3.750000  
1 1 1 14 19 25 o 52.60000 0.8659000 51.76000 0.7149000 53.44000 1.577000  -1.681000      1.732000  
1 1 1 14 19 26 f 6.593000 1.740000  6.090000 2.227000  7.096000 2.673000  -1.006000      3.479000  
1 1 1 14 19 27 o 29.04000 0.6905000 28.78000 0.7556000 29.30000 1.156000  -0.5235000     1.381000  
1 1 1 14 19 28 o 9.399000 1.712000  8.354000 2.139000  10.44000 2.673000  -2.090000      3.423000  
1 1 1 14 19 29 o 22.38000 0.8479000 22.71000 0.8951000 22.06000 1.440000  0.6484000      1.696000  
1 1 1 14 19 30 o 15.10000 1.042000  15.41000 1.383000  14.79000 1.559000  0.6159000      2.084000  
1 1 1 14 19 31 o 5.402000 1.548000  5.893000 2.315000  4.912000 2.055000  0.9812000      3.095000  
1 1 1 14 19 32 o 32.37000 0.5587000 32.52000 0.8357000 32.21000 0.7417000 0.3159000      1.117000  
1 1 1 14 19 33 o 25.75000 0.6239000 25.75000 0.9422000 25.75000 0.8181000 0.2193000E-02  1.248000  
1 1 1 14 19 34 o 21.42000 0.7140000 21.63000 1.083000  21.21000 0.9309000 0.4159000      1.428000  
1 1 1 14 19 35 o 30.34000 0.6904000 30.62000 0.9286000 30.06000 1.022000  0.5641000      1.381000  
1 1 1 14 19 36 o 10.62000 1.905000  11.55000 2.939000  9.696000 2.425000  1.856000       3.810000  
1 1 1 14 19 37 o 25.84000 1.182000  27.25000 1.508000  24.42000 1.821000  2.828000       2.364000  
1 1 1 14 19 38 o 6.825000 2.993000  ?        ?         6.825000 2.993000  ?              ?         
1 1 1 14 20 0  o 31.95000 0.8760000 31.95000 0.8760000 31.95000 0.8760000 0.000000       0.000000  
1 1 1 14 20 1  o 36.24000 0.6448000 36.00000 0.7096000 36.48000 1.077000  -0.4785000     1.290000  
1 1 1 14 20 2  o 57.77000 0.6179000 58.05000 0.8074000 57.49000 0.9355000 0.5608000      1.236000  
1 1 1 14 20 3  o 29.44000 0.7038000 25.70000 1.120000  33.19000 0.8528000 -7.496000      1.408000  
1 1 1 14 20 4  o 62.88000 0.6918000 62.91000 0.9714000 62.86000 0.9852000 0.5106000E-01  1.384000  
1 1 1 14 20 5  o 44.59000 0.7425000 44.34000 1.027000  44.84000 1.073000  -0.5019000     1.485000  
1 1 1 14 20 6  o 42.53000 0.6710000 43.12000 0.8127000 41.93000 1.068000  1.188000       1.342000  
1 1 1 14 20 7  f 84.80000 0.8919000 85.85000 0.9655000 83.76000 1.500000  2.092000       1.784000  
1 1 1 14 20 8  o 36.27000 0.6657000 31.80000 0.7955000 40.74000 1.068000  -8.939000      1.331000  
1 1 1 14 20 9  o 30.85000 0.7125000 30.94000 0.8893000 30.76000 1.113000  0.1819000      1.425000  
1 1 1 14 20 10 o 46.91000 0.5536000 48.38000 0.6786000 45.44000 0.8748000 2.944000       1.107000  
1 1 1 14 20 11 o 18.36000 1.111000  19.03000 1.044000  17.69000 1.960000  1.347000       2.221000  
1 1 1 14 20 12 o 19.10000 1.024000  18.13000 0.9172000 20.07000 1.831000  -1.935000      2.048000  
1 1 1 14 20 13 o 21.60000 0.7631000 21.93000 0.8012000 21.26000 1.299000  0.6728000      1.526000  
1 1 1 14 20 14 o 69.69000 0.7655000 69.46000 0.8155000 69.91000 1.296000  -0.4549000     1.531000  
1 1 1 14 20 15 o 24.08000 0.7598000 24.70000 0.8862000 23.47000 1.234000  1.228000       1.520000  
1 1 1 14 20 16 o 36.40000 0.6226000 36.52000 0.6609000 36.27000 1.055000  0.2471000      1.245000  
1 1 1 14 20 17 o 51.14000 0.6501000 50.80000 0.6969000 51.48000 1.098000  -0.6815000     1.300000  
1 1 1 14 20 18 o 35.95000 0.6203000 36.74000 0.6743000 35.16000 1.041000  1.579000       1.241000  
1 1 1 14 20 19 o 93.04000 1.006000  92.52000 1.150000  93.56000 1.652000  -1.037000      2.013000  
1 1 1 14 20 20 o 16.25000 1.114000  15.87000 1.506000  16.63000 1.643000  -0.7608000     2.228000  
1 1 1 14 20 21 o 56.31000 0.7096000 55.98000 0.8307000 56.63000 1.151000  -0.6480000     1.419000  
1 1 1 14 20 22 f 27.23000 0.7507000 26.74000 0.9831000 27.72000 1.135000  -0.9870000     1.501000  
1 1 1 14 20 23 o 33.98000 0.8281000 34.08000 0.8216000 33.89000 1.438000  0.1889000      1.656000  
1 1 1 14 20 24 o 4.925000 1.539000  4.917000 2.072000  4.934000 2.276000  -0.1723000E-01 3.078000  
1 1 1 14 20 25 o 26.36000 0.7141000 25.30000 0.8197000 27.42000 1.170000  -2.118000      1.428000  
1 1 1 14 20 26 f 5.804000 1.706000  4.733000 2.132000  6.875000 2.663000  -2.142000      3.411000  
1 1 1 14 20 27 o 18.10000 0.9769000 18.56000 1.055000  17.64000 1.645000  0.9180000      1.954000  
1 1 1 14 20 28 o 30.66000 0.6994000 29.75000 0.7761000 31.57000 1.164000  -1.821000      1.399000  
1 1 1 14 20 29 o 6.033000 1.745000  5.071000 2.144000  6.996000 2.752000  -1.925000      3.489000  
1 1 1 14 20 30 o 16.41000 0.9843000 18.10000 1.200000  14.71000 1.561000  3.383000       1.969000  
1 1 1 14 20 31 o 28.50000 0.6494000 29.15000 0.8798000 27.85000 0.9554000 1.307000       1.299000  
1 1 1 14 20 32 o 26.50000 0.6885000 26.07000 0.9310000 26.92000 1.014000  -0.8508000     1.377000  
1 1 1 14 20 33 o 31.80000 0.6574000 31.01000 0.8659000 32.59000 0.9894000 -1.581000      1.315000  
1 1 1 14 20 34 o 15.44000 1.089000  15.63000 1.527000  15.26000 1.554000  0.3706000      2.178000  
1 1 1 14 20 35 o 14.45000 1.889000  15.32000 2.370000  13.57000 2.943000  1.748000       3.779000  
1 1 1 14 20 36 o 19.36000 1.499000  17.97000 2.025000  20.75000 2.212000  -2.780000      2.999000  
1 1 1 14 20 37 o 12.54000 3.248000  ?        ?         12.54000 3.248000  ?              ?         
1 1 1 14 21 0  f 37.80000 0.9940000 37.80000 0.9940000 37.80000 0.9940000 0.000000       0.000000  
1 1 1 14 21 1  o 77.34000 0.6946000 77.63000 0.9851000 77.05000 0.9794000 0.5861000      1.389000  
1 1 1 14 21 2  o 37.35000 0.7395000 32.12000 1.016000  42.58000 1.075000  -10.46000      1.479000  
1 1 1 14 21 3  o 43.17000 0.5528000 43.21000 0.7215000 43.12000 0.8377000 0.8543000E-01  1.106000  
1 1 1 14 21 4  o 45.54000 0.6717000 45.99000 1.045000  45.09000 0.8446000 0.9055000      1.343000  
1 1 1 14 21 5  o 37.03000 0.5759000 38.27000 0.7878000 35.80000 0.8403000 2.462000       1.152000  
1 1 1 14 21 6  o 32.69000 0.5551000 31.86000 0.7138000 33.53000 0.8502000 -1.665000      1.110000  
1 1 1 14 21 7  o 11.97000 1.406000  11.75000 1.611000  12.18000 2.305000  -0.4256000     2.812000  
1 1 1 14 21 8  o 72.97000 0.8212000 72.67000 0.9337000 73.28000 1.351000  -0.6108000     1.642000  
1 1 1 14 21 9  o 10.02000 1.926000  10.02000 1.926000  ?        ?         ?              ?         
1 1 1 14 21 10 o 57.91000 0.6863000 58.61000 0.7308000 57.20000 1.162000  1.412000       1.373000  
1 1 1 14 21 11 o 25.92000 0.6391000 24.59000 0.8757000 27.25000 0.9310000 -2.664000      1.278000  
1 1 1 14 21 12 o 45.96000 0.6784000 45.85000 0.8700000 46.07000 1.041000  -0.2273000     1.357000  
1 1 1 14 21 13 o 49.88000 0.6575000 50.47000 0.7648000 49.30000 1.070000  1.171000       1.315000  
1 1 1 14 21 14 o 47.10000 0.8057000 47.57000 0.6729000 46.64000 1.464000  0.9391000      1.611000  
1 1 1 14 21 15 o 36.89000 0.7803000 37.86000 0.6619000 35.91000 1.413000  1.956000       1.561000  
1 1 1 14 21 16 o 36.18000 0.6199000 36.00000 0.6653000 36.36000 1.046000  -0.3590000     1.240000  
1 1 1 14 21 17 o 62.38000 0.7199000 62.06000 0.7667000 62.69000 1.219000  -0.6339000     1.440000  
1 1 1 14 21 18 o 38.49000 0.6438000 38.34000 0.7554000 38.64000 1.043000  -0.3027000     1.288000  
1 1 1 14 21 19 o 29.43000 0.7381000 27.84000 1.003000  31.02000 1.084000  -3.179000      1.476000  
1 1 1 14 21 20 o 6.339000 1.592000  7.666000 2.213000  5.012000 2.289000  2.654000       3.184000  
1 1 1 14 21 21 o 35.46000 0.8158000 34.88000 0.8104000 36.05000 1.416000  -1.172000      1.632000  
1 1 1 14 21 22 o 10.61000 1.785000  10.90000 1.718000  10.31000 3.130000  0.5901000      3.571000  
1 1 1 14 21 23 o 36.48000 0.6412000 36.46000 0.6964000 36.49000 1.077000  -0.2729000E-01 1.282000  
1 1 1 14 21 24 o 61.50000 0.7238000 61.29000 0.7829000 61.71000 1.218000  -0.4207000     1.448000  
1 1 1 14 21 25 o 26.14000 0.7403000 25.99000 0.8327000 26.29000 1.224000  -0.3004000     1.481000  
1 1 1 14 21 26 o 32.61000 0.6767000 32.89000 0.7409000 32.32000 1.133000  0.5619000      1.353000  
1 1 1 14 21 27 o 6.597000 1.750000  5.084000 2.147000  8.110000 2.763000  -3.026000      3.499000  
1 1 1 14 21 28 o 27.12000 0.7276000 27.12000 0.8164000 27.12000 1.205000  -0.3984000E-02 1.455000  
1 1 1 14 21 29 o 8.565000 1.685000  5.649000 2.351000  11.48000 2.415000  -5.832000      3.370000  
1 1 1 14 21 30 o 19.42000 0.9609000 19.11000 1.194000  19.72000 1.506000  -0.6115000     1.922000  
1 1 1 14 21 31 f 17.30000 1.323000  17.68000 1.263000  16.92000 2.326000  0.7567000      2.647000  
1 1 1 14 21 32 o 14.27000 1.780000  16.19000 1.487000  12.35000 3.234000  3.842000       3.560000  
1 1 1 14 21 33 o 24.61000 1.087000  23.96000 1.078000  25.27000 1.887000  -1.307000      2.173000  
1 1 1 14 21 34 o 9.089000 2.290000  9.170000 3.174000  9.008000 3.302000  0.1619000      4.580000  
1 1 1 14 21 35 o 15.95000 1.856000  13.64000 2.745000  18.26000 2.499000  -4.618000      3.712000  
1 1 1 14 22 0  o 10.55000 1.673000  10.55000 1.673000  10.55000 1.673000  0.000000       0.000000  
1 1 1 14 22 1  o 22.53000 0.5833000 22.44000 0.8315000 22.62000 0.8181000 -0.1803000     1.167000  
1 1 1 14 22 2  o 7.866000 1.438000  7.856000 2.039000  7.877000 2.027000  -0.2096000E-01 2.875000  
1 1 1 14 22 3  o 22.62000 0.6201000 23.31000 0.9142000 21.93000 0.8381000 1.375000       1.240000  
1 1 1 14 22 4  o 39.61000 0.5712000 39.30000 0.7853000 39.92000 0.8297000 -0.6199000     1.142000  
1 1 1 14 22 5  o 36.02000 0.5742000 34.73000 0.7857000 37.31000 0.8375000 -2.582000      1.148000  
1 1 1 14 22 6  o 44.86000 0.5909000 44.65000 0.8168000 45.06000 0.8541000 -0.4004000     1.182000  
1 1 1 14 22 7  o 42.77000 0.6666000 41.22000 0.7919000 44.32000 1.073000  -3.096000      1.333000  
1 1 1 14 22 8  o 24.01000 0.7968000 21.92000 1.015000  26.10000 1.229000  -4.179000      1.594000  
1 1 1 14 22 9  o 35.73000 0.6438000 36.92000 0.6960000 34.53000 1.083000  2.394000       1.288000  
1 1 1 14 22 10 o 17.66000 0.9960000 18.05000 1.116000  17.27000 1.650000  0.7809000      1.992000  
1 1 1 14 22 11 o 77.32000 0.8252000 78.54000 0.8930000 76.10000 1.388000  2.438000       1.650000  
1 1 1 14 22 12 o 23.95000 0.7513000 21.66000 0.9305000 26.25000 1.180000  -4.592000      1.503000  
1 1 1 14 22 13 o 44.25000 0.6110000 44.28000 0.6541000 44.22000 1.032000  0.6100000E-01  1.222000  
1 1 1 14 22 14 f 25.86000 0.6851000 25.93000 0.7367000 25.78000 1.155000  0.1489000      1.370000  
1 1 1 14 22 15 o 59.60000 0.7276000 59.01000 0.8476000 60.19000 1.183000  -1.184000      1.455000  
1 1 1 14 22 16 o 84.08000 0.9753000 84.06000 1.238000  84.09000 1.507000  -0.3418000E-01 1.951000  
1 1 1 14 22 17 o 37.60000 0.6967000 37.72000 0.8921000 37.47000 1.070000  0.2503000      1.393000  
1 1 1 14 22 18 o 32.68000 0.8233000 32.36000 0.8218000 33.01000 1.427000  -0.6532000     1.647000  
1 1 1 14 22 19 o 20.75000 0.8932000 21.20000 1.069000  20.29000 1.431000  0.9110000      1.786000  
1 1 1 14 22 20 o 33.75000 0.8440000 33.91000 0.8171000 33.59000 1.477000  0.3215000      1.688000  
1 1 1 14 22 21 f 36.48000 0.8025000 35.51000 0.6909000 37.45000 1.449000  -1.939000      1.605000  
1 1 1 14 22 22 o 8.079000 1.576000  6.769000 2.247000  9.388000 2.210000  -2.619000      3.151000  
1 1 1 14 22 23 o 11.86000 1.202000  11.44000 1.660000  12.27000 1.739000  -0.8295000     2.404000  
1 1 1 14 22 24 f 16.70000 0.8705000 15.93000 1.211000  17.47000 1.251000  -1.542000      1.741000  
1 1 1 14 22 25 o 19.39000 0.7866000 19.29000 1.037000  19.48000 1.183000  -0.1877000     1.573000  
1 1 1 14 22 26 o 64.24000 0.6468000 63.57000 0.7984000 64.91000 1.018000  -1.339000      1.294000  
1 1 1 14 22 27 f 23.77000 0.6665000 23.38000 0.8978000 24.16000 0.9854000 -0.7830000     1.333000  
1 1 1 14 22 28 o 22.76000 0.7696000 21.86000 0.9628000 23.66000 1.201000  -1.793000      1.539000  
1 1 1 14 22 29 o 6.470000 1.929000  5.527000 2.303000  7.413000 3.096000  -1.886000      3.858000  
1 1 1 14 22 30 o 20.05000 1.188000  20.26000 1.195000  19.84000 2.053000  0.4244000      2.375000  
1 1 1 14 22 31 o 23.32000 1.121000  23.95000 1.072000  22.69000 1.968000  1.260000       2.241000  
1 1 1 14 22 32 o 8.811000 2.226000  7.558000 2.846000  10.06000 3.423000  -2.506000      4.452000  
1 1 1 14 22 33 o 39.02000 1.076000  39.18000 1.412000  38.86000 1.623000  0.3202000      2.152000  
1 1 1 14 22 34 o 39.31000 1.080000  38.05000 1.424000  40.57000 1.623000  -2.522000      2.159000  
1 1 1 14 23 0  o 16.11000 1.349000  16.11000 1.349000  16.11000 1.349000  0.000000       0.000000  
1 1 1 14 23 1  o 40.10000 0.4978000 39.89000 0.7010000 40.30000 0.7070000 -0.4100000     0.9956000 
1 1 1 14 23 2  o 31.46000 0.6077000 30.74000 0.8744000 32.18000 0.8442000 -1.437000      1.215000  
1 1 1 14 23 3  o 33.34000 0.4994000 33.42000 0.7114000 33.25000 0.7011000 0.1730000      0.9988000 
1 1 1 14 23 4  o 11.61000 1.112000  10.82000 1.755000  12.41000 1.366000  -1.591000      2.224000  
1 1 1 14 23 5  o 12.75000 1.032000  11.75000 1.634000  13.74000 1.259000  -1.992000      2.063000  
1 1 1 14 23 6  o 30.84000 0.5412000 30.63000 0.8091000 31.06000 0.7192000 -0.4276000     1.082000  
1 1 1 14 23 7  o 25.50000 0.7466000 25.80000 1.135000  25.21000 0.9709000 0.5835000      1.493000  
1 1 1 14 23 8  o 38.91000 0.5542000 39.82000 0.7037000 38.00000 0.8563000 1.820000       1.108000  
1 1 1 14 23 9  o 52.43000 0.6771000 53.51000 0.7753000 51.35000 1.110000  2.159000       1.354000  
1 1 1 14 23 10 o 74.33000 0.8336000 74.42000 0.9550000 74.24000 1.366000  0.1833000      1.667000  
1 1 1 14 23 11 o 16.58000 1.085000  11.61000 1.684000  21.55000 1.369000  -9.933000      2.171000  
1 1 1 14 23 12 o 23.28000 0.7464000 23.66000 0.7676000 22.89000 1.280000  0.7739000      1.493000  
1 1 1 14 23 13 o 4.372000 1.388000  3.660000 1.708000  5.084000 2.188000  -1.424000      2.776000  
1 1 1 14 23 14 o 26.09000 0.6689000 26.35000 0.7207000 25.83000 1.127000  0.5227000      1.338000  
1 1 1 14 23 15 o 4.478000 1.449000  4.024000 1.856000  4.932000 2.227000  -0.9081000     2.899000  
1 1 1 14 23 16 o 31.74000 0.6950000 31.20000 0.9116000 32.27000 1.049000  -1.066000      1.390000  
1 1 1 14 23 17 o 33.85000 0.6607000 34.09000 0.7902000 33.62000 1.059000  0.4697000      1.321000  
1 1 1 14 23 18 o 48.06000 0.6748000 46.88000 0.7952000 49.24000 1.090000  -2.362000      1.350000  
1 1 1 14 23 19 o 15.10000 1.434000  14.03000 1.754000  16.16000 2.268000  -2.122000      2.868000  
1 1 1 14 23 20 o 15.54000 1.437000  16.65000 1.097000  14.43000 2.656000  2.221000       2.873000  
1 1 1 14 23 21 o 15.96000 1.063000  15.71000 1.216000  16.22000 1.743000  -0.5101000     2.125000  
1 1 1 14 23 22 o 47.34000 0.6370000 46.75000 0.7168000 47.93000 1.053000  -1.181000      1.274000  
1 1 1 14 23 23 o 27.40000 0.6186000 26.99000 0.8181000 27.82000 0.9280000 -0.8298000     1.237000  
1 1 1 14 23 24 o 6.878000 1.661000  6.400000 2.286000  7.357000 2.409000  -0.9570000     3.321000  
1 1 1 14 23 25 o 27.79000 0.6060000 27.43000 0.8059000 28.15000 0.9053000 -0.7136000     1.212000  
1 1 1 14 23 26 o 9.043000 1.658000  7.293000 2.320000  10.79000 2.370000  -3.500000      3.317000  
1 1 1 14 23 27 o 9.615000 1.598000  7.667000 2.339000  11.56000 2.179000  -3.897000      3.197000  
1 1 1 14 23 28 o 8.295000 2.041000  8.352000 2.473000  8.237000 3.248000  0.1150000      4.082000  
1 1 1 14 23 29 o 7.881000 2.030000  7.833000 2.483000  7.930000 3.213000  -0.9664000E-01 4.060000  
1 1 1 14 23 30 o 15.03000 1.559000  14.10000 1.647000  15.96000 2.649000  -1.861000      3.119000  
1 1 1 14 23 31 o 35.59000 0.9414000 36.59000 0.8934000 34.58000 1.657000  2.009000       1.883000  
1 1 1 14 23 32 f 20.91000 1.461000  21.06000 1.870000  20.76000 2.246000  0.3038000      2.923000  
1 1 1 14 23 33 o 23.76000 1.373000  25.86000 1.624000  21.65000 2.213000  4.211000       2.745000  
1 1 1 14 24 0  o 55.51000 0.8936000 55.51000 0.8936000 55.51000 0.8936000 0.000000       0.000000  
1 1 1 14 24 1  o 4.561000 1.458000  4.646000 2.079000  4.476000 2.044000  0.1700000      2.915000  
1 1 1 14 24 2  o 5.092000 1.424000  4.158000 1.871000  6.026000 2.148000  -1.868000      2.849000  
1 1 1 14 24 3  o 19.19000 0.6641000 20.14000 0.9089000 18.25000 0.9686000 1.890000       1.328000  
1 1 1 14 24 4  o 20.13000 0.6386000 19.78000 0.9191000 20.48000 0.8868000 -0.6980000     1.277000  
1 1 1 14 24 5  o 13.83000 0.9488000 12.58000 1.517000  15.08000 1.141000  -2.499000      1.898000  
1 1 1 14 24 6  o 52.61000 0.5805000 53.37000 0.8781000 51.84000 0.7594000 1.530000       1.161000  
1 1 1 14 24 7  o 41.51000 0.5675000 42.74000 0.8129000 40.27000 0.7920000 2.470000       1.135000  
1 1 1 14 24 8  o 31.22000 0.5990000 31.21000 0.8313000 31.22000 0.8626000 -0.1326000E-01 1.198000  
1 1 1 14 24 9  o 16.04000 0.8885000 16.03000 1.123000  16.06000 1.377000  -0.2998000E-01 1.777000  
1 1 1 14 24 10 o 28.22000 0.6995000 28.51000 0.7598000 27.93000 1.175000  0.5839000      1.399000  
1 1 1 14 24 11 o 7.412000 1.757000  6.434000 2.164000  8.389000 2.768000  -1.954000      3.514000  
1 1 1 14 24 12 o 31.01000 0.6629000 31.39000 0.7268000 30.63000 1.109000  0.7611000      1.326000  
1 1 1 14 24 13 o 35.63000 0.5367000 35.82000 0.6685000 35.44000 0.8398000 0.3797000      1.073000  
1 1 1 14 24 14 o 22.31000 0.6937000 23.73000 0.8584000 20.89000 1.090000  2.839000       1.387000  
1 1 1 14 24 15 o 36.54000 0.7261000 37.77000 0.9972000 35.31000 1.056000  2.461000       1.452000  
1 1 1 14 24 16 o 47.60000 0.6716000 46.19000 0.7777000 49.00000 1.095000  -2.808000      1.343000  
1 1 1 14 24 17 o 21.39000 0.8894000 21.52000 1.089000  21.25000 1.406000  0.2703000      1.779000  
1 1 1 14 24 18 o 16.02000 1.538000  18.20000 1.232000  13.83000 2.819000  4.370000       3.076000  
1 1 1 14 24 19 o 48.95000 0.6625000 48.54000 0.7012000 49.36000 1.124000  -0.8231000     1.325000  
1 1 1 14 24 20 o 14.37000 1.176000  14.49000 1.217000  14.26000 2.014000  0.2242000      2.353000  
1 1 1 14 24 21 o 48.50000 0.5690000 47.59000 0.7052000 49.40000 0.8931000 -1.814000      1.138000  
1 1 1 14 24 22 o 21.84000 0.8174000 21.66000 1.255000  22.02000 1.047000  -0.3584000     1.635000  
1 1 1 14 24 23 o 17.49000 0.9913000 17.25000 1.256000  17.74000 1.534000  -0.4995000     1.983000  
1 1 1 14 24 24 o 22.54000 0.7875000 22.74000 0.9300000 22.35000 1.271000  0.3887000      1.575000  
1 1 1 14 24 25 o 20.50000 1.180000  20.50000 1.180000  ?        ?         ?              ?         
1 1 1 14 24 26 o 28.30000 0.9930000 28.42000 0.9596000 28.17000 1.739000  0.2469000      1.986000  
1 1 1 14 24 27 o 32.90000 0.9573000 32.79000 0.9114000 33.01000 1.684000  -0.2198000     1.915000  
1 1 1 14 24 28 o 7.021000 2.036000  6.200000 2.448000  7.842000 3.253000  -1.642000      4.071000  
1 1 1 14 24 29 o 22.56000 1.183000  23.28000 1.094000  21.85000 2.098000  1.427000       2.367000  
1 1 1 14 24 30 o 8.597000 2.142000  6.541000 2.586000  10.65000 3.415000  -4.111000      4.284000  
1 1 1 14 24 31 o 6.419000 2.045000  5.771000 2.666000  7.067000 3.101000  -1.296000      4.089000  
1 1 1 14 24 32 o 14.67000 3.179000  ?        ?         14.67000 3.179000  ?              ?         
1 1 1 14 25 0  f 26.86000 0.7651000 26.86000 0.7651000 26.86000 0.7651000 0.000000       0.000000  
1 1 1 14 25 1  o 17.36000 0.7190000 17.92000 0.9825000 16.81000 1.050000  1.118000       1.438000  
1 1 1 14 25 2  o 16.46000 0.8053000 14.68000 1.279000  18.25000 0.9795000 -3.567000      1.611000  
1 1 1 14 25 3  o 34.40000 0.5008000 34.41000 0.7105000 34.39000 0.7060000 0.1590000E-01  1.002000  
1 1 1 14 25 4  o 9.550000 1.291000  7.899000 2.089000  11.20000 1.518000  -3.303000      2.583000  
1 1 1 14 25 5  o 6.471000 1.517000  6.902000 2.176000  6.040000 2.116000  0.8627000      3.035000  
1 1 1 14 25 6  o 29.93000 0.5549000 29.98000 0.8432000 29.88000 0.7217000 0.1039000      1.110000  
1 1 1 14 25 7  o 17.69000 0.7708000 17.72000 1.160000  17.66000 1.016000  0.5577000E-01  1.542000  
1 1 1 14 25 8  o 16.12000 0.8298000 17.09000 1.175000  15.15000 1.172000  1.942000       1.660000  
1 1 1 14 25 9  o 28.82000 0.5674000 29.31000 0.8391000 28.32000 0.7638000 0.9905000      1.135000  
1 1 1 14 25 10 o 30.76000 0.6935000 31.56000 0.7519000 29.97000 1.166000  1.589000       1.387000  
1 1 1 14 25 11 o 41.14000 0.6488000 41.58000 0.7232000 40.71000 1.077000  0.8702000      1.298000  
1 1 1 14 25 12 o 28.94000 0.6984000 27.85000 0.7873000 30.03000 1.154000  -2.189000      1.397000  
1 1 1 14 25 13 f 9.834000 1.501000  10.77000 1.890000  8.897000 2.333000  1.873000       3.002000  
1 1 1 14 25 14 f 26.42000 0.6957000 27.02000 0.9767000 25.82000 0.9910000 1.201000       1.391000  
1 1 1 14 25 15 o 10.80000 1.673000  10.13000 2.692000  11.48000 1.988000  -1.353000      3.346000  
1 1 1 14 25 16 o 5.281000 1.582000  6.412000 2.387000  4.151000 2.075000  2.260000       3.163000  
1 1 1 14 25 17 o 61.42000 0.9413000 59.53000 0.7601000 63.31000 1.722000  -3.780000      1.883000  
1 1 1 14 25 18 o 15.49000 1.110000  16.51000 1.075000  14.46000 1.942000  2.051000       2.220000  
1 1 1 14 25 19 f 7.654000 1.678000  8.285000 2.044000  7.024000 2.661000  1.261000       3.356000  
1 1 1 14 25 20 f 5.012000 1.555000  3.841000 1.786000  6.183000 2.546000  -2.342000      3.109000  
1 1 1 14 25 21 o 17.78000 0.9479000 17.73000 1.058000  17.84000 1.573000  -0.1113000     1.896000  
1 1 1 14 25 22 o 20.63000 0.8439000 20.78000 0.9765000 20.47000 1.377000  0.3092000      1.688000  
1 1 1 14 25 23 o 47.73000 0.9200000 47.19000 0.8694000 48.26000 1.622000  -1.071000      1.840000  
1 1 1 14 25 24 o 14.42000 1.708000  14.02000 1.639000  14.83000 2.997000  -0.8100000     3.416000  
1 1 1 14 25 25 o 33.36000 0.9666000 34.48000 0.8950000 32.24000 1.714000  2.238000       1.933000  
1 1 1 14 25 26 o 13.92000 2.037000  14.81000 2.512000  13.03000 3.206000  1.777000       4.073000  
1 1 1 14 25 27 o 26.46000 1.141000  28.59000 1.099000  24.34000 2.000000  4.255000       2.282000  
1 1 1 14 25 28 o 34.29000 0.9915000 34.84000 0.8958000 33.75000 1.769000  1.087000       1.983000  
1 1 1 14 25 29 o 26.99000 1.625000  26.99000 1.625000  ?        ?         ?              ?         
1 1 1 14 25 30 o 16.41000 1.979000  17.68000 2.333000  15.14000 3.196000  2.546000       3.957000  
1 1 1 14 25 31 o 30.17000 1.877000  ?        ?         30.17000 1.877000  ?              ?         
1 1 1 14 26 0  o 18.18000 1.006000  18.18000 1.006000  18.18000 1.006000  0.000000       0.000000  
1 1 1 14 26 1  o 8.209000 1.507000  10.55000 2.079000  5.865000 2.181000  4.687000       3.013000  
1 1 1 14 26 2  o 14.46000 0.9386000 15.52000 1.302000  13.39000 1.353000  2.129000       1.877000  
1 1 1 14 26 3  o 56.87000 0.5706000 56.56000 0.8070000 57.17000 0.8069000 -0.6096000     1.141000  
1 1 1 14 26 4  o 8.895000 1.549000  10.49000 1.802000  7.299000 2.520000  3.192000       3.098000  
1 1 1 14 26 5  o 33.85000 0.5206000 34.29000 0.7406000 33.41000 0.7318000 0.8803000      1.041000  
1 1 1 14 26 6  o 30.26000 0.5753000 29.68000 0.8692000 30.84000 0.7540000 -1.162000      1.151000  
1 1 1 14 26 7  o 53.38000 0.6985000 51.66000 1.041000  55.10000 0.9317000 -3.440000      1.397000  
1 1 1 14 26 8  o 29.05000 0.6815000 28.00000 1.122000  30.11000 0.7742000 -2.114000      1.363000  
1 1 1 14 26 9  o 45.65000 0.5672000 46.64000 0.8546000 44.66000 0.7459000 1.983000       1.134000  
1 1 1 14 26 10 o 50.24000 0.6063000 51.85000 0.9386000 48.63000 0.7677000 3.215000       1.213000  
1 1 1 14 26 11 o 23.81000 0.8461000 23.86000 0.9746000 23.75000 1.383000  0.1083000      1.692000  
1 1 1 14 26 12 o 13.11000 1.466000  14.21000 1.539000  12.01000 2.496000  2.195000       2.932000  
1 1 1 14 26 13 o 7.596000 1.877000  6.661000 2.450000  8.532000 2.844000  -1.871000      3.754000  
1 1 1 14 26 14 o 9.235000 1.690000  9.848000 2.359000  8.623000 2.420000  1.225000       3.380000  
1 1 1 14 26 15 o 14.34000 1.109000  15.17000 1.544000  13.52000 1.593000  1.641000       2.218000  
1 1 1 14 26 16 o 7.004000 1.674000  7.638000 2.213000  6.371000 2.512000  1.266000       3.348000  
1 1 1 14 26 17 o 21.19000 0.8467000 21.44000 0.9281000 20.94000 1.416000  0.4967000      1.693000  
1 1 1 14 26 18 f 41.06000 0.8839000 41.04000 0.7420000 41.09000 1.605000  -0.4758000E-01 1.768000  
1 1 1 14 26 19 o 27.06000 1.056000  28.45000 0.8130000 25.66000 1.948000  2.787000       2.111000  
1 1 1 14 26 20 f 25.02000 1.058000  24.16000 0.9609000 25.89000 1.884000  -1.728000      2.115000  
1 1 1 14 26 21 o 32.46000 0.9434000 32.84000 0.8444000 32.09000 1.687000  0.7552000      1.887000  
1 1 1 14 26 22 o 5.866000 1.816000  5.595000 2.251000  6.137000 2.850000  -0.5416000     3.632000  
1 1 1 14 26 23 o 20.17000 1.291000  20.88000 1.045000  19.46000 2.361000  1.416000       2.582000  
1 1 1 14 26 24 o 22.78000 1.167000  23.61000 0.9975000 21.95000 2.111000  1.663000       2.334000  
1 1 1 14 26 25 o 7.612000 1.864000  8.936000 2.327000  6.289000 2.913000  2.647000       3.729000  
1 1 1 14 26 26 o 46.42000 0.9358000 45.71000 0.8982000 47.12000 1.642000  -1.407000      1.872000  
1 1 1 14 26 27 o 29.51000 1.049000  29.08000 0.9957000 29.94000 1.847000  -0.8652000     2.099000  
1 1 1 14 26 28 o 8.115000 2.299000  9.100000 3.329000  7.130000 3.171000  1.970000       4.597000  
1 1 1 14 26 29 f 33.12000 1.817000  ?        ?         33.12000 1.817000  ?              ?         
1 1 1 14 27 0  o 14.96000 1.238000  14.96000 1.238000  14.96000 1.238000  0.000000       0.000000  
1 1 1 14 27 1  f 28.63000 0.5481000 28.56000 0.7788000 28.70000 0.7714000 -0.1403000     1.096000  
1 1 1 14 27 2  o 37.50000 0.5105000 37.30000 0.7239000 37.69000 0.7201000 -0.3875000     1.021000  
1 1 1 14 27 3  o 9.514000 1.365000  8.586000 2.082000  10.44000 1.768000  -1.856000      2.731000  
1 1 1 14 27 4  o 13.62000 0.9651000 13.58000 1.385000  13.66000 1.345000  -0.7891000E-01 1.930000  
1 1 1 14 27 5  o 25.94000 0.5801000 26.41000 0.8228000 25.46000 0.8179000 0.9481000      1.160000  
1 1 1 14 27 6  o 9.838000 1.355000  10.12000 1.858000  9.555000 1.974000  0.5656000      2.711000  
1 1 1 14 27 7  o 31.49000 0.5377000 31.66000 0.7656000 31.32000 0.7552000 0.3398000      1.075000  
1 1 1 14 27 8  o 35.68000 0.6947000 36.59000 1.075000  34.77000 0.8807000 1.829000       1.389000  
1 1 1 14 27 9  o 22.92000 0.6602000 23.01000 0.9699000 22.82000 0.8959000 0.1885000      1.320000  
1 1 1 14 27 10 o 9.467000 1.535000  10.09000 2.269000  8.840000 2.066000  1.253000       3.069000  
1 1 1 14 27 11 o 13.50000 1.285000  13.36000 1.973000  13.63000 1.647000  -0.2716000     2.570000  
1 1 1 14 27 12 o 21.04000 0.9496000 20.23000 1.198000  21.84000 1.474000  -1.602000      1.899000  
1 1 1 14 27 13 o 12.17000 1.585000  11.46000 2.097000  12.87000 2.377000  -1.410000      3.170000  
1 1 1 14 27 14 o 9.177000 1.572000  6.099000 2.266000  12.25000 2.180000  -6.156000      3.145000  
1 1 1 14 27 15 o 12.61000 1.388000  14.03000 1.334000  11.20000 2.435000  2.831000       2.776000  
1 1 1 14 27 16 o 32.84000 0.5921000 33.81000 0.7635000 31.87000 0.9052000 1.941000       1.184000  
1 1 1 14 27 17 o 6.408000 1.778000  5.491000 2.264000  7.325000 2.742000  -1.834000      3.556000  
1 1 1 14 27 18 o 7.772000 1.814000  6.320000 2.360000  9.224000 2.754000  -2.904000      3.627000  
1 1 1 14 27 19 o 34.94000 0.9184000 34.07000 0.8457000 35.82000 1.631000  -1.745000      1.837000  
1 1 1 14 27 20 f 22.15000 1.220000  23.55000 0.9741000 20.76000 2.237000  2.785000       2.440000  
1 1 1 14 27 21 o 7.122000 2.031000  5.624000 2.270000  8.619000 3.369000  -2.994000      4.062000  
1 1 1 14 27 22 o 25.94000 1.084000  25.52000 0.9518000 26.36000 1.948000  -0.8468000     2.168000  
1 1 1 14 27 23 o 31.92000 0.9888000 31.65000 0.8733000 32.19000 1.774000  -0.5467000     1.978000  
1 1 1 14 27 24 o 12.80000 1.902000  13.06000 1.639000  12.54000 3.433000  0.5126000      3.804000  
1 1 1 14 27 25 o 9.623000 2.114000  9.376000 2.271000  9.870000 3.565000  -0.4937000     4.227000  
1 1 1 14 27 26 o 17.37000 1.532000  16.20000 1.568000  18.54000 2.632000  -2.346000      3.064000  
1 1 1 14 27 27 o 7.207000 2.204000  7.630000 3.157000  6.785000 3.075000  0.8451000      4.408000  
1 1 1 14 27 28 o 12.79000 3.501000  ?        ?         12.79000 3.501000  ?              ?         
1 1 1 14 28 0  o 20.43000 0.9512000 20.43000 0.9512000 20.43000 0.9512000 0.000000       0.000000  
1 1 1 14 28 1  o 27.31000 0.5600000 27.30000 0.7983000 27.32000 0.7856000 -0.1462000E-01 1.120000  
1 1 1 14 28 2  o 18.63000 0.7204000 18.51000 1.028000  18.75000 1.010000  -0.2400000     1.441000  
1 1 1 14 28 3  o 32.89000 0.5278000 32.52000 0.7587000 33.25000 0.7339000 -0.7335000     1.056000  
1 1 1 14 28 4  o 11.51000 1.154000  10.81000 1.748000  12.21000 1.507000  -1.400000      2.308000  
1 1 1 14 28 5  o 28.66000 0.5539000 28.56000 0.7910000 28.76000 0.7755000 -0.1980000     1.108000  
1 1 1 14 28 6  o 31.86000 0.5947000 30.92000 0.7736000 32.81000 0.9034000 -1.892000      1.189000  
1 1 1 14 28 7  o 24.35000 0.6036000 24.90000 0.8469000 23.81000 0.8603000 1.098000       1.207000  
1 1 1 14 28 8  o 26.19000 0.6640000 25.76000 1.046000  26.62000 0.8180000 -0.8617000     1.328000  
1 1 1 14 28 9  o 13.62000 1.172000  13.89000 1.735000  13.35000 1.577000  0.5360000      2.344000  
1 1 1 14 28 10 o 31.45000 0.6658000 31.78000 1.087000  31.11000 0.7688000 0.6703000      1.332000  
1 1 1 14 28 11 o 41.42000 0.7100000 41.45000 1.203000  41.38000 0.7544000 0.6929000E-01  1.420000  
1 1 1 14 28 12 o 27.08000 0.8502000 27.42000 1.047000  26.74000 1.340000  0.6840000      1.700000  
1 1 1 14 28 13 o 21.25000 1.166000  21.50000 0.9952000 21.01000 2.108000  0.4945000      2.331000  
1 1 1 14 28 14 o 26.46000 0.8350000 26.41000 0.9592000 26.52000 1.367000  -0.1056000     1.670000  
1 1 1 14 28 15 o 14.48000 1.831000  16.82000 1.334000  12.14000 3.411000  4.679000       3.663000  
1 1 1 14 28 16 o 25.38000 1.098000  24.93000 0.9755000 25.84000 1.967000  -0.9085000     2.196000  
1 1 1 14 28 17 o 6.184000 1.913000  5.573000 2.290000  6.795000 3.064000  -1.222000      3.825000  
1 1 1 14 28 18 o 22.16000 1.204000  22.75000 1.017000  21.56000 2.183000  1.190000       2.408000  
1 1 1 14 28 19 o 9.493000 2.069000  8.839000 2.274000  10.15000 3.456000  -1.309000      4.137000  
1 1 1 14 28 20 o 7.782000 2.008000  7.787000 2.402000  7.777000 3.220000  0.9554000E-02  4.017000  
1 1 1 14 28 21 o 14.73000 1.718000  15.23000 1.423000  14.23000 3.127000  1.002000       3.436000  
1 1 1 14 28 22 o 12.46000 1.926000  14.24000 1.553000  10.69000 3.525000  3.557000       3.852000  
1 1 1 14 28 23 o 14.29000 1.861000  15.80000 1.430000  12.78000 3.436000  3.021000       3.722000  
1 1 1 14 28 24 o 9.711000 2.170000  8.222000 2.453000  11.20000 3.579000  -2.979000      4.339000  
1 1 1 14 28 25 o 18.39000 1.575000  19.15000 1.329000  17.63000 2.855000  1.520000       3.149000  
1 1 1 14 28 26 o 5.826000 1.899000  5.619000 2.537000  6.033000 2.827000  -0.4140000     3.799000  
1 1 1 14 28 27 o 19.72000 2.477000  ?        ?         19.72000 2.477000  ?              ?         
1 1 1 14 29 0  o 5.470000 2.722000  5.470000 2.722000  5.470000 2.722000  0.000000       0.000000  
1 1 1 14 29 1  o 21.53000 0.6644000 20.85000 0.9688000 22.21000 0.9096000 -1.364000      1.329000  
1 1 1 14 29 2  o 9.285000 1.434000  9.973000 1.930000  8.596000 2.123000  1.377000       2.869000  
1 1 1 14 29 3  o 32.00000 0.5402000 31.86000 0.7763000 32.14000 0.7515000 -0.2799000     1.080000  
1 1 1 14 29 4  o 21.12000 0.6818000 20.74000 0.9856000 21.50000 0.9425000 -0.7580000     1.364000  
1 1 1 14 29 5  o 34.20000 0.5316000 34.13000 0.7569000 34.26000 0.7466000 -0.1275000     1.063000  
1 1 1 14 29 6  o 18.79000 0.7449000 18.38000 1.071000  19.20000 1.035000  -0.8170000     1.490000  
1 1 1 14 29 7  o 26.33000 0.6231000 26.89000 0.9227000 25.78000 0.8378000 1.110000       1.246000  
1 1 1 14 29 8  o 12.82000 1.141000  12.48000 1.749000  13.17000 1.467000  -0.6860000     2.283000  
1 1 1 14 29 9  o 13.43000 1.345000  14.29000 1.922000  12.57000 1.882000  1.716000       2.690000  
1 1 1 14 29 10 o 8.743000 2.191000  9.110000 3.584000  8.375000 2.521000  0.7350000      4.382000  
1 1 1 14 29 11 o 29.71000 0.8242000 30.54000 1.182000  28.87000 1.149000  1.665000       1.648000  
1 1 1 14 29 12 o 12.80000 1.772000  14.66000 1.534000  10.93000 3.194000  3.739000       3.544000  
1 1 1 14 29 13 o 16.16000 1.702000  17.14000 1.310000  15.19000 3.141000  1.945000       3.403000  
1 1 1 14 29 14 o 20.91000 1.267000  20.65000 1.098000  21.18000 2.285000  -0.5369000     2.535000  
1 1 1 14 29 15 o 23.56000 1.132000  23.73000 1.016000  23.40000 2.024000  0.3291000      2.265000  
1 1 1 14 29 16 f 19.43000 1.447000  21.02000 1.088000  17.85000 2.681000  3.171000       2.894000  
1 1 1 14 29 17 o 24.20000 1.138000  24.28000 0.9925000 24.11000 2.049000  0.1733000      2.277000  
1 1 1 14 29 18 o 11.82000 1.935000  12.65000 1.738000  10.99000 3.458000  1.657000       3.870000  
1 1 1 14 29 19 o 11.38000 1.976000  12.79000 1.740000  9.966000 3.548000  2.829000       3.952000  
1 1 1 14 29 20 o 19.54000 1.319000  18.51000 1.264000  20.58000 2.316000  -2.070000      2.638000  
1 1 1 14 29 21 o 18.07000 1.466000  17.52000 1.354000  18.61000 2.601000  -1.091000      2.932000  
1 1 1 14 29 22 o 18.95000 1.485000  20.45000 1.187000  17.44000 2.723000  3.014000       2.971000  
1 1 1 14 29 23 o 15.52000 1.683000  14.48000 1.555000  16.57000 2.985000  -2.088000      3.366000  
1 1 1 14 29 24 o 9.472000 2.281000  9.947000 2.962000  8.996000 3.470000  0.9507000      4.562000  
1 1 1 14 29 25 o 20.01000 1.531000  20.68000 1.665000  19.34000 2.569000  1.345000       3.062000  
1 1 1 14 30 0  o 23.65000 0.8774000 23.65000 0.8774000 23.65000 0.8774000 0.000000       0.000000  
1 1 1 14 30 1  o 8.766000 1.502000  8.797000 2.125000  8.735000 2.122000  0.6206000E-01  3.003000  
1 1 1 14 30 2  o 31.68000 0.5419000 31.94000 0.7698000 31.41000 0.7630000 0.5269000      1.084000  
1 1 1 14 30 3  o 30.58000 0.5522000 30.18000 0.8013000 30.98000 0.7600000 -0.7977000     1.104000  
1 1 1 14 30 4  o 12.69000 1.085000  12.43000 1.618000  12.95000 1.445000  -0.5145000     2.169000  
1 1 1 14 30 5  o 7.363000 1.687000  7.856000 2.305000  6.869000 2.463000  0.9868000      3.373000  
1 1 1 14 30 6  f 12.16000 1.341000  13.28000 1.721000  11.05000 2.057000  2.234000       2.682000  
1 1 1 14 30 7  f 18.55000 0.8939000 18.01000 1.305000  19.10000 1.222000  -1.081000      1.788000  
1 1 1 14 30 8  o 25.31000 0.9096000 26.45000 1.465000  24.17000 1.079000  2.277000       1.819000  
1 1 1 14 30 9  o 23.28000 0.8294000 24.05000 1.212000  22.51000 1.132000  1.542000       1.659000  
1 1 1 14 30 10 o 22.47000 0.8697000 24.05000 1.026000  20.90000 1.404000  3.151000       1.739000  
1 1 1 14 30 11 o 11.33000 1.842000  10.86000 2.025000  11.80000 3.078000  -0.9428000     3.684000  
1 1 1 14 30 12 o 12.00000 1.524000  12.11000 1.784000  11.90000 2.471000  0.2141000      3.048000  
1 1 1 14 30 13 f 39.58000 0.7080000 39.73000 0.8625000 39.43000 1.123000  0.2977000      1.416000  
1 1 1 14 30 14 o 15.84000 1.839000  17.79000 1.292000  13.89000 3.442000  3.900000       3.677000  
1 1 1 14 30 15 o 16.98000 1.440000  14.46000 1.550000  19.51000 2.427000  -5.050000      2.880000  
1 1 1 14 30 16 o 26.91000 1.078000  26.85000 0.9512000 26.97000 1.935000  -0.1187000     2.156000  
1 1 1 14 30 17 o 5.650000 1.855000  4.160000 1.959000  7.140000 3.151000  -2.980000      3.710000  
1 1 1 14 30 18 o 8.406000 2.030000  8.532000 2.341000  8.281000 3.316000  0.2501000      4.059000  
1 1 1 14 30 19 o 31.25000 0.9797000 31.57000 0.9031000 30.92000 1.739000  0.6542000      1.959000  
1 1 1 14 30 20 o 14.88000 1.760000  15.77000 1.449000  14.00000 3.209000  1.776000       3.520000  
1 1 1 14 30 21 o 8.744000 2.127000  6.326000 2.408000  11.16000 3.507000  -4.837000      4.254000  
1 1 1 14 30 22 o 11.41000 2.060000  12.11000 2.095000  10.70000 3.547000  1.413000       4.120000  
1 1 1 14 30 23 o 13.82000 2.137000  15.00000 2.436000  12.63000 3.512000  2.373000       4.274000  
1 1 1 14 30 24 o 14.63000 3.361000  ?        ?         14.63000 3.361000  ?              ?         
1 1 1 14 31 0  o 22.82000 0.9765000 22.82000 0.9765000 22.82000 0.9765000 0.000000       0.000000  
1 1 1 14 31 1  f 16.97000 0.9461000 17.12000 1.246000  16.81000 1.424000  0.3047000      1.892000  
1 1 1 14 31 2  o 20.80000 0.7926000 20.77000 1.037000  20.84000 1.199000  -0.6498000E-01 1.585000  
1 1 1 14 31 3  f 14.55000 1.089000  15.10000 1.343000  13.99000 1.713000  1.115000       2.177000  
1 1 1 14 31 4  o 5.227000 1.577000  4.230000 1.982000  6.224000 2.454000  -1.994000      3.154000  
1 1 1 14 31 5  o 4.661000 1.522000  4.573000 2.140000  4.748000 2.164000  -0.1755000     3.044000  
1 1 1 14 31 6  o 32.52000 0.6173000 33.10000 0.8238000 31.93000 0.9197000 1.165000       1.235000  
1 1 1 14 31 7  o 6.449000 1.920000  7.417000 3.040000  5.481000 2.345000  1.936000       3.839000  
1 1 1 14 31 8  o 13.31000 1.395000  12.49000 2.195000  14.12000 1.723000  -1.634000      2.790000  
1 1 1 14 31 9  f 26.36000 0.7699000 25.70000 0.9857000 27.03000 1.183000  -1.334000      1.540000  
1 1 1 14 31 10 o 22.04000 1.115000  23.19000 1.043000  20.90000 1.971000  2.290000       2.230000  
1 1 1 14 31 11 o 13.08000 1.504000  13.51000 1.675000  12.64000 2.499000  0.8716000      3.008000  
1 1 1 14 31 12 o 47.02000 0.7162000 47.57000 0.8908000 46.48000 1.122000  1.096000       1.432000  
1 1 1 14 31 13 o 7.596000 2.122000  6.482000 2.455000  8.710000 3.461000  -2.228000      4.243000  
1 1 1 14 31 14 o 14.36000 1.848000  16.02000 1.435000  12.71000 3.407000  3.305000       3.696000  
1 1 1 14 31 15 o 16.66000 1.571000  16.76000 1.337000  16.57000 2.843000  0.1925000      3.142000  
1 1 1 14 31 16 o 9.242000 1.979000  10.24000 2.114000  8.245000 3.346000  1.995000       3.958000  
1 1 1 14 31 17 o 12.79000 1.849000  11.43000 1.940000  14.16000 3.149000  -2.733000      3.699000  
1 1 1 14 31 18 f 6.172000 1.926000  4.850000 2.161000  7.495000 3.190000  -2.645000      3.853000  
1 1 1 14 31 19 o 36.82000 0.9414000 36.80000 0.8731000 36.85000 1.668000  -0.4165000E-01 1.883000  
1 1 1 14 31 20 o 11.46000 2.027000  9.820000 2.253000  13.10000 3.371000  -3.278000      4.055000  
1 1 1 14 31 21 o 8.214000 2.072000  8.620000 2.548000  7.809000 3.268000  0.8113000      4.144000  
1 1 1 14 31 22 o 10.39000 2.353000  10.80000 3.089000  9.981000 3.552000  0.8190000      4.707000  
1 1 1 14 31 23 o 19.49000 2.528000  ?        ?         19.49000 2.528000  ?              ?         
1 1 1 14 32 0  o 16.48000 1.494000  16.48000 1.494000  16.48000 1.494000  0.000000       0.000000  
1 1 1 14 32 1  o 18.99000 1.015000  19.62000 1.494000  18.35000 1.375000  1.273000       2.031000  
1 1 1 14 32 2  o 24.90000 0.7506000 26.48000 1.027000  23.33000 1.095000  3.156000       1.501000  
1 1 1 14 32 3  o 6.102000 1.759000  6.067000 2.544000  6.137000 2.429000  -0.7010000E-01 3.518000  
1 1 1 14 32 4  o 15.38000 1.062000  15.96000 1.411000  14.80000 1.589000  1.167000       2.125000  
1 1 1 14 32 5  o 14.92000 1.138000  15.79000 1.583000  14.05000 1.637000  1.737000       2.277000  
1 1 1 14 32 6  o 7.041000 1.915000  9.548000 3.219000  4.533000 2.076000  5.016000       3.830000  
1 1 1 14 32 7  o 9.784000 1.725000  10.22000 2.502000  9.347000 2.375000  0.8736000      3.450000  
1 1 1 14 32 8  o 17.98000 1.372000  19.36000 1.203000  16.60000 2.466000  2.760000       2.744000  
1 1 1 14 32 9  o 22.47000 0.9049000 23.29000 1.032000  21.65000 1.486000  1.641000       1.810000  
1 1 1 14 32 10 o 14.69000 1.863000  15.37000 1.457000  14.01000 3.429000  1.361000       3.726000  
1 1 1 14 32 11 o 14.92000 1.787000  15.54000 1.443000  14.29000 3.270000  1.248000       3.574000  
1 1 1 14 32 12 o 26.72000 1.071000  26.71000 0.9498000 26.73000 1.919000  -0.1515000E-01 2.141000  
1 1 1 14 32 13 o 7.836000 1.975000  8.470000 2.383000  7.202000 3.151000  1.268000       3.950000  
1 1 1 14 32 14 o 24.78000 1.132000  25.98000 0.9661000 23.58000 2.047000  2.391000       2.263000  
1 1 1 14 32 15 o 11.58000 1.887000  14.03000 1.599000  9.122000 3.419000  4.907000       3.774000  
1 1 1 14 32 16 o 29.92000 0.9797000 29.51000 0.9134000 30.33000 1.733000  -0.8150000     1.959000  
1 1 1 14 32 17 o 4.882000 1.639000  4.487000 2.060000  5.276000 2.549000  -0.7883000     3.277000  
1 1 1 14 32 18 o 13.72000 1.836000  13.67000 1.654000  13.77000 3.279000  -0.9531000E-01 3.672000  
1 1 1 14 32 19 o 20.68000 1.305000  20.53000 1.300000  20.83000 2.264000  -0.2969000     2.611000  
1 1 1 14 32 20 o 8.406000 2.302000  8.287000 3.112000  8.525000 3.392000  -0.2387000     4.603000  
1 1 1 14 32 21 o 10.69000 3.484000  ?        ?         10.69000 3.484000  ?              ?         
1 1 1 14 33 0  o 11.39000 2.248000  11.39000 2.248000  11.39000 2.248000  0.000000       0.000000  
1 1 1 14 33 1  o 5.039000 1.575000  4.815000 2.182000  5.264000 2.273000  -0.4488000     3.150000  
1 1 1 14 33 2  o 15.70000 1.206000  18.42000 1.626000  12.99000 1.781000  5.428000       2.411000  
1 1 1 14 33 3  o 22.53000 0.9801000 22.13000 1.456000  22.93000 1.312000  -0.8018000     1.960000  
1 1 1 14 33 4  o 21.24000 1.027000  20.98000 1.485000  21.49000 1.419000  -0.5041000     2.054000  
1 1 1 14 33 5  o 9.760000 2.037000  8.547000 3.462000  10.97000 2.146000  -2.425000      4.073000  
1 1 1 14 33 6  o 16.32000 1.798000  16.32000 1.798000  ?        ?         ?              ?         
1 1 1 14 33 7  o 23.66000 1.296000  23.66000 1.296000  ?        ?         ?              ?         
1 1 1 14 33 8  o 7.035000 2.091000  5.747000 2.357000  8.322000 3.454000  -2.575000      4.181000  
1 1 1 14 33 9  o 26.08000 1.146000  27.67000 0.9452000 24.49000 2.088000  3.186000       2.292000  
1 1 1 14 33 10 o 17.84000 1.476000  17.56000 1.312000  18.13000 2.646000  -0.5752000     2.953000  
1 1 1 14 33 11 o 6.063000 1.913000  4.667000 2.115000  7.458000 3.190000  -2.791000      3.827000  
1 1 1 14 33 12 o 6.364000 1.789000  7.322000 2.465000  5.406000 2.594000  1.916000       3.578000  
1 1 1 14 33 13 o 25.48000 1.096000  26.69000 0.9609000 24.27000 1.970000  2.419000       2.192000  
1 1 1 14 33 14 o 19.92000 1.226000  17.85000 1.283000  21.99000 2.090000  -4.136000      2.453000  
1 1 1 14 33 15 o 18.97000 1.391000  20.22000 1.159000  17.71000 2.529000  2.508000       2.782000  
1 1 1 14 33 16 o 12.12000 1.887000  11.90000 1.853000  12.35000 3.288000  -0.4469000     3.774000  
1 1 1 14 33 17 o 9.727000 2.034000  10.04000 2.215000  9.416000 3.412000  0.6237000      4.068000  
1 1 1 14 33 18 o 6.992000 2.055000  5.994000 2.520000  7.990000 3.246000  -1.997000      4.109000  
1 1 1 14 33 19 o 15.19000 2.006000  16.05000 2.534000  14.33000 3.111000  1.721000       4.012000  
1 1 1 14 33 20 o 17.90000 2.549000  ?        ?         17.90000 2.549000  ?              ?         
1 1 1 14 34 0  o 9.640000 2.988000  9.640000 2.988000  9.640000 2.988000  0.000000       0.000000  
1 1 1 14 34 1  o 10.88000 1.900000  12.58000 2.959000  9.176000 2.384000  3.409000       3.800000  
1 1 1 14 34 2  o 9.020000 2.390000  6.874000 2.936000  11.17000 3.772000  -4.292000      4.780000  
1 1 1 14 34 3  o 12.64000 2.360000  9.942000 3.466000  15.33000 3.203000  -5.387000      4.720000  
1 1 1 14 34 4  o 13.75000 2.366000  11.82000 3.543000  15.68000 3.136000  -3.856000      4.731000  
1 1 1 14 34 5  o 15.58000 2.009000  15.58000 2.009000  ?        ?         ?              ?         
1 1 1 14 34 6  o 13.75000 2.209000  13.75000 2.209000  ?        ?         ?              ?         
1 1 1 14 34 7  f 13.85000 2.020000  14.40000 2.074000  13.30000 3.467000  1.096000       4.040000  
1 1 1 14 34 8  o 8.652000 2.263000  7.866000 2.832000  9.439000 3.529000  -1.573000      4.525000  
1 1 1 14 34 9  o 6.514000 2.019000  6.239000 2.631000  6.789000 3.062000  -0.5504000     4.037000  
1 1 1 14 34 10 o 14.19000 1.898000  12.72000 2.308000  15.66000 3.014000  -2.944000      3.796000  
1 1 1 14 34 11 o 8.174000 2.186000  7.735000 2.769000  8.613000 3.383000  -0.8781000     4.372000  
1 1 1 14 34 12 o 8.682000 2.146000  9.370000 2.800000  7.993000 3.254000  1.377000       4.293000  
1 1 1 14 34 13 o 12.71000 1.870000  13.19000 1.769000  12.23000 3.296000  0.9633000      3.740000  
1 1 1 14 34 14 f 18.39000 1.458000  18.46000 1.652000  18.32000 2.403000  0.1408000      2.916000  
1 1 1 14 34 15 o 23.48000 1.275000  25.31000 1.311000  21.66000 2.188000  3.651000       2.551000  
1 1 1 14 34 16 o 11.41000 2.229000  14.41000 2.951000  8.422000 3.341000  5.985000       4.457000  
1 1 1 14 34 17 o 11.63000 2.380000  11.29000 3.365000  11.97000 3.366000  -0.6871000     4.759000  
1 1 1 14 34 18 o 12.11000 3.356000  ?        ?         12.11000 3.356000  ?              ?         
1 1 1 14 35 4  o 9.289000 2.724000  9.289000 2.724000  ?        ?         ?              ?         
1 1 1 14 35 5  o 12.02000 2.421000  12.02000 2.421000  ?        ?         ?              ?         
1 1 1 14 35 6  o 8.537000 2.178000  8.924000 2.820000  8.151000 3.320000  0.7729000      4.357000  
1 1 1 14 35 7  o 17.58000 1.520000  17.01000 1.759000  18.15000 2.479000  -1.139000      3.040000  
1 1 1 14 35 8  o 7.703000 2.150000  7.277000 2.765000  8.128000 3.293000  -0.8502000     4.300000  
1 1 1 14 35 9  o 13.82000 1.911000  15.82000 1.910000  11.83000 3.312000  3.982000       3.823000  
1 1 1 14 35 10 o 9.954000 2.227000  9.863000 2.845000  10.05000 3.426000  -0.1832000     4.454000  
1 1 1 14 35 11 o 27.16000 1.148000  28.94000 1.240000  25.38000 1.933000  3.553000       2.297000  
1 1 1 14 35 12 o 15.97000 1.650000  15.36000 2.020000  16.57000 2.610000  -1.210000      3.300000  
1 1 1 14 35 13 o 8.490000 2.077000  9.911000 2.903000  7.069000 2.970000  2.841000       4.153000  
1 1 1 14 35 14 o 8.980000 2.164000  9.134000 2.910000  8.826000 3.205000  0.3079000      4.329000  
1 1 1 14 35 15 o 6.968000 2.166000  6.974000 3.103000  6.963000 3.023000  0.1106000E-01  4.332000  
1 1 1 14 35 16 f 10.43000 2.451000  10.52000 3.579000  10.35000 3.348000  0.1677000      4.901000  
1 1 1 14 35 17 o 7.392000 3.104000  ?        ?         7.392000 3.104000  ?              ?         
1 1 1 14 36 8  o 6.917000 3.085000  6.917000 3.085000  ?        ?         ?              ?         
1 1 1 14 36 9  o 22.56000 1.462000  22.56000 1.462000  ?        ?         ?              ?         
1 1 1 14 36 10 o 5.823000 2.775000  5.823000 2.775000  ?        ?         ?              ?         
1 1 1 14 36 11 o 16.69000 1.912000  18.33000 2.648000  15.06000 2.757000  3.272000       3.823000  
1 1 1 14 36 12 o 10.67000 2.467000  11.15000 3.601000  10.18000 3.374000  0.9759000      4.935000  
1 1 1 14 36 13 o 18.53000 1.791000  20.41000 2.387000  16.65000 2.671000  3.766000       3.582000  
1 1 1 14 36 14 o 11.54000 2.426000  12.29000 3.466000  10.79000 3.396000  1.498000       4.852000  
1 1 1 15 0  1  o 47.94000 1.179000  47.94000 1.179000  47.94000 1.179000  0.000000       0.000000  
1 1 1 15 0  3  o 2.718000 1.996000  2.718000 1.996000  2.718000 1.996000  0.000000       0.000000  
1 1 1 15 0  4  o 16.92000 2.463000  16.92000 2.463000  16.92000 2.463000  0.000000       0.000000  
1 1 1 15 0  5  o 5.345000 3.411000  5.345000 3.411000  5.345000 3.411000  0.000000       0.000000  
1 1 1 15 0  7  o 192.8000 2.284000  192.8000 2.284000  192.8000 2.284000  0.000000       0.000000  
1 1 1 15 0  8  o 152.9000 2.584000  152.9000 2.584000  152.9000 2.584000  0.000000       0.000000  
1 1 1 15 0  9  o 7.870000 3.983000  7.870000 3.983000  7.870000 3.983000  0.000000       0.000000  
1 1 1 15 0  10 o 125.7000 1.518000  125.7000 1.518000  125.7000 1.518000  0.000000       0.000000  
1 1 1 15 0  12 o 76.11000 1.403000  76.11000 1.403000  76.11000 1.403000  0.000000       0.000000  
1 1 1 15 0  14 o 145.9000 2.467000  145.9000 2.467000  145.9000 2.467000  0.000000       0.000000  
1 1 1 15 0  16 o 44.38000 0.8035000 44.38000 0.8035000 44.38000 0.8035000 0.000000       0.000000  
1 1 1 15 0  17 o 75.21000 0.9875000 75.21000 0.9875000 75.21000 0.9875000 0.000000       0.000000  
1 1 1 15 0  18 o 119.0000 1.441000  119.0000 1.441000  119.0000 1.441000  0.000000       0.000000  
1 1 1 15 0  19 o 75.25000 0.9935000 75.25000 0.9935000 75.25000 0.9935000 0.000000       0.000000  
1 1 1 15 0  20 o 32.06000 1.024000  32.06000 1.024000  32.06000 1.024000  0.000000       0.000000  
1 1 1 15 0  21 o 75.77000 1.005000  75.77000 1.005000  75.77000 1.005000  0.000000       0.000000  
1 1 1 15 0  22 o 66.89000 1.100000  66.89000 1.100000  66.89000 1.100000  0.000000       0.000000  
1 1 1 15 0  23 o 3.962000 2.684000  3.962000 2.684000  3.962000 2.684000  0.000000       0.000000  
1 1 1 15 0  24 o 54.53000 0.9766000 54.53000 0.9766000 54.53000 0.9766000 0.000000       0.000000  
1 1 1 15 0  25 o 59.23000 0.8575000 59.23000 0.8575000 59.23000 0.8575000 0.000000       0.000000  
1 1 1 15 0  26 o 74.56000 1.373000  74.56000 1.373000  74.56000 1.373000  0.000000       0.000000  
1 1 1 15 0  27 o 122.9000 1.483000  122.9000 1.483000  122.9000 1.483000  0.000000       0.000000  
1 1 1 15 0  28 o 26.64000 0.8956000 26.64000 0.8956000 26.64000 0.8956000 0.000000       0.000000  
1 1 1 15 0  29 f 26.51000 0.8731000 26.51000 0.8731000 26.51000 0.8731000 0.000000       0.000000  
1 1 1 15 0  30 o 19.40000 0.9665000 19.40000 0.9665000 19.40000 0.9665000 0.000000       0.000000  
1 1 1 15 0  31 o 89.96000 1.122000  89.96000 1.122000  89.96000 1.122000  0.000000       0.000000  
1 1 1 15 0  32 o 68.47000 0.9100000 68.47000 0.9100000 68.47000 0.9100000 0.000000       0.000000  
1 1 1 15 0  33 o 3.224000 2.128000  3.224000 2.128000  3.224000 2.128000  0.000000       0.000000  
1 1 1 15 0  34 o 35.11000 0.7362000 35.11000 0.7362000 35.11000 0.7362000 0.000000       0.000000  
1 1 1 15 0  35 o 3.723000 2.320000  3.723000 2.320000  3.723000 2.320000  0.000000       0.000000  
1 1 1 15 0  36 o 30.67000 0.7853000 30.67000 0.7853000 30.67000 0.7853000 0.000000       0.000000  
1 1 1 15 0  37 o 53.82000 1.256000  53.82000 1.256000  53.82000 1.256000  0.000000       0.000000  
1 1 1 15 0  38 o 53.75000 1.126000  53.75000 1.126000  53.75000 1.126000  0.000000       0.000000  
1 1 1 15 0  39 o 18.28000 1.456000  18.28000 1.456000  18.28000 1.456000  0.000000       0.000000  
1 1 1 15 0  40 o 14.70000 2.031000  14.70000 2.031000  14.70000 2.031000  0.000000       0.000000  
1 1 1 15 0  41 o 50.48000 0.9888000 50.48000 0.9888000 50.48000 0.9888000 0.000000       0.000000  
1 1 1 15 0  42 o 3.980000 2.495000  3.980000 2.495000  3.980000 2.495000  0.000000       0.000000  
1 1 1 15 0  43 o 46.98000 0.9517000 46.98000 0.9517000 46.98000 0.9517000 0.000000       0.000000  
1 1 1 15 0  44 o 15.92000 1.387000  15.92000 1.387000  15.92000 1.387000  0.000000       0.000000  
1 1 1 15 0  45 o 14.91000 1.478000  14.91000 1.478000  14.91000 1.478000  0.000000       0.000000  
1 1 1 15 0  46 o 14.29000 1.556000  14.29000 1.556000  14.29000 1.556000  0.000000       0.000000  
1 1 1 15 0  47 o 6.970000 3.000000  6.970000 3.000000  6.970000 3.000000  0.000000       0.000000  
1 1 1 15 0  48 o 3.832000 2.466000  3.832000 2.466000  3.832000 2.466000  0.000000       0.000000  
1 1 1 15 0  49 o 25.63000 0.9972000 25.63000 0.9972000 25.63000 0.9972000 0.000000       0.000000  
1 1 1 15 0  50 o 11.62000 2.167000  11.62000 2.167000  11.62000 2.167000  0.000000       0.000000  
1 1 1 15 0  51 f 6.622000 3.377000  6.622000 3.377000  6.622000 3.377000  0.000000       0.000000  
1 1 1 15 0  52 o 5.211000 3.194000  5.211000 3.194000  5.211000 3.194000  0.000000       0.000000  
1 1 1 15 0  53 o 6.383000 3.515000  6.383000 3.515000  6.383000 3.515000  0.000000       0.000000  
1 1 1 15 1  0  o 118.9000 2.039000  118.9000 2.039000  118.9000 2.039000  0.000000       0.000000  
1 1 1 15 1  1  f 110.5000 1.352000  110.4000 1.909000  110.7000 1.916000  -0.2731000     2.705000  
1 1 1 15 1  2  o 105.4000 1.296000  105.1000 1.827000  105.7000 1.838000  -0.6303000     2.591000  
1 1 1 15 1  3  o 101.5000 1.258000  100.6000 1.767000  102.3000 1.790000  -1.656000      2.515000  
1 1 1 15 1  4  o 94.89000 1.192000  94.25000 1.674000  95.52000 1.698000  -1.275000      2.384000  
1 1 1 15 1  5  o 107.6000 1.325000  108.6000 1.889000  106.7000 1.859000  1.916000       2.650000  
1 1 1 15 1  6  o 131.9000 1.843000  131.9000 1.843000  ?        ?         ?              ?         
1 1 1 15 1  7  o 180.2000 1.631000  181.9000 2.158000  178.5000 2.446000  3.425000       3.262000  
1 1 1 15 1  8  o 115.7000 1.418000  115.9000 2.005000  115.6000 2.004000  0.3438000      2.835000  
1 1 1 15 1  9  o 107.7000 0.9345000 109.0000 1.337000  106.4000 1.306000  2.576000       1.869000  
1 1 1 15 1  10 o 162.2000 1.669000  162.5000 1.932000  161.8000 2.722000  0.6992000      3.338000  
1 1 1 15 1  11 o 128.6000 1.418000  127.4000 1.774000  129.8000 2.213000  -2.413000      2.836000  
1 1 1 15 1  12 o 106.3000 1.302000  106.2000 1.844000  106.3000 1.839000  -0.7697000E-01 2.604000  
1 1 1 15 1  14 o 140.2000 1.678000  140.7000 2.382000  139.8000 2.365000  0.8754000      3.357000  
1 1 1 15 1  15 o 66.50000 0.7913000 66.90000 1.293000  66.11000 0.9119000 0.7910000      1.583000  
1 1 1 15 1  16 o 117.2000 1.087000  116.9000 1.644000  117.5000 1.422000  -0.5938000     2.174000  
1 1 1 15 1  17 o 19.76000 1.106000  18.52000 1.713000  21.01000 1.401000  -2.496000      2.213000  
1 1 1 15 1  18 o 70.58000 0.6691000 70.94000 0.9539000 70.21000 0.9386000 0.7299000      1.338000  
1 1 1 15 1  19 o 70.78000 0.6721000 70.96000 0.9532000 70.60000 0.9478000 0.3535000      1.344000  
1 1 1 15 1  20 o 42.12000 0.5829000 42.16000 0.8318000 42.09000 0.8170000 0.7059000E-01  1.166000  
1 1 1 15 1  21 o 32.65000 0.6358000 32.30000 0.9153000 33.01000 0.8826000 -0.7168000     1.272000  
1 1 1 15 1  22 o 128.4000 1.098000  127.7000 1.547000  129.0000 1.560000  -1.245000      2.197000  
1 1 1 15 1  23 o 93.53000 0.8360000 93.74000 1.185000  93.33000 1.180000  0.4064000      1.672000  
1 1 1 15 1  24 o 170.0000 1.546000  170.7000 2.034000  169.2000 2.330000  1.466000       3.093000  
1 1 1 15 1  25 o 13.46000 1.739000  13.33000 2.248000  13.59000 2.652000  -0.2677000     3.477000  
1 1 1 15 1  26 o 112.2000 1.043000  112.5000 1.363000  112.0000 1.579000  0.5833000      2.086000  
1 1 1 15 1  27 o 13.38000 1.286000  12.09000 1.955000  14.67000 1.673000  -2.578000      2.573000  
1 1 1 15 1  28 o 52.62000 0.6127000 52.58000 0.9427000 52.66000 0.7831000 -0.7692000E-01 1.225000  
1 1 1 15 1  29 o 55.64000 0.6901000 55.26000 1.124000  56.02000 0.8005000 -0.7679000     1.380000  
1 1 1 15 1  30 o 41.62000 0.5793000 42.68000 0.7410000 40.56000 0.8906000 2.121000       1.159000  
1 1 1 15 1  31 o 35.82000 0.5501000 35.90000 0.7397000 35.73000 0.8145000 0.1740000      1.100000  
1 1 1 15 1  32 o 22.18000 0.6379000 21.95000 0.9153000 22.41000 0.8888000 -0.4557000     1.276000  
1 1 1 15 1  33 o 31.52000 0.5383000 31.74000 0.7670000 31.30000 0.7556000 0.4429000      1.077000  
1 1 1 15 1  34 o 17.97000 0.7545000 17.90000 1.078000  18.05000 1.056000  -0.1495000     1.509000  
1 1 1 15 1  35 o 24.82000 0.6084000 24.83000 0.8589000 24.80000 0.8618000 0.3689000E-01  1.217000  
1 1 1 15 1  36 o 56.80000 0.6405000 56.87000 0.9808000 56.73000 0.8239000 0.1409000      1.281000  
1 1 1 15 1  37 o 5.524000 1.703000  5.731000 2.483000  5.316000 2.330000  0.4154000      3.405000  
1 1 1 15 1  38 o 29.19000 0.6744000 29.41000 0.8561000 28.97000 1.042000  0.4316000      1.349000  
1 1 1 15 1  39 o 17.06000 0.9855000 16.78000 1.426000  17.34000 1.361000  -0.5595000     1.971000  
1 1 1 15 1  40 o 5.957000 1.706000  6.633000 2.535000  5.281000 2.283000  1.352000       3.412000  
1 1 1 15 1  41 o 7.189000 1.939000  7.078000 2.848000  7.301000 2.631000  -0.2228000     3.877000  
1 1 1 15 1  42 o 6.313000 1.728000  6.291000 2.359000  6.335000 2.526000  -0.4436000E-01 3.456000  
1 1 1 15 1  43 o 46.43000 0.5642000 46.82000 0.8035000 46.05000 0.7922000 0.7651000      1.128000  
1 1 1 15 1  44 o 44.80000 0.5709000 44.92000 0.8102000 44.67000 0.8045000 0.2490000      1.142000  
1 1 1 15 1  45 o 13.01000 1.191000  13.92000 1.583000  12.11000 1.779000  1.817000       2.381000  
1 1 1 15 1  46 o 15.96000 0.9751000 15.14000 1.441000  16.78000 1.314000  -1.637000      1.950000  
1 1 1 15 1  47 o 11.16000 1.397000  10.12000 2.139000  12.20000 1.798000  -2.084000      2.795000  
1 1 1 15 1  48 o 29.56000 0.6231000 30.25000 0.8755000 28.86000 0.8867000 1.380000       1.246000  
1 1 1 15 1  49 o 24.91000 0.7188000 25.08000 1.020000  24.74000 1.013000  0.3487000      1.438000  
1 1 1 15 1  50 o 10.95000 1.522000  10.95000 2.120000  10.94000 2.185000  0.6462000E-02  3.044000  
1 1 1 15 1  51 o 9.123000 1.725000  11.90000 2.419000  6.342000 2.459000  5.561000       3.450000  
1 1 1 15 1  52 o 24.74000 0.9721000 24.84000 1.430000  24.64000 1.317000  0.1935000      1.944000  
1 1 1 15 1  53 o 18.11000 2.089000  14.73000 3.551000  21.48000 2.202000  -6.752000      4.178000  
1 1 1 15 1  54 o 24.34000 1.988000  ?        ?         24.34000 1.988000  ?              ?         
1 1 1 15 2  0  o 83.91000 1.529000  83.91000 1.529000  83.91000 1.529000  0.000000       0.000000  
1 1 1 15 2  1  o 146.1000 1.747000  145.7000 2.464000  146.5000 2.476000  -0.8246000     3.493000  
1 1 1 15 2  3  o 64.52000 0.9320000 64.63000 1.315000  64.42000 1.321000  0.2137000      1.864000  
1 1 1 15 2  5  o 219.2000 2.248000  218.1000 2.573000  220.4000 3.687000  -2.328000      4.496000  
1 1 1 15 2  6  o 108.4000 1.888000  108.4000 1.888000  ?        ?         ?              ?         
1 1 1 15 2  7  o 85.15000 0.9485000 86.96000 1.121000  83.34000 1.530000  3.620000       1.897000  
1 1 1 15 2  8  o 137.8000 1.261000  139.4000 1.671000  136.3000 1.888000  3.147000       2.522000  
1 1 1 15 2  9  o 98.77000 1.534000  91.11000 1.627000  106.4000 2.600000  -15.32000      3.067000  
1 1 1 15 2  10 o 53.68000 0.9793000 53.68000 0.9793000 ?        ?         ?              ?         
1 1 1 15 2  11 o 92.04000 0.9972000 91.83000 1.157000  92.25000 1.624000  -0.4289000     1.994000  
1 1 1 15 2  12 o 108.6000 1.212000  107.8000 1.524000  109.5000 1.886000  -1.716000      2.425000  
1 1 1 15 2  13 o 57.88000 0.8507000 57.57000 1.217000  58.19000 1.189000  -0.6159000     1.701000  
1 1 1 15 2  14 o 100.9000 1.078000  101.3000 1.765000  100.5000 1.237000  0.8023000      2.156000  
1 1 1 15 2  15 o 26.37000 1.152000  ?        ?         26.37000 1.152000  ?              ?         
1 1 1 15 2  16 f 61.65000 0.7611000 63.00000 1.256000  60.30000 0.8605000 2.705000       1.522000  
1 1 1 15 2  17 o 153.2000 1.397000  153.9000 2.121000  152.6000 1.818000  1.233000       2.793000  
1 1 1 15 2  18 o 125.2000 1.068000  124.4000 1.504000  126.0000 1.517000  -1.574000      2.136000  
1 1 1 15 2  19 o 107.3000 0.9299000 107.3000 1.317000  107.3000 1.313000  -0.1395000E-01 1.860000  
1 1 1 15 2  20 o 29.48000 0.6549000 30.15000 0.9298000 28.81000 0.9225000 1.333000       1.310000  
1 1 1 15 2  21 o 49.36000 0.5981000 49.66000 0.8530000 49.06000 0.8388000 0.5945000      1.196000  
1 1 1 15 2  22 o 166.0000 1.510000  166.5000 1.986000  165.4000 2.277000  1.154000       3.021000  
1 1 1 15 2  23 f 86.58000 0.7850000 87.02000 1.114000  86.13000 1.107000  0.8924000      1.570000  
1 1 1 15 2  24 o 44.60000 0.6080000 44.78000 0.9091000 44.43000 0.8075000 0.3507000      1.216000  
1 1 1 15 2  25 o 51.71000 0.5855000 51.06000 0.7054000 52.36000 0.9347000 -1.297000      1.171000  
1 1 1 15 2  26 o 75.17000 0.7161000 74.11000 0.8600000 76.24000 1.145000  -2.130000      1.432000  
1 1 1 15 2  27 o 82.96000 0.8052000 82.87000 1.049000  83.04000 1.222000  -0.1745000     1.610000  
1 1 1 15 2  28 o 22.22000 0.7685000 22.00000 1.095000  22.44000 1.079000  -0.4406000     1.537000  
1 1 1 15 2  29 o 68.99000 0.6448000 69.23000 0.9152000 68.75000 0.9086000 0.4750000      1.290000  
1 1 1 15 2  30 o 31.10000 0.5807000 31.61000 0.8966000 30.59000 0.7383000 1.027000       1.161000  
1 1 1 15 2  31 o 75.48000 0.8424000 75.08000 1.372000  75.87000 0.9775000 -0.7903000     1.685000  
1 1 1 15 2  32 o 24.86000 0.5855000 24.98000 0.8257000 24.75000 0.8302000 0.2291000      1.171000  
1 1 1 15 2  33 o 21.07000 0.6940000 21.26000 0.9309000 20.88000 1.030000  0.3836000      1.388000  
1 1 1 15 2  34 o 54.73000 0.5688000 55.41000 0.8101000 54.05000 0.7986000 1.365000       1.138000  
1 1 1 15 2  35 o 54.14000 0.6719000 53.64000 0.9500000 54.64000 0.9503000 -1.003000      1.344000  
1 1 1 15 2  36 o 54.72000 0.7015000 54.86000 1.144000  54.58000 0.8118000 0.2845000      1.403000  
1 1 1 15 2  37 o 42.48000 0.5667000 42.65000 0.8403000 42.31000 0.7605000 0.3466000      1.133000  
1 1 1 15 2  38 o 9.884000 1.705000  7.788000 2.257000  11.98000 2.556000  -4.193000      3.410000  
1 1 1 15 2  39 o 18.08000 1.231000  18.61000 1.313000  17.54000 2.081000  1.067000       2.461000  
1 1 1 15 2  40 o 26.36000 0.6557000 26.18000 0.8988000 26.54000 0.9549000 -0.3531000     1.311000  
1 1 1 15 2  41 o 23.21000 0.7221000 22.87000 1.067000  23.56000 0.9730000 -0.6899000     1.444000  
1 1 1 15 2  42 o 12.68000 1.343000  12.15000 1.896000  13.20000 1.904000  -1.051000      2.687000  
1 1 1 15 2  43 o 6.664000 1.740000  6.368000 2.335000  6.960000 2.581000  -0.5919000     3.480000  
1 1 1 15 2  44 o 13.48000 1.101000  13.65000 1.527000  13.32000 1.587000  0.3247000      2.202000  
1 1 1 15 2  45 o 17.14000 0.9103000 18.64000 1.204000  15.65000 1.366000  2.985000       1.821000  
1 1 1 15 2  46 o 21.71000 0.7537000 22.41000 1.037000  21.01000 1.094000  1.392000       1.507000  
1 1 1 15 2  47 o 29.72000 0.6211000 30.52000 0.8636000 28.91000 0.8930000 1.616000       1.242000  
1 1 1 15 2  48 o 22.15000 0.7494000 22.55000 1.047000  21.76000 1.073000  0.7938000      1.499000  
1 1 1 15 2  49 o 22.94000 0.7624000 23.89000 1.055000  21.99000 1.101000  1.902000       1.525000  
1 1 1 15 2  50 o 17.91000 1.086000  16.64000 1.802000  19.17000 1.212000  -2.528000      2.172000  
1 1 1 15 2  51 o 5.626000 1.754000  6.367000 2.749000  4.885000 2.179000  1.482000       3.508000  
1 1 1 15 2  52 o 24.24000 1.474000  21.30000 2.706000  27.17000 1.168000  -5.866000      2.947000  
1 1 1 15 2  53 o 14.00000 2.267000  13.09000 3.755000  14.91000 2.542000  -1.827000      4.534000  
1 1 1 15 2  54 f 7.449000 2.298000  7.065000 3.220000  7.832000 3.279000  -0.7670000     4.596000  
1 1 1 15 2  55 o 10.94000 3.719000  ?        ?         10.94000 3.719000  ?              ?         
1 1 1 15 3  0  o 63.66000 1.303000  63.66000 1.303000  63.66000 1.303000  0.000000       0.000000  
1 1 1 15 3  1  o 89.45000 1.138000  89.60000 1.615000  89.29000 1.605000  0.3141000      2.277000  
1 1 1 15 3  3  o 159.5000 1.738000  158.3000 2.183000  160.7000 2.706000  -2.414000      3.477000  
1 1 1 15 3  4  o 98.47000 1.749000  98.47000 1.749000  ?        ?         ?              ?         
1 1 1 15 3  5  o 93.73000 1.024000  93.18000 1.177000  94.28000 1.677000  -1.102000      2.049000  
1 1 1 15 3  6  o 44.42000 1.236000  44.42000 1.236000  ?        ?         ?              ?         
1 1 1 15 3  7  o 222.1000 2.268000  223.6000 2.638000  220.6000 3.690000  3.057000       4.536000  
1 1 1 15 3  8  o 115.3000 2.810000  ?        ?         115.3000 2.810000  ?              ?         
1 1 1 15 3  9  o 162.1000 2.150000  163.3000 1.941000  160.9000 3.838000  2.410000       4.301000  
1 1 1 15 3  10 o 57.02000 1.100000  45.42000 1.206000  68.61000 1.840000  -23.19000      2.199000  
1 1 1 15 3  11 o 140.3000 1.452000  140.9000 1.687000  139.7000 2.364000  1.254000       2.904000  
1 1 1 15 3  12 o 101.1000 1.083000  100.4000 1.248000  101.7000 1.770000  -1.334000      2.166000  
1 1 1 15 3  13 o 54.84000 0.7805000 54.07000 1.213000  55.61000 0.9828000 -1.536000      1.561000  
1 1 1 15 3  14 o 65.18000 0.7808000 65.64000 1.280000  64.72000 0.8944000 0.9200000      1.562000  
1 1 1 15 3  15 o 120.4000 1.264000  120.8000 2.072000  119.9000 1.448000  0.8634000      2.528000  
1 1 1 15 3  16 o 13.13000 2.195000  ?        ?         13.13000 2.195000  ?              ?         
1 1 1 15 3  17 o 18.62000 1.049000  19.75000 1.647000  17.50000 1.299000  2.250000       2.098000  
1 1 1 15 3  18 o 61.99000 0.6746000 61.37000 1.026000  62.61000 0.8766000 -1.236000      1.349000  
1 1 1 15 3  19 o 25.44000 0.7125000 25.91000 1.008000  24.98000 1.007000  0.9303000      1.425000  
1 1 1 15 3  20 o 88.20000 0.8536000 88.22000 1.124000  88.19000 1.285000  0.2103000E-01  1.707000  
1 1 1 15 3  21 o 153.2000 1.297000  153.0000 1.833000  153.4000 1.835000  -0.3323000     2.594000  
1 1 1 15 3  22 o 42.97000 0.8229000 41.31000 1.280000  44.64000 1.035000  -3.327000      1.646000  
1 1 1 15 3  23 o 162.7000 1.373000  162.2000 1.936000  163.2000 1.947000  -0.9703000     2.746000  
1 1 1 15 3  24 o 65.60000 0.6645000 65.83000 0.8070000 65.37000 1.056000  0.4637000      1.329000  
1 1 1 15 3  25 o 47.46000 0.5944000 47.57000 0.7811000 47.35000 0.8961000 0.2136000      1.189000  
1 1 1 15 3  26 o 29.25000 0.5794000 29.40000 0.6881000 29.09000 0.9324000 0.3105000      1.159000  
1 1 1 15 3  27 o 45.94000 0.5498000 45.53000 0.6642000 46.35000 0.8762000 -0.8172000     1.100000  
1 1 1 15 3  28 o 41.62000 0.5170000 41.73000 0.7358000 41.51000 0.7265000 0.2167000      1.034000  
1 1 1 15 3  29 o 7.580000 1.503000  8.519000 2.087000  6.641000 2.162000  1.878000       3.006000  
1 1 1 15 3  30 o 35.47000 0.5112000 35.50000 0.7294000 35.45000 0.7165000 0.5243000E-01  1.022000  
1 1 1 15 3  31 f 14.94000 0.8458000 14.57000 1.247000  15.30000 1.143000  -0.7280000     1.692000  
1 1 1 15 3  32 o 6.572000 1.531000  6.002000 2.188000  7.143000 2.143000  -1.141000      3.063000  
1 1 1 15 3  33 o 23.82000 0.7814000 23.31000 1.156000  24.34000 1.051000  -1.030000      1.563000  
1 1 1 15 3  34 f 20.59000 0.7760000 21.51000 1.202000  19.68000 0.9814000 1.830000       1.552000  
1 1 1 15 3  35 o 38.56000 0.8319000 ?        ?         38.56000 0.8319000 ?              ?         
1 1 1 15 3  36 o 21.16000 0.7045000 21.18000 1.043000  21.13000 0.9475000 0.4417000E-01  1.409000  
1 1 1 15 3  37 o 22.55000 0.6991000 22.68000 0.9372000 22.42000 1.038000  0.2676000      1.398000  
1 1 1 15 3  38 o 46.10000 0.6404000 45.90000 0.9283000 46.30000 0.8825000 -0.3920000     1.281000  
1 1 1 15 3  39 o 36.21000 0.6124000 35.80000 0.7918000 36.63000 0.9343000 -0.8306000     1.225000  
1 1 1 15 3  40 o 49.34000 0.6820000 49.20000 0.7980000 49.48000 1.106000  -0.2809000     1.364000  
1 1 1 15 3  41 o 5.285000 1.587000  4.919000 2.148000  5.651000 2.336000  -0.7315000     3.174000  
1 1 1 15 3  42 o 11.02000 1.385000  10.83000 2.042000  11.21000 1.873000  -0.3741000     2.771000  
1 1 1 15 3  43 o 22.69000 0.7927000 23.35000 1.050000  22.03000 1.188000  1.317000       1.585000  
1 1 1 15 3  44 f 11.10000 1.654000  10.66000 2.515000  11.53000 2.149000  -0.8705000     3.308000  
1 1 1 15 3  45 o 40.44000 0.5585000 40.45000 0.7859000 40.43000 0.7939000 0.1759000E-01  1.117000  
1 1 1 15 3  46 o 13.71000 1.121000  14.03000 1.529000  13.38000 1.639000  0.6458000      2.241000  
1 1 1 15 3  47 o 4.605000 1.477000  4.314000 2.000000  4.895000 2.174000  -0.5809000     2.954000  
1 1 1 15 3  48 o 6.683000 1.704000  7.126000 2.439000  6.241000 2.380000  0.8842000      3.408000  
1 1 1 15 3  49 o 19.23000 0.9793000 20.60000 1.476000  17.86000 1.288000  2.741000       1.959000  
1 1 1 15 3  50 o 24.08000 0.8795000 24.38000 1.432000  23.79000 1.022000  0.5904000      1.759000  
1 1 1 15 3  51 f 8.088000 1.964000  7.832000 2.937000  8.343000 2.607000  -0.5111000     3.927000  
1 1 1 15 3  52 o 11.22000 2.103000  9.517000 3.711000  12.93000 1.978000  -3.409000      4.205000  
1 1 1 15 3  53 o 7.727000 2.256000  7.318000 3.298000  8.136000 3.078000  -0.8185000     4.512000  
1 1 1 15 3  54 o 5.226000 1.767000  4.800000 2.403000  5.651000 2.590000  -0.8505000     3.533000  
1 1 1 15 3  55 o 16.00000 2.248000  13.88000 3.625000  18.12000 2.658000  -4.248000      4.495000  
1 1 1 15 4  0  o 95.97000 1.698000  95.97000 1.698000  95.97000 1.698000  0.000000       0.000000  
1 1 1 15 4  1  o 161.5000 2.726000  161.5000 2.726000  ?        ?         ?              ?         
1 1 1 15 4  2  o 151.1000 1.806000  153.3000 2.595000  148.8000 2.512000  4.569000       3.612000  
1 1 1 15 4  3  o 194.5000 1.994000  194.6000 2.306000  194.4000 3.254000  0.2558000      3.988000  
1 1 1 15 4  4  o 111.8000 1.942000  111.8000 1.942000  ?        ?         ?              ?         
1 1 1 15 4  5  o 106.7000 1.138000  106.6000 1.315000  106.8000 1.858000  -0.1334000     2.276000  
1 1 1 15 4  6  o 78.19000 0.9410000 77.45000 1.183000  78.93000 1.464000  -1.480000      1.882000  
1 1 1 15 4  7  o 160.6000 1.909000  160.6000 1.909000  ?        ?         ?              ?         
1 1 1 15 4  8  o 84.95000 1.359000  80.92000 1.491000  88.98000 2.273000  -8.058000      2.719000  
1 1 1 15 4  9  o 125.7000 1.678000  128.0000 1.544000  123.3000 2.981000  4.682000       3.357000  
1 1 1 15 4  10 o 124.4000 1.688000  123.4000 1.494000  125.4000 3.027000  -1.959000      3.375000  
1 1 1 15 4  11 o 68.67000 1.336000  68.67000 1.336000  ?        ?         ?              ?         
1 1 1 15 4  12 f 142.1000 1.202000  143.0000 1.711000  141.2000 1.688000  1.750000       2.403000  
1 1 1 15 4  13 o 82.63000 0.9121000 80.31000 1.470000  84.95000 1.080000  -4.636000      1.824000  
1 1 1 15 4  14 o 93.09000 0.8867000 93.00000 1.342000  93.18000 1.159000  -0.1820000     1.773000  
1 1 1 15 4  15 o 105.6000 1.120000  105.5000 1.829000  105.7000 1.294000  -0.1728000     2.240000  
1 1 1 15 4  16 o 39.40000 0.8132000 ?        ?         39.40000 0.8132000 ?              ?         
1 1 1 15 4  17 o 163.2000 1.768000  161.3000 2.717000  165.1000 2.264000  -3.812000      3.537000  
1 1 1 15 4  18 o 80.82000 0.9030000 81.14000 1.476000  80.49000 1.040000  0.6556000      1.806000  
1 1 1 15 4  19 o 103.4000 0.9777000 102.1000 1.471000  104.8000 1.288000  -2.698000      1.955000  
1 1 1 15 4  20 o 91.91000 0.8826000 91.57000 1.327000  92.26000 1.164000  -0.6900000     1.765000  
1 1 1 15 4  21 o 110.6000 0.9613000 109.7000 1.350000  111.4000 1.369000  -1.708000      1.923000  
1 1 1 15 4  22 o 44.41000 0.6638000 42.87000 1.027000  45.95000 0.8417000 -3.085000      1.328000  
1 1 1 15 4  23 o 58.43000 0.6532000 58.64000 0.8580000 58.21000 0.9852000 0.4281000      1.306000  
1 1 1 15 4  24 o 47.82000 0.5700000 47.97000 0.6861000 47.67000 0.9104000 0.2941000      1.140000  
1 1 1 15 4  25 o 17.03000 0.8657000 18.53000 0.9173000 15.53000 1.468000  3.000000       1.731000  
1 1 1 15 4  26 o 69.96000 0.6772000 69.24000 0.8150000 70.69000 1.082000  -1.453000      1.354000  
1 1 1 15 4  27 o 39.98000 0.5429000 41.03000 0.6553000 38.93000 0.8657000 2.103000       1.086000  
1 1 1 15 4  28 o 31.84000 0.5737000 32.19000 0.7378000 31.48000 0.8787000 0.7132000      1.147000  
1 1 1 15 4  29 o 72.54000 0.6669000 72.86000 0.9461000 72.21000 0.9400000 0.6534000      1.334000  
1 1 1 15 4  30 o 36.41000 0.5130000 36.39000 0.7279000 36.43000 0.7229000 -0.3605000E-01 1.026000  
1 1 1 15 4  31 o 19.22000 0.7753000 19.12000 0.9908000 19.33000 1.193000  -0.2112000     1.551000  
1 1 1 15 4  32 o 39.19000 0.5153000 38.94000 0.7346000 39.44000 0.7229000 -0.4969000     1.031000  
1 1 1 15 4  33 o 62.33000 0.6069000 61.69000 0.8541000 62.96000 0.8625000 -1.267000      1.214000  
1 1 1 15 4  34 o 12.04000 1.410000  12.05000 2.368000  12.03000 1.532000  0.2430000E-01  2.820000  
1 1 1 15 4  35 o 26.01000 0.7188000 25.84000 1.180000  26.19000 0.8218000 -0.3567000     1.438000  
1 1 1 15 4  36 o 32.06000 0.5786000 31.83000 0.7810000 32.30000 0.8540000 -0.4670000     1.157000  
1 1 1 15 4  37 f 27.07000 0.6943000 25.96000 1.056000  28.18000 0.9021000 -2.213000      1.389000  
1 1 1 15 4  38 o 30.32000 0.6428000 29.77000 1.008000  30.88000 0.7981000 -1.113000      1.286000  
1 1 1 15 4  39 o 31.43000 0.5660000 31.32000 0.8053000 31.54000 0.7956000 -0.2165000     1.132000  
1 1 1 15 4  40 o 25.75000 0.7251000 25.59000 0.8981000 25.90000 1.139000  -0.3102000     1.450000  
1 1 1 15 4  41 o 18.71000 0.9921000 18.46000 1.140000  18.96000 1.624000  -0.5003000     1.984000  
1 1 1 15 4  42 o 14.27000 1.053000  12.97000 1.572000  15.56000 1.400000  -2.592000      2.105000  
1 1 1 15 4  43 o 25.33000 0.6821000 24.71000 1.015000  25.94000 0.9111000 -1.228000      1.364000  
1 1 1 15 4  44 o 26.77000 0.7275000 28.03000 0.9501000 25.52000 1.102000  2.505000       1.455000  
1 1 1 15 4  45 o 31.31000 0.6020000 31.64000 0.8445000 30.99000 0.8583000 0.6531000      1.204000  
1 1 1 15 4  46 o 17.77000 1.014000  16.90000 1.647000  18.64000 1.182000  -1.739000      2.027000  
1 1 1 15 4  47 o 22.36000 0.7346000 22.17000 1.036000  22.54000 1.042000  -0.3645000     1.469000  
1 1 1 15 4  48 o 17.77000 1.023000  18.02000 1.581000  17.52000 1.299000  0.4984000      2.046000  
1 1 1 15 4  49 o 9.425000 1.867000  8.905000 2.978000  9.946000 2.254000  -1.041000      3.735000  
1 1 1 15 4  50 o 7.901000 1.891000  7.629000 2.896000  8.173000 2.433000  -0.5440000     3.782000  
1 1 1 15 4  51 o 7.456000 2.204000  9.002000 3.654000  5.911000 2.466000  3.092000       4.408000  
1 1 1 15 4  52 o 15.16000 2.009000  14.11000 3.669000  16.21000 1.638000  -2.097000      4.018000  
1 1 1 15 4  53 o 6.136000 1.928000  6.081000 2.899000  6.191000 2.543000  -0.1106000     3.856000  
1 1 1 15 4  54 o 8.911000 2.288000  8.031000 3.409000  9.791000 3.054000  -1.760000      4.577000  
1 1 1 15 4  55 o 9.344000 2.490000  9.319000 3.535000  9.369000 3.507000  -0.5005000E-01 4.980000  
1 1 1 15 5  0  o 41.81000 1.016000  41.81000 1.016000  41.81000 1.016000  0.000000       0.000000  
1 1 1 15 5  1  o 25.36000 1.315000  25.36000 1.315000  ?        ?         ?              ?         
1 1 1 15 5  3  o 154.7000 1.598000  155.4000 1.853000  154.0000 2.603000  1.391000       3.195000  
1 1 1 15 5  4  o 105.0000 1.119000  106.1000 1.310000  104.0000 1.815000  2.072000       2.238000  
1 1 1 15 5  5  o 169.5000 1.748000  168.9000 2.008000  170.1000 2.861000  -1.163000      3.496000  
1 1 1 15 5  7  o 66.11000 1.064000  66.11000 1.064000  ?        ?         ?              ?         
1 1 1 15 5  8  o 133.1000 1.603000  133.1000 1.603000  ?        ?         ?              ?         
1 1 1 15 5  9  o 155.6000 2.098000  153.3000 1.830000  157.8000 3.776000  -4.525000      4.196000  
1 1 1 15 5  10 o 66.72000 1.161000  58.50000 1.239000  74.95000 1.965000  -16.46000      2.323000  
1 1 1 15 5  11 o 90.15000 0.8659000 90.05000 1.134000  90.26000 1.309000  -0.2130000     1.732000  
1 1 1 15 5  12 o 41.93000 0.6805000 42.13000 0.9725000 41.73000 0.9522000 0.4022000      1.361000  
1 1 1 15 5  13 o 59.64000 0.6101000 60.21000 0.8726000 59.07000 0.8529000 1.140000       1.220000  
1 1 1 15 5  14 o 34.28000 0.6337000 35.18000 0.9503000 33.39000 0.8386000 1.781000       1.267000  
1 1 1 15 5  15 o 133.3000 1.305000  132.5000 1.837000  134.1000 1.855000  -1.638000      2.611000  
1 1 1 15 5  16 f 30.05000 1.078000  ?        ?         30.05000 1.078000  ?              ?         
1 1 1 15 5  17 o 76.53000 0.8583000 75.92000 1.394000  77.14000 1.002000  -1.223000      1.717000  
1 1 1 15 5  18 o 50.52000 0.6970000 51.19000 1.134000  49.84000 0.8112000 1.355000       1.394000  
1 1 1 15 5  19 o 58.96000 0.6666000 59.37000 1.017000  58.55000 0.8623000 0.8188000      1.333000  
1 1 1 15 5  20 o 78.32000 0.7893000 78.55000 1.195000  78.09000 1.031000  0.4666000      1.579000  
1 1 1 15 5  21 o 66.72000 0.7159000 67.20000 1.087000  66.24000 0.9316000 0.9563000      1.432000  
1 1 1 15 5  22 o 50.68000 0.6239000 50.95000 0.8142000 50.41000 0.9455000 0.5352000      1.248000  
1 1 1 15 5  23 o 29.11000 0.5986000 29.00000 0.7064000 29.21000 0.9667000 -0.2069000     1.197000  
1 1 1 15 5  24 o 35.04000 0.5534000 35.30000 0.6597000 34.79000 0.8887000 0.5075000      1.107000  
1 1 1 15 5  25 o 26.00000 0.5994000 25.30000 0.7239000 26.70000 0.9556000 -1.401000      1.199000  
1 1 1 15 5  26 o 41.10000 0.5379000 41.39000 0.6551000 40.80000 0.8533000 0.5890000      1.076000  
1 1 1 15 5  27 o 60.53000 0.6415000 60.78000 0.8364000 60.27000 0.9729000 0.5106000      1.283000  
1 1 1 15 5  28 o 32.45000 0.5598000 32.89000 0.6718000 32.01000 0.8957000 0.8769000      1.120000  
1 1 1 15 5  29 o 14.53000 1.001000  14.74000 1.241000  14.32000 1.572000  0.4124000      2.003000  
1 1 1 15 5  30 o 67.48000 0.6359000 66.21000 0.8879000 68.75000 0.9106000 -2.541000      1.272000  
1 1 1 15 5  31 o 52.46000 0.5539000 52.56000 0.7851000 52.35000 0.7816000 0.2132000      1.108000  
1 1 1 15 5  32 o 31.19000 0.5836000 32.20000 0.8987000 30.17000 0.7449000 2.031000       1.167000  
1 1 1 15 5  33 o 16.78000 0.9407000 17.37000 1.526000  16.19000 1.100000  1.181000       1.881000  
1 1 1 15 5  34 o 34.29000 0.5587000 33.72000 0.8448000 34.87000 0.7314000 -1.148000      1.117000  
1 1 1 15 5  35 o 39.51000 0.5279000 39.35000 0.7555000 39.68000 0.7373000 -0.3292000     1.056000  
1 1 1 15 5  36 f 25.83000 0.7004000 24.84000 1.074000  26.82000 0.8992000 -1.975000      1.401000  
1 1 1 15 5  37 o 15.92000 1.025000  16.45000 1.647000  15.39000 1.222000  1.062000       2.051000  
1 1 1 15 5  38 o 19.70000 0.7293000 20.59000 1.018000  18.81000 1.044000  1.781000       1.459000  
1 1 1 15 5  39 o 6.852000 1.617000  7.996000 2.274000  5.708000 2.299000  2.287000       3.234000  
1 1 1 15 5  40 o 16.07000 0.9203000 17.13000 1.239000  15.01000 1.362000  2.126000       1.841000  
1 1 1 15 5  41 o 27.87000 0.9288000 29.79000 0.8314000 25.95000 1.661000  3.840000       1.858000  
1 1 1 15 5  42 o 7.518000 1.684000  7.836000 2.343000  7.199000 2.419000  0.6367000      3.368000  
1 1 1 15 5  43 o 27.48000 0.7326000 28.70000 0.8505000 26.26000 1.193000  2.438000       1.465000  
1 1 1 15 5  44 o 11.37000 1.394000  10.52000 2.199000  12.22000 1.713000  -1.698000      2.788000  
1 1 1 15 5  45 o 9.913000 1.641000  9.923000 2.159000  9.904000 2.471000  0.1950000E-01  3.281000  
1 1 1 15 5  46 o 30.58000 0.6033000 30.79000 0.8470000 30.38000 0.8593000 0.4082000      1.207000  
1 1 1 15 5  47 o 8.427000 1.690000  8.396000 2.403000  8.457000 2.377000  -0.6029000E-01 3.380000  
1 1 1 15 5  48 o 6.270000 1.784000  5.828000 2.588000  6.712000 2.457000  -0.8838000     3.568000  
1 1 1 15 5  49 o 16.04000 1.289000  14.81000 2.212000  17.27000 1.324000  -2.461000      2.578000  
1 1 1 15 5  50 o 12.61000 2.110000  9.722000 3.867000  15.50000 1.687000  -5.780000      4.219000  
1 1 1 15 5  51 o 7.050000 2.180000  8.152000 3.583000  5.948000 2.483000  2.205000       4.360000  
1 1 1 15 5  52 o 23.33000 1.509000  21.24000 2.793000  25.41000 1.141000  -4.168000      3.017000  
1 1 1 15 5  53 o 12.41000 2.250000  12.74000 3.980000  12.09000 2.101000  0.6503000      4.500000  
1 1 1 15 5  54 o 12.10000 2.076000  10.07000 3.706000  14.14000 1.874000  -4.065000      4.153000  
1 1 1 15 5  55 o 7.781000 2.313000  6.556000 3.027000  9.005000 3.498000  -2.449000      4.625000  
1 1 1 15 5  56 o 9.643000 3.629000  9.643000 3.629000  ?        ?         ?              ?         
1 1 1 15 6  0  f 81.66000 1.210000  81.66000 1.210000  81.66000 1.210000  0.000000       0.000000  
1 1 1 15 6  1  o 47.41000 0.6666000 47.21000 0.9429000 47.62000 0.9426000 -0.4092000     1.333000  
1 1 1 15 6  2  o 82.31000 0.9123000 84.02000 1.072000  80.60000 1.477000  3.426000       1.825000  
1 1 1 15 6  3  o 39.75000 1.202000  39.75000 1.202000  ?        ?         ?              ?         
1 1 1 15 6  4  o 19.99000 1.560000  21.06000 1.379000  18.93000 2.800000  2.129000       3.121000  
1 1 1 15 6  5  o 49.20000 0.9514000 49.20000 0.9514000 ?        ?         ?              ?         
1 1 1 15 6  6  o 101.6000 1.255000  101.6000 1.255000  ?        ?         ?              ?         
1 1 1 15 6  7  o 109.5000 1.340000  109.5000 1.340000  ?        ?         ?              ?         
1 1 1 15 6  8  f 109.5000 1.551000  110.5000 1.562000  108.6000 2.681000  1.912000       3.103000  
1 1 1 15 6  9  o 196.7000 2.601000  198.5000 2.347000  194.9000 4.642000  3.557000       5.201000  
1 1 1 15 6  10 o 73.27000 1.397000  73.27000 1.397000  ?        ?         ?              ?         
1 1 1 15 6  11 o 138.7000 1.269000  138.2000 1.655000  139.3000 1.923000  -1.090000      2.537000  
1 1 1 15 6  12 o 10.12000 3.108000  10.12000 3.108000  ?        ?         ?              ?         
1 1 1 15 6  13 o 77.83000 0.7694000 78.03000 1.016000  77.64000 1.156000  0.3935000      1.539000  
1 1 1 15 6  14 o 46.67000 0.6063000 46.90000 0.9145000 46.43000 0.7964000 0.4625000      1.213000  
1 1 1 15 6  15 o 26.47000 0.7121000 26.40000 1.068000  26.54000 0.9418000 -0.1479000     1.424000  
1 1 1 15 6  16 o 124.1000 1.141000  123.3000 1.717000  124.8000 1.504000  -1.553000      2.283000  
1 1 1 15 6  17 o 22.29000 1.028000  25.98000 1.330000  18.60000 1.568000  7.380000       2.056000  
1 1 1 15 6  18 o 113.0000 1.192000  112.7000 1.944000  113.3000 1.381000  -0.5903000     2.384000  
1 1 1 15 6  19 o 49.61000 0.8420000 ?        ?         49.61000 0.8420000 ?              ?         
1 1 1 15 6  20 o 44.61000 0.7822000 44.31000 1.323000  44.90000 0.8346000 -0.5932000     1.564000  
1 1 1 15 6  21 o 34.12000 0.6972000 34.61000 0.9895000 33.62000 0.9826000 0.9927000      1.394000  
1 1 1 15 6  22 o 20.91000 0.7530000 21.04000 0.8627000 20.78000 1.234000  0.2565000      1.506000  
1 1 1 15 6  23 o 25.90000 0.6260000 25.10000 0.7482000 26.70000 1.004000  -1.604000      1.252000  
1 1 1 15 6  24 o 44.29000 0.5436000 43.77000 0.6542000 44.82000 0.8683000 -1.048000      1.087000  
1 1 1 15 6  25 o 55.33000 0.6108000 54.30000 0.7826000 56.36000 0.9381000 -2.058000      1.222000  
1 1 1 15 6  26 o 47.04000 0.5547000 47.41000 0.6659000 46.66000 0.8874000 0.7412000      1.109000  
1 1 1 15 6  27 o 61.66000 0.6264000 62.63000 0.7653000 60.70000 0.9918000 1.929000       1.253000  
1 1 1 15 6  28 o 34.38000 0.5494000 32.91000 0.6663000 35.85000 0.8738000 -2.935000      1.099000  
1 1 1 15 6  29 o 23.71000 0.7353000 24.40000 1.021000  23.02000 1.059000  1.383000       1.471000  
1 1 1 15 6  30 o 95.90000 0.8386000 95.21000 1.177000  96.59000 1.194000  -1.378000      1.677000  
1 1 1 15 6  31 f 43.76000 0.5262000 44.16000 0.7523000 43.37000 0.7360000 0.7910000      1.052000  
1 1 1 15 6  32 o 5.265000 1.566000  5.331000 2.352000  5.199000 2.069000  0.1318000      3.133000  
1 1 1 15 6  33 o 25.17000 0.7063000 25.82000 1.162000  24.53000 0.8036000 1.294000       1.413000  
1 1 1 15 6  34 o 32.46000 0.5303000 32.46000 0.7605000 32.46000 0.7394000 0.2861000E-02  1.061000  
1 1 1 15 6  35 f 58.48000 0.6842000 58.39000 0.9846000 58.57000 0.9503000 -0.1743000     1.368000  
1 1 1 15 6  36 o 51.91000 0.6179000 52.09000 0.9484000 51.74000 0.7924000 0.3454000      1.236000  
1 1 1 15 6  37 o 30.63000 0.5592000 30.51000 0.7997000 30.76000 0.7819000 -0.2487000     1.118000  
1 1 1 15 6  38 o 33.68000 0.5445000 33.82000 0.7769000 33.53000 0.7630000 0.2899000      1.089000  
1 1 1 15 6  39 o 50.49000 0.7000000 49.89000 1.145000  51.09000 0.8059000 -1.203000      1.400000  
1 1 1 15 6  40 o 29.34000 0.5977000 29.29000 0.8516000 29.40000 0.8389000 -0.1184000     1.195000  
1 1 1 15 6  41 o 28.48000 0.7636000 28.75000 0.8404000 28.22000 1.275000  0.5322000      1.527000  
1 1 1 15 6  42 o 20.41000 0.8599000 19.92000 1.089000  20.89000 1.331000  -0.9672000     1.720000  
1 1 1 15 6  43 o 30.40000 0.6036000 30.52000 0.8372000 30.27000 0.8699000 0.2517000      1.207000  
1 1 1 15 6  44 o 14.84000 1.094000  13.43000 1.706000  16.26000 1.369000  -2.836000      2.187000  
1 1 1 15 6  45 o 26.94000 0.7310000 26.31000 0.9890000 27.57000 1.077000  -1.258000      1.462000  
1 1 1 15 6  46 f 8.234000 1.777000  8.263000 2.376000  8.205000 2.643000  0.5812000E-01  3.554000  
1 1 1 15 6  47 o 10.97000 1.701000  11.22000 2.705000  10.72000 2.064000  0.4919000      3.402000  
1 1 1 15 6  48 o 5.976000 1.775000  5.924000 2.626000  6.028000 2.388000  -0.1040000     3.549000  
1 1 1 15 6  49 o 10.54000 2.178000  9.152000 3.811000  11.92000 2.110000  -2.767000      4.356000  
1 1 1 15 6  50 o 15.12000 2.201000  13.94000 4.114000  16.30000 1.568000  -2.352000      4.403000  
1 1 1 15 6  51 o 29.23000 1.312000  28.11000 2.425000  30.36000 1.005000  -2.250000      2.625000  
1 1 1 15 6  52 o 14.82000 2.123000  12.01000 3.995000  17.63000 1.439000  -5.612000      4.246000  
1 1 1 15 6  53 o 11.02000 2.299000  12.05000 3.847000  9.990000 2.518000  2.063000       4.598000  
1 1 1 15 6  54 o 7.841000 2.210000  8.520000 3.539000  7.161000 2.648000  1.359000       4.419000  
1 1 1 15 6  55 o 14.74000 1.964000  14.41000 3.378000  15.06000 2.006000  -0.6444000     3.928000  
1 1 1 15 7  0  o 47.71000 0.8128000 47.71000 0.8128000 47.71000 0.8128000 0.000000       0.000000  
1 1 1 15 7  1  o 69.80000 0.7200000 69.82000 0.9400000 69.78000 1.091000  0.3548000E-01  1.440000  
1 1 1 15 7  2  o 56.43000 0.7688000 55.18000 1.171000  57.67000 0.9959000 -2.492000      1.538000  
1 1 1 15 7  3  f 132.9000 1.373000  135.8000 1.627000  130.0000 2.212000  5.818000       2.746000  
1 1 1 15 7  4  o 102.7000 1.539000  106.0000 1.835000  99.45000 2.472000  6.583000       3.079000  
1 1 1 15 7  5  o 97.55000 1.349000  99.29000 1.230000  95.82000 2.400000  3.466000       2.697000  
1 1 1 15 7  6  o 79.55000 1.287000  76.12000 1.418000  82.98000 2.147000  -6.862000      2.573000  
1 1 1 15 7  7  o 59.84000 0.9784000 59.65000 0.8704000 60.04000 1.752000  -0.3867000     1.957000  
1 1 1 15 7  8  o 40.39000 0.9467000 39.13000 0.9833000 41.64000 1.618000  -2.514000      1.893000  
1 1 1 15 7  9  o 40.67000 0.6197000 41.34000 0.8176000 40.01000 0.9314000 1.332000       1.239000  
1 1 1 15 7  10 o 67.24000 0.7001000 67.70000 0.9259000 66.78000 1.050000  0.9140000      1.400000  
1 1 1 15 7  11 o 107.9000 1.006000  108.3000 1.325000  107.4000 1.514000  0.8419000      2.012000  
1 1 1 15 7  12 o 10.99000 2.015000  8.520000 3.078000  13.45000 2.600000  -4.931000      4.030000  
1 1 1 15 7  13 o 69.79000 0.7606000 69.67000 1.073000  69.92000 1.078000  -0.2546000     1.521000  
1 1 1 15 7  14 o 6.002000 1.812000  5.671000 2.517000  6.333000 2.607000  -0.6627000     3.624000  
1 1 1 15 7  15 o 73.85000 0.7373000 73.24000 1.106000  74.45000 0.9751000 -1.213000      1.475000  
1 1 1 15 7  16 o 67.93000 0.7017000 67.27000 1.052000  68.58000 0.9292000 -1.308000      1.403000  
1 1 1 15 7  17 o 41.76000 0.6139000 41.70000 0.9220000 41.83000 0.8109000 -0.1304000     1.228000  
1 1 1 15 7  18 o 24.02000 0.8860000 24.55000 1.395000  23.50000 1.093000  1.055000       1.772000  
1 1 1 15 7  19 o 50.84000 0.7651000 48.85000 1.148000  52.84000 1.012000  -3.989000      1.530000  
1 1 1 15 7  20 o 34.77000 0.7138000 34.39000 1.126000  35.15000 0.8779000 -0.7609000     1.428000  
1 1 1 15 7  21 o 59.02000 0.6484000 58.00000 0.8295000 60.05000 0.9968000 -2.053000      1.297000  
1 1 1 15 7  22 o 19.47000 0.8001000 19.21000 0.9997000 19.74000 1.249000  -0.5311000     1.600000  
1 1 1 15 7  23 o 28.04000 0.6074000 28.33000 0.7583000 27.75000 0.9491000 0.5780000      1.215000  
1 1 1 15 7  24 o 84.95000 0.9042000 84.13000 0.9432000 85.76000 1.543000  -1.633000      1.808000  
1 1 1 15 7  25 o 32.04000 0.5531000 31.62000 0.6640000 32.46000 0.8847000 -0.8355000     1.106000  
1 1 1 15 7  26 o 74.37000 0.7054000 73.90000 0.8528000 74.84000 1.124000  -0.9383000     1.411000  
1 1 1 15 7  27 o 41.78000 0.5416000 40.16000 0.6507000 43.40000 0.8660000 -3.243000      1.083000  
1 1 1 15 7  28 o 19.39000 0.7224000 18.86000 0.9047000 19.92000 1.126000  -1.062000      1.445000  
1 1 1 15 7  29 o 24.94000 0.6334000 23.68000 0.8315000 26.20000 0.9559000 -2.516000      1.267000  
1 1 1 15 7  30 o 15.69000 0.8134000 15.25000 1.217000  16.13000 1.079000  -0.8788000     1.627000  
1 1 1 15 7  31 o 15.46000 1.093000  14.04000 1.932000  16.88000 1.024000  -2.848000      2.186000  
1 1 1 15 7  32 f 38.14000 0.6292000 37.09000 1.039000  39.19000 0.7097000 -2.101000      1.258000  
1 1 1 15 7  33 o 39.10000 0.5147000 38.94000 0.7377000 39.25000 0.7181000 -0.3120000     1.029000  
1 1 1 15 7  34 o 11.88000 1.309000  11.39000 2.080000  12.36000 1.590000  -0.9753000     2.618000  
1 1 1 15 7  35 o 42.06000 0.6152000 42.69000 0.9031000 41.44000 0.8358000 1.248000       1.230000  
1 1 1 15 7  36 o 9.736000 1.354000  9.156000 2.058000  10.32000 1.759000  -1.160000      2.707000  
1 1 1 15 7  37 o 17.60000 0.7731000 17.60000 1.113000  17.59000 1.073000  0.7269000E-02  1.546000  
1 1 1 15 7  38 o 16.54000 0.8277000 16.61000 1.192000  16.47000 1.149000  0.1419000      1.655000  
1 1 1 15 7  39 o 44.55000 0.5491000 44.31000 0.7791000 44.80000 0.7741000 -0.4902000     1.098000  
1 1 1 15 7  40 o 9.960000 1.451000  9.450000 2.179000  10.47000 1.917000  -1.020000      2.902000  
1 1 1 15 7  41 o 50.69000 0.7014000 50.45000 1.149000  50.93000 0.8045000 -0.4830000     1.403000  
1 1 1 15 7  42 o 6.793000 1.761000  7.178000 2.389000  6.407000 2.588000  0.7716000      3.522000  
1 1 1 15 7  43 o 25.09000 0.8515000 23.33000 0.9831000 26.85000 1.391000  -3.518000      1.703000  
1 1 1 15 7  44 o 19.96000 0.8024000 19.50000 1.149000  20.41000 1.121000  -0.9111000     1.605000  
1 1 1 15 7  45 o 23.07000 0.7554000 23.02000 1.100000  23.13000 1.036000  -0.1154000     1.511000  
1 1 1 15 7  46 o 12.39000 1.699000  12.94000 2.604000  11.83000 2.183000  1.109000       3.398000  
1 1 1 15 7  47 o 8.289000 1.961000  7.622000 2.923000  8.955000 2.616000  -1.334000      3.922000  
1 1 1 15 7  48 o 12.69000 2.253000  14.42000 3.905000  10.96000 2.249000  3.468000       4.506000  
1 1 1 15 7  49 o 5.822000 1.902000  6.213000 2.994000  5.430000 2.348000  0.7832000      3.805000  
1 1 1 15 7  50 o 18.39000 1.947000  17.43000 3.670000  19.36000 1.299000  -1.925000      3.893000  
1 1 1 15 7  51 o 13.77000 2.203000  14.06000 3.988000  13.49000 1.872000  0.5737000      4.406000  
1 1 1 15 7  52 o 15.63000 1.982000  14.18000 3.647000  17.08000 1.552000  -2.899000      3.964000  
1 1 1 15 7  53 o 9.281000 2.259000  8.854000 3.713000  9.708000 2.574000  -0.8538000     4.518000  
1 1 1 15 7  54 o 16.95000 1.975000  17.20000 3.277000  16.70000 2.204000  0.5032000      3.949000  
1 1 1 15 7  55 o 18.95000 1.914000  17.75000 3.208000  20.15000 2.088000  -2.399000      3.828000  
1 1 1 15 8  0  o 120.8000 1.461000  120.8000 1.461000  120.8000 1.461000  0.000000       0.000000  
1 1 1 15 8  1  o 134.5000 1.231000  134.8000 1.616000  134.1000 1.858000  0.6497000      2.463000  
1 1 1 15 8  2  o 114.3000 1.393000  108.1000 1.871000  120.5000 2.064000  -12.34000      2.786000  
1 1 1 15 8  3  o 79.40000 1.253000  79.59000 1.447000  79.21000 2.046000  0.3774000      2.506000  
1 1 1 15 8  4  o 66.31000 1.016000  66.30000 0.9096000 66.31000 1.817000  -0.3494000E-02 2.032000  
1 1 1 15 8  5  o 65.30000 1.007000  65.71000 0.9098000 64.89000 1.796000  0.8219000      2.014000  
1 1 1 15 8  6  f 78.41000 1.128000  79.60000 1.029000  77.21000 2.008000  2.386000       2.256000  
1 1 1 15 8  7  o 48.63000 1.160000  48.63000 1.160000  ?        ?         ?              ?         
1 1 1 15 8  8  o 52.01000 0.6719000 52.42000 0.9546000 51.60000 0.9458000 0.8238000      1.344000  
1 1 1 15 8  9  o 78.96000 0.7791000 78.81000 1.021000  79.11000 1.177000  -0.3011000     1.558000  
1 1 1 15 8  10 o 89.76000 0.9196000 90.20000 1.308000  89.31000 1.293000  0.8910000      1.839000  
1 1 1 15 8  11 o 118.9000 1.098000  119.1000 1.443000  118.7000 1.656000  0.4491000      2.197000  
1 1 1 15 8  12 o 54.20000 1.181000  54.20000 1.181000  ?        ?         ?              ?         
1 1 1 15 8  13 o 96.40000 0.9124000 96.85000 1.202000  95.96000 1.373000  0.8820000      1.825000  
1 1 1 15 8  14 o 62.53000 0.6746000 62.02000 0.8871000 63.04000 1.017000  -1.022000      1.349000  
1 1 1 15 8  15 o 130.0000 1.196000  130.6000 1.812000  129.5000 1.560000  1.028000       2.391000  
1 1 1 15 8  16 o 47.49000 0.7539000 46.97000 1.160000  48.01000 0.9628000 -1.038000      1.508000  
1 1 1 15 8  17 o 55.11000 0.6457000 55.86000 0.9697000 54.36000 0.8528000 1.498000       1.291000  
1 1 1 15 8  18 o 83.75000 0.9281000 82.25000 1.497000  85.24000 1.097000  -2.983000      1.856000  
1 1 1 15 8  19 o 62.99000 0.7708000 62.18000 1.242000  63.80000 0.9138000 -1.612000      1.542000  
1 1 1 15 8  20 o 58.29000 0.6798000 59.66000 0.9541000 56.93000 0.9686000 2.732000       1.360000  
1 1 1 15 8  21 o 29.89000 0.6806000 29.59000 0.9748000 30.19000 0.9500000 -0.5957000     1.361000  
1 1 1 15 8  22 o 71.80000 0.8221000 70.85000 0.9222000 72.76000 1.361000  -1.915000      1.644000  
1 1 1 15 8  23 o 34.86000 0.5428000 35.25000 0.6589000 34.48000 0.8629000 0.7621000      1.086000  
1 1 1 15 8  24 o 24.87000 0.6023000 25.02000 0.7211000 24.72000 0.9650000 0.3001000      1.205000  
1 1 1 15 8  25 o 47.33000 0.5468000 47.13000 0.6635000 47.52000 0.8693000 -0.3876000     1.094000  
1 1 1 15 8  26 o 31.37000 0.5450000 30.80000 0.6700000 31.93000 0.8599000 -1.127000      1.090000  
1 1 1 15 8  27 o 10.11000 1.297000  9.719000 1.677000  10.51000 1.978000  -0.7898000     2.594000  
1 1 1 15 8  28 o 53.56000 0.5802000 52.92000 0.7011000 54.20000 0.9245000 -1.278000      1.160000  
1 1 1 15 8  29 o 62.36000 0.6298000 62.81000 0.7760000 61.92000 0.9922000 0.8837000      1.260000  
1 1 1 15 8  30 o 43.16000 0.7282000 ?        ?         43.16000 0.7282000 ?              ?         
1 1 1 15 8  31 o 9.426000 1.585000  11.38000 2.371000  7.474000 2.103000  3.903000       3.169000  
1 1 1 15 8  32 o 7.080000 1.444000  5.452000 2.175000  8.708000 1.900000  -3.256000      2.888000  
1 1 1 15 8  33 o 28.01000 0.6527000 27.21000 0.9935000 28.80000 0.8466000 -1.591000      1.305000  
1 1 1 15 8  34 o 18.04000 0.8870000 17.75000 1.400000  18.33000 1.090000  -0.5848000     1.774000  
1 1 1 15 8  35 f 38.04000 0.5261000 38.43000 0.7537000 37.66000 0.7341000 0.7681000      1.052000  
1 1 1 15 8  36 o 47.30000 0.5420000 46.41000 0.7689000 48.19000 0.7641000 -1.786000      1.084000  
1 1 1 15 8  37 o 10.59000 1.266000  10.83000 1.801000  10.35000 1.778000  0.4781000      2.531000  
1 1 1 15 8  38 o 10.56000 1.291000  10.42000 1.917000  10.69000 1.729000  -0.2798000     2.582000  
1 1 1 15 8  39 o 33.59000 0.5576000 33.13000 0.8065000 34.06000 0.7702000 -0.9248000     1.115000  
1 1 1 15 8  40 o 35.62000 0.5456000 36.37000 0.7817000 34.87000 0.7613000 1.507000       1.091000  
1 1 1 15 8  41 o 25.15000 0.6342000 25.25000 0.9150000 25.06000 0.8785000 0.1982000      1.268000  
1 1 1 15 8  42 o 21.52000 0.7233000 21.36000 1.053000  21.67000 0.9915000 -0.3117000     1.447000  
1 1 1 15 8  43 o 26.46000 0.8589000 25.97000 1.294000  26.95000 1.129000  -0.9831000     1.718000  
1 1 1 15 8  44 o 23.17000 0.8105000 22.61000 1.018000  23.74000 1.261000  -1.135000      1.621000  
1 1 1 15 8  45 o 10.93000 1.704000  13.12000 2.205000  8.741000 2.599000  4.384000       3.408000  
1 1 1 15 8  46 o 32.70000 0.8534000 33.14000 1.476000  32.26000 0.8574000 0.8786000      1.707000  
1 1 1 15 8  47 o 5.120000 1.715000  5.205000 2.480000  5.035000 2.369000  0.1698000      3.430000  
1 1 1 15 8  48 o 7.961000 2.387000  8.768000 3.832000  7.154000 2.845000  1.614000       4.773000  
1 1 1 15 8  49 o 15.63000 2.099000  14.20000 3.956000  17.05000 1.403000  -2.852000      4.197000  
1 1 1 15 8  50 o 10.05000 2.305000  10.49000 3.901000  9.619000 2.458000  0.8687000      4.611000  
1 1 1 15 8  51 o 15.25000 2.118000  15.41000 3.881000  15.08000 1.697000  0.3227000      4.236000  
1 1 1 15 8  52 f 14.70000 2.159000  11.96000 4.036000  17.44000 1.536000  -5.482000      4.319000  
1 1 1 15 8  53 o 6.964000 2.220000  8.366000 3.609000  5.562000 2.586000  2.804000       4.440000  
1 1 1 15 8  54 o 28.29000 1.418000  24.96000 2.416000  31.62000 1.485000  -6.661000      2.836000  
1 1 1 15 8  55 o 10.02000 3.481000  ?        ?         10.02000 3.481000  ?              ?         
1 1 1 15 8  56 o 24.57000 2.181000  ?        ?         24.57000 2.181000  ?              ?         
1 1 1 15 9  0  o 32.54000 1.157000  32.54000 1.157000  32.54000 1.157000  0.000000       0.000000  
1 1 1 15 9  1  o 84.20000 0.8194000 85.33000 1.087000  83.07000 1.227000  2.257000       1.639000  
1 1 1 15 9  2  o 75.13000 0.8477000 76.31000 0.9998000 73.95000 1.369000  2.358000       1.695000  
1 1 1 15 9  3  o 103.7000 1.423000  103.8000 1.274000  103.5000 2.546000  0.2778000      2.847000  
1 1 1 15 9  4  o 49.09000 1.041000  38.78000 1.183000  59.40000 1.714000  -20.62000      2.083000  
1 1 1 15 9  5  o 42.75000 0.9224000 43.17000 0.9183000 42.33000 1.600000  0.8446000      1.845000  
1 1 1 15 9  6  o 93.38000 1.009000  93.71000 1.169000  93.06000 1.646000  0.6450000      2.018000  
1 1 1 15 9  7  o 40.85000 0.8342000 35.18000 1.214000  46.51000 1.145000  -11.33000      1.668000  
1 1 1 15 9  8  o 23.78000 1.212000  ?        ?         23.78000 1.212000  ?              ?         
1 1 1 15 9  9  o 77.27000 0.7705000 77.49000 1.016000  77.04000 1.159000  0.4579000      1.541000  
1 1 1 15 9  10 o 91.74000 0.8771000 91.41000 1.148000  92.07000 1.327000  -0.6577000     1.754000  
1 1 1 15 9  11 o 70.38000 0.7208000 70.59000 0.9500000 70.16000 1.084000  0.4318000      1.442000  
1 1 1 15 9  12 f 52.25000 0.6255000 52.71000 0.8239000 51.79000 0.9412000 0.9206000      1.251000  
1 1 1 15 9  13 o 70.92000 0.7224000 71.21000 0.9511000 70.64000 1.088000  0.5716000      1.445000  
1 1 1 15 9  14 o 70.27000 0.7218000 69.80000 0.9436000 70.75000 1.092000  -0.9431000     1.444000  
1 1 1 15 9  15 o 62.56000 0.7187000 62.76000 1.014000  62.36000 1.019000  0.3980000      1.437000  
1 1 1 15 9  16 o 63.38000 0.6865000 63.70000 1.030000  63.07000 0.9078000 0.6258000      1.373000  
1 1 1 15 9  17 o 66.47000 0.7038000 65.25000 1.047000  67.69000 0.9409000 -2.442000      1.408000  
1 1 1 15 9  18 o 46.95000 0.7250000 47.73000 1.107000  46.16000 0.9368000 1.571000       1.450000  
1 1 1 15 9  19 o 15.97000 0.9853000 15.37000 1.329000  16.57000 1.455000  -1.201000      1.971000  
1 1 1 15 9  20 o 57.19000 0.7523000 56.70000 0.9082000 57.69000 1.200000  -0.9896000     1.505000  
1 1 1 15 9  21 o 53.16000 0.6281000 52.77000 0.8612000 53.55000 0.9144000 -0.7839000     1.256000  
1 1 1 15 9  22 o 37.67000 0.5483000 37.44000 0.6993000 37.90000 0.8447000 -0.4651000     1.097000  
1 1 1 15 9  23 o 38.00000 0.5464000 37.52000 0.7111000 38.47000 0.8299000 -0.9433000     1.093000  
1 1 1 15 9  24 o 6.145000 1.570000  5.834000 2.088000  6.457000 2.345000  -0.6226000     3.140000  
1 1 1 15 9  25 o 9.238000 1.382000  10.56000 1.511000  7.912000 2.314000  2.652000       2.764000  
1 1 1 15 9  26 o 27.49000 0.5685000 27.39000 0.6986000 27.60000 0.8971000 -0.2095000     1.137000  
1 1 1 15 9  27 o 21.22000 0.6580000 19.85000 0.8588000 22.59000 0.9972000 -2.745000      1.316000  
1 1 1 15 9  28 o 21.57000 0.6621000 21.56000 0.8331000 21.58000 1.029000  -0.1261000E-01 1.324000  
1 1 1 15 9  29 o 25.22000 0.6917000 24.04000 1.029000  26.41000 0.9243000 -2.368000      1.383000  
1 1 1 15 9  30 o 50.64000 0.6696000 49.35000 1.096000  51.94000 0.7696000 -2.591000      1.339000  
1 1 1 15 9  31 o 44.43000 0.5251000 44.33000 0.7517000 44.52000 0.7334000 -0.1896000     1.050000  
1 1 1 15 9  32 o 70.17000 0.7614000 69.38000 1.086000  70.95000 1.067000  -1.562000      1.523000  
1 1 1 15 9  33 o 37.46000 0.6229000 36.92000 0.9364000 37.99000 0.8216000 -1.069000      1.246000  
1 1 1 15 9  34 o 55.94000 0.5745000 55.87000 0.8205000 56.02000 0.8043000 -0.1505000     1.149000  
1 1 1 15 9  35 o 30.43000 0.5471000 30.04000 0.8010000 30.82000 0.7455000 -0.7749000     1.094000  
1 1 1 15 9  36 o 28.00000 0.5650000 28.13000 0.8189000 27.88000 0.7785000 0.2478000      1.130000  
1 1 1 15 9  37 o 35.21000 0.5327000 35.70000 0.7668000 34.72000 0.7395000 0.9778000      1.065000  
1 1 1 15 9  38 o 15.39000 0.9086000 16.53000 1.247000  14.25000 1.322000  2.285000       1.817000  
1 1 1 15 9  39 o 12.66000 1.111000  12.11000 1.680000  13.22000 1.453000  -1.109000      2.221000  
1 1 1 15 9  40 o 6.188000 1.611000  6.076000 2.312000  6.300000 2.242000  -0.2240000     3.221000  
1 1 1 15 9  41 o 28.13000 0.5947000 28.08000 0.8679000 28.17000 0.8132000 -0.9634000E-01 1.189000  
1 1 1 15 9  42 o 40.05000 0.5527000 40.58000 0.7916000 39.53000 0.7716000 1.052000       1.105000  
1 1 1 15 9  43 o 31.66000 0.5883000 31.38000 0.8481000 31.94000 0.8156000 -0.5535000     1.177000  
1 1 1 15 9  44 o 17.60000 1.155000  17.83000 1.655000  17.36000 1.613000  0.4701000      2.311000  
1 1 1 15 9  45 o 24.33000 0.8991000 24.27000 1.532000  24.40000 0.9416000 -0.1333000     1.798000  
1 1 1 15 9  46 o 37.85000 0.8891000 ?        ?         37.85000 0.8891000 ?              ?         
1 1 1 15 9  47 o 10.36000 2.480000  ?        ?         10.36000 2.480000  ?              ?         
1 1 1 15 9  48 o 21.11000 1.849000  19.19000 3.394000  23.02000 1.466000  -3.834000      3.698000  
1 1 1 15 9  49 o 6.576000 2.124000  8.056000 3.536000  5.096000 2.354000  2.960000       4.248000  
1 1 1 15 9  50 o 11.39000 2.119000  9.216000 3.836000  13.56000 1.800000  -4.346000      4.238000  
1 1 1 15 9  51 o 13.82000 2.280000  14.47000 4.128000  13.18000 1.937000  1.294000       4.559000  
1 1 1 15 9  52 o 14.82000 2.388000  14.39000 4.176000  15.26000 2.318000  -0.8764000     4.776000  
1 1 1 15 9  53 o 6.120000 2.761000  ?        ?         6.120000 2.761000  ?              ?         
1 1 1 15 9  54 o 7.062000 3.054000  ?        ?         7.062000 3.054000  ?              ?         
1 1 1 15 9  55 o 8.181000 3.419000  ?        ?         8.181000 3.419000  ?              ?         
1 1 1 15 10 0  f 37.70000 0.9374000 37.70000 0.9374000 37.70000 0.9374000 0.000000       0.000000  
1 1 1 15 10 1  o 66.05000 1.293000  66.05000 1.293000  ?        ?         ?              ?         
1 1 1 15 10 2  o 96.12000 1.377000  96.11000 1.376000  96.13000 2.387000  -0.2634000E-01 2.755000  
1 1 1 15 10 3  o 41.36000 1.022000  38.92000 1.284000  43.81000 1.591000  -4.894000      2.045000  
1 1 1 15 10 4  o 76.68000 0.8720000 76.63000 1.001000  76.72000 1.428000  -0.8245000E-01 1.744000  
1 1 1 15 10 5  o 47.56000 1.159000  47.56000 1.159000  ?        ?         ?              ?         
1 1 1 15 10 6  o 36.31000 0.8185000 34.46000 1.311000  38.17000 0.9805000 -3.713000      1.637000  
1 1 1 15 10 7  o 85.41000 0.8278000 85.71000 1.087000  85.12000 1.249000  0.5944000      1.656000  
1 1 1 15 10 8  o 64.34000 0.8169000 65.56000 1.043000  63.12000 1.257000  2.431000       1.634000  
1 1 1 15 10 9  o 102.4000 0.9628000 102.5000 1.265000  102.2000 1.452000  0.2813000      1.926000  
1 1 1 15 10 10 o 94.40000 0.8985000 94.67000 1.182000  94.14000 1.354000  0.5325000      1.797000  
1 1 1 15 10 11 o 91.27000 0.8759000 91.17000 1.148000  91.36000 1.323000  -0.1894000     1.752000  
1 1 1 15 10 12 o 64.84000 0.6897000 64.89000 0.9065000 64.78000 1.040000  0.1112000      1.379000  
1 1 1 15 10 13 f 66.01000 0.6968000 65.69000 0.9140000 66.33000 1.052000  -0.6418000     1.394000  
1 1 1 15 10 14 o 65.74000 0.7019000 65.83000 0.9225000 65.65000 1.058000  0.1839000      1.404000  
1 1 1 15 10 15 o 54.48000 0.7860000 52.97000 0.9907000 55.99000 1.220000  -3.026000      1.572000  
1 1 1 15 10 16 o 77.25000 0.9185000 77.20000 1.416000  77.29000 1.170000  -0.8980000E-01 1.837000  
1 1 1 15 10 17 o 83.73000 0.9802000 83.37000 1.223000  84.09000 1.532000  -0.7174000     1.960000  
1 1 1 15 10 18 o 31.97000 0.7118000 32.37000 0.7393000 31.57000 1.217000  0.7933000      1.424000  
1 1 1 15 10 19 o 20.63000 0.7341000 21.52000 0.8579000 19.75000 1.192000  1.766000       1.468000  
1 1 1 15 10 20 o 10.58000 1.297000  10.88000 1.623000  10.28000 2.023000  0.6028000      2.594000  
1 1 1 15 10 21 o 68.34000 0.7282000 67.65000 1.010000  69.04000 1.049000  -1.384000      1.456000  
1 1 1 15 10 22 o 31.45000 0.5813000 31.87000 0.7867000 31.03000 0.8560000 0.8351000      1.163000  
1 1 1 15 10 23 o 10.83000 1.257000  10.92000 1.580000  10.74000 1.956000  0.1826000      2.514000  
1 1 1 15 10 24 o 52.05000 0.5873000 51.55000 0.7628000 52.55000 0.8932000 -0.9971000     1.175000  
1 1 1 15 10 25 o 29.80000 0.5486000 29.23000 0.6879000 30.36000 0.8549000 -1.137000      1.097000  
1 1 1 15 10 26 o 51.33000 0.5605000 51.52000 0.6945000 51.13000 0.8799000 0.3944000      1.121000  
1 1 1 15 10 27 o 23.40000 0.6174000 23.31000 0.7737000 23.50000 0.9622000 -0.1915000     1.235000  
1 1 1 15 10 28 o 47.41000 0.7181000 48.01000 1.150000  46.81000 0.8600000 1.200000       1.436000  
1 1 1 15 10 29 o 43.64000 0.6093000 44.01000 0.8728000 43.27000 0.8505000 0.7439000      1.219000  
1 1 1 15 10 30 o 19.31000 0.7435000 18.82000 1.022000  19.80000 1.080000  -0.9866000     1.487000  
1 1 1 15 10 31 f 41.15000 0.6033000 41.38000 0.8944000 40.92000 0.8100000 0.4582000      1.207000  
1 1 1 15 10 32 o 54.54000 0.6620000 54.25000 0.9656000 54.83000 0.9060000 -0.5786000     1.324000  
1 1 1 15 10 33 o 16.95000 0.7874000 16.85000 1.180000  17.06000 1.043000  -0.2166000     1.575000  
1 1 1 15 10 34 o 41.60000 0.5247000 41.25000 0.7585000 41.94000 0.7252000 -0.6866000     1.049000  
1 1 1 15 10 35 o 34.15000 0.5272000 34.32000 0.7598000 33.97000 0.7311000 0.3497000      1.054000  
1 1 1 15 10 36 o 5.594000 1.535000  5.138000 2.147000  6.049000 2.195000  -0.9104000     3.070000  
1 1 1 15 10 37 o 7.186000 1.585000  6.465000 2.316000  7.908000 2.163000  -1.443000      3.169000  
1 1 1 15 10 38 o 20.96000 0.7083000 20.51000 1.060000  21.41000 0.9397000 -0.8945000     1.417000  
1 1 1 15 10 39 o 4.511000 1.423000  4.208000 1.952000  4.814000 2.072000  -0.6059000     2.846000  
1 1 1 15 10 40 o 24.44000 0.6362000 24.78000 0.9193000 24.09000 0.8798000 0.6880000      1.272000  
1 1 1 15 10 41 o 30.70000 0.5764000 30.41000 0.8385000 31.00000 0.7910000 -0.5882000     1.153000  
1 1 1 15 10 42 o 7.332000 1.666000  7.543000 2.410000  7.121000 2.300000  0.4219000      3.332000  
1 1 1 15 10 43 o 32.21000 0.5866000 32.10000 0.8616000 32.33000 0.7964000 -0.2222000     1.173000  
1 1 1 15 10 44 f 20.86000 1.033000  20.72000 1.599000  21.01000 1.309000  -0.2967000     2.066000  
1 1 1 15 10 45 o 18.20000 1.209000  18.72000 1.814000  17.68000 1.597000  1.045000       2.417000  
1 1 1 15 10 46 o 8.383000 2.317000  8.616000 3.816000  8.150000 2.629000  0.4663000      4.634000  
1 1 1 15 10 47 o 26.05000 1.685000  24.35000 3.176000  27.75000 1.130000  -3.392000      3.371000  
1 1 1 15 10 48 f 14.95000 1.640000  ?        ?         14.95000 1.640000  ?              ?         
1 1 1 15 10 49 o 11.86000 2.434000  11.90000 4.158000  11.82000 2.532000  0.8072000E-01  4.868000  
1 1 1 15 10 50 o 10.09000 2.527000  10.85000 4.066000  9.338000 3.000000  1.509000       5.053000  
1 1 1 15 10 51 o 37.16000 1.363000  33.03000 2.326000  41.29000 1.423000  -8.257000      2.727000  
1 1 1 15 10 52 o 11.72000 3.187000  ?        ?         11.72000 3.187000  ?              ?         
1 1 1 15 10 53 o 33.78000 1.555000  ?        ?         33.78000 1.555000  ?              ?         
1 1 1 15 10 54 o 13.37000 3.071000  ?        ?         13.37000 3.071000  ?              ?         
1 1 1 15 10 55 o 10.70000 3.714000  ?        ?         10.70000 3.714000  ?              ?         
1 1 1 15 11 0  o 141.8000 3.404000  141.8000 3.404000  141.8000 3.404000  0.000000       0.000000  
1 1 1 15 11 1  o 117.7000 2.018000  ?        ?         117.7000 2.018000  ?              ?         
1 1 1 15 11 3  o 126.8000 1.251000  127.5000 1.778000  126.1000 1.759000  1.444000       2.501000  
1 1 1 15 11 4  o 98.77000 1.224000  98.22000 1.726000  99.31000 1.738000  -1.088000      2.449000  
1 1 1 15 11 5  o 38.23000 0.8831000 43.84000 1.235000  32.62000 1.262000  11.22000       1.766000  
1 1 1 15 11 6  o 69.87000 0.7736000 68.79000 1.081000  70.95000 1.107000  -2.156000      1.547000  
1 1 1 15 11 7  o 125.7000 1.160000  126.1000 1.526000  125.3000 1.749000  0.8027000      2.321000  
1 1 1 15 11 8  o 137.4000 1.259000  137.5000 1.651000  137.2000 1.901000  0.3665000      2.518000  
1 1 1 15 11 9  o 86.72000 1.111000  80.67000 1.485000  92.77000 1.653000  -12.10000      2.222000  
1 1 1 15 11 10 o 28.52000 1.431000  28.52000 1.431000  ?        ?         ?              ?         
1 1 1 15 11 11 o 66.39000 0.7033000 66.47000 0.9242000 66.30000 1.060000  0.1711000      1.407000  
1 1 1 15 11 12 o 72.37000 0.7468000 72.82000 0.9865000 71.91000 1.121000  0.9123000      1.494000  
1 1 1 15 11 13 o 99.86000 1.015000  98.76000 1.425000  101.0000 1.446000  -2.195000      2.030000  
1 1 1 15 11 14 o 86.45000 0.8457000 85.46000 1.101000  87.43000 1.284000  -1.965000      1.691000  
1 1 1 15 11 15 o 38.78000 0.7281000 39.97000 0.8185000 37.60000 1.204000  2.367000       1.456000  
1 1 1 15 11 16 o 30.64000 0.7473000 30.02000 0.9407000 31.25000 1.161000  -1.234000      1.495000  
1 1 1 15 11 17 o 55.57000 0.6165000 55.17000 0.7867000 55.98000 0.9495000 -0.8142000     1.233000  
1 1 1 15 11 18 o 62.38000 0.6481000 63.49000 0.8479000 61.28000 0.9805000 2.208000       1.296000  
1 1 1 15 11 19 o 67.80000 0.6825000 67.39000 0.8802000 68.21000 1.043000  -0.8181000     1.365000  
1 1 1 15 11 20 o 52.41000 0.5860000 51.43000 0.7473000 53.39000 0.9028000 -1.966000      1.172000  
1 1 1 15 11 21 o 59.86000 0.6661000 59.76000 0.9280000 59.96000 0.9557000 -0.1998000     1.332000  
1 1 1 15 11 22 o 19.73000 0.7439000 18.99000 1.026000  20.47000 1.077000  -1.485000      1.488000  
1 1 1 15 11 23 o 32.64000 0.5514000 32.00000 0.7275000 33.29000 0.8289000 -1.286000      1.103000  
1 1 1 15 11 24 o 38.09000 0.5508000 37.12000 0.7191000 39.06000 0.8345000 -1.945000      1.102000  
1 1 1 15 11 25 o 60.42000 0.6375000 60.12000 0.8330000 60.71000 0.9653000 -0.5890000     1.275000  
1 1 1 15 11 26 o 3.909000 1.271000  4.439000 1.926000  3.380000 1.659000  1.059000       2.542000  
1 1 1 15 11 27 o 60.29000 0.6852000 60.09000 0.9712000 60.49000 0.9668000 -0.3991000     1.370000  
1 1 1 15 11 28 o 46.81000 0.6154000 46.33000 0.8775000 47.29000 0.8631000 -0.9597000     1.231000  
1 1 1 15 11 29 o 20.09000 0.6912000 19.80000 0.8810000 20.39000 1.065000  -0.5929000     1.382000  
1 1 1 15 11 30 o 57.40000 0.7566000 56.83000 0.9678000 57.96000 1.163000  -1.130000      1.513000  
1 1 1 15 11 31 o 8.765000 1.645000  9.203000 2.461000  8.326000 2.182000  0.8769000      3.289000  
1 1 1 15 11 32 o 12.90000 0.9750000 12.92000 1.462000  12.89000 1.290000  0.2921000E-01  1.950000  
1 1 1 15 11 33 o 32.67000 0.5786000 33.81000 0.7756000 31.53000 0.8588000 2.280000       1.157000  
1 1 1 15 11 34 o 21.04000 0.6562000 20.92000 0.9830000 21.16000 0.8694000 -0.2321000     1.312000  
1 1 1 15 11 35 o 23.95000 0.6101000 24.34000 0.8840000 23.56000 0.8411000 0.7753000      1.220000  
1 1 1 15 11 36 o 32.59000 0.5462000 32.63000 0.7950000 32.54000 0.7493000 0.8931000E-01  1.092000  
1 1 1 15 11 37 o 6.792000 1.622000  7.728000 2.347000  5.856000 2.239000  1.872000       3.244000  
1 1 1 15 11 38 o 30.27000 0.5773000 30.30000 0.8381000 30.25000 0.7941000 0.5391000E-01  1.155000  
1 1 1 15 11 39 o 24.01000 0.6467000 23.29000 0.9653000 24.72000 0.8608000 -1.432000      1.293000  
1 1 1 15 11 40 o 19.19000 0.7604000 19.32000 1.123000  19.06000 1.025000  0.2587000      1.521000  
1 1 1 15 11 41 o 20.88000 0.7185000 20.32000 1.078000  21.45000 0.9501000 -1.126000      1.437000  
1 1 1 15 11 42 o 18.85000 0.7885000 19.26000 1.135000  18.45000 1.095000  0.8105000      1.577000  
1 1 1 15 11 43 o 14.17000 1.351000  13.41000 2.344000  14.94000 1.343000  -1.529000      2.701000  
1 1 1 15 11 44 o 32.03000 0.7304000 31.80000 1.220000  32.26000 0.8038000 -0.4568000     1.461000  
1 1 1 15 11 45 o 17.99000 2.192000  15.66000 4.036000  20.31000 1.712000  -4.657000      4.384000  
1 1 1 15 11 46 o 33.40000 1.295000  32.45000 2.252000  34.35000 1.277000  -1.894000      2.589000  
1 1 1 15 11 47 o 13.24000 2.301000  12.55000 4.224000  13.93000 1.825000  -1.374000      4.601000  
1 1 1 15 11 48 o 14.53000 2.431000  ?        ?         14.53000 2.431000  ?              ?         
1 1 1 15 11 49 o 23.50000 1.628000  ?        ?         23.50000 1.628000  ?              ?         
1 1 1 15 11 50 o 27.48000 1.552000  ?        ?         27.48000 1.552000  ?              ?         
1 1 1 15 11 51 o 14.20000 2.720000  ?        ?         14.20000 2.720000  ?              ?         
1 1 1 15 11 52 o 22.40000 1.918000  ?        ?         22.40000 1.918000  ?              ?         
1 1 1 15 11 53 o 13.73000 3.058000  ?        ?         13.73000 3.058000  ?              ?         
1 1 1 15 11 54 o 4.982000 2.450000  ?        ?         4.982000 2.450000  ?              ?         
1 1 1 15 12 0  o 110.7000 1.913000  110.7000 1.913000  110.7000 1.913000  0.000000       0.000000  
1 1 1 15 12 1  o 160.0000 1.908000  158.8000 2.679000  161.1000 2.719000  -2.250000      3.816000  
1 1 1 15 12 2  o 154.4000 1.848000  158.9000 2.691000  149.9000 2.535000  9.013000       3.697000  
1 1 1 15 12 3  o 56.86000 0.8531000 56.16000 1.219000  57.55000 1.194000  -1.388000      1.706000  
1 1 1 15 12 4  o 31.38000 0.9153000 ?        ?         31.38000 0.9153000 ?              ?         
1 1 1 15 12 5  o 101.8000 1.149000  101.3000 1.770000  102.2000 1.465000  -0.9541000     2.297000  
1 1 1 15 12 6  o 150.3000 1.373000  150.7000 2.079000  149.9000 1.794000  0.8646000      2.746000  
1 1 1 15 12 7  o 79.42000 1.055000  68.80000 1.351000  90.04000 1.621000  -21.24000      2.110000  
1 1 1 15 12 8  f 57.21000 0.7945000 58.38000 1.233000  56.04000 1.003000  2.343000       1.589000  
1 1 1 15 12 9  o 107.4000 1.010000  107.9000 1.329000  106.8000 1.521000  1.103000       2.020000  
1 1 1 15 12 10 o 63.01000 0.8558000 60.92000 1.329000  65.09000 1.078000  -4.172000      1.712000  
1 1 1 15 12 11 o 71.46000 0.7957000 70.36000 1.116000  72.56000 1.134000  -2.201000      1.591000  
1 1 1 15 12 12 o 70.52000 0.7382000 69.96000 0.9620000 71.08000 1.120000  -1.120000      1.476000  
1 1 1 15 12 13 o 41.08000 0.7272000 41.85000 0.8266000 40.31000 1.197000  1.543000       1.454000  
1 1 1 15 12 14 o 71.43000 0.7293000 70.91000 0.9581000 71.94000 1.100000  -1.029000      1.459000  
1 1 1 15 12 15 o 63.52000 0.7956000 64.11000 1.013000  62.92000 1.227000  1.192000       1.591000  
1 1 1 15 12 16 o 20.20000 0.9074000 18.77000 1.202000  21.62000 1.359000  -2.847000      1.815000  
1 1 1 15 12 17 o 29.52000 0.6452000 27.93000 0.7294000 31.11000 1.065000  -3.175000      1.290000  
1 1 1 15 12 18 o 21.45000 0.6764000 20.96000 0.8516000 21.93000 1.051000  -0.9645000     1.353000  
1 1 1 15 12 19 o 23.33000 0.6256000 22.10000 0.8120000 24.56000 0.9520000 -2.460000      1.251000  
1 1 1 15 12 20 o 30.54000 0.5559000 31.15000 0.7026000 29.93000 0.8616000 1.220000       1.112000  
1 1 1 15 12 21 o 39.71000 0.5674000 39.84000 0.7807000 39.58000 0.8236000 0.2632000      1.135000  
1 1 1 15 12 22 o 18.64000 0.7852000 19.35000 1.033000  17.94000 1.182000  1.410000       1.570000  
1 1 1 15 12 23 o 83.12000 0.8503000 82.66000 1.189000  83.57000 1.216000  -0.9033000     1.701000  
1 1 1 15 12 24 o 16.66000 0.8493000 17.13000 1.081000  16.19000 1.310000  0.9398000      1.699000  
1 1 1 15 12 25 o 42.23000 0.5530000 41.82000 0.7273000 42.64000 0.8333000 -0.8217000     1.106000  
1 1 1 15 12 26 o 65.46000 0.8068000 65.23000 1.251000  65.70000 1.019000  -0.4725000     1.614000  
1 1 1 15 12 27 o 22.67000 0.7299000 22.60000 1.081000  22.73000 0.9814000 -0.1360000     1.460000  
1 1 1 15 12 28 o 38.12000 0.5323000 37.49000 0.6604000 38.75000 0.8350000 -1.258000      1.065000  
1 1 1 15 12 29 o 23.45000 0.7315000 23.14000 0.9449000 23.76000 1.117000  -0.6179000     1.463000  
1 1 1 15 12 30 o 20.57000 0.8011000 20.59000 1.025000  20.55000 1.231000  0.4119000E-01  1.602000  
1 1 1 15 12 31 f 7.093000 1.488000  5.977000 2.210000  8.209000 1.993000  -2.232000      2.976000  
1 1 1 15 12 32 o 16.26000 0.7826000 16.01000 1.177000  16.51000 1.031000  -0.4993000     1.565000  
1 1 1 15 12 33 o 31.72000 0.5326000 31.84000 0.7819000 31.60000 0.7233000 0.2406000      1.065000  
1 1 1 15 12 34 o 18.52000 0.7259000 18.49000 1.089000  18.56000 0.9600000 -0.7009000E-01 1.452000  
1 1 1 15 12 35 o 6.660000 1.583000  6.185000 2.314000  7.136000 2.162000  -0.9505000     3.167000  
1 1 1 15 12 36 o 21.24000 0.6965000 20.58000 1.033000  21.89000 0.9346000 -1.309000      1.393000  
1 1 1 15 12 37 o 15.26000 0.9171000 15.02000 1.375000  15.50000 1.214000  -0.4845000     1.834000  
1 1 1 15 12 38 o 25.93000 0.6106000 25.42000 0.8980000 26.45000 0.8275000 -1.038000      1.221000  
1 1 1 15 12 39 o 23.00000 0.6556000 22.82000 0.9819000 23.18000 0.8692000 -0.3641000     1.311000  
1 1 1 15 12 40 o 23.75000 0.6535000 23.96000 0.9677000 23.54000 0.8785000 0.4220000      1.307000  
1 1 1 15 12 41 o 6.411000 1.634000  6.335000 2.361000  6.486000 2.260000  -0.1509000     3.268000  
1 1 1 15 12 42 o 26.90000 0.7812000 26.41000 1.322000  27.40000 0.8322000 -0.9898000     1.562000  
1 1 1 15 12 43 o 16.90000 1.080000  17.92000 1.759000  15.87000 1.254000  2.046000       2.161000  
1 1 1 15 12 44 o 19.84000 1.819000  18.13000 3.458000  21.55000 1.129000  -3.424000      3.638000  
1 1 1 15 12 45 o 14.32000 2.297000  12.13000 4.165000  16.51000 1.938000  -4.371000      4.594000  
1 1 1 15 12 46 o 9.655000 2.420000  8.436000 3.718000  10.87000 3.098000  -2.438000      4.840000  
1 1 1 15 12 47 o 11.23000 4.116000  11.23000 4.116000  ?        ?         ?              ?         
1 1 1 15 12 48 o 14.73000 2.533000  ?        ?         14.73000 2.533000  ?              ?         
1 1 1 15 12 49 o 6.906000 2.948000  ?        ?         6.906000 2.948000  ?              ?         
1 1 1 15 12 50 o 11.36000 3.216000  ?        ?         11.36000 3.216000  ?              ?         
1 1 1 15 12 51 o 15.29000 2.687000  ?        ?         15.29000 2.687000  ?              ?         
1 1 1 15 12 52 o 11.14000 3.409000  ?        ?         11.14000 3.409000  ?              ?         
1 1 1 15 13 0  o 94.32000 1.376000  94.32000 1.376000  94.32000 1.376000  0.000000       0.000000  
1 1 1 15 13 1  o 46.96000 0.9731000 ?        ?         46.96000 0.9731000 ?              ?         
1 1 1 15 13 2  f 75.44000 0.8677000 75.49000 1.411000  75.39000 1.010000  0.1046000      1.735000  
1 1 1 15 13 3  o 73.02000 0.8914000 73.42000 1.379000  72.62000 1.130000  0.7937000      1.783000  
1 1 1 15 13 4  o 50.50000 0.7848000 50.06000 1.222000  50.94000 0.9849000 -0.8819000     1.570000  
1 1 1 15 13 5  f 36.35000 0.8461000 34.41000 1.353000  38.29000 1.017000  -3.880000      1.692000  
1 1 1 15 13 6  o 16.51000 1.646000  ?        ?         16.51000 1.646000  ?              ?         
1 1 1 15 13 7  o 56.04000 1.019000  ?        ?         56.04000 1.019000  ?              ?         
1 1 1 15 13 8  o 95.74000 1.092000  94.33000 1.673000  97.15000 1.404000  -2.822000      2.184000  
1 1 1 15 13 9  o 64.14000 0.8416000 62.13000 1.294000  66.15000 1.076000  -4.022000      1.683000  
1 1 1 15 13 10 o 48.70000 0.7268000 49.78000 0.8435000 47.62000 1.184000  2.156000       1.454000  
1 1 1 15 13 11 o 43.78000 0.6199000 43.98000 0.8204000 43.57000 0.9297000 0.4098000      1.240000  
1 1 1 15 13 12 o 34.86000 0.6275000 34.46000 0.8368000 35.26000 0.9354000 -0.7973000     1.255000  
1 1 1 15 13 13 o 37.22000 0.6048000 35.95000 0.7967000 38.50000 0.9102000 -2.551000      1.210000  
1 1 1 15 13 14 f 17.58000 0.9786000 18.39000 0.9438000 16.76000 1.715000  1.627000       1.957000  
1 1 1 15 13 15 o 19.67000 0.8220000 19.12000 0.9072000 20.21000 1.371000  -1.084000      1.644000  
1 1 1 15 13 16 o 50.00000 0.6516000 50.46000 0.7446000 49.54000 1.069000  0.9170000      1.303000  
1 1 1 15 13 17 o 34.89000 0.6243000 34.27000 0.6986000 35.51000 1.035000  -1.249000      1.249000  
1 1 1 15 13 18 o 38.09000 0.6125000 38.93000 0.6987000 37.25000 1.006000  1.682000       1.225000  
1 1 1 15 13 19 o 50.77000 0.5768000 51.38000 0.7485000 50.16000 0.8780000 1.226000       1.154000  
1 1 1 15 13 20 o 30.80000 0.5614000 31.81000 0.7119000 29.80000 0.8683000 2.015000       1.123000  
1 1 1 15 13 21 o 15.48000 0.8667000 15.83000 1.078000  15.14000 1.357000  0.6948000      1.733000  
1 1 1 15 13 22 o 34.84000 0.5726000 33.32000 0.7938000 36.36000 0.8254000 -3.040000      1.145000  
1 1 1 15 13 23 o 67.34000 0.7241000 68.15000 1.025000  66.52000 1.023000  1.627000       1.448000  
1 1 1 15 13 24 o 33.27000 0.5818000 33.26000 0.8072000 33.27000 0.8380000 -0.5314000E-02 1.164000  
1 1 1 15 13 25 o 32.27000 0.6863000 31.83000 1.087000  32.71000 0.8387000 -0.8793000     1.373000  
1 1 1 15 13 26 o 28.75000 0.7096000 27.95000 1.132000  29.55000 0.8564000 -1.599000      1.419000  
1 1 1 15 13 27 o 35.66000 0.5511000 35.15000 0.7386000 36.17000 0.8182000 -1.023000      1.102000  
1 1 1 15 13 28 o 36.43000 0.6280000 35.97000 0.7777000 36.89000 0.9862000 -0.9224000     1.256000  
1 1 1 15 13 29 o 30.09000 0.6553000 31.06000 0.8330000 29.13000 1.012000  1.939000       1.311000  
1 1 1 15 13 30 o 13.48000 0.9870000 14.28000 1.188000  12.68000 1.576000  1.594000       1.974000  
1 1 1 15 13 31 o 40.78000 0.5179000 40.61000 0.7487000 40.94000 0.7157000 -0.3320000     1.036000  
1 1 1 15 13 32 o 16.70000 0.7816000 16.57000 1.187000  16.84000 1.017000  -0.2729000     1.563000  
1 1 1 15 13 33 o 4.583000 1.396000  4.079000 1.892000  5.087000 2.053000  -1.008000      2.792000  
1 1 1 15 13 34 o 37.47000 0.5313000 37.35000 0.7808000 37.58000 0.7207000 -0.2238000     1.063000  
1 1 1 15 13 35 o 28.15000 0.5897000 28.40000 0.8677000 27.90000 0.7987000 0.4985000      1.179000  
1 1 1 15 13 36 o 17.34000 0.8406000 15.83000 1.333000  18.85000 1.025000  -3.023000      1.681000  
1 1 1 15 13 37 o 18.82000 0.7560000 18.79000 1.130000  18.85000 1.005000  -0.5896000E-01 1.512000  
1 1 1 15 13 38 o 25.76000 0.6174000 26.24000 0.9065000 25.28000 0.8383000 0.9556000      1.235000  
1 1 1 15 13 39 o 21.44000 0.7021000 21.43000 1.059000  21.44000 0.9224000 -0.1477000E-01 1.404000  
1 1 1 15 13 40 o 5.813000 1.559000  4.992000 2.181000  6.633000 2.229000  -1.641000      3.119000  
1 1 1 15 13 41 o 11.48000 1.533000  13.30000 2.367000  9.652000 1.948000  3.651000       3.066000  
1 1 1 15 13 42 o 16.78000 1.114000  17.41000 1.865000  16.15000 1.220000  1.258000       2.228000  
1 1 1 15 13 43 o 10.38000 2.429000  12.46000 4.182000  8.298000 2.475000  4.163000       4.859000  
1 1 1 15 13 44 o 17.76000 2.224000  13.07000 4.298000  22.45000 1.147000  -9.384000      4.448000  
1 1 1 15 13 45 o 19.26000 2.178000  18.61000 3.967000  19.91000 1.797000  -1.301000      4.355000  
1 1 1 15 13 46 f 17.06000 2.342000  13.85000 4.364000  20.28000 1.702000  -6.434000      4.685000  
1 1 1 15 13 49 o 5.335000 2.516000  ?        ?         5.335000 2.516000  ?              ?         
1 1 1 15 13 50 o 6.642000 2.908000  ?        ?         6.642000 2.908000  ?              ?         
1 1 1 15 13 51 o 10.69000 3.271000  ?        ?         10.69000 3.271000  ?              ?         
1 1 1 15 14 0  o 59.75000 1.026000  59.75000 1.026000  59.75000 1.026000  0.000000       0.000000  
1 1 1 15 14 1  o 13.04000 1.613000  6.142000 2.834000  19.95000 1.540000  -13.81000      3.225000  
1 1 1 15 14 2  o 26.09000 1.616000  ?        ?         26.09000 1.616000  ?              ?         
1 1 1 15 14 3  o 93.77000 1.021000  93.85000 1.665000  93.69000 1.180000  0.1541000      2.041000  
1 1 1 15 14 4  o 60.81000 1.285000  ?        ?         60.81000 1.285000  ?              ?         
1 1 1 15 14 5  o 53.98000 0.7604000 54.35000 1.170000  53.61000 0.9714000 0.7357000      1.521000  
1 1 1 15 14 6  o 21.00000 1.068000  24.84000 1.430000  17.16000 1.588000  7.680000       2.137000  
1 1 1 15 14 7  o 72.09000 0.7842000 72.95000 1.118000  71.22000 1.100000  1.727000       1.568000  
1 1 1 15 14 8  o 76.39000 0.9165000 76.58000 1.428000  76.19000 1.149000  0.3972000      1.833000  
1 1 1 15 14 9  o 26.42000 1.332000  ?        ?         26.42000 1.332000  ?              ?         
1 1 1 15 14 10 o 83.77000 0.8695000 83.49000 1.226000  84.06000 1.233000  -0.5666000     1.739000  
1 1 1 15 14 11 o 27.63000 1.286000  27.63000 1.286000  ?        ?         ?              ?         
1 1 1 15 14 12 o 17.40000 1.052000  16.67000 1.324000  18.14000 1.635000  -1.467000      2.104000  
1 1 1 15 14 13 o 44.05000 0.6335000 44.15000 0.7179000 43.95000 1.044000  0.1986000      1.267000  
1 1 1 15 14 14 o 37.57000 0.6735000 37.76000 0.8492000 37.38000 1.045000  0.3807000      1.347000  
1 1 1 15 14 15 f 47.46000 0.6473000 47.41000 0.7339000 47.50000 1.066000  -0.8876000E-01 1.295000  
1 1 1 15 14 16 o 79.75000 0.8733000 80.48000 1.016000  79.01000 1.421000  1.465000       1.747000  
1 1 1 15 14 17 o 47.40000 0.6429000 47.65000 0.7400000 47.15000 1.051000  0.5045000      1.286000  
1 1 1 15 14 18 o 91.28000 0.9773000 92.05000 1.135000  90.52000 1.592000  1.525000       1.955000  
1 1 1 15 14 19 f 26.46000 0.7177000 24.49000 0.9565000 28.44000 1.070000  -3.951000      1.435000  
1 1 1 15 14 20 o 50.55000 0.5771000 50.44000 0.7430000 50.66000 0.8832000 -0.2237000     1.154000  
1 1 1 15 14 21 o 34.30000 0.5445000 34.51000 0.6996000 34.08000 0.8344000 0.4240000      1.089000  
1 1 1 15 14 22 o 70.46000 0.7014000 71.09000 0.9197000 69.83000 1.059000  1.263000       1.403000  
1 1 1 15 14 23 o 23.94000 0.6610000 24.49000 0.9007000 23.38000 0.9678000 1.106000       1.322000  
1 1 1 15 14 24 o 39.63000 0.7722000 39.32000 1.305000  39.93000 0.8257000 -0.6102000     1.544000  
1 1 1 15 14 25 o 24.73000 0.7979000 23.94000 1.295000  25.52000 0.9325000 -1.576000      1.596000  
1 1 1 15 14 26 o 52.64000 0.5978000 52.21000 0.7917000 53.07000 0.8959000 -0.8618000     1.196000  
1 1 1 15 14 27 o 29.56000 0.6932000 29.81000 0.9509000 29.32000 1.009000  0.4961000      1.386000  
1 1 1 15 14 28 o 15.63000 0.9534000 15.74000 1.216000  15.52000 1.468000  0.2245000      1.907000  
1 1 1 15 14 29 o 27.58000 0.5752000 27.99000 0.7375000 27.17000 0.8829000 0.8227000      1.150000  
1 1 1 15 14 30 o 22.96000 0.6381000 22.78000 0.8364000 23.13000 0.9640000 -0.3525000     1.276000  
1 1 1 15 14 31 o 26.90000 0.5713000 26.41000 0.8616000 27.39000 0.7504000 -0.9786000     1.143000  
1 1 1 15 14 32 o 28.69000 0.5488000 28.42000 0.8169000 28.95000 0.7332000 -0.5333000     1.098000  
1 1 1 15 14 33 o 12.71000 1.042000  12.31000 1.611000  13.11000 1.323000  -0.8013000     2.085000  
1 1 1 15 14 34 o 16.19000 0.8716000 15.48000 1.367000  16.90000 1.081000  -1.421000      1.743000  
1 1 1 15 14 35 o 28.84000 0.5755000 28.39000 0.8606000 29.29000 0.7643000 -0.8928000     1.151000  
1 1 1 15 14 36 o 41.55000 0.5406000 41.75000 0.7925000 41.35000 0.7355000 0.3974000      1.081000  
1 1 1 15 14 37 o 29.41000 0.5775000 29.54000 0.8542000 29.27000 0.7774000 0.2644000      1.155000  
1 1 1 15 14 38 o 21.74000 0.6835000 22.00000 1.024000  21.47000 0.9057000 0.5284000      1.367000  
1 1 1 15 14 39 o 26.71000 0.6166000 26.92000 0.9255000 26.50000 0.8149000 0.4218000      1.233000  
1 1 1 15 14 40 o 17.60000 1.042000  18.53000 1.724000  16.68000 1.171000  1.852000       2.084000  
1 1 1 15 14 41 o 23.13000 0.8657000 22.68000 1.480000  23.58000 0.8992000 -0.9021000     1.731000  
1 1 1 15 14 42 o 18.11000 2.108000  16.84000 4.040000  19.39000 1.205000  -2.555000      4.216000  
1 1 1 15 14 43 o 7.019000 2.239000  8.039000 3.680000  5.998000 2.551000  2.041000       4.477000  
1 1 1 15 14 44 o 20.70000 2.048000  21.40000 3.709000  20.01000 1.739000  1.397000       4.096000  
1 1 1 15 14 45 o 31.24000 1.434000  ?        ?         31.24000 1.434000  ?              ?         
1 1 1 15 14 46 o 23.75000 1.736000  ?        ?         23.75000 1.736000  ?              ?         
1 1 1 15 14 47 o 10.11000 3.336000  ?        ?         10.11000 3.336000  ?              ?         
1 1 1 15 15 0  o 58.65000 1.245000  58.65000 1.245000  58.65000 1.245000  0.000000       0.000000  
1 1 1 15 15 1  o 134.0000 1.234000  135.1000 1.879000  132.8000 1.600000  2.248000       2.468000  
1 1 1 15 15 2  f 75.00000 0.9861000 79.99000 1.461000  70.00000 1.325000  9.982000       1.972000  
1 1 1 15 15 3  o 102.0000 0.9622000 102.5000 1.462000  101.4000 1.251000  1.180000       1.924000  
1 1 1 15 15 4  o 19.75000 1.571000  ?        ?         19.75000 1.571000  ?              ?         
1 1 1 15 15 5  o 68.02000 0.8399000 68.51000 1.304000  67.53000 1.059000  0.9799000      1.680000  
1 1 1 15 15 6  o 36.38000 1.090000  ?        ?         36.38000 1.090000  ?              ?         
1 1 1 15 15 7  o 41.18000 0.5854000 42.09000 0.8874000 40.26000 0.7636000 1.829000       1.171000  
1 1 1 15 15 8  o 52.85000 0.6486000 53.07000 0.9233000 52.63000 0.9112000 0.4405000      1.297000  
1 1 1 15 15 9  o 51.26000 0.6395000 51.28000 0.9061000 51.25000 0.9026000 0.3056000E-01  1.279000  
1 1 1 15 15 10 o 74.39000 0.7378000 74.60000 1.115000  74.19000 0.9665000 0.4067000      1.476000  
1 1 1 15 15 11 o 36.42000 0.8678000 36.42000 0.8678000 ?        ?         ?              ?         
1 1 1 15 15 12 o 36.15000 0.6465000 36.55000 0.7158000 35.75000 1.077000  0.7985000      1.293000  
1 1 1 15 15 13 o 90.40000 0.9741000 90.34000 1.119000  90.45000 1.595000  -0.1135000     1.948000  
1 1 1 15 15 14 o 53.84000 0.6825000 54.21000 0.7787000 53.48000 1.121000  0.7258000      1.365000  
1 1 1 15 15 15 o 20.35000 0.8334000 19.64000 0.9726000 21.06000 1.354000  -1.425000      1.667000  
1 1 1 15 15 16 o 36.85000 0.6199000 37.25000 0.7021000 36.44000 1.022000  0.8193000      1.240000  
1 1 1 15 15 17 f 79.35000 0.8661000 81.44000 1.026000  77.25000 1.396000  4.187000       1.732000  
1 1 1 15 15 18 o 15.06000 1.450000  15.06000 1.450000  ?        ?         ?              ?         
1 1 1 15 15 19 o 9.247000 1.558000  8.924000 1.941000  9.570000 2.438000  -0.6461000     3.117000  
1 1 1 15 15 20 o 27.77000 0.6566000 28.90000 0.7365000 26.64000 1.087000  2.258000       1.313000  
1 1 1 15 15 21 o 20.54000 0.7023000 21.57000 0.8756000 19.50000 1.098000  2.070000       1.405000  
1 1 1 15 15 22 o 10.37000 1.349000  10.27000 1.882000  10.47000 1.933000  -0.1939000     2.697000  
1 1 1 15 15 23 o 36.06000 0.6479000 36.67000 0.9934000 35.45000 0.8322000 1.219000       1.296000  
1 1 1 15 15 24 o 37.21000 0.6658000 37.39000 1.042000  37.03000 0.8288000 0.3521000      1.332000  
1 1 1 15 15 25 o 30.17000 0.6926000 30.61000 1.080000  29.73000 0.8679000 0.8850000      1.385000  
1 1 1 15 15 26 o 28.40000 0.7123000 28.05000 0.9827000 28.74000 1.031000  -0.6906000     1.425000  
1 1 1 15 15 27 o 13.01000 1.192000  14.03000 1.395000  11.98000 1.933000  2.054000       2.384000  
1 1 1 15 15 28 o 30.01000 0.5855000 30.25000 0.7973000 29.77000 0.8576000 0.4823000      1.171000  
1 1 1 15 15 29 o 19.03000 0.7668000 17.95000 1.114000  20.10000 1.054000  -2.148000      1.534000  
1 1 1 15 15 30 o 26.44000 0.6158000 27.90000 0.8372000 24.98000 0.9033000 2.921000       1.232000  
1 1 1 15 15 31 o 9.950000 1.416000  11.08000 1.795000  8.818000 2.190000  2.265000       2.832000  
1 1 1 15 15 32 o 12.06000 1.125000  11.70000 1.759000  12.43000 1.403000  -0.7373000     2.250000  
1 1 1 15 15 33 o 52.25000 0.5687000 52.30000 0.8254000 52.20000 0.7825000 0.9901000E-01  1.137000  
1 1 1 15 15 34 o 40.24000 0.5382000 39.87000 0.7868000 40.61000 0.7345000 -0.7336000     1.076000  
1 1 1 15 15 35 f 12.02000 1.137000  11.63000 1.759000  12.40000 1.440000  -0.7644000     2.273000  
1 1 1 15 15 36 o 15.68000 0.9224000 14.18000 1.494000  17.18000 1.082000  -2.993000      1.845000  
1 1 1 15 15 37 o 5.542000 1.555000  5.106000 2.193000  5.978000 2.205000  -0.8721000     3.109000  
1 1 1 15 15 38 o 46.17000 0.5574000 45.83000 0.8143000 46.52000 0.7614000 -0.6967000     1.115000  
1 1 1 15 15 39 o 10.30000 1.690000  9.984000 2.870000  10.62000 1.785000  -0.6339000     3.380000  
1 1 1 15 15 40 o 19.01000 1.003000  18.76000 1.708000  19.26000 1.053000  -0.4998000     2.006000  
1 1 1 15 15 41 o 10.09000 2.441000  11.33000 4.273000  8.845000 2.362000  2.481000       4.882000  
1 1 1 15 15 42 o 16.09000 2.457000  13.52000 4.572000  18.66000 1.803000  -5.140000      4.915000  
1 1 1 15 15 43 o 14.18000 2.426000  ?        ?         14.18000 2.426000  ?              ?         
1 1 1 15 15 44 o 15.13000 2.392000  ?        ?         15.13000 2.392000  ?              ?         
1 1 1 15 15 45 o 22.11000 1.818000  ?        ?         22.11000 1.818000  ?              ?         
1 1 1 15 15 46 o 25.38000 1.735000  ?        ?         25.38000 1.735000  ?              ?         
1 1 1 15 15 47 o 16.93000 2.321000  ?        ?         16.93000 2.321000  ?              ?         
1 1 1 15 15 48 o 28.40000 1.593000  ?        ?         28.40000 1.593000  ?              ?         
1 1 1 15 16 0  o 83.02000 1.510000  83.02000 1.510000  83.02000 1.510000  0.000000       0.000000  
1 1 1 15 16 1  o 115.5000 0.9932000 115.9000 1.409000  115.2000 1.400000  0.6268000      1.986000  
1 1 1 15 16 2  o 29.92000 1.182000  ?        ?         29.92000 1.182000  ?              ?         
1 1 1 15 16 3  o 65.50000 0.6822000 65.46000 1.031000  65.54000 0.8932000 -0.8636000E-01 1.364000  
1 1 1 15 16 4  o 50.38000 0.6027000 50.17000 0.9137000 50.58000 0.7862000 -0.4169000     1.205000  
1 1 1 15 16 5  f 32.15000 0.8996000 ?        ?         32.15000 0.8996000 ?              ?         
1 1 1 15 16 6  o 48.70000 0.6576000 48.76000 1.066000  48.63000 0.7699000 0.1274000      1.315000  
1 1 1 15 16 7  o 40.08000 0.7561000 ?        ?         40.08000 0.7561000 ?              ?         
1 1 1 15 16 8  f 42.12000 0.5733000 42.33000 0.8658000 41.90000 0.7518000 0.4221000      1.147000  
1 1 1 15 16 9  o 44.66000 0.6116000 44.90000 0.8656000 44.42000 0.8643000 0.4850000      1.223000  
1 1 1 15 16 10 o 33.64000 0.5586000 33.08000 0.7159000 34.20000 0.8577000 -1.124000      1.117000  
1 1 1 15 16 11 f 13.82000 1.034000  13.88000 1.281000  13.76000 1.625000  0.1149000      2.069000  
1 1 1 15 16 12 o 46.97000 0.6476000 47.34000 0.7397000 46.61000 1.063000  0.7355000      1.295000  
1 1 1 15 16 13 o 13.32000 1.240000  13.37000 1.330000  13.26000 2.094000  0.1145000      2.481000  
1 1 1 15 16 14 o 53.57000 0.7199000 53.75000 0.9062000 53.39000 1.119000  0.3572000      1.440000  
1 1 1 15 16 15 o 22.99000 0.7620000 23.28000 0.8454000 22.71000 1.268000  0.5628000      1.524000  
1 1 1 15 16 16 o 56.00000 0.6847000 56.97000 0.7968000 55.02000 1.114000  1.951000       1.369000  
1 1 1 15 16 17 o 10.56000 1.575000  8.480000 2.388000  12.65000 2.054000  -4.168000      3.149000  
1 1 1 15 16 18 o 44.88000 0.6297000 46.67000 0.7272000 43.10000 1.028000  3.572000       1.259000  
1 1 1 15 16 19 o 16.11000 0.9509000 16.19000 1.093000  16.04000 1.557000  0.1465000      1.902000  
1 1 1 15 16 20 o 30.16000 0.6316000 29.91000 0.7335000 30.41000 1.028000  -0.5020000     1.263000  
1 1 1 15 16 21 o 30.66000 0.6548000 31.17000 0.8154000 30.15000 1.025000  1.017000       1.310000  
1 1 1 15 16 22 o 31.37000 0.7194000 30.51000 1.038000  32.23000 0.9961000 -1.722000      1.439000  
1 1 1 15 16 23 o 57.82000 0.6684000 58.58000 0.9549000 57.05000 0.9356000 1.533000       1.337000  
1 1 1 15 16 24 o 31.31000 0.6242000 31.90000 0.9007000 30.72000 0.8645000 1.182000       1.248000  
1 1 1 15 16 25 o 69.73000 0.9186000 69.84000 1.304000  69.63000 1.294000  0.2088000      1.837000  
1 1 1 15 16 26 o 6.144000 1.650000  6.640000 2.381000  5.647000 2.283000  0.9934000      3.299000  
1 1 1 15 16 27 o 18.49000 0.7847000 17.90000 1.127000  19.09000 1.092000  -1.185000      1.569000  
1 1 1 15 16 28 o 48.35000 0.5843000 48.84000 0.7931000 47.85000 0.8582000 0.9857000      1.169000  
1 1 1 15 16 29 o 24.10000 0.6508000 24.17000 0.9128000 24.04000 0.9277000 0.1290000      1.302000  
1 1 1 15 16 30 o 26.04000 0.6231000 26.32000 0.8583000 25.75000 0.9035000 0.5765000      1.246000  
1 1 1 15 16 31 o 8.181000 1.565000  6.552000 2.379000  9.811000 2.034000  -3.259000      3.129000  
1 1 1 15 16 32 o 60.61000 0.6593000 60.67000 0.8754000 60.55000 0.9861000 0.1176000      1.319000  
1 1 1 15 16 33 o 26.13000 0.6056000 25.82000 0.9199000 26.45000 0.7879000 -0.6343000     1.211000  
1 1 1 15 16 34 o 5.639000 1.566000  5.587000 2.264000  5.690000 2.163000  -0.1027000     3.131000  
1 1 1 15 16 35 o 42.52000 0.5396000 42.29000 0.7877000 42.74000 0.7376000 -0.4498000     1.079000  
1 1 1 15 16 36 o 21.22000 0.7193000 20.99000 1.093000  21.45000 0.9350000 -0.4602000     1.439000  
1 1 1 15 16 37 o 8.477000 1.589000  7.968000 2.389000  8.986000 2.096000  -1.018000      3.178000  
1 1 1 15 16 38 o 11.72000 1.565000  11.84000 2.646000  11.61000 1.670000  0.2252000      3.129000  
1 1 1 15 16 39 o 15.23000 1.296000  14.23000 2.286000  16.24000 1.220000  -2.011000      2.591000  
1 1 1 15 16 40 o 25.63000 1.875000  21.67000 3.505000  29.59000 1.336000  -7.918000      3.751000  
1 1 1 15 16 41 o 15.57000 2.018000  ?        ?         15.57000 2.018000  ?              ?         
1 1 1 15 16 42 o 18.10000 1.943000  ?        ?         18.10000 1.943000  ?              ?         
1 1 1 15 16 43 o 36.07000 1.410000  ?        ?         36.07000 1.410000  ?              ?         
1 1 1 15 16 44 o 30.78000 1.541000  ?        ?         30.78000 1.541000  ?              ?         
1 1 1 15 16 45 o 19.79000 2.026000  ?        ?         19.79000 2.026000  ?              ?         
1 1 1 15 16 46 o 22.44000 1.864000  ?        ?         22.44000 1.864000  ?              ?         
1 1 1 15 17 0  o 83.82000 1.071000  83.82000 1.071000  83.82000 1.071000  0.000000       0.000000  
1 1 1 15 17 1  o 96.73000 0.9141000 96.79000 1.382000  96.67000 1.197000  0.1222000      1.828000  
1 1 1 15 17 2  o 53.13000 0.7387000 53.36000 0.9661000 52.89000 1.118000  0.4645000      1.477000  
1 1 1 15 17 3  o 51.36000 0.6064000 51.96000 0.8111000 50.76000 0.9016000 1.206000       1.213000  
1 1 1 15 17 4  o 30.11000 0.6578000 30.46000 0.9356000 29.76000 0.9249000 0.6940000      1.316000  
1 1 1 15 17 5  o 27.69000 0.6438000 27.97000 0.9701000 27.40000 0.8466000 0.5707000      1.288000  
1 1 1 15 17 6  o 35.22000 0.5855000 34.20000 0.8923000 36.23000 0.7583000 -2.031000      1.171000  
1 1 1 15 17 7  o 53.01000 0.7166000 53.12000 1.107000  52.91000 0.9106000 0.2020000      1.433000  
1 1 1 15 17 8  o 35.28000 0.7451000 31.80000 1.024000  38.75000 1.082000  -6.949000      1.490000  
1 1 1 15 17 9  o 63.10000 0.6938000 63.29000 0.9714000 62.91000 0.9910000 0.3731000      1.388000  
1 1 1 15 17 10 o 5.473000 2.380000  5.473000 2.380000  ?        ?         ?              ?         
1 1 1 15 17 11 o 65.43000 0.6679000 65.91000 0.8761000 64.95000 1.008000  0.9521000      1.336000  
1 1 1 15 17 12 f 33.95000 0.6149000 34.31000 0.8632000 33.59000 0.8760000 0.7155000      1.230000  
1 1 1 15 17 13 o 28.33000 0.6802000 27.96000 0.7529000 28.71000 1.133000  -0.7523000     1.360000  
1 1 1 15 17 14 o 15.27000 1.048000  15.17000 1.158000  15.36000 1.748000  -0.1911000     2.097000  
1 1 1 15 17 15 o 37.15000 0.6225000 38.61000 0.7095000 35.70000 1.023000  2.907000       1.245000  
1 1 1 15 17 16 o 38.54000 0.6206000 38.60000 0.7072000 38.48000 1.020000  0.1274000      1.241000  
1 1 1 15 17 17 o 5.591000 1.646000  4.565000 2.069000  6.617000 2.559000  -2.051000      3.291000  
1 1 1 15 17 18 o 8.469000 1.638000  8.867000 1.956000  8.072000 2.629000  0.7952000      3.277000  
1 1 1 15 17 19 o 22.85000 0.7400000 22.29000 0.8683000 23.40000 1.198000  -1.112000      1.480000  
1 1 1 15 17 20 o 51.82000 0.6931000 51.64000 0.8639000 52.00000 1.084000  -0.3609000     1.386000  
1 1 1 15 17 21 o 19.94000 0.9513000 21.32000 1.283000  18.56000 1.405000  2.764000       1.903000  
1 1 1 15 17 22 f 23.80000 0.7201000 25.38000 0.8413000 22.23000 1.169000  3.148000       1.440000  
1 1 1 15 17 23 o 19.48000 0.8744000 19.24000 1.202000  19.71000 1.270000  -0.4677000     1.749000  
1 1 1 15 17 24 o 19.87000 0.9708000 19.83000 1.170000  19.90000 1.550000  -0.7060000E-01 1.942000  
1 1 1 15 17 25 o 24.26000 0.6371000 24.22000 0.8509000 24.30000 0.9484000 -0.8113000E-01 1.274000  
1 1 1 15 17 26 o 19.31000 0.7864000 19.88000 1.094000  18.74000 1.130000  1.140000       1.573000  
1 1 1 15 17 27 o 23.84000 0.6824000 24.66000 0.9681000 23.03000 0.9620000 1.631000       1.365000  
1 1 1 15 17 28 o 32.21000 0.5806000 31.85000 0.7965000 32.58000 0.8450000 -0.7311000     1.161000  
1 1 1 15 17 29 o 26.96000 0.6251000 27.16000 0.8650000 26.76000 0.9028000 0.4035000      1.250000  
1 1 1 15 17 30 o 26.76000 0.6428000 26.40000 0.8981000 27.12000 0.9199000 -0.7199000     1.286000  
1 1 1 15 17 31 o 28.11000 0.6372000 28.70000 0.8755000 27.52000 0.9261000 1.182000       1.274000  
1 1 1 15 17 32 o 25.60000 0.6711000 25.49000 0.9320000 25.71000 0.9659000 -0.2196000     1.342000  
1 1 1 15 17 33 o 37.96000 0.5829000 37.90000 0.7966000 38.02000 0.8512000 -0.1169000     1.166000  
1 1 1 15 17 34 o 20.48000 0.7732000 19.41000 1.136000  21.56000 1.050000  -2.149000      1.546000  
1 1 1 15 17 35 o 18.71000 0.7772000 18.72000 1.170000  18.71000 1.024000  0.6514000E-02  1.554000  
1 1 1 15 17 36 o 8.498000 1.580000  7.710000 2.435000  9.285000 2.015000  -1.575000      3.161000  
1 1 1 15 17 37 o 16.15000 1.148000  16.11000 1.956000  16.20000 1.200000  -0.8930000E-01 2.295000  
1 1 1 15 17 38 o 31.72000 0.8130000 32.54000 1.260000  30.90000 1.028000  1.644000       1.626000  
1 1 1 15 17 39 o 9.590000 2.629000  11.85000 4.457000  7.330000 2.788000  4.521000       5.257000  
1 1 1 15 17 40 o 10.70000 2.814000  ?        ?         10.70000 2.814000  ?              ?         
1 1 1 15 17 41 o 23.89000 1.544000  ?        ?         23.89000 1.544000  ?              ?         
1 1 1 15 17 42 o 18.73000 1.925000  ?        ?         18.73000 1.925000  ?              ?         
1 1 1 15 17 43 o 13.47000 2.760000  ?        ?         13.47000 2.760000  ?              ?         
1 1 1 15 17 44 o 30.63000 1.512000  ?        ?         30.63000 1.512000  ?              ?         
1 1 1 15 18 0  o 73.29000 0.9607000 73.29000 0.9607000 73.29000 0.9607000 0.000000       0.000000  
1 1 1 15 18 1  o 41.39000 0.7264000 41.70000 1.031000  41.08000 1.024000  0.6201000      1.453000  
1 1 1 15 18 2  o 76.97000 0.7029000 77.91000 1.005000  76.03000 0.9830000 1.876000       1.406000  
1 1 1 15 18 3  o 59.65000 0.7854000 56.49000 1.204000  62.81000 1.009000  -6.316000      1.571000  
1 1 1 15 18 4  o 31.56000 0.7292000 36.09000 1.063000  27.03000 0.9987000 9.058000       1.458000  
1 1 1 15 18 5  o 52.84000 0.7355000 53.94000 0.9350000 51.74000 1.136000  2.195000       1.471000  
1 1 1 15 18 6  o 82.28000 0.9492000 83.54000 1.225000  81.02000 1.450000  2.523000       1.898000  
1 1 1 15 18 7  o 52.12000 0.7455000 47.84000 0.9065000 56.39000 1.184000  -8.549000      1.491000  
1 1 1 15 18 8  o 89.92000 0.9133000 91.05000 1.301000  88.78000 1.282000  2.264000       1.827000  
1 1 1 15 18 9  o 45.70000 0.7629000 40.75000 1.030000  50.66000 1.125000  -9.907000      1.526000  
1 1 1 15 18 10 o 51.78000 0.6305000 51.46000 0.8736000 52.10000 0.9093000 -0.6371000     1.261000  
1 1 1 15 18 11 o 87.62000 0.8373000 88.12000 1.100000  87.12000 1.263000  1.003000       1.675000  
1 1 1 15 18 12 o 11.96000 1.924000  11.96000 1.924000  ?        ?         ?              ?         
1 1 1 15 18 13 o 66.36000 0.6751000 67.26000 0.8871000 65.46000 1.018000  1.802000       1.350000  
1 1 1 15 18 14 f 36.83000 0.6308000 36.61000 0.7254000 37.05000 1.032000  -0.4470000     1.262000  
1 1 1 15 18 15 o 47.39000 0.6471000 48.79000 0.7473000 45.98000 1.057000  2.804000       1.294000  
1 1 1 15 18 16 o 11.29000 1.527000  7.454000 2.471000  15.12000 1.795000  -7.670000      3.054000  
1 1 1 15 18 17 o 43.01000 0.6347000 44.34000 0.7320000 41.68000 1.037000  2.661000       1.269000  
1 1 1 15 18 18 o 16.17000 1.038000  16.49000 1.158000  15.84000 1.724000  0.6401000      2.077000  
1 1 1 15 18 19 o 59.55000 0.8281000 61.17000 1.180000  57.94000 1.162000  3.232000       1.656000  
1 1 1 15 18 20 o 45.54000 0.7382000 44.54000 1.031000  46.55000 1.057000  -2.009000      1.476000  
1 1 1 15 18 21 f 69.29000 0.7888000 70.72000 0.9307000 67.85000 1.274000  2.862000       1.578000  
1 1 1 15 18 22 o 33.15000 0.7965000 34.57000 0.9082000 31.73000 1.309000  2.841000       1.593000  
1 1 1 15 18 23 o 29.69000 0.7944000 29.60000 0.9380000 29.79000 1.282000  -0.1893000     1.589000  
1 1 1 15 18 24 o 24.70000 0.6965000 24.77000 0.8570000 24.63000 1.098000  0.1443000      1.393000  
1 1 1 15 18 25 o 11.21000 1.364000  12.33000 1.534000  10.09000 2.255000  2.242000       2.727000  
1 1 1 15 18 26 o 53.34000 0.6751000 54.27000 0.7998000 52.42000 1.088000  1.850000       1.350000  
1 1 1 15 18 27 o 60.31000 0.6458000 61.21000 0.8563000 59.42000 0.9670000 1.785000       1.292000  
1 1 1 15 18 28 o 19.44000 0.8257000 19.96000 1.158000  18.92000 1.177000  1.041000       1.651000  
1 1 1 15 18 29 o 6.049000 1.618000  7.075000 2.398000  5.023000 2.173000  2.053000       3.236000  
1 1 1 15 18 30 o 25.62000 0.6682000 25.77000 0.9333000 25.46000 0.9566000 0.3087000      1.336000  
1 1 1 15 18 31 o 38.84000 0.5915000 37.87000 0.8120000 39.80000 0.8604000 -1.928000      1.183000  
1 1 1 15 18 32 o 46.31000 0.6000000 46.35000 0.8158000 46.27000 0.8801000 0.7821000E-01  1.200000  
1 1 1 15 18 33 o 42.80000 0.5946000 42.50000 0.8147000 43.11000 0.8664000 -0.6153000     1.189000  
1 1 1 15 18 34 o 34.59000 0.6017000 34.04000 0.8317000 35.15000 0.8697000 -1.114000      1.203000  
1 1 1 15 18 35 o 16.37000 1.008000  16.74000 1.330000  16.00000 1.516000  0.7480000      2.017000  
1 1 1 15 18 36 o 11.53000 1.720000  12.22000 2.646000  10.84000 2.197000  1.386000       3.439000  
1 1 1 15 18 37 o 24.18000 0.9419000 23.14000 1.506000  25.22000 1.132000  -2.079000      1.884000  
1 1 1 15 18 38 o 24.52000 1.402000  ?        ?         24.52000 1.402000  ?              ?         
1 1 1 15 18 39 o 6.183000 2.633000  ?        ?         6.183000 2.633000  ?              ?         
1 1 1 15 18 40 o 7.018000 2.830000  ?        ?         7.018000 2.830000  ?              ?         
1 1 1 15 18 41 o 6.480000 2.748000  ?        ?         6.480000 2.748000  ?              ?         
1 1 1 15 18 42 o 12.69000 2.550000  ?        ?         12.69000 2.550000  ?              ?         
1 1 1 15 18 43 o 20.57000 1.864000  ?        ?         20.57000 1.864000  ?              ?         
1 1 1 15 19 0  o 33.86000 0.7633000 33.86000 0.7633000 33.86000 0.7633000 0.000000       0.000000  
1 1 1 15 19 1  o 26.69000 0.6060000 26.63000 0.8651000 26.76000 0.8487000 -0.1264000     1.212000  
1 1 1 15 19 2  o 41.57000 0.5331000 42.00000 0.7615000 41.13000 0.7462000 0.8735000      1.066000  
1 1 1 15 19 3  f 43.23000 0.5412000 43.48000 0.7739000 42.98000 0.7568000 0.4915000      1.082000  
1 1 1 15 19 4  o 32.69000 0.7372000 33.08000 0.9267000 32.30000 1.147000  0.7862000      1.474000  
1 1 1 15 19 5  o 91.24000 0.8291000 92.00000 1.025000  90.49000 1.303000  1.513000       1.658000  
1 1 1 15 19 6  o 62.02000 0.8956000 57.61000 1.250000  66.43000 1.283000  -8.826000      1.791000  
1 1 1 15 19 7  o 52.40000 0.7279000 52.82000 1.139000  51.97000 0.9066000 0.8530000      1.456000  
1 1 1 15 19 8  o 76.48000 0.7517000 77.49000 0.9942000 75.47000 1.128000  2.015000       1.503000  
1 1 1 15 19 9  o 33.99000 0.9244000 33.99000 0.9244000 ?        ?         ?              ?         
1 1 1 15 19 10 o 51.57000 0.6232000 51.35000 0.8643000 51.79000 0.8981000 -0.4444000     1.246000  
1 1 1 15 19 11 o 46.86000 0.6045000 47.13000 0.8446000 46.58000 0.8649000 0.5534000      1.209000  
1 1 1 15 19 12 o 49.84000 0.5821000 50.16000 0.7574000 49.53000 0.8841000 0.6237000      1.164000  
1 1 1 15 19 13 o 28.19000 0.6129000 29.15000 0.7653000 27.22000 0.9576000 1.937000       1.226000  
1 1 1 15 19 14 o 59.37000 0.6326000 60.88000 0.8352000 57.86000 0.9504000 3.024000       1.265000  
1 1 1 15 19 15 o 24.01000 0.8220000 22.98000 1.077000  25.05000 1.242000  -2.066000      1.644000  
1 1 1 15 19 16 o 78.31000 0.8692000 78.57000 1.002000  78.05000 1.420000  0.5182000      1.738000  
1 1 1 15 19 17 o 33.68000 0.6872000 33.57000 0.8465000 33.79000 1.083000  -0.2181000     1.374000  
1 1 1 15 19 18 o 66.94000 0.8934000 66.35000 1.250000  67.53000 1.277000  -1.181000      1.787000  
1 1 1 15 19 19 o 5.827000 1.761000  5.421000 2.398000  6.233000 2.578000  -0.8125000     3.521000  
1 1 1 15 19 20 o 63.60000 0.7917000 64.24000 1.022000  62.97000 1.210000  1.266000       1.583000  
1 1 1 15 19 21 o 46.91000 0.8335000 47.86000 0.9042000 45.96000 1.401000  1.899000       1.667000  
1 1 1 15 19 22 o 24.68000 0.8268000 24.39000 0.8930000 24.98000 1.392000  -0.5867000     1.654000  
1 1 1 15 19 23 o 33.54000 0.6730000 33.60000 0.8986000 33.48000 1.002000  0.1181000      1.346000  
1 1 1 15 19 24 o 24.59000 0.7111000 24.57000 0.8931000 24.60000 1.107000  -0.2405000E-01 1.422000  
1 1 1 15 19 25 o 9.742000 1.548000  10.31000 1.886000  9.169000 2.455000  1.145000       3.096000  
1 1 1 15 19 26 o 19.96000 0.8520000 20.07000 1.055000  19.85000 1.338000  0.2183000      1.704000  
1 1 1 15 19 27 o 45.89000 0.6521000 46.88000 0.7757000 44.90000 1.048000  1.982000       1.304000  
1 1 1 15 19 28 o 14.85000 1.124000  15.58000 1.349000  14.12000 1.799000  1.460000       2.248000  
1 1 1 15 19 29 o 40.39000 0.6619000 40.65000 0.8610000 40.13000 1.006000  0.5253000      1.324000  
1 1 1 15 19 30 o 26.26000 0.6966000 27.39000 0.9738000 25.13000 0.9962000 2.263000       1.393000  
1 1 1 15 19 31 o 39.89000 0.5457000 39.39000 0.8030000 40.38000 0.7391000 -0.9936000     1.091000  
1 1 1 15 19 32 o 10.77000 1.421000  10.96000 2.003000  10.59000 2.017000  0.3682000      2.843000  
1 1 1 15 19 33 o 6.267000 1.680000  6.234000 2.389000  6.300000 2.363000  -0.6528000E-01 3.360000  
1 1 1 15 19 34 o 28.30000 0.7298000 28.16000 1.008000  28.44000 1.055000  -0.2735000     1.460000  
1 1 1 15 19 35 o 18.16000 1.145000  17.44000 1.860000  18.88000 1.336000  -1.436000      2.290000  
1 1 1 15 19 36 o 14.20000 1.745000  ?        ?         14.20000 1.745000  ?              ?         
1 1 1 15 19 37 o 6.487000 2.683000  ?        ?         6.487000 2.683000  ?              ?         
1 1 1 15 19 38 o 22.05000 1.575000  ?        ?         22.05000 1.575000  ?              ?         
1 1 1 15 19 39 o 6.911000 2.833000  ?        ?         6.911000 2.833000  ?              ?         
1 1 1 15 20 0  o 6.280000 2.796000  6.280000 2.796000  6.280000 2.796000  0.000000       0.000000  
1 1 1 15 20 1  o 20.66000 0.7099000 21.00000 0.9796000 20.31000 1.028000  0.6863000      1.420000  
1 1 1 15 20 2  o 18.39000 0.8185000 18.65000 1.079000  18.14000 1.232000  0.5152000      1.637000  
1 1 1 15 20 3  o 38.18000 0.5552000 37.07000 0.7141000 39.28000 0.8502000 -2.212000      1.110000  
1 1 1 15 20 4  o 41.02000 0.5394000 40.81000 0.6624000 41.22000 0.8516000 -0.4109000     1.079000  
1 1 1 15 20 5  o 35.94000 0.5439000 35.91000 0.6729000 35.96000 0.8547000 -0.5180000E-01 1.088000  
1 1 1 15 20 6  o 25.46000 0.6217000 25.80000 0.7556000 25.13000 0.9874000 0.6763000      1.243000  
1 1 1 15 20 7  o 25.74000 0.6439000 26.06000 0.8241000 25.43000 0.9896000 0.6367000      1.288000  
1 1 1 15 20 8  o 50.76000 0.5869000 50.22000 0.7630000 51.30000 0.8920000 -1.078000      1.174000  
1 1 1 15 20 9  o 38.12000 0.6126000 38.01000 0.8907000 38.23000 0.8411000 -0.2215000     1.225000  
1 1 1 15 20 10 o 39.32000 0.6870000 39.89000 1.081000  38.74000 0.8480000 1.151000       1.374000  
1 1 1 15 20 11 o 51.87000 0.6269000 52.55000 0.8795000 51.18000 0.8935000 1.366000       1.254000  
1 1 1 15 20 12 o 58.08000 0.7370000 57.91000 0.9249000 58.26000 1.148000  -0.3429000     1.474000  
1 1 1 15 20 13 o 31.83000 0.6325000 31.32000 0.8970000 32.33000 0.8919000 -1.007000      1.265000  
1 1 1 15 20 14 o 38.29000 0.5599000 38.93000 0.7179000 37.66000 0.8595000 1.272000       1.120000  
1 1 1 15 20 15 o 42.23000 0.6454000 42.78000 0.7395000 41.67000 1.058000  1.108000       1.291000  
1 1 1 15 20 16 o 52.56000 0.7144000 52.88000 0.8871000 52.23000 1.120000  0.6447000      1.429000  
1 1 1 15 20 17 o 47.27000 0.7541000 46.40000 1.052000  48.15000 1.081000  -1.749000      1.508000  
1 1 1 15 20 18 f 30.45000 0.7283000 31.51000 0.9410000 29.38000 1.112000  2.122000       1.457000  
1 1 1 15 20 19 o 15.50000 1.187000  16.37000 1.445000  14.63000 1.883000  1.736000       2.374000  
1 1 1 15 20 20 o 23.85000 0.9328000 23.58000 1.085000  24.13000 1.517000  -0.5473000     1.866000  
1 1 1 15 20 21 o 33.26000 0.7745000 34.82000 0.7623000 31.70000 1.348000  3.122000       1.549000  
1 1 1 15 20 22 o 41.81000 0.6331000 42.37000 0.7461000 41.24000 1.023000  1.129000       1.266000  
1 1 1 15 20 23 o 19.51000 0.8515000 20.23000 1.011000  18.79000 1.371000  1.444000       1.703000  
1 1 1 15 20 24 o 8.426000 1.729000  7.953000 2.280000  8.899000 2.600000  -0.9456000     3.458000  
1 1 1 15 20 25 o 24.96000 0.7465000 26.56000 0.8677000 23.36000 1.215000  3.195000       1.493000  
1 1 1 15 20 26 o 32.58000 0.7093000 33.17000 0.9420000 31.99000 1.061000  1.172000       1.419000  
1 1 1 15 20 27 f 10.12000 1.706000  8.463000 2.627000  11.77000 2.177000  -3.312000      3.412000  
1 1 1 15 20 28 o 18.93000 0.8946000 18.79000 1.149000  19.07000 1.372000  -0.2811000     1.789000  
1 1 1 15 20 29 o 42.30000 0.6481000 42.75000 0.7818000 41.85000 1.034000  0.9037000      1.296000  
1 1 1 15 20 30 o 22.54000 0.8039000 23.21000 1.006000  21.87000 1.254000  1.340000       1.608000  
1 1 1 15 20 31 o 22.82000 0.7412000 23.43000 1.085000  22.22000 1.011000  1.209000       1.482000  
1 1 1 15 20 32 o 26.21000 0.7459000 25.23000 1.030000  27.18000 1.079000  -1.950000      1.492000  
1 1 1 15 20 33 o 27.58000 0.9201000 28.42000 1.480000  26.74000 1.094000  1.678000       1.840000  
1 1 1 15 20 34 o 22.53000 1.070000  22.13000 1.774000  22.92000 1.199000  -0.7827000     2.141000  
1 1 1 15 20 35 o 37.39000 1.665000  ?        ?         37.39000 1.665000  ?              ?         
1 1 1 15 21 0  o 35.87000 0.7171000 35.87000 0.7171000 35.87000 0.7171000 0.000000       0.000000  
1 1 1 15 21 1  o 29.02000 0.7431000 29.41000 0.8340000 28.62000 1.230000  0.7880000      1.486000  
1 1 1 15 21 2  o 59.65000 0.6084000 60.15000 0.7468000 59.16000 0.9606000 0.9858000      1.217000  
1 1 1 15 21 3  o 28.50000 0.7343000 23.64000 0.9194000 33.37000 1.145000  -9.729000      1.469000  
1 1 1 15 21 4  o 30.84000 0.5628000 30.97000 0.6853000 30.72000 0.8930000 0.2537000      1.126000  
1 1 1 15 21 5  o 24.20000 0.6409000 24.56000 0.7684000 23.85000 1.026000  0.7092000      1.282000  
1 1 1 15 21 6  o 45.93000 0.5743000 45.38000 0.7449000 46.49000 0.8742000 -1.108000      1.149000  
1 1 1 15 21 7  f 65.67000 0.6447000 65.79000 0.7910000 65.56000 1.018000  0.2264000      1.289000  
1 1 1 15 21 8  o 28.00000 0.9341000 24.11000 1.489000  31.90000 1.129000  -7.788000      1.868000  
1 1 1 15 21 9  o 10.61000 1.312000  10.31000 1.715000  10.91000 1.986000  -0.6002000     2.624000  
1 1 1 15 21 10 o 19.50000 0.7473000 19.15000 0.9742000 19.84000 1.133000  -0.6940000     1.495000  
1 1 1 15 21 11 o 14.83000 0.9946000 16.21000 1.147000  13.45000 1.625000  2.759000       1.989000  
1 1 1 15 21 12 o 43.94000 0.6715000 44.77000 1.040000  43.11000 0.8496000 1.657000       1.343000  
1 1 1 15 21 13 o 31.94000 0.8169000 32.66000 1.372000  31.23000 0.8872000 1.427000       1.634000  
1 1 1 15 21 14 o 9.523000 1.463000  10.69000 1.671000  8.351000 2.402000  2.344000       2.926000  
1 1 1 15 21 15 o 26.17000 0.7190000 26.33000 0.8902000 26.00000 1.129000  0.3336000      1.438000  
1 1 1 15 21 16 o 21.01000 1.105000  20.21000 1.348000  21.81000 1.752000  -1.602000      2.211000  
1 1 1 15 21 17 o 28.58000 0.7660000 29.68000 0.9792000 27.48000 1.178000  2.196000       1.532000  
1 1 1 15 21 18 o 33.21000 0.7170000 33.45000 0.9153000 32.97000 1.104000  0.4824000      1.434000  
1 1 1 15 21 19 o 61.58000 0.9718000 62.64000 1.008000  60.53000 1.662000  2.114000       1.944000  
1 1 1 15 21 20 o 31.81000 0.8020000 32.50000 0.7723000 31.12000 1.406000  1.388000       1.604000  
1 1 1 15 21 21 o 22.90000 0.7741000 22.12000 0.9341000 23.67000 1.235000  -1.545000      1.548000  
1 1 1 15 21 22 o 6.208000 1.699000  5.324000 2.185000  7.091000 2.601000  -1.767000      3.398000  
1 1 1 15 21 23 o 25.23000 0.7343000 26.09000 0.8615000 24.37000 1.189000  1.723000       1.469000  
1 1 1 15 21 24 o 9.037000 1.592000  11.13000 1.826000  6.947000 2.608000  4.181000       3.184000  
1 1 1 15 21 25 o 25.22000 0.7399000 25.46000 0.8825000 24.98000 1.188000  0.4766000      1.480000  
1 1 1 15 21 26 o 40.09000 0.6497000 39.60000 0.7670000 40.58000 1.049000  -0.9733000     1.299000  
1 1 1 15 21 27 o 23.96000 0.7829000 24.23000 0.9404000 23.69000 1.252000  0.5393000      1.566000  
1 1 1 15 21 28 o 8.631000 1.743000  8.862000 2.293000  8.400000 2.624000  0.4612000      3.485000  
1 1 1 15 21 29 o 12.46000 1.418000  13.46000 1.743000  11.46000 2.238000  2.000000       2.837000  
1 1 1 15 21 30 o 18.89000 1.064000  18.97000 1.643000  18.82000 1.354000  0.1510000      2.129000  
1 1 1 15 21 31 o 15.99000 1.084000  16.87000 1.429000  15.12000 1.630000  1.753000       2.168000  
1 1 1 15 21 32 o 21.18000 1.437000  21.19000 1.831000  21.17000 2.216000  0.2017000E-01  2.874000  
1 1 1 15 21 33 o 10.50000 2.335000  10.40000 3.142000  10.59000 3.456000  -0.1884000     4.671000  
1 1 1 15 22 0  o 47.27000 0.7378000 47.27000 0.7378000 47.27000 0.7378000 0.000000       0.000000  
1 1 1 15 22 1  o 24.85000 0.6727000 24.47000 0.9899000 25.24000 0.9112000 -0.7632000     1.345000  
1 1 1 15 22 2  o 24.15000 0.6685000 25.61000 0.8927000 22.69000 0.9952000 2.914000       1.337000  
1 1 1 15 22 3  f 58.23000 0.6275000 58.50000 0.8174000 57.96000 0.9522000 0.5388000      1.255000  
1 1 1 15 22 4  o 49.70000 0.6859000 48.74000 0.7885000 50.66000 1.123000  -1.917000      1.372000  
1 1 1 15 22 5  o 23.44000 0.7020000 22.68000 0.9740000 24.21000 1.011000  -1.528000      1.404000  
1 1 1 15 22 6  o 25.54000 0.6208000 25.01000 0.7643000 26.07000 0.9785000 -1.065000      1.242000  
1 1 1 15 22 7  o 37.39000 0.5626000 38.10000 0.7287000 36.68000 0.8573000 1.416000       1.125000  
1 1 1 15 22 8  o 19.24000 0.7521000 19.75000 0.9010000 18.73000 1.205000  1.018000       1.504000  
1 1 1 15 22 9  o 10.56000 1.372000  9.261000 1.987000  11.86000 1.891000  -2.599000      2.743000  
1 1 1 15 22 10 o 56.46000 0.6187000 57.41000 0.8203000 55.50000 0.9263000 1.910000       1.237000  
1 1 1 15 22 11 f 41.81000 0.6152000 40.28000 0.8837000 43.34000 0.8561000 -3.060000      1.230000  
1 1 1 15 22 12 o 23.16000 0.6640000 22.21000 0.9016000 24.11000 0.9750000 -1.900000      1.328000  
1 1 1 15 22 13 o 23.59000 0.7005000 23.92000 0.9648000 23.27000 1.016000  0.6448000      1.401000  
1 1 1 15 22 14 o 24.73000 0.7186000 23.35000 1.089000  26.11000 0.9380000 -2.761000      1.437000  
1 1 1 15 22 15 o 14.95000 1.143000  16.01000 1.687000  13.89000 1.543000  2.120000       2.286000  
1 1 1 15 22 16 o 12.65000 2.036000  14.12000 3.215000  11.18000 2.498000  2.941000       4.072000  
1 1 1 15 22 17 o 16.61000 1.189000  15.42000 1.743000  17.80000 1.618000  -2.380000      2.379000  
1 1 1 15 22 18 o 35.31000 0.8144000 35.84000 0.7645000 34.78000 1.438000  1.059000       1.629000  
1 1 1 15 22 19 o 7.852000 1.969000  7.688000 2.432000  8.016000 3.097000  -0.3281000     3.938000  
1 1 1 15 22 20 o 40.62000 0.6510000 41.10000 0.7531000 40.14000 1.062000  0.9642000      1.302000  
1 1 1 15 22 21 o 22.49000 0.8220000 22.79000 0.9650000 22.18000 1.331000  0.6118000      1.644000  
1 1 1 15 22 22 o 31.00000 0.6762000 30.92000 0.7979000 31.08000 1.092000  -0.1577000     1.352000  
1 1 1 15 22 23 o 20.11000 0.8659000 20.39000 1.027000  19.83000 1.395000  0.5593000      1.732000  
1 1 1 15 22 24 o 17.69000 0.9809000 17.91000 1.174000  17.46000 1.572000  0.4523000      1.962000  
1 1 1 15 22 25 o 25.43000 0.7572000 25.66000 0.9004000 25.19000 1.218000  0.4635000      1.514000  
1 1 1 15 22 26 o 16.90000 0.9380000 17.55000 1.190000  16.25000 1.451000  1.307000       1.876000  
1 1 1 15 22 27 o 29.12000 0.6967000 28.20000 0.8576000 30.04000 1.098000  -1.838000      1.393000  
1 1 1 15 22 28 o 6.565000 1.683000  7.563000 2.377000  5.567000 2.382000  1.996000       3.365000  
1 1 1 15 22 29 o 11.35000 1.962000  11.86000 1.981000  10.83000 3.387000  1.035000       3.924000  
1 1 1 15 22 30 o 16.76000 1.463000  16.48000 1.453000  17.04000 2.540000  -0.5602000     2.926000  
1 1 1 15 22 31 o 11.86000 2.200000  9.833000 3.116000  13.89000 3.107000  -4.056000      4.400000  
1 1 1 15 22 32 o 8.931000 2.337000  8.649000 3.159000  9.212000 3.444000  -0.5629000     4.673000  
1 1 1 15 23 0  o 3.633000 2.265000  3.633000 2.265000  3.633000 2.265000  0.000000       0.000000  
1 1 1 15 23 1  o 7.920000 1.658000  7.549000 2.305000  8.292000 2.384000  -0.7434000     3.316000  
1 1 1 15 23 2  o 49.18000 0.5304000 49.83000 0.7537000 48.53000 0.7464000 1.293000       1.061000  
1 1 1 15 23 3  f 12.14000 1.354000  10.80000 2.088000  13.49000 1.723000  -2.692000      2.707000  
1 1 1 15 23 4  o 21.24000 0.6338000 20.99000 0.9108000 21.48000 0.8816000 -0.4838000     1.268000  
1 1 1 15 23 5  o 34.60000 0.6959000 33.80000 1.077000  35.40000 0.8810000 -1.606000      1.392000  
1 1 1 15 23 6  o 54.48000 0.6120000 54.72000 0.7972000 54.24000 0.9287000 0.4724000      1.224000  
1 1 1 15 23 7  o 26.90000 0.7697000 22.94000 0.9725000 30.85000 1.193000  -7.913000      1.539000  
1 1 1 15 23 8  o 30.12000 0.5740000 30.23000 0.7057000 30.02000 0.9055000 0.2113000      1.148000  
1 1 1 15 23 9  o 37.54000 0.5399000 37.46000 0.6708000 37.63000 0.8462000 -0.1774000     1.080000  
1 1 1 15 23 10 o 9.620000 1.473000  9.353000 1.983000  9.886000 2.179000  -0.5326000     2.946000  
1 1 1 15 23 11 o 31.48000 0.5793000 31.42000 0.7622000 31.54000 0.8727000 -0.1264000     1.159000  
1 1 1 15 23 12 o 28.25000 0.6353000 28.31000 0.8848000 28.19000 0.9120000 0.1257000      1.271000  
1 1 1 15 23 13 o 28.55000 0.7348000 29.58000 1.138000  27.51000 0.9302000 2.070000       1.470000  
1 1 1 15 23 14 o 23.82000 0.7587000 23.66000 1.111000  23.99000 1.033000  -0.3312000     1.517000  
1 1 1 15 23 15 o 43.66000 0.6262000 43.89000 0.8978000 43.43000 0.8731000 0.4592000      1.252000  
1 1 1 15 23 16 o 24.35000 1.040000  24.48000 1.066000  24.22000 1.786000  0.2599000      2.080000  
1 1 1 15 23 17 o 17.76000 1.243000  17.26000 1.129000  18.25000 2.215000  -0.9923000     2.486000  
1 1 1 15 23 18 o 14.41000 1.194000  12.72000 1.476000  16.10000 1.877000  -3.378000      2.388000  
1 1 1 15 23 19 o 30.36000 0.8100000 30.17000 1.136000  30.56000 1.155000  -0.3873000     1.620000  
1 1 1 15 23 20 o 23.91000 0.8249000 23.33000 1.066000  24.48000 1.259000  -1.146000      1.650000  
1 1 1 15 23 21 o 8.363000 1.745000  9.169000 2.162000  7.558000 2.739000  1.611000       3.490000  
1 1 1 15 23 22 o 14.59000 1.444000  14.92000 1.379000  14.27000 2.537000  0.6487000      2.887000  
1 1 1 15 23 23 o 30.84000 0.6223000 30.97000 0.8197000 30.72000 0.9364000 0.2443000      1.245000  
1 1 1 15 23 24 o 8.715000 1.627000  6.930000 2.400000  10.50000 2.198000  -3.570000      3.254000  
1 1 1 15 23 25 o 13.86000 1.266000  14.89000 1.368000  12.84000 2.131000  2.045000       2.532000  
1 1 1 15 23 26 o 30.26000 0.7209000 30.06000 0.9270000 30.47000 1.104000  -0.4087000     1.442000  
1 1 1 15 23 27 o 32.95000 0.9902000 33.35000 0.9045000 32.56000 1.762000  0.7893000      1.980000  
1 1 1 15 23 28 o 28.00000 1.046000  27.07000 1.008000  28.94000 1.834000  -1.867000      2.093000  
1 1 1 15 23 29 o 5.668000 1.843000  5.030000 2.271000  6.307000 2.903000  -1.277000      3.686000  
1 1 1 15 23 30 o 28.57000 1.207000  29.53000 1.502000  27.61000 1.889000  1.925000       2.414000  
1 1 1 15 23 31 o 12.52000 2.285000  11.58000 3.101000  13.47000 3.356000  -1.895000      4.569000  
1 1 1 15 24 0  o 6.701000 2.590000  6.701000 2.590000  6.701000 2.590000  0.000000       0.000000  
1 1 1 15 24 1  o 25.71000 0.5577000 25.69000 0.7947000 25.74000 0.7826000 -0.5355000E-01 1.115000  
1 1 1 15 24 2  o 31.30000 0.5227000 31.93000 0.7409000 30.67000 0.7375000 1.268000       1.045000  
1 1 1 15 24 3  o 19.07000 0.6952000 18.65000 1.021000  19.49000 0.9443000 -0.8334000     1.390000  
1 1 1 15 24 4  o 12.10000 1.061000  12.10000 1.509000  12.10000 1.492000  -0.1359000E-02 2.122000  
1 1 1 15 24 5  o 25.70000 0.7026000 25.51000 1.013000  25.89000 0.9742000 -0.3778000     1.405000  
1 1 1 15 24 6  o 27.94000 0.5493000 28.64000 0.7690000 27.25000 0.7845000 1.387000       1.099000  
1 1 1 15 24 7  o 17.76000 0.7453000 17.38000 1.081000  18.14000 1.027000  -0.7543000     1.491000  
1 1 1 15 24 8  f 7.835000 1.648000  7.294000 2.225000  8.375000 2.433000  -1.081000      3.297000  
1 1 1 15 24 9  o 19.77000 0.7750000 21.27000 0.9194000 18.26000 1.248000  3.009000       1.550000  
1 1 1 15 24 10 f 22.52000 0.6860000 22.37000 0.8640000 22.66000 1.066000  -0.2937000     1.372000  
1 1 1 15 24 11 o 40.12000 0.6084000 40.52000 0.8580000 39.71000 0.8626000 0.8183000      1.217000  
1 1 1 15 24 12 o 31.25000 0.7164000 30.95000 1.112000  31.56000 0.9034000 -0.6066000     1.433000  
1 1 1 15 24 13 o 21.93000 0.8151000 20.80000 1.213000  23.05000 1.089000  -2.240000      1.630000  
1 1 1 15 24 14 o 21.11000 0.8514000 21.05000 1.243000  21.16000 1.164000  -0.1025000     1.703000  
1 1 1 15 24 15 o 18.14000 1.200000  20.68000 1.448000  15.60000 1.914000  5.078000       2.400000  
1 1 1 15 24 16 o 68.24000 1.019000  69.68000 0.9256000 66.81000 1.817000  2.876000       2.039000  
1 1 1 15 24 17 o 27.56000 0.7879000 27.34000 0.9685000 27.77000 1.243000  -0.4330000     1.576000  
1 1 1 15 24 18 o 11.78000 1.510000  12.69000 1.484000  10.86000 2.630000  1.828000       3.020000  
1 1 1 15 24 19 o 24.69000 0.7838000 24.32000 0.8722000 25.05000 1.303000  -0.7231000     1.568000  
1 1 1 15 24 20 o 24.66000 0.7629000 24.00000 0.8802000 25.33000 1.246000  -1.335000      1.526000  
1 1 1 15 24 21 o 7.666000 1.797000  6.870000 2.303000  8.462000 2.760000  -1.592000      3.595000  
1 1 1 15 24 22 o 8.695000 1.693000  10.12000 2.036000  7.269000 2.706000  2.852000       3.386000  
1 1 1 15 24 23 o 16.89000 1.143000  18.51000 1.459000  15.27000 1.760000  3.246000       2.287000  
1 1 1 15 24 24 o 17.17000 1.113000  18.30000 1.414000  16.03000 1.720000  2.266000       2.227000  
1 1 1 15 24 25 o 34.17000 0.9706000 35.10000 0.8932000 33.24000 1.724000  1.859000       1.941000  
1 1 1 15 24 26 o 38.40000 0.8915000 38.40000 0.8915000 ?        ?         ?              ?         
1 1 1 15 24 27 o 17.28000 1.539000  16.51000 1.430000  18.05000 2.725000  -1.533000      3.077000  
1 1 1 15 24 28 o 29.41000 1.088000  31.06000 1.064000  27.76000 1.897000  3.306000       2.175000  
1 1 1 15 24 29 o 13.38000 2.182000  10.18000 3.235000  16.57000 2.928000  -6.389000      4.363000  
1 1 1 15 24 30 o 18.17000 2.730000  ?        ?         18.17000 2.730000  ?              ?         
1 1 1 15 25 0  o 4.152000 2.454000  4.152000 2.454000  4.152000 2.454000  0.000000       0.000000  
1 1 1 15 25 1  f 11.93000 1.087000  11.17000 1.646000  12.69000 1.420000  -1.523000      2.174000  
1 1 1 15 25 2  o 38.47000 0.5667000 38.41000 0.7360000 38.53000 0.8619000 -0.1150000     1.133000  
1 1 1 15 25 3  o 29.46000 0.5489000 29.28000 0.7903000 29.65000 0.7620000 -0.3692000     1.098000  
1 1 1 15 25 4  o 20.86000 0.6739000 20.78000 0.9809000 20.94000 0.9243000 -0.1627000     1.348000  
1 1 1 15 25 5  o 29.66000 0.6159000 31.36000 0.9367000 27.96000 0.8000000 3.397000       1.232000  
1 1 1 15 25 6  o 34.36000 0.5278000 35.19000 0.7455000 33.53000 0.7474000 1.654000       1.056000  
1 1 1 15 25 7  o 20.28000 0.6959000 19.93000 0.9965000 20.63000 0.9717000 -0.7024000     1.392000  
1 1 1 15 25 8  o 20.49000 0.7016000 20.26000 1.010000  20.73000 0.9743000 -0.4680000     1.403000  
1 1 1 15 25 9  o 41.86000 0.5591000 42.17000 0.8427000 41.55000 0.7349000 0.6177000      1.118000  
1 1 1 15 25 10 f 12.64000 1.130000  12.79000 1.671000  12.49000 1.522000  0.3004000      2.261000  
1 1 1 15 25 11 o 10.81000 1.642000  10.21000 2.574000  11.41000 2.040000  -1.195000      3.284000  
1 1 1 15 25 12 o 21.55000 1.345000  20.26000 2.465000  22.83000 1.080000  -2.572000      2.691000  
1 1 1 15 25 13 o 19.22000 0.9365000 18.42000 1.438000  20.02000 1.200000  -1.595000      1.873000  
1 1 1 15 25 14 o 22.00000 0.8205000 22.16000 0.9543000 21.85000 1.335000  0.3127000      1.641000  
1 1 1 15 25 15 o 27.23000 0.7095000 27.84000 0.8240000 26.62000 1.155000  1.225000       1.419000  
1 1 1 15 25 16 o 17.63000 0.8702000 17.43000 1.105000  17.84000 1.345000  -0.4039000     1.740000  
1 1 1 15 25 17 o 10.77000 1.613000  10.15000 1.883000  11.39000 2.618000  -1.239000      3.225000  
1 1 1 15 25 18 o 40.97000 0.6629000 41.43000 0.7441000 40.51000 1.097000  0.9225000      1.326000  
1 1 1 15 25 19 o 10.47000 1.629000  11.88000 1.615000  9.056000 2.829000  2.819000       3.257000  
1 1 1 15 25 20 o 15.64000 1.085000  14.45000 1.339000  16.83000 1.708000  -2.376000      2.170000  
1 1 1 15 25 21 o 30.80000 0.6879000 29.90000 0.7985000 31.70000 1.120000  -1.796000      1.376000  
1 1 1 15 25 22 o 12.58000 1.912000  13.24000 1.590000  11.93000 3.478000  1.303000       3.824000  
1 1 1 15 25 23 o 16.76000 1.606000  17.12000 1.360000  16.40000 2.909000  0.7136000      3.211000  
1 1 1 15 25 24 f 25.18000 1.113000  25.21000 1.042000  25.16000 1.967000  0.5091000E-01  2.226000  
1 1 1 15 25 25 o 11.04000 2.117000  10.84000 2.223000  11.24000 3.603000  -0.3996000     4.234000  
1 1 1 15 25 26 o 21.05000 1.405000  21.27000 1.513000  20.84000 2.369000  0.4299000      2.811000  
1 1 1 15 25 27 o 27.54000 1.966000  ?        ?         27.54000 1.966000  ?              ?         
1 1 1 15 25 28 o 10.19000 2.386000  11.91000 3.238000  8.465000 3.506000  3.446000       4.772000  
1 1 1 15 25 29 o 23.61000 2.461000  ?        ?         23.61000 2.461000  ?              ?         
1 1 1 15 26 0  o 16.18000 1.212000  16.18000 1.212000  16.18000 1.212000  0.000000       0.000000  
1 1 1 15 26 1  o 35.21000 0.5230000 35.05000 0.7371000 35.38000 0.7421000 -0.3302000     1.046000  
1 1 1 15 26 2  o 18.59000 0.7484000 18.53000 1.075000  18.66000 1.041000  -0.1242000     1.497000  
1 1 1 15 26 3  o 26.09000 0.5838000 26.36000 0.8341000 25.82000 0.8170000 0.5367000      1.168000  
1 1 1 15 26 4  o 14.36000 0.9280000 14.92000 1.273000  13.81000 1.351000  1.112000       1.856000  
1 1 1 15 26 5  o 19.97000 0.7006000 19.95000 1.004000  20.00000 0.9772000 -0.5393000E-01 1.401000  
1 1 1 15 26 6  o 10.84000 1.253000  9.728000 1.972000  11.94000 1.546000  -2.214000      2.506000  
1 1 1 15 26 7  o 26.11000 0.5841000 26.09000 0.8381000 26.13000 0.8138000 -0.4295000E-01 1.168000  
1 1 1 15 26 8  o 15.17000 0.9285000 16.00000 1.312000  14.34000 1.314000  1.662000       1.857000  
1 1 1 15 26 9  o 18.02000 0.7986000 19.42000 1.128000  16.62000 1.130000  2.802000       1.597000  
1 1 1 15 26 10 o 9.799000 1.512000  8.912000 2.469000  10.69000 1.745000  -1.773000      3.024000  
1 1 1 15 26 11 o 26.06000 0.8159000 27.71000 1.384000  24.41000 0.8639000 3.297000       1.632000  
1 1 1 15 26 12 o 22.94000 0.8157000 24.65000 1.260000  21.24000 1.036000  3.409000       1.631000  
1 1 1 15 26 13 o 9.608000 1.495000  8.639000 2.286000  10.58000 1.928000  -1.938000      2.991000  
1 1 1 15 26 14 o 13.28000 1.054000  12.94000 1.574000  13.62000 1.403000  -0.6724000     2.109000  
1 1 1 15 26 15 o 20.45000 0.8004000 20.56000 1.060000  20.33000 1.200000  0.2361000      1.601000  
1 1 1 15 26 16 o 5.293000 1.582000  4.262000 1.973000  6.323000 2.473000  -2.061000      3.164000  
1 1 1 15 26 17 o 9.189000 1.755000  9.135000 2.094000  9.242000 2.818000  -0.1072000     3.511000  
1 1 1 15 26 18 o 7.371000 1.775000  7.571000 2.251000  7.170000 2.744000  0.4004000      3.549000  
1 1 1 15 26 19 o 12.58000 1.929000  13.60000 1.518000  11.56000 3.547000  2.037000       3.858000  
1 1 1 15 26 20 o 24.74000 1.117000  24.72000 0.9758000 24.76000 2.010000  -0.4503000E-01 2.234000  
1 1 1 15 26 21 o 14.99000 1.776000  17.03000 1.322000  12.95000 3.298000  4.080000       3.553000  
1 1 1 15 26 22 o 26.71000 1.074000  26.43000 0.9512000 26.99000 1.927000  -0.5563000     2.149000  
1 1 1 15 26 23 o 24.82000 1.095000  24.27000 1.001000  25.36000 1.947000  -1.092000      2.189000  
1 1 1 15 26 24 o 8.546000 2.136000  7.555000 2.473000  9.537000 3.483000  -1.981000      4.272000  
1 1 1 15 26 25 o 16.74000 1.689000  17.58000 1.439000  15.91000 3.056000  1.668000       3.378000  
1 1 1 15 26 26 o 15.95000 2.028000  15.65000 2.655000  16.25000 3.067000  -0.5983000     4.056000  
1 1 1 15 26 27 o 13.12000 2.373000  14.01000 2.977000  12.24000 3.697000  1.776000       4.746000  
1 1 1 15 27 0  o 21.49000 0.9488000 21.49000 0.9488000 21.49000 0.9488000 0.000000       0.000000  
1 1 1 15 27 1  o 26.62000 0.5830000 26.54000 0.8355000 26.69000 0.8133000 -0.1443000     1.166000  
1 1 1 15 27 2  o 22.88000 0.6428000 22.98000 0.9176000 22.78000 0.9006000 0.1937000      1.286000  
1 1 1 15 27 3  o 11.09000 1.214000  10.53000 1.827000  11.66000 1.600000  -1.122000      2.428000  
1 1 1 15 27 4  o 16.60000 0.8231000 16.78000 1.161000  16.42000 1.168000  0.3596000      1.646000  
1 1 1 15 27 5  o 20.20000 0.7005000 20.98000 0.9669000 19.41000 1.014000  1.576000       1.401000  
1 1 1 15 27 6  o 20.01000 0.7385000 20.90000 1.044000  19.12000 1.045000  1.776000       1.477000  
1 1 1 15 27 7  o 31.90000 0.5742000 32.17000 0.8574000 31.64000 0.7639000 0.5289000      1.148000  
1 1 1 15 27 8  o 13.55000 1.254000  13.02000 2.107000  14.07000 1.361000  -1.058000      2.508000  
1 1 1 15 27 9  o 9.680000 1.562000  9.316000 2.472000  10.04000 1.911000  -0.7285000     3.124000  
1 1 1 15 27 10 o 33.71000 0.6136000 34.63000 0.9509000 32.80000 0.7757000 1.828000       1.227000  
1 1 1 15 27 11 o 13.52000 1.255000  13.05000 1.955000  13.99000 1.576000  -0.9428000     2.511000  
1 1 1 15 27 12 o 18.56000 0.8306000 19.15000 1.073000  17.97000 1.268000  1.186000       1.661000  
1 1 1 15 27 13 o 33.44000 0.6294000 34.36000 0.8605000 32.52000 0.9187000 1.848000       1.259000  
1 1 1 15 27 14 o 28.53000 0.6727000 28.82000 0.9105000 28.24000 0.9906000 0.5828000      1.345000  
1 1 1 15 27 15 o 18.88000 0.8980000 19.20000 1.188000  18.56000 1.347000  0.6423000      1.796000  
1 1 1 15 27 16 o 35.42000 0.6260000 35.37000 0.8508000 35.48000 0.9185000 -0.1132000     1.252000  
1 1 1 15 27 17 o 14.78000 1.363000  16.68000 1.315000  12.89000 2.387000  3.788000       2.725000  
1 1 1 15 27 18 o 13.00000 1.431000  13.96000 1.572000  12.05000 2.391000  1.904000       2.862000  
1 1 1 15 27 19 o 22.89000 1.182000  21.40000 1.092000  24.37000 2.097000  -2.964000      2.364000  
1 1 1 15 27 20 o 15.55000 1.721000  16.06000 1.429000  15.03000 3.132000  1.036000       3.442000  
1 1 1 15 27 21 o 29.52000 1.038000  29.43000 0.9170000 29.60000 1.862000  -0.1682000     2.076000  
1 1 1 15 27 22 o 5.758000 1.861000  5.020000 2.212000  6.496000 2.993000  -1.477000      3.722000  
1 1 1 15 27 23 o 19.80000 1.363000  19.30000 1.191000  20.30000 2.453000  -1.009000      2.727000  
1 1 1 15 27 24 o 22.97000 1.291000  23.54000 1.171000  22.41000 2.302000  1.132000       2.583000  
1 1 1 15 27 25 o 9.967000 2.346000  10.41000 2.999000  9.521000 3.609000  0.8928000      4.693000  
1 1 1 15 27 26 o 27.77000 1.977000  ?        ?         27.77000 1.977000  ?              ?         
1 1 1 15 28 0  o 20.49000 1.016000  20.49000 1.016000  20.49000 1.016000  0.000000       0.000000  
1 1 1 15 28 1  o 33.15000 0.5466000 33.15000 0.7737000 33.14000 0.7724000 0.2296000E-02  1.093000  
1 1 1 15 28 2  o 21.81000 0.6777000 22.48000 0.9459000 21.15000 0.9709000 1.326000       1.355000  
1 1 1 15 28 3  o 8.538000 1.586000  8.424000 2.337000  8.653000 2.144000  -0.2287000     3.172000  
1 1 1 15 28 4  o 36.60000 0.5310000 36.52000 0.7574000 36.67000 0.7444000 -0.1450000     1.062000  
1 1 1 15 28 5  o 16.92000 0.8803000 16.29000 1.342000  17.55000 1.139000  -1.267000      1.761000  
1 1 1 15 28 6  o 11.78000 1.246000  11.64000 1.867000  11.92000 1.651000  -0.2862000     2.493000  
1 1 1 15 28 7  o 16.76000 0.9473000 17.47000 1.415000  16.06000 1.260000  1.408000       1.895000  
1 1 1 15 28 8  o 28.87000 0.8105000 30.31000 1.377000  27.44000 0.8554000 2.868000       1.621000  
1 1 1 15 28 9  o 42.60000 0.6022000 43.12000 0.9368000 42.08000 0.7569000 1.044000       1.204000  
1 1 1 15 28 10 o 7.891000 1.644000  6.346000 2.353000  9.437000 2.295000  -3.091000      3.287000  
1 1 1 15 28 11 o 5.484000 1.674000  4.788000 2.105000  6.179000 2.603000  -1.391000      3.347000  
1 1 1 15 28 12 o 35.60000 0.6069000 37.11000 0.7827000 34.09000 0.9276000 3.018000       1.214000  
1 1 1 15 28 13 o 31.91000 0.7520000 30.54000 0.9041000 33.29000 1.202000  -2.750000      1.504000  
1 1 1 15 28 14 o 26.77000 0.7093000 27.70000 0.9297000 25.85000 1.072000  1.848000       1.419000  
1 1 1 15 28 15 o 39.74000 0.7024000 40.12000 0.8706000 39.37000 1.103000  0.7529000      1.405000  
1 1 1 15 28 16 o 10.14000 1.805000  10.96000 2.088000  9.321000 2.946000  1.634000       3.611000  
1 1 1 15 28 17 o 32.04000 0.7503000 32.15000 0.8850000 31.93000 1.212000  0.2206000      1.501000  
1 1 1 15 28 18 o 37.35000 0.7341000 38.38000 0.8578000 36.31000 1.192000  2.068000       1.468000  
1 1 1 15 28 19 f 13.41000 1.956000  14.07000 1.654000  12.76000 3.546000  1.311000       3.913000  
1 1 1 15 28 20 o 26.68000 1.135000  26.42000 0.9973000 26.94000 2.038000  -0.5109000     2.269000  
1 1 1 15 28 21 o 28.45000 1.147000  30.22000 0.9240000 26.68000 2.099000  3.548000       2.294000  
1 1 1 15 28 22 o 31.25000 1.071000  32.05000 0.8974000 30.44000 1.945000  1.613000       2.142000  
1 1 1 15 28 23 o 33.57000 1.169000  34.20000 1.403000  32.93000 1.870000  1.267000       2.338000  
1 1 1 15 28 24 o 46.61000 1.125000  46.09000 1.442000  47.13000 1.727000  -1.044000      2.250000  
1 1 1 15 28 25 o 32.85000 1.803000  ?        ?         32.85000 1.803000  ?              ?         
1 1 1 15 29 0  o 32.18000 0.7813000 32.18000 0.7813000 32.18000 0.7813000 0.000000       0.000000  
1 1 1 15 29 1  o 11.41000 1.234000  12.05000 1.648000  10.77000 1.837000  1.279000       2.468000  
1 1 1 15 29 2  o 27.74000 0.5916000 28.27000 0.8360000 27.20000 0.8373000 1.074000       1.183000  
1 1 1 15 29 3  o 33.21000 0.5508000 34.18000 0.7856000 32.23000 0.7722000 1.950000       1.102000  
1 1 1 15 29 4  o 10.84000 1.370000  11.00000 2.041000  10.69000 1.829000  0.3135000      2.741000  
1 1 1 15 29 5  o 10.78000 1.400000  12.16000 1.899000  9.398000 2.058000  2.759000       2.800000  
1 1 1 15 29 6  o 5.578000 1.639000  6.165000 2.497000  4.991000 2.123000  1.174000       3.278000  
1 1 1 15 29 7  o 8.340000 2.020000  8.497000 3.121000  8.183000 2.564000  0.3144000      4.039000  
1 1 1 15 29 8  o 12.56000 1.451000  13.29000 1.997000  11.84000 2.105000  1.455000       2.901000  
1 1 1 15 29 9  o 32.21000 0.6944000 33.07000 0.8024000 31.35000 1.134000  1.718000       1.389000  
1 1 1 15 29 10 o 23.44000 0.7526000 24.02000 0.9446000 22.86000 1.172000  1.160000       1.505000  
1 1 1 15 29 11 o 32.97000 0.6253000 33.16000 0.8039000 32.78000 0.9580000 0.3783000      1.251000  
1 1 1 15 29 12 o 8.774000 1.732000  8.384000 2.311000  9.163000 2.581000  -0.7785000     3.465000  
1 1 1 15 29 13 o 4.801000 1.545000  4.670000 2.121000  4.933000 2.248000  -0.2629000     3.091000  
1 1 1 15 29 14 o 3.842000 1.319000  4.104000 1.951000  3.580000 1.777000  0.5239000      2.639000  
1 1 1 15 29 15 o 24.65000 0.8821000 25.24000 1.006000  24.05000 1.450000  1.195000       1.764000  
1 1 1 15 29 16 o 32.46000 0.7680000 33.09000 0.8854000 31.83000 1.255000  1.267000       1.536000  
1 1 1 15 29 17 o 5.729000 1.679000  6.630000 2.437000  4.828000 2.310000  1.803000       3.357000  
1 1 1 15 29 18 o 8.761000 2.147000  7.703000 2.436000  9.819000 3.535000  -2.116000      4.293000  
1 1 1 15 29 19 o 25.22000 1.138000  25.43000 0.9933000 25.00000 2.048000  0.4248000      2.276000  
1 1 1 15 29 20 o 15.94000 1.656000  15.45000 1.499000  16.42000 2.953000  -0.9703000     3.312000  
1 1 1 15 29 21 o 24.27000 1.234000  25.42000 1.138000  23.12000 2.191000  2.300000       2.468000  
1 1 1 15 29 22 o 28.12000 1.221000  28.28000 1.467000  27.96000 1.953000  0.3172000      2.442000  
1 1 1 15 29 23 o 15.70000 3.238000  ?        ?         15.70000 3.238000  ?              ?         
1 1 1 15 30 0  o 35.71000 0.7778000 35.71000 0.7778000 35.71000 0.7778000 0.000000       0.000000  
1 1 1 15 30 1  o 19.87000 0.7703000 20.42000 1.043000  19.32000 1.134000  1.103000       1.541000  
1 1 1 15 30 2  o 23.82000 0.7083000 24.06000 1.027000  23.58000 0.9756000 0.4751000      1.417000  
1 1 1 15 30 3  o 12.47000 1.275000  14.60000 1.570000  10.33000 2.008000  4.275000       2.549000  
1 1 1 15 30 4  o 26.38000 0.7182000 26.99000 0.9852000 25.77000 1.045000  1.220000       1.436000  
1 1 1 15 30 5  o 11.85000 1.867000  12.66000 2.973000  11.03000 2.259000  1.628000       3.734000  
1 1 1 15 30 6  o 6.383000 1.898000  6.458000 2.846000  6.308000 2.511000  0.1495000      3.796000  
1 1 1 15 30 7  o 8.340000 1.780000  6.030000 2.382000  10.65000 2.646000  -4.620000      3.560000  
1 1 1 15 30 8  o 13.20000 1.357000  13.64000 1.531000  12.76000 2.241000  0.8838000      2.714000  
1 1 1 15 30 9  o 13.15000 1.219000  12.23000 1.703000  14.07000 1.744000  -1.837000      2.438000  
1 1 1 15 30 10 o 20.35000 0.8367000 20.15000 1.111000  20.56000 1.251000  -0.4064000     1.673000  
1 1 1 15 30 11 o 32.28000 0.6432000 32.42000 0.8480000 32.14000 0.9673000 0.2739000      1.286000  
1 1 1 15 30 12 o 19.44000 0.9020000 17.81000 1.262000  21.07000 1.290000  -3.260000      1.804000  
1 1 1 15 30 13 o 37.03000 0.7376000 37.73000 0.8849000 36.34000 1.180000  1.393000       1.475000  
1 1 1 15 30 14 o 8.145000 1.875000  8.986000 2.395000  7.304000 2.886000  1.681000       3.750000  
1 1 1 15 30 15 o 38.35000 0.9455000 39.42000 0.8562000 37.28000 1.686000  2.141000       1.891000  
1 1 1 15 30 16 o 12.54000 1.945000  13.69000 1.628000  11.39000 3.533000  2.297000       3.890000  
1 1 1 15 30 17 o 16.46000 1.549000  16.05000 1.380000  16.88000 2.773000  -0.8314000     3.097000  
1 1 1 15 30 18 o 9.610000 2.097000  8.745000 2.374000  10.47000 3.458000  -1.729000      4.195000  
1 1 1 15 30 19 o 20.61000 1.343000  21.61000 1.083000  19.62000 2.458000  1.992000       2.686000  
1 1 1 15 30 20 o 14.73000 1.815000  14.54000 1.807000  14.93000 3.149000  -0.3878000     3.631000  
1 1 1 15 30 21 o 15.35000 2.007000  18.48000 2.037000  12.21000 3.459000  6.275000       4.015000  
1 1 1 15 30 22 o 9.213000 3.511000  ?        ?         9.213000 3.511000  ?              ?         
1 1 1 15 31 0  o 15.39000 1.641000  15.39000 1.641000  15.39000 1.641000  0.000000       0.000000  
1 1 1 15 31 1  o 8.143000 1.766000  9.384000 2.399000  6.903000 2.591000  2.481000       3.531000  
1 1 1 15 31 2  o 26.31000 0.7375000 27.63000 0.9690000 24.99000 1.112000  2.631000       1.475000  
1 1 1 15 31 3  o 21.22000 0.8217000 20.83000 1.081000  21.61000 1.238000  -0.7878000     1.643000  
1 1 1 15 31 4  o 16.61000 1.326000  17.48000 2.110000  15.74000 1.606000  1.739000       2.652000  
1 1 1 15 31 5  o 6.926000 1.817000  6.051000 2.547000  7.802000 2.591000  -1.752000      3.634000  
1 1 1 15 31 6  o 10.49000 1.667000  11.35000 1.864000  9.625000 2.764000  1.721000       3.334000  
1 1 1 15 31 7  o 8.565000 1.823000  8.024000 2.316000  9.105000 2.817000  -1.080000      3.647000  
1 1 1 15 31 8  o 6.026000 1.672000  4.894000 2.140000  7.158000 2.569000  -2.263000      3.344000  
1 1 1 15 31 9  o 14.85000 1.088000  13.87000 1.523000  15.83000 1.554000  -1.958000      2.175000  
1 1 1 15 31 10 o 7.358000 1.785000  7.992000 2.478000  6.725000 2.569000  1.268000       3.569000  
1 1 1 15 31 11 o 30.82000 0.7956000 32.14000 0.9107000 29.49000 1.305000  2.648000       1.591000  
1 1 1 15 31 12 o 23.17000 1.270000  23.45000 1.068000  22.88000 2.304000  0.5693000      2.539000  
1 1 1 15 31 13 o 28.01000 1.073000  27.85000 0.9387000 28.16000 1.929000  -0.3138000     2.145000  
1 1 1 15 31 14 o 15.00000 1.639000  13.67000 1.633000  16.33000 2.841000  -2.657000      3.277000  
1 1 1 15 31 15 o 6.933000 1.991000  5.993000 2.372000  7.874000 3.198000  -1.881000      3.981000  
1 1 1 15 31 16 o 10.33000 2.030000  9.264000 2.279000  11.40000 3.360000  -2.136000      4.060000  
1 1 1 15 31 17 o 10.84000 1.981000  10.44000 2.089000  11.24000 3.367000  -0.7986000     3.963000  
1 1 1 15 31 18 o 11.97000 1.996000  13.26000 1.925000  10.67000 3.496000  2.586000       3.991000  
1 1 1 15 31 19 o 9.380000 2.219000  6.790000 2.872000  11.97000 3.383000  -5.180000      4.438000  
1 1 1 15 31 20 o 8.423000 3.319000  ?        ?         8.423000 3.319000  ?              ?         
1 1 1 15 32 0  o 27.72000 1.217000  27.72000 1.217000  27.72000 1.217000  0.000000       0.000000  
1 1 1 15 32 1  o 12.58000 1.992000  ?        ?         12.58000 1.992000  ?              ?         
1 1 1 15 32 2  o 26.29000 0.7590000 27.76000 1.055000  24.83000 1.091000  2.930000       1.518000  
1 1 1 15 32 3  o 23.83000 1.027000  26.17000 1.504000  21.49000 1.398000  4.677000       2.053000  
1 1 1 15 32 4  o 19.70000 1.120000  20.42000 1.803000  18.97000 1.329000  1.451000       2.240000  
1 1 1 15 32 5  o 8.292000 1.804000  8.473000 2.289000  8.110000 2.789000  0.3633000      3.608000  
1 1 1 15 32 6  o 8.479000 1.847000  9.008000 2.389000  7.951000 2.816000  1.057000       3.693000  
1 1 1 15 32 7  o 19.25000 0.9063000 19.36000 1.209000  19.14000 1.351000  0.2245000      1.813000  
1 1 1 15 32 8  o 27.67000 0.8140000 28.23000 0.9727000 27.11000 1.305000  1.122000       1.628000  
1 1 1 15 32 9  o 19.52000 1.375000  18.48000 1.267000  20.57000 2.440000  -2.083000      2.749000  
1 1 1 15 32 10 o 21.47000 1.335000  22.65000 1.070000  20.28000 2.445000  2.375000       2.669000  
1 1 1 15 32 11 o 6.081000 1.905000  5.525000 2.303000  6.637000 3.035000  -1.112000      3.810000  
1 1 1 15 32 12 f 8.997000 2.142000  7.790000 2.446000  10.20000 3.517000  -2.414000      4.284000  
1 1 1 15 32 13 o 8.811000 2.122000  8.034000 2.435000  9.587000 3.476000  -1.553000      4.244000  
1 1 1 15 32 14 o 11.23000 1.988000  11.23000 1.971000  11.22000 3.454000  0.6987000E-02  3.977000  
1 1 1 15 32 15 o 11.17000 2.008000  10.53000 2.083000  11.80000 3.434000  -1.268000      4.016000  
1 1 1 15 32 16 o 7.523000 2.074000  6.731000 2.465000  8.315000 3.337000  -1.584000      4.148000  
1 1 1 15 32 17 o 18.60000 1.428000  18.62000 1.473000  18.58000 2.447000  0.4331000E-01  2.856000  
1 1 1 15 32 18 o 21.88000 1.444000  23.75000 1.799000  20.01000 2.260000  3.740000       2.888000  
1 1 1 15 32 19 o 23.56000 2.023000  ?        ?         23.56000 2.023000  ?              ?         
1 1 1 15 33 0  o 2.878000 2.071000  2.878000 2.071000  2.878000 2.071000  0.000000       0.000000  
1 1 1 15 33 1  o 14.60000 1.637000  12.46000 2.656000  16.74000 1.915000  -4.276000      3.274000  
1 1 1 15 33 2  o 7.306000 2.109000  9.196000 3.512000  5.415000 2.337000  3.782000       4.218000  
1 1 1 15 33 3  o 17.02000 1.340000  15.81000 1.993000  18.22000 1.793000  -2.410000      2.681000  
1 1 1 15 33 4  o 7.777000 1.965000  8.711000 2.900000  6.844000 2.651000  1.867000       3.929000  
1 1 1 15 33 5  o 8.673000 2.844000  8.673000 2.844000  ?        ?         ?              ?         
1 1 1 15 33 6  o 15.51000 1.861000  14.63000 2.057000  16.40000 3.102000  -1.774000      3.722000  
1 1 1 15 33 7  o 12.25000 2.432000  12.25000 2.432000  ?        ?         ?              ?         
1 1 1 15 33 8  o 23.04000 1.340000  23.52000 1.340000  22.55000 2.321000  0.9752000      2.681000  
1 1 1 15 33 9  o 9.117000 2.260000  8.816000 2.827000  9.417000 3.527000  -0.6011000     4.520000  
1 1 1 15 33 10 o 15.81000 1.620000  14.43000 1.632000  17.19000 2.800000  -2.766000      3.241000  
1 1 1 15 33 11 o 7.232000 2.008000  7.171000 2.477000  7.293000 3.161000  -0.1222000     4.016000  
1 1 1 15 33 12 o 6.395000 1.856000  6.790000 2.442000  6.000000 2.797000  0.7899000      3.713000  
1 1 1 15 33 13 o 7.855000 2.085000  5.728000 2.357000  9.983000 3.441000  -4.255000      4.171000  
1 1 1 15 33 14 o 11.32000 2.003000  9.668000 2.337000  12.98000 3.254000  -3.310000      4.007000  
1 1 1 15 33 15 o 17.71000 1.516000  18.18000 1.569000  17.23000 2.595000  0.9434000      3.032000  
1 1 1 15 33 16 o 16.74000 1.812000  17.26000 2.373000  16.21000 2.740000  1.050000       3.625000  
1 1 1 15 33 17 f 15.16000 2.851000  ?        ?         15.16000 2.851000  ?              ?         
1 1 1 15 33 18 f 10.34000 3.438000  ?        ?         10.34000 3.438000  ?              ?         
1 1 1 15 34 1  o 12.33000 2.762000  12.33000 2.762000  ?        ?         ?              ?         
1 1 1 15 34 2  o 9.920000 2.603000  9.920000 2.603000  ?        ?         ?              ?         
1 1 1 15 34 3  o 8.715000 2.728000  8.715000 2.728000  ?        ?         ?              ?         
1 1 1 15 34 4  o 6.623000 2.066000  4.986000 2.305000  8.260000 3.429000  -3.275000      4.132000  
1 1 1 15 34 5  o 8.461000 2.184000  8.688000 2.810000  8.234000 3.345000  0.4544000      4.368000  
1 1 1 15 34 6  o 25.40000 1.920000  ?        ?         25.40000 1.920000  ?              ?         
1 1 1 15 34 7  o 9.007000 2.143000  6.393000 2.668000  11.62000 3.356000  -5.228000      4.287000  
1 1 1 15 34 8  o 8.383000 2.174000  8.638000 2.853000  8.129000 3.281000  0.5098000      4.348000  
1 1 1 15 34 9  o 7.683000 2.145000  6.848000 2.751000  8.518000 3.293000  -1.670000      4.291000  
1 1 1 15 34 10 o 18.32000 1.514000  19.42000 1.595000  17.23000 2.573000  2.183000       3.027000  
1 1 1 15 34 11 o 13.25000 1.935000  13.56000 2.196000  12.94000 3.188000  0.6222000      3.871000  
1 1 1 15 34 12 o 6.522000 1.957000  4.589000 2.190000  8.455000 3.244000  -3.866000      3.914000  
1 1 1 15 34 13 o 7.408000 2.088000  7.740000 2.852000  7.076000 3.051000  0.6635000      4.176000  
1 1 1 15 34 14 o 15.68000 2.051000  18.27000 2.557000  13.09000 3.208000  5.180000       4.103000  
1 1 1 15 34 15 o 8.300000 2.196000  11.09000 3.525000  5.511000 2.620000  5.579000       4.392000  
1 1 1 15 34 16 o 8.780000 3.310000  ?        ?         8.780000 3.310000  ?              ?         
1 1 1 15 35 5  o 6.540000 2.681000  6.540000 2.681000  ?        ?         ?              ?         
1 1 1 15 35 6  o 6.386000 2.660000  6.386000 2.660000  ?        ?         ?              ?         
1 1 1 15 35 7  o 8.393000 2.856000  8.393000 2.856000  ?        ?         ?              ?         
1 1 1 15 35 8  o 16.89000 1.595000  16.85000 1.884000  16.93000 2.575000  -0.7582000E-01 3.190000  
1 1 1 15 35 9  o 8.770000 2.192000  7.681000 2.903000  9.859000 3.285000  -2.179000      4.383000  
1 1 1 15 35 10 f 11.78000 2.068000  12.71000 2.485000  10.84000 3.307000  1.877000       4.137000  
1 1 1 15 35 11 o 5.484000 1.805000  4.818000 2.298000  6.151000 2.785000  -1.333000      3.610000  
1 1 1 15 35 12 f 10.45000 2.446000  11.95000 3.597000  8.961000 3.317000  2.987000       4.893000  
1 1 1 15 35 13 o 7.977000 2.272000  6.829000 3.072000  9.124000 3.347000  -2.295000      4.543000  
1 1 1 15 35 14 o 6.897000 2.996000  ?        ?         6.897000 2.996000  ?              ?         
1 1 1 15 35 15 o 19.92000 2.220000  ?        ?         19.92000 2.220000  ?              ?         
1 1 1 16 0  0  o 58.73000 1.734000  58.73000 1.734000  58.73000 1.734000  0.000000       0.000000  
1 1 1 16 0  1  o 109.3000 1.894000  109.3000 1.894000  109.3000 1.894000  0.000000       0.000000  
1 1 1 16 0  4  o 135.9000 2.313000  135.9000 2.313000  135.9000 2.313000  0.000000       0.000000  
1 1 1 16 0  5  o 154.6000 2.133000  154.6000 2.133000  154.6000 2.133000  0.000000       0.000000  
1 1 1 16 0  6  o 141.9000 1.970000  141.9000 1.970000  141.9000 1.970000  0.000000       0.000000  
1 1 1 16 0  7  o 41.44000 1.211000  41.44000 1.211000  41.44000 1.211000  0.000000       0.000000  
1 1 1 16 0  8  f 46.91000 0.8309000 46.91000 0.8309000 46.91000 0.8309000 0.000000       0.000000  
1 1 1 16 0  9  o 11.17000 2.481000  11.17000 2.481000  11.17000 2.481000  0.000000       0.000000  
1 1 1 16 0  10 o 53.52000 0.8397000 53.52000 0.8397000 53.52000 0.8397000 0.000000       0.000000  
1 1 1 16 0  11 o 37.45000 1.013000  37.45000 1.013000  37.45000 1.013000  0.000000       0.000000  
1 1 1 16 0  12 o 4.850000 2.830000  4.850000 2.830000  4.850000 2.830000  0.000000       0.000000  
1 1 1 16 0  13 o 9.125000 2.850000  9.125000 2.850000  9.125000 2.850000  0.000000       0.000000  
1 1 1 16 0  14 o 60.10000 0.8731000 60.10000 0.8731000 60.10000 0.8731000 0.000000       0.000000  
1 1 1 16 0  15 o 51.78000 0.8339000 51.78000 0.8339000 51.78000 0.8339000 0.000000       0.000000  
1 1 1 16 0  16 o 10.41000 3.285000  10.41000 3.285000  10.41000 3.285000  0.000000       0.000000  
1 1 1 16 0  17 o 2.354000 1.717000  2.354000 1.717000  2.354000 1.717000  0.000000       0.000000  
1 1 1 16 0  18 o 58.90000 0.8950000 58.90000 0.8950000 58.90000 0.8950000 0.000000       0.000000  
1 1 1 16 0  20 o 39.11000 0.9700000 39.11000 0.9700000 39.11000 0.9700000 0.000000       0.000000  
1 1 1 16 0  21 o 61.62000 0.8941000 61.62000 0.8941000 61.62000 0.8941000 0.000000       0.000000  
1 1 1 16 0  22 o 70.75000 0.9482000 70.75000 0.9482000 70.75000 0.9482000 0.000000       0.000000  
1 1 1 16 0  23 o 4.211000 2.548000  4.211000 2.548000  4.211000 2.548000  0.000000       0.000000  
1 1 1 16 0  24 o 73.54000 0.9649000 73.54000 0.9649000 73.54000 0.9649000 0.000000       0.000000  
1 1 1 16 0  25 f 18.63000 1.121000  18.63000 1.121000  18.63000 1.121000  0.000000       0.000000  
1 1 1 16 0  26 o 14.33000 1.562000  14.33000 1.562000  14.33000 1.562000  0.000000       0.000000  
1 1 1 16 0  27 o 31.58000 0.7515000 31.58000 0.7515000 31.58000 0.7515000 0.000000       0.000000  
1 1 1 16 0  28 o 27.63000 0.8619000 27.63000 0.8619000 27.63000 0.8619000 0.000000       0.000000  
1 1 1 16 0  29 o 28.77000 0.7708000 28.77000 0.7708000 28.77000 0.7708000 0.000000       0.000000  
1 1 1 16 0  30 o 35.53000 0.7281000 35.53000 0.7281000 35.53000 0.7281000 0.000000       0.000000  
1 1 1 16 0  31 o 4.642000 2.552000  4.642000 2.552000  4.642000 2.552000  0.000000       0.000000  
1 1 1 16 0  32 o 78.06000 1.012000  78.06000 1.012000  78.06000 1.012000  0.000000       0.000000  
1 1 1 16 0  33 o 54.25000 0.8169000 54.25000 0.8169000 54.25000 0.8169000 0.000000       0.000000  
1 1 1 16 0  34 o 4.267000 2.677000  4.267000 2.677000  4.267000 2.677000  0.000000       0.000000  
1 1 1 16 0  35 o 25.50000 1.236000  25.50000 1.236000  25.50000 1.236000  0.000000       0.000000  
1 1 1 16 0  36 o 22.95000 0.9995000 22.95000 0.9995000 22.95000 0.9995000 0.000000       0.000000  
1 1 1 16 0  37 o 26.23000 0.9445000 26.23000 0.9445000 26.23000 0.9445000 0.000000       0.000000  
1 1 1 16 0  38 o 4.355000 3.106000  4.355000 3.106000  4.355000 3.106000  0.000000       0.000000  
1 1 1 16 0  39 o 31.70000 0.8552000 31.70000 0.8552000 31.70000 0.8552000 0.000000       0.000000  
1 1 1 16 0  40 o 44.39000 0.7888000 44.39000 0.7888000 44.39000 0.7888000 0.000000       0.000000  
1 1 1 16 0  41 o 9.482000 2.462000  9.482000 2.462000  9.482000 2.462000  0.000000       0.000000  
1 1 1 16 0  42 o 5.183000 2.825000  5.183000 2.825000  5.183000 2.825000  0.000000       0.000000  
1 1 1 16 0  43 o 24.38000 0.9902000 24.38000 0.9902000 24.38000 0.9902000 0.000000       0.000000  
1 1 1 16 0  44 o 31.73000 0.8492000 31.73000 0.8492000 31.73000 0.8492000 0.000000       0.000000  
1 1 1 16 0  45 o 21.51000 1.063000  21.51000 1.063000  21.51000 1.063000  0.000000       0.000000  
1 1 1 16 0  46 o 4.629000 2.713000  4.629000 2.713000  4.629000 2.713000  0.000000       0.000000  
1 1 1 16 0  47 o 12.54000 1.857000  12.54000 1.857000  12.54000 1.857000  0.000000       0.000000  
1 1 1 16 0  48 o 3.042000 2.101000  3.042000 2.101000  3.042000 2.101000  0.000000       0.000000  
1 1 1 16 0  49 o 4.874000 2.966000  4.874000 2.966000  4.874000 2.966000  0.000000       0.000000  
1 1 1 16 0  50 o 3.642000 2.514000  3.642000 2.514000  3.642000 2.514000  0.000000       0.000000  
1 1 1 16 0  51 o 7.091000 3.578000  7.091000 3.578000  7.091000 3.578000  0.000000       0.000000  
1 1 1 16 1  0  o 60.35000 1.242000  60.35000 1.242000  60.35000 1.242000  0.000000       0.000000  
1 1 1 16 1  1  o 56.62000 0.8585000 56.17000 1.204000  57.07000 1.224000  -0.8986000     1.717000  
1 1 1 16 1  2  o 51.72000 0.8357000 51.97000 1.175000  51.47000 1.189000  0.5007000      1.671000  
1 1 1 16 1  4  o 150.6000 1.562000  151.2000 2.555000  150.0000 1.797000  1.157000       3.124000  
1 1 1 16 1  5  o 117.7000 1.174000  118.2000 1.671000  117.1000 1.651000  1.106000       2.349000  
1 1 1 16 1  6  o 139.1000 1.275000  138.7000 1.924000  139.5000 1.673000  -0.8609000     2.550000  
1 1 1 16 1  7  o 98.03000 1.109000  93.37000 1.665000  102.7000 1.466000  -9.322000      2.218000  
1 1 1 16 1  8  o 100.7000 0.8831000 100.9000 1.253000  100.6000 1.245000  0.3831000      1.766000  
1 1 1 16 1  9  o 78.63000 0.7268000 78.38000 1.026000  78.87000 1.030000  -0.4858000     1.454000  
1 1 1 16 1  10 o 91.99000 0.8178000 91.96000 1.156000  92.03000 1.157000  -0.6726000E-01 1.636000  
1 1 1 16 1  11 o 64.66000 0.6426000 64.54000 0.9072000 64.78000 0.9102000 -0.2440000     1.285000  
1 1 1 16 1  12 o 40.91000 0.5772000 40.40000 0.8167000 41.42000 0.8160000 -1.022000      1.154000  
1 1 1 16 1  13 o 10.64000 1.570000  8.980000 2.453000  12.29000 1.958000  -3.312000      3.139000  
1 1 1 16 1  14 o 22.16000 0.7886000 22.26000 1.121000  22.07000 1.109000  0.1860000      1.577000  
1 1 1 16 1  15 o 61.10000 0.6269000 61.18000 0.8897000 61.03000 0.8833000 0.1523000      1.254000  
1 1 1 16 1  16 f 93.35000 0.8316000 92.99000 1.175000  93.71000 1.177000  -0.7177000     1.663000  
1 1 1 16 1  17 o 70.00000 0.6841000 69.72000 0.9667000 70.28000 0.9683000 -0.5632000     1.368000  
1 1 1 16 1  18 o 97.45000 0.8651000 97.67000 1.227000  97.23000 1.220000  0.4461000      1.730000  
1 1 1 16 1  19 o 6.842000 1.758000  4.106000 2.039000  9.578000 2.865000  -5.472000      3.517000  
1 1 1 16 1  20 o 97.32000 0.8601000 98.05000 1.226000  96.59000 1.207000  1.456000       1.720000  
1 1 1 16 1  21 o 47.26000 0.5778000 47.55000 0.8194000 46.98000 0.8150000 0.5677000      1.156000  
1 1 1 16 1  22 f 109.4000 0.9453000 109.3000 1.336000  109.6000 1.337000  -0.3392000     1.891000  
1 1 1 16 1  23 o 25.56000 0.7529000 24.25000 1.216000  26.86000 0.8890000 -2.607000      1.506000  
1 1 1 16 1  24 o 8.252000 1.670000  7.891000 2.302000  8.613000 2.419000  -0.7221000     3.340000  
1 1 1 16 1  25 o 47.56000 0.5480000 47.26000 0.7728000 47.85000 0.7771000 -0.5908000     1.096000  
1 1 1 16 1  26 f 28.57000 0.6720000 28.84000 0.9413000 28.30000 0.9594000 0.5390000      1.344000  
1 1 1 16 1  27 o 26.88000 0.6327000 26.66000 0.7965000 27.10000 0.9834000 -0.4445000     1.265000  
1 1 1 16 1  28 o 7.395000 1.681000  8.070000 2.542000  6.720000 2.202000  1.349000       3.363000  
1 1 1 16 1  29 o 40.94000 0.5177000 40.70000 0.7351000 41.19000 0.7292000 -0.4816000     1.035000  
1 1 1 16 1  30 o 35.33000 0.5547000 35.49000 0.7357000 35.17000 0.8305000 0.3248000      1.109000  
1 1 1 16 1  31 o 10.47000 1.261000  9.593000 1.956000  11.34000 1.593000  -1.751000      2.522000  
1 1 1 16 1  32 o 21.71000 0.7287000 20.48000 0.9776000 22.93000 1.081000  -2.449000      1.457000  
1 1 1 16 1  33 o 35.11000 0.5975000 35.33000 0.9231000 34.89000 0.7590000 0.4393000      1.195000  
1 1 1 16 1  34 o 54.58000 0.8225000 ?        ?         54.58000 0.8225000 ?              ?         
1 1 1 16 1  35 o 46.47000 0.6448000 46.75000 0.8660000 46.19000 0.9557000 0.5638000      1.290000  
1 1 1 16 1  36 o 41.75000 0.8028000 41.21000 0.7661000 42.30000 1.411000  -1.088000      1.606000  
1 1 1 16 1  37 o 32.90000 0.6821000 31.65000 0.9532000 34.16000 0.9758000 -2.511000      1.364000  
1 1 1 16 1  38 o 33.73000 0.9469000 ?        ?         33.73000 0.9469000 ?              ?         
1 1 1 16 1  39 o 22.93000 0.7939000 23.44000 1.045000  22.43000 1.195000  1.017000       1.588000  
1 1 1 16 1  40 o 21.59000 0.8356000 20.60000 1.357000  22.57000 0.9749000 -1.969000      1.671000  
1 1 1 16 1  41 o 7.154000 1.627000  8.478000 2.312000  5.830000 2.291000  2.648000       3.255000  
1 1 1 16 1  42 o 25.10000 0.6681000 24.90000 0.9515000 25.30000 0.9382000 -0.3925000     1.336000  
1 1 1 16 1  43 o 23.66000 0.7058000 24.40000 0.9874000 22.93000 1.009000  1.473000       1.412000  
1 1 1 16 1  44 o 30.94000 0.6058000 30.66000 0.8701000 31.22000 0.8431000 -0.5547000     1.212000  
1 1 1 16 1  45 o 12.75000 1.218000  12.81000 1.707000  12.69000 1.737000  0.1280000      2.435000  
1 1 1 16 1  46 o 9.284000 1.628000  9.190000 2.298000  9.379000 2.306000  -0.1892000     3.255000  
1 1 1 16 1  47 o 10.38000 1.532000  10.72000 2.088000  10.04000 2.242000  0.6796000      3.064000  
1 1 1 16 1  48 o 12.21000 1.367000  11.33000 2.066000  13.09000 1.790000  -1.766000      2.734000  
1 1 1 16 1  49 o 14.49000 1.326000  12.92000 2.234000  16.06000 1.429000  -3.137000      2.652000  
1 1 1 16 1  50 o 7.694000 2.011000  6.946000 2.820000  8.443000 2.867000  -1.498000      4.022000  
1 1 1 16 1  51 o 17.93000 1.963000  17.40000 3.093000  18.46000 2.417000  -1.062000      3.926000  
1 1 1 16 1  52 o 12.68000 3.369000  ?        ?         12.68000 3.369000  ?              ?         
1 1 1 16 2  0  o 144.1000 2.442000  144.1000 2.442000  144.1000 2.442000  0.000000       0.000000  
1 1 1 16 2  2  o 103.6000 1.279000  103.8000 1.811000  103.4000 1.807000  0.3710000      2.558000  
1 1 1 16 2  3  o 81.90000 1.521000  ?        ?         81.90000 1.521000  ?              ?         
1 1 1 16 2  4  o 35.74000 0.7924000 34.35000 1.224000  37.13000 1.006000  -2.781000      1.585000  
1 1 1 16 2  5  o 92.39000 1.646000  ?        ?         92.39000 1.646000  ?              ?         
1 1 1 16 2  6  o 132.2000 1.216000  131.9000 1.837000  132.5000 1.592000  -0.5928000     2.431000  
1 1 1 16 2  7  o 85.88000 1.108000  96.87000 1.712000  74.88000 1.406000  21.99000       2.216000  
1 1 1 16 2  8  o 66.70000 0.6534000 66.68000 0.9291000 66.71000 0.9191000 -0.3225000E-01 1.307000  
1 1 1 16 2  9  o 28.63000 0.9001000 24.85000 1.313000  32.42000 1.232000  -7.572000      1.800000  
1 1 1 16 2  10 o 77.88000 0.7793000 77.64000 1.177000  78.13000 1.022000  -0.4904000     1.559000  
1 1 1 16 2  11 o 162.7000 1.369000  163.1000 1.940000  162.3000 1.931000  0.7416000      2.737000  
1 1 1 16 2  12 o 32.68000 0.8971000 32.27000 1.297000  33.09000 1.239000  -0.8154000     1.794000  
1 1 1 16 2  13 o 63.32000 0.6289000 63.25000 0.8925000 63.39000 0.8864000 -0.1344000     1.258000  
1 1 1 16 2  14 o 23.70000 0.7596000 24.57000 1.050000  22.84000 1.098000  1.734000       1.519000  
1 1 1 16 2  15 o 60.38000 0.6227000 60.16000 0.8856000 60.59000 0.8757000 -0.4231000     1.245000  
1 1 1 16 2  16 o 84.55000 0.7690000 84.16000 1.086000  84.93000 1.089000  -0.7739000     1.538000  
1 1 1 16 2  17 o 31.32000 0.8320000 30.92000 1.215000  31.73000 1.137000  -0.8160000     1.664000  
1 1 1 16 2  18 o 54.77000 0.6192000 55.03000 0.8806000 54.51000 0.8707000 0.5213000      1.238000  
1 1 1 16 2  19 o 14.74000 1.230000  15.91000 1.605000  13.56000 1.865000  2.350000       2.460000  
1 1 1 16 2  20 o 39.00000 0.5745000 38.59000 0.8136000 39.41000 0.8113000 -0.8243000     1.149000  
1 1 1 16 2  21 o 52.25000 0.6175000 52.93000 0.8254000 51.57000 0.9186000 1.360000       1.235000  
1 1 1 16 2  22 o 18.97000 0.8293000 18.51000 1.138000  19.43000 1.206000  -0.9190000     1.659000  
1 1 1 16 2  23 o 34.77000 0.5515000 34.72000 0.7871000 34.82000 0.7728000 -0.9391000E-01 1.103000  
1 1 1 16 2  24 o 36.73000 0.5758000 36.22000 0.8612000 37.25000 0.7646000 -1.028000      1.152000  
1 1 1 16 2  25 o 37.76000 0.5487000 37.42000 0.7760000 38.10000 0.7759000 -0.6861000     1.097000  
1 1 1 16 2  26 o 42.53000 0.5534000 43.48000 0.6711000 41.57000 0.8802000 1.914000       1.107000  
1 1 1 16 2  27 o 22.09000 0.6872000 21.84000 0.8191000 22.33000 1.104000  -0.4819000     1.374000  
1 1 1 16 2  28 o 55.55000 0.5703000 55.75000 0.8049000 55.35000 0.8081000 0.4071000      1.141000  
1 1 1 16 2  29 o 30.07000 0.5372000 29.84000 0.7656000 30.30000 0.7538000 -0.4567000     1.074000  
1 1 1 16 2  30 o 21.88000 0.7495000 22.40000 1.190000  21.35000 0.9115000 1.050000       1.499000  
1 1 1 16 2  31 o 9.421000 1.365000  10.68000 1.754000  8.159000 2.093000  2.524000       2.731000  
1 1 1 16 2  32 o 56.81000 0.6742000 57.21000 0.9746000 56.40000 0.9318000 0.8154000      1.348000  
1 1 1 16 2  33 o 32.29000 0.6795000 32.13000 1.108000  32.46000 0.7870000 -0.3321000     1.359000  
1 1 1 16 2  34 f 43.61000 0.7532000 45.16000 0.8546000 42.07000 1.241000  3.084000       1.506000  
1 1 1 16 2  35 o 5.670000 1.707000  4.701000 2.067000  6.639000 2.717000  -1.938000      3.414000  
1 1 1 16 2  36 o 61.52000 0.9886000 59.51000 1.008000  63.53000 1.701000  -4.020000      1.977000  
1 1 1 16 2  37 o 16.76000 1.048000  14.29000 1.752000  19.23000 1.152000  -4.932000      2.097000  
1 1 1 16 2  38 o 27.62000 0.6974000 28.07000 0.8749000 27.17000 1.086000  0.9084000      1.395000  
1 1 1 16 2  39 o 37.50000 0.6446000 37.04000 0.8781000 37.97000 0.9439000 -0.9297000     1.289000  
1 1 1 16 2  40 f 13.17000 1.250000  14.06000 1.480000  12.27000 2.014000  1.788000       2.500000  
1 1 1 16 2  41 o 7.334000 1.644000  8.276000 2.307000  6.392000 2.344000  1.884000       3.289000  
1 1 1 16 2  42 o 32.92000 0.6573000 32.99000 1.028000  32.85000 0.8192000 0.1393000      1.315000  
1 1 1 16 2  43 o 13.20000 1.132000  13.11000 1.603000  13.30000 1.598000  -0.1890000     2.263000  
1 1 1 16 2  44 o 32.78000 0.6568000 33.48000 0.8320000 32.07000 1.017000  1.415000       1.314000  
1 1 1 16 2  45 o 4.439000 1.441000  4.295000 1.995000  4.584000 2.081000  -0.2883000     2.883000  
1 1 1 16 2  46 o 24.16000 0.7055000 24.53000 1.005000  23.80000 0.9906000 0.7280000      1.411000  
1 1 1 16 2  47 o 7.604000 1.678000  5.861000 2.392000  9.348000 2.355000  -3.487000      3.357000  
1 1 1 16 2  48 o 10.58000 1.745000  9.898000 2.771000  11.26000 2.123000  -1.364000      3.491000  
1 1 1 16 2  49 o 7.535000 1.935000  8.122000 2.979000  6.947000 2.471000  1.175000       3.870000  
1 1 1 16 2  50 o 13.40000 1.612000  13.58000 2.587000  13.22000 1.925000  0.3579000      3.225000  
1 1 1 16 2  51 o 15.08000 2.210000  13.84000 3.795000  16.31000 2.264000  -2.468000      4.419000  
1 1 1 16 2  52 o 13.98000 2.472000  12.77000 3.949000  15.18000 2.974000  -2.411000      4.944000  
1 1 1 16 2  53 o 18.84000 2.623000  ?        ?         18.84000 2.623000  ?              ?         
1 1 1 16 3  0  o 74.48000 1.406000  74.48000 1.406000  74.48000 1.406000  0.000000       0.000000  
1 1 1 16 3  1  o 113.9000 1.273000  114.7000 1.980000  113.2000 1.600000  1.507000       2.546000  
1 1 1 16 3  2  o 73.26000 0.8996000 74.01000 1.403000  72.52000 1.126000  1.492000       1.799000  
1 1 1 16 3  3  o 113.1000 1.199000  114.0000 1.968000  112.2000 1.370000  1.852000       2.398000  
1 1 1 16 3  4  o 28.53000 1.365000  ?        ?         28.53000 1.365000  ?              ?         
1 1 1 16 3  5  o 70.46000 0.8253000 71.07000 1.352000  69.85000 0.9470000 1.220000       1.651000  
1 1 1 16 3  6  f 62.86000 0.7893000 61.03000 1.291000  64.68000 0.9083000 -3.647000      1.579000  
1 1 1 16 3  7  o 30.73000 0.7192000 30.45000 1.097000  31.01000 0.9298000 -0.5601000     1.438000  
1 1 1 16 3  8  o 67.48000 0.7103000 67.66000 1.079000  67.30000 0.9237000 0.3653000      1.421000  
1 1 1 16 3  9  o 55.50000 0.6028000 55.83000 0.8631000 55.17000 0.8416000 0.6559000      1.206000  
1 1 1 16 3  10 o 91.24000 0.8102000 91.01000 1.146000  91.48000 1.146000  -0.4682000     1.620000  
1 1 1 16 3  11 o 27.50000 1.018000  28.34000 1.460000  26.65000 1.418000  1.688000       2.035000  
1 1 1 16 3  12 o 93.29000 0.8266000 93.03000 1.168000  93.56000 1.170000  -0.5255000     1.653000  
1 1 1 16 3  13 o 104.4000 0.9090000 104.8000 1.292000  104.0000 1.279000  0.8259000      1.818000  
1 1 1 16 3  14 o 106.7000 0.9273000 106.9000 1.315000  106.5000 1.307000  0.4704000      1.855000  
1 1 1 16 3  15 o 73.72000 0.7002000 73.60000 0.9907000 73.84000 0.9897000 -0.2332000     1.400000  
1 1 1 16 3  16 o 46.62000 0.5881000 46.82000 0.8363000 46.43000 0.8270000 0.3896000      1.176000  
1 1 1 16 3  17 o 82.68000 0.7643000 82.36000 1.082000  83.00000 1.080000  -0.6351000     1.529000  
1 1 1 16 3  18 o 85.78000 0.7830000 85.58000 1.106000  85.98000 1.109000  -0.3989000     1.566000  
1 1 1 16 3  19 o 83.40000 0.8214000 82.95000 1.075000  83.85000 1.243000  -0.8926000     1.643000  
1 1 1 16 3  20 o 66.35000 0.6487000 66.37000 0.9201000 66.33000 0.9146000 0.4598000E-01  1.297000  
1 1 1 16 3  21 o 37.74000 0.5638000 37.06000 0.8108000 38.43000 0.7838000 -1.368000      1.128000  
1 1 1 16 3  22 o 7.594000 1.698000  7.848000 2.435000  7.339000 2.367000  0.5095000      3.396000  
1 1 1 16 3  23 o 68.57000 0.6505000 68.82000 0.9246000 68.33000 0.9153000 0.4889000      1.301000  
1 1 1 16 3  24 o 16.91000 0.8509000 16.73000 1.228000  17.09000 1.178000  -0.3589000     1.702000  
1 1 1 16 3  25 o 46.86000 0.5560000 46.16000 0.6676000 47.56000 0.8894000 -1.407000      1.112000  
1 1 1 16 3  26 o 44.14000 0.5506000 42.91000 0.6592000 45.36000 0.8820000 -2.447000      1.101000  
1 1 1 16 3  27 o 22.70000 0.6577000 21.35000 0.8198000 24.05000 1.029000  -2.694000      1.315000  
1 1 1 16 3  28 o 49.85000 0.5957000 49.98000 0.7674000 49.72000 0.9114000 0.2520000      1.191000  
1 1 1 16 3  29 o 51.09000 0.5493000 51.05000 0.7748000 51.13000 0.7790000 -0.8079000E-01 1.099000  
1 1 1 16 3  30 o 15.01000 0.8713000 15.45000 1.211000  14.57000 1.253000  0.8809000      1.743000  
1 1 1 16 3  31 o 61.28000 0.6615000 61.98000 1.015000  60.58000 0.8484000 1.396000       1.323000  
1 1 1 16 3  32 o 8.367000 2.219000  9.863000 3.655000  6.870000 2.517000  2.993000       4.438000  
1 1 1 16 3  33 o 23.35000 0.6557000 23.36000 0.9783000 23.35000 0.8732000 0.8095000E-02  1.311000  
1 1 1 16 3  34 o 5.384000 1.567000  5.143000 2.157000  5.626000 2.274000  -0.4834000     3.135000  
1 1 1 16 3  35 f 23.70000 0.7483000 23.33000 1.125000  24.08000 0.9876000 -0.7464000     1.497000  
1 1 1 16 3  36 o 16.17000 1.119000  16.85000 1.465000  15.48000 1.693000  1.365000       2.239000  
1 1 1 16 3  37 o 39.78000 0.6683000 40.23000 0.7787000 39.33000 1.086000  0.9010000      1.337000  
1 1 1 16 3  38 o 61.14000 0.6647000 60.64000 0.8759000 61.64000 0.9999000 -0.9994000     1.329000  
1 1 1 16 3  39 o 37.37000 0.6018000 37.85000 0.8906000 36.90000 0.8097000 0.9545000      1.204000  
1 1 1 16 3  40 o 62.92000 0.7293000 63.17000 1.014000  62.68000 1.048000  0.4915000      1.459000  
1 1 1 16 3  41 o 16.08000 1.036000  16.55000 1.302000  15.61000 1.612000  0.9405000      2.073000  
1 1 1 16 3  42 o 19.60000 0.7956000 19.67000 1.131000  19.53000 1.119000  0.1374000      1.591000  
1 1 1 16 3  43 o 21.23000 0.7390000 20.99000 1.062000  21.47000 1.028000  -0.4764000     1.478000  
1 1 1 16 3  44 o 30.56000 0.6919000 30.91000 1.079000  30.21000 0.8658000 0.6982000      1.384000  
1 1 1 16 3  45 o 7.063000 1.669000  8.329000 2.400000  5.797000 2.321000  2.533000       3.338000  
1 1 1 16 3  46 o 16.37000 0.9574000 16.54000 1.374000  16.20000 1.333000  0.3458000      1.915000  
1 1 1 16 3  47 o 6.168000 1.795000  6.540000 2.708000  5.797000 2.358000  0.7429000      3.590000  
1 1 1 16 3  48 o 7.249000 1.889000  8.951000 2.988000  5.548000 2.312000  3.403000       3.778000  
1 1 1 16 3  49 o 13.90000 1.512000  13.59000 2.446000  14.21000 1.777000  -0.6227000     3.024000  
1 1 1 16 3  50 o 7.928000 2.307000  9.593000 3.871000  6.262000 2.512000  3.331000       4.615000  
1 1 1 16 3  51 o 7.827000 2.312000  7.821000 3.480000  7.833000 3.045000  -0.1151000E-01 4.624000  
1 1 1 16 3  52 o 11.22000 2.470000  13.84000 3.834000  8.605000 3.116000  5.238000       4.941000  
1 1 1 16 3  53 o 6.463000 2.117000  7.193000 3.243000  5.733000 2.723000  1.460000       4.235000  
1 1 1 16 4  0  o 78.47000 1.186000  78.47000 1.186000  78.47000 1.186000  0.000000       0.000000  
1 1 1 16 4  1  o 76.07000 0.8223000 77.09000 1.180000  75.05000 1.145000  2.039000       1.645000  
1 1 1 16 4  2  o 39.01000 0.9792000 ?        ?         39.01000 0.9792000 ?              ?         
1 1 1 16 4  3  o 54.03000 0.7271000 54.13000 1.186000  53.92000 0.8420000 0.2056000      1.454000  
1 1 1 16 4  4  o 57.76000 0.8615000 59.93000 1.242000  55.59000 1.195000  4.340000       1.723000  
1 1 1 16 4  5  o 108.8000 1.020000  108.3000 1.542000  109.4000 1.337000  -1.116000      2.041000  
1 1 1 16 4  6  o 67.31000 1.309000  ?        ?         67.31000 1.309000  ?              ?         
1 1 1 16 4  7  f 77.06000 0.7725000 76.21000 1.167000  77.91000 1.012000  -1.696000      1.545000  
1 1 1 16 4  8  o 78.03000 0.7802000 78.12000 1.186000  77.94000 1.014000  0.1822000      1.560000  
1 1 1 16 4  9  f 26.91000 1.059000  25.85000 1.618000  27.97000 1.366000  -2.127000      2.118000  
1 1 1 16 4  10 o 12.35000 1.409000  12.24000 2.016000  12.46000 1.969000  -0.2251000     2.818000  
1 1 1 16 4  11 o 82.10000 0.7466000 82.44000 1.061000  81.76000 1.050000  0.6820000      1.493000  
1 1 1 16 4  12 o 27.68000 0.8272000 27.78000 1.193000  27.59000 1.146000  0.1861000      1.654000  
1 1 1 16 4  13 o 51.64000 0.5931000 51.88000 0.8467000 51.41000 0.8307000 0.4713000      1.186000  
1 1 1 16 4  14 o 151.3000 1.279000  151.2000 1.808000  151.5000 1.808000  -0.3311000     2.557000  
1 1 1 16 4  15 o 12.84000 1.871000  14.98000 2.172000  10.70000 3.048000  4.277000       3.743000  
1 1 1 16 4  16 o 4.267000 1.448000  4.093000 1.990000  4.442000 2.103000  -0.3486000     2.895000  
1 1 1 16 4  17 o 72.89000 0.8150000 74.22000 1.180000  71.56000 1.124000  2.662000       1.630000  
1 1 1 16 4  18 o 20.44000 1.154000  21.40000 1.587000  19.48000 1.675000  1.924000       2.308000  
1 1 1 16 4  19 o 93.78000 0.8955000 93.39000 1.348000  94.16000 1.179000  -0.7691000     1.791000  
1 1 1 16 4  20 o 67.30000 0.6539000 67.12000 0.9281000 67.47000 0.9214000 -0.3517000     1.308000  
1 1 1 16 4  21 o 25.63000 0.6352000 25.68000 0.8956000 25.58000 0.9011000 0.9920000E-01  1.270000  
1 1 1 16 4  22 o 35.84000 0.5491000 34.52000 0.7849000 37.16000 0.7681000 -2.631000      1.098000  
1 1 1 16 4  23 o 18.26000 0.7927000 18.22000 1.147000  18.30000 1.095000  -0.7639000E-01 1.585000  
1 1 1 16 4  24 o 7.951000 1.513000  6.046000 2.119000  9.857000 2.160000  -3.811000      3.026000  
1 1 1 16 4  25 o 67.38000 0.6596000 67.87000 0.8081000 66.88000 1.043000  0.9969000      1.319000  
1 1 1 16 4  26 o 62.84000 0.6372000 63.48000 0.7788000 62.20000 1.009000  1.286000       1.274000  
1 1 1 16 4  27 o 50.68000 0.5740000 50.17000 0.6913000 51.20000 0.9164000 -1.032000      1.148000  
1 1 1 16 4  28 o 60.75000 0.6521000 60.46000 0.8399000 61.03000 0.9979000 -0.5710000     1.304000  
1 1 1 16 4  29 o 18.38000 0.7547000 19.09000 1.024000  17.66000 1.109000  1.429000       1.509000  
1 1 1 16 4  30 o 39.46000 0.5818000 38.55000 0.7454000 40.36000 0.8936000 -1.802000      1.164000  
1 1 1 16 4  31 o 86.90000 0.9473000 86.07000 1.538000  87.73000 1.106000  -1.657000      1.895000  
1 1 1 16 4  32 o 38.61000 0.6581000 38.90000 1.087000  38.33000 0.7423000 0.5752000      1.316000  
1 1 1 16 4  33 o 40.32000 0.5316000 40.42000 0.7614000 40.23000 0.7421000 0.1858000      1.063000  
1 1 1 16 4  34 o 15.08000 1.132000  13.93000 1.840000  16.23000 1.321000  -2.296000      2.265000  
1 1 1 16 4  35 o 25.98000 0.7085000 25.78000 1.072000  26.18000 0.9272000 -0.4056000     1.417000  
1 1 1 16 4  36 o 13.57000 1.034000  13.28000 1.516000  13.86000 1.407000  -0.5755000     2.068000  
1 1 1 16 4  37 o 16.82000 1.166000  18.11000 1.114000  15.53000 2.049000  2.585000       2.332000  
1 1 1 16 4  38 o 33.58000 0.7025000 33.15000 0.8279000 34.02000 1.135000  -0.8647000     1.405000  
1 1 1 16 4  39 o 17.41000 0.8951000 17.71000 1.209000  17.11000 1.320000  0.5966000      1.790000  
1 1 1 16 4  40 o 10.98000 1.406000  11.02000 2.059000  10.94000 1.914000  0.8095000E-01  2.811000  
1 1 1 16 4  41 o 15.12000 1.087000  15.43000 1.433000  14.80000 1.635000  0.6231000      2.174000  
1 1 1 16 4  42 o 17.54000 0.9409000 17.36000 1.213000  17.71000 1.439000  -0.3499000     1.882000  
1 1 1 16 4  43 o 20.27000 0.7720000 20.92000 1.074000  19.62000 1.110000  1.300000       1.544000  
1 1 1 16 4  44 o 15.83000 0.9553000 15.62000 1.383000  16.04000 1.318000  -0.4207000     1.911000  
1 1 1 16 4  45 o 15.16000 1.019000  14.50000 1.516000  15.82000 1.361000  -1.315000      2.038000  
1 1 1 16 4  46 o 13.68000 1.328000  13.63000 2.132000  13.74000 1.584000  -0.1119000     2.657000  
1 1 1 16 4  47 o 18.41000 1.082000  18.52000 1.770000  18.30000 1.244000  0.2201000      2.163000  
1 1 1 16 4  48 o 11.83000 1.668000  10.50000 2.860000  13.16000 1.716000  -2.655000      3.336000  
1 1 1 16 4  49 o 16.94000 2.083000  14.27000 3.955000  19.61000 1.310000  -5.338000      4.167000  
1 1 1 16 4  50 o 16.22000 2.036000  14.82000 3.797000  17.62000 1.474000  -2.805000      4.073000  
1 1 1 16 4  51 o 21.72000 1.533000  22.11000 2.796000  21.32000 1.257000  0.7926000      3.066000  
1 1 1 16 4  52 o 9.307000 2.451000  10.38000 3.843000  8.232000 3.044000  2.151000       4.902000  
1 1 1 16 4  53 o 10.48000 2.564000  10.59000 3.753000  10.38000 3.495000  0.2129000      5.128000  
1 1 1 16 4  54 o 16.97000 2.842000  ?        ?         16.97000 2.842000  ?              ?         
1 1 1 16 5  0  o 45.50000 0.9470000 45.50000 0.9470000 45.50000 0.9470000 0.000000       0.000000  
1 1 1 16 5  1  o 61.42000 0.8901000 62.00000 1.266000  60.84000 1.251000  1.160000       1.780000  
1 1 1 16 5  2  o 133.9000 1.317000  131.2000 1.827000  136.5000 1.897000  -5.357000      2.634000  
1 1 1 16 5  3  o 137.1000 1.437000  139.7000 2.375000  134.5000 1.617000  5.257000       2.874000  
1 1 1 16 5  4  o 74.27000 0.9979000 84.32000 1.545000  64.23000 1.263000  20.10000       1.996000  
1 1 1 16 5  5  o 64.98000 0.6990000 65.08000 1.071000  64.88000 0.8984000 0.1992000      1.398000  
1 1 1 16 5  6  o 62.94000 0.6853000 62.93000 1.044000  62.94000 0.8884000 -0.1309000E-01 1.371000  
1 1 1 16 5  7  o 67.11000 0.7556000 67.51000 1.080000  66.71000 1.057000  0.8008000      1.511000  
1 1 1 16 5  8  o 119.4000 1.107000  119.7000 1.679000  119.2000 1.443000  0.5236000      2.214000  
1 1 1 16 5  9  o 85.80000 1.006000  88.14000 1.582000  83.45000 1.241000  4.690000       2.011000  
1 1 1 16 5  10 o 137.8000 1.170000  137.6000 1.653000  138.1000 1.655000  -0.5603000     2.339000  
1 1 1 16 5  11 o 47.71000 0.8350000 46.91000 1.194000  48.51000 1.168000  -1.599000      1.670000  
1 1 1 16 5  12 o 54.39000 0.5992000 54.32000 0.8540000 54.47000 0.8408000 -0.1512000     1.198000  
1 1 1 16 5  13 o 36.56000 0.6734000 36.63000 1.048000  36.48000 0.8464000 0.1519000      1.347000  
1 1 1 16 5  14 o 65.58000 0.7045000 64.95000 0.9210000 66.21000 1.066000  -1.262000      1.409000  
1 1 1 16 5  15 o 5.662000 1.756000  5.494000 2.414000  5.829000 2.552000  -0.3355000     3.512000  
1 1 1 16 5  16 o 116.2000 1.006000  115.9000 1.420000  116.5000 1.424000  -0.5764000     2.011000  
1 1 1 16 5  17 o 96.27000 0.9225000 96.60000 1.397000  95.95000 1.205000  0.6462000      1.845000  
1 1 1 16 5  18 o 11.57000 1.837000  9.983000 2.884000  13.16000 2.276000  -3.175000      3.674000  
1 1 1 16 5  19 o 44.80000 0.5658000 44.53000 0.8052000 45.06000 0.7950000 -0.5273000     1.132000  
1 1 1 16 5  20 o 39.93000 0.5557000 40.48000 0.7846000 39.37000 0.7872000 1.113000       1.111000  
1 1 1 16 5  21 o 40.15000 0.5393000 40.29000 0.7666000 40.01000 0.7589000 0.2791000      1.079000  
1 1 1 16 5  22 o 34.61000 0.5441000 35.01000 0.7720000 34.21000 0.7670000 0.7940000      1.088000  
1 1 1 16 5  23 o 29.00000 0.6192000 28.06000 0.8398000 29.94000 0.9101000 -1.876000      1.238000  
1 1 1 16 5  24 o 78.27000 0.7333000 78.88000 0.9005000 77.65000 1.158000  1.232000       1.467000  
1 1 1 16 5  25 o 21.53000 0.7357000 23.97000 0.8298000 19.10000 1.215000  4.870000       1.471000  
1 1 1 16 5  26 o 81.96000 0.7977000 82.23000 1.041000  81.69000 1.209000  0.5483000      1.595000  
1 1 1 16 5  27 o 58.41000 0.6141000 57.85000 0.7395000 58.97000 0.9806000 -1.119000      1.228000  
1 1 1 16 5  28 o 39.46000 0.6831000 38.36000 0.6738000 40.56000 1.189000  -2.205000      1.366000  
1 1 1 16 5  29 o 59.05000 0.6451000 58.72000 0.8336000 59.38000 0.9848000 -0.6617000     1.290000  
1 1 1 16 5  30 o 72.55000 0.8299000 72.81000 1.360000  72.30000 0.9515000 0.5019000      1.660000  
1 1 1 16 5  31 o 17.21000 0.9662000 18.24000 1.551000  16.19000 1.153000  2.042000       1.932000  
1 1 1 16 5  32 o 21.60000 0.6558000 21.61000 0.9386000 21.59000 0.9160000 0.1990000E-01  1.312000  
1 1 1 16 5  33 o 5.271000 1.586000  5.693000 2.373000  4.850000 2.104000  0.8431000      3.172000  
1 1 1 16 5  34 f 9.754000 1.572000  9.273000 2.419000  10.23000 2.008000  -0.9611000     3.144000  
1 1 1 16 5  35 o 20.29000 0.7136000 20.40000 1.008000  20.17000 1.010000  0.2372000      1.427000  
1 1 1 16 5  36 o 26.27000 0.7254000 26.69000 1.173000  25.85000 0.8546000 0.8407000      1.451000  
1 1 1 16 5  37 o 4.996000 1.507000  4.589000 2.043000  5.404000 2.215000  -0.8156000     3.013000  
1 1 1 16 5  38 o 12.44000 1.443000  13.09000 1.581000  11.79000 2.414000  1.305000       2.886000  
1 1 1 16 5  39 o 13.52000 1.194000  12.99000 1.614000  14.06000 1.761000  -1.070000      2.388000  
1 1 1 16 5  40 o 22.14000 0.7346000 22.12000 1.008000  22.16000 1.069000  -0.4290000E-01 1.469000  
1 1 1 16 5  41 o 15.95000 0.9744000 14.74000 1.526000  17.17000 1.212000  -2.429000      1.949000  
1 1 1 16 5  42 o 10.12000 1.598000  7.927000 2.467000  12.32000 2.032000  -4.393000      3.197000  
1 1 1 16 5  43 o 6.015000 1.699000  5.628000 2.288000  6.401000 2.512000  -0.7731000     3.398000  
1 1 1 16 5  44 o 13.19000 1.144000  12.95000 1.667000  13.43000 1.567000  -0.4785000     2.288000  
1 1 1 16 5  45 o 6.877000 1.664000  8.178000 2.415000  5.576000 2.290000  2.603000       3.328000  
1 1 1 16 5  46 o 18.03000 1.097000  17.97000 1.808000  18.09000 1.242000  -0.1246000     2.193000  
1 1 1 16 5  47 o 26.66000 0.8307000 25.47000 1.372000  27.85000 0.9366000 -2.375000      1.661000  
1 1 1 16 5  48 o 8.507000 2.245000  8.553000 3.648000  8.460000 2.618000  0.9356000E-01  4.490000  
1 1 1 16 5  49 o 17.35000 1.874000  16.68000 3.457000  18.02000 1.449000  -1.342000      3.748000  
1 1 1 16 5  50 o 29.07000 1.292000  26.65000 2.383000  31.48000 1.000000  -4.823000      2.585000  
1 1 1 16 5  51 o 16.04000 2.011000  15.26000 3.701000  16.82000 1.573000  -1.559000      4.021000  
1 1 1 16 5  52 o 7.208000 2.115000  7.480000 3.331000  6.935000 2.607000  0.5455000      4.230000  
1 1 1 16 5  53 o 9.459000 2.388000  10.21000 3.659000  8.709000 3.068000  1.500000       4.775000  
1 1 1 16 5  54 o 11.81000 2.525000  10.09000 3.705000  13.53000 3.432000  -3.433000      5.050000  
1 1 1 16 6  0  o 141.5000 1.693000  141.5000 1.693000  141.5000 1.693000  0.000000       0.000000  
1 1 1 16 6  1  o 74.48000 0.9949000 74.70000 1.429000  74.26000 1.384000  0.4355000      1.990000  
1 1 1 16 6  2  o 82.49000 0.9682000 84.67000 1.258000  80.31000 1.472000  4.364000       1.936000  
1 1 1 16 6  3  o 115.6000 1.073000  115.3000 1.623000  115.8000 1.405000  -0.4457000     2.146000  
1 1 1 16 6  4  o 65.92000 0.7000000 64.73000 1.056000  67.12000 0.9192000 -2.381000      1.400000  
1 1 1 16 6  5  o 136.6000 1.252000  136.2000 1.890000  137.1000 1.644000  -0.8685000     2.505000  
1 1 1 16 6  6  o 95.63000 1.196000  95.66000 1.695000  95.60000 1.687000  0.5623000E-01  2.391000  
1 1 1 16 6  7  o 123.2000 1.137000  122.2000 1.711000  124.2000 1.498000  -1.937000      2.274000  
1 1 1 16 6  8  o 53.02000 0.8624000 64.10000 1.286000  41.94000 1.150000  22.15000       1.725000  
1 1 1 16 6  9  o 54.71000 0.6421000 54.17000 0.9721000 55.24000 0.8392000 -1.070000      1.284000  
1 1 1 16 6  10 o 44.54000 0.6276000 44.23000 0.9540000 44.84000 0.8158000 -0.6076000     1.255000  
1 1 1 16 6  11 o 157.4000 1.327000  156.0000 1.863000  158.8000 1.891000  -2.835000      2.655000  
1 1 1 16 6  12 o 74.61000 1.005000  68.28000 1.353000  80.94000 1.485000  -12.66000      2.009000  
1 1 1 16 6  13 o 50.06000 0.5990000 50.51000 0.8559000 49.61000 0.8381000 0.8939000      1.198000  
1 1 1 16 6  14 o 66.52000 0.6663000 65.86000 0.9448000 67.17000 0.9398000 -1.316000      1.333000  
1 1 1 16 6  15 o 19.14000 1.057000  20.07000 1.510000  18.21000 1.481000  1.856000       2.115000  
1 1 1 16 6  16 o 67.16000 0.6688000 66.54000 0.9436000 67.77000 0.9479000 -1.235000      1.338000  
1 1 1 16 6  17 o 67.93000 0.6649000 68.25000 0.9457000 67.61000 0.9349000 0.6409000      1.330000  
1 1 1 16 6  18 o 59.67000 0.6134000 59.95000 0.8728000 59.39000 0.8622000 0.5579000      1.227000  
1 1 1 16 6  19 o 40.51000 0.5509000 41.05000 0.7847000 39.96000 0.7734000 1.095000       1.102000  
1 1 1 16 6  20 o 22.22000 0.6897000 22.25000 0.9800000 22.19000 0.9709000 0.5950000E-01  1.379000  
1 1 1 16 6  21 o 64.31000 0.6212000 64.25000 0.8806000 64.37000 0.8765000 -0.1185000     1.242000  
1 1 1 16 6  22 f 41.29000 0.5753000 41.33000 0.7645000 41.25000 0.8599000 0.7868000E-01  1.151000  
1 1 1 16 6  23 o 45.10000 0.5474000 44.92000 0.6638000 45.29000 0.8705000 -0.3757000     1.095000  
1 1 1 16 6  24 o 32.17000 0.5803000 32.11000 0.7408000 32.24000 0.8934000 -0.1322000     1.161000  
1 1 1 16 6  25 o 41.73000 0.5460000 41.10000 0.6612000 42.36000 0.8692000 -1.265000      1.092000  
1 1 1 16 6  26 o 64.61000 0.7613000 63.99000 0.7810000 65.23000 1.307000  -1.238000      1.523000  
1 1 1 16 6  27 o 82.40000 0.7690000 82.37000 0.9364000 82.43000 1.220000  -0.6323000E-01 1.538000  
1 1 1 16 6  28 o 37.01000 0.5600000 37.78000 0.6762000 36.23000 0.8929000 1.548000       1.120000  
1 1 1 16 6  29 o 34.22000 0.6285000 33.82000 0.8916000 34.63000 0.8861000 -0.8101000     1.257000  
1 1 1 16 6  30 o 48.88000 0.6630000 47.69000 1.081000  50.07000 0.7679000 -2.380000      1.326000  
1 1 1 16 6  31 o 16.03000 0.8002000 15.70000 1.188000  16.35000 1.073000  -0.6496000     1.600000  
1 1 1 16 6  32 o 15.36000 1.003000  15.16000 1.559000  15.56000 1.263000  -0.4018000     2.006000  
1 1 1 16 6  33 o 52.83000 0.6520000 53.91000 0.9592000 51.75000 0.8835000 2.168000       1.304000  
1 1 1 16 6  34 o 56.88000 0.5873000 56.90000 0.8342000 56.85000 0.8270000 0.5087000E-01  1.175000  
1 1 1 16 6  35 o 28.86000 0.5756000 29.06000 0.8205000 28.67000 0.8076000 0.3951000      1.151000  
1 1 1 16 6  36 o 24.21000 0.6314000 24.54000 0.8783000 23.88000 0.9074000 0.6634000      1.263000  
1 1 1 16 6  37 o 9.049000 1.513000  8.298000 2.243000  9.800000 2.031000  -1.502000      3.026000  
1 1 1 16 6  38 o 32.20000 0.7744000 31.93000 1.159000  32.48000 1.028000  -0.5480000     1.549000  
1 1 1 16 6  39 o 25.58000 0.9695000 27.45000 0.8763000 23.71000 1.730000  3.744000       1.939000  
1 1 1 16 6  40 o 22.01000 0.7390000 22.16000 1.018000  21.85000 1.071000  0.3093000      1.478000  
1 1 1 16 6  41 o 16.60000 0.9434000 16.69000 1.321000  16.52000 1.347000  0.1717000      1.887000  
1 1 1 16 6  42 o 17.94000 0.8696000 17.89000 1.290000  18.00000 1.167000  -0.1070000     1.739000  
1 1 1 16 6  43 o 8.405000 1.739000  8.554000 2.343000  8.257000 2.570000  0.2968000      3.478000  
1 1 1 16 6  44 o 37.07000 0.6372000 36.99000 0.8229000 37.16000 0.9731000 -0.1750000     1.274000  
1 1 1 16 6  45 o 29.89000 0.8772000 ?        ?         29.89000 0.8772000 ?              ?         
1 1 1 16 6  46 o 15.14000 1.397000  14.85000 2.375000  15.44000 1.473000  -0.5897000     2.795000  
1 1 1 16 6  47 o 12.79000 2.308000  11.87000 4.217000  13.70000 1.877000  -1.831000      4.616000  
1 1 1 16 6  48 o 14.96000 2.173000  12.20000 4.080000  17.71000 1.500000  -5.513000      4.347000  
1 1 1 16 6  49 o 19.05000 1.908000  16.90000 3.595000  21.19000 1.280000  -4.286000      3.816000  
1 1 1 16 6  50 o 16.72000 2.016000  15.78000 3.750000  17.66000 1.482000  -1.872000      4.032000  
1 1 1 16 6  51 o 13.18000 2.098000  10.24000 3.906000  16.12000 1.530000  -5.874000      4.195000  
1 1 1 16 6  52 f 13.27000 2.096000  13.64000 3.650000  12.91000 2.060000  0.7251000      4.191000  
1 1 1 16 6  53 o 15.23000 2.314000  12.71000 3.633000  17.76000 2.867000  -5.047000      4.628000  
1 1 1 16 6  54 o 6.357000 2.976000  6.357000 2.976000  ?        ?         ?              ?         
1 1 1 16 7  0  o 92.33000 1.161000  92.33000 1.161000  92.33000 1.161000  0.000000       0.000000  
1 1 1 16 7  1  o 113.1000 0.9749000 112.0000 1.369000  114.2000 1.388000  -2.197000      1.950000  
1 1 1 16 7  2  o 48.47000 0.8404000 58.02000 1.217000  38.91000 1.160000  19.11000       1.681000  
1 1 1 16 7  3  o 75.37000 0.7592000 75.84000 1.154000  74.90000 0.9863000 0.9458000      1.518000  
1 1 1 16 7  4  o 59.39000 0.6665000 59.78000 1.017000  59.01000 0.8622000 0.7678000      1.333000  
1 1 1 16 7  5  o 103.4000 0.9724000 102.0000 1.458000  104.8000 1.288000  -2.784000      1.945000  
1 1 1 16 7  6  o 101.8000 0.9605000 101.6000 1.453000  102.0000 1.256000  -0.3753000     1.921000  
1 1 1 16 7  7  o 77.13000 0.9340000 81.09000 1.491000  73.16000 1.125000  7.925000       1.868000  
1 1 1 16 7  8  o 102.2000 0.9647000 102.8000 1.467000  101.7000 1.253000  1.071000       1.929000  
1 1 1 16 7  9  o 58.01000 0.8678000 62.32000 1.261000  53.71000 1.192000  8.602000       1.736000  
1 1 1 16 7  10 o 63.67000 0.7365000 63.82000 1.046000  63.52000 1.037000  0.3037000      1.473000  
1 1 1 16 7  11 o 72.75000 0.6943000 72.30000 0.9843000 73.21000 0.9794000 -0.9011000     1.389000  
1 1 1 16 7  12 o 71.56000 0.7396000 71.35000 1.117000  71.77000 0.9697000 -0.4268000     1.479000  
1 1 1 16 7  13 f 20.63000 1.107000  19.37000 1.816000  21.88000 1.266000  -2.508000      2.214000  
1 1 1 16 7  14 o 128.6000 1.191000  127.8000 1.793000  129.5000 1.567000  -1.666000      2.381000  
1 1 1 16 7  15 o 80.33000 0.7480000 80.27000 1.059000  80.39000 1.057000  -0.1160000     1.496000  
1 1 1 16 7  16 o 13.35000 1.277000  13.76000 1.740000  12.93000 1.868000  0.8321000      2.553000  
1 1 1 16 7  17 o 12.78000 1.216000  12.81000 1.723000  12.76000 1.717000  0.5064000E-01  2.432000  
1 1 1 16 7  18 o 38.25000 0.5497000 38.23000 0.7836000 38.27000 0.7711000 -0.4214000E-01 1.099000  
1 1 1 16 7  19 o 36.46000 0.5384000 36.80000 0.7663000 36.11000 0.7566000 0.6873000      1.077000  
1 1 1 16 7  20 o 37.17000 0.5372000 37.49000 0.7650000 36.84000 0.7544000 0.6474000      1.074000  
1 1 1 16 7  21 o 65.53000 0.6789000 65.41000 0.8927000 65.65000 1.023000  -0.2412000     1.358000  
1 1 1 16 7  22 o 26.33000 0.6359000 26.94000 0.7841000 25.73000 1.001000  1.210000       1.272000  
1 1 1 16 7  23 o 70.19000 0.6780000 69.72000 0.8200000 70.66000 1.080000  -0.9421000     1.356000  
1 1 1 16 7  24 o 23.49000 0.8152000 23.18000 0.7658000 23.79000 1.439000  -0.6056000     1.630000  
1 1 1 16 7  25 o 32.40000 0.5585000 32.52000 0.6645000 32.29000 0.8978000 0.2317000      1.117000  
1 1 1 16 7  26 o 12.93000 1.047000  12.61000 1.305000  13.25000 1.638000  -0.6359000     2.094000  
1 1 1 16 7  27 o 13.73000 1.006000  14.18000 1.167000  13.28000 1.638000  0.9029000      2.011000  
1 1 1 16 7  28 o 29.27000 0.6590000 29.09000 0.9387000 29.46000 0.9253000 -0.3699000     1.318000  
1 1 1 16 7  29 o 21.32000 0.7971000 21.38000 1.156000  21.27000 1.098000  0.1105000      1.594000  
1 1 1 16 7  30 o 5.462000 1.565000  5.660000 2.198000  5.264000 2.227000  0.3959000      3.129000  
1 1 1 16 7  31 o 43.03000 0.6147000 43.19000 0.9087000 42.87000 0.8280000 0.3205000      1.229000  
1 1 1 16 7  32 o 14.56000 1.059000  15.14000 1.586000  13.98000 1.404000  1.160000       2.118000  
1 1 1 16 7  33 o 15.30000 0.8771000 14.66000 1.326000  15.93000 1.148000  -1.276000      1.754000  
1 1 1 16 7  34 o 11.81000 1.127000  12.14000 1.581000  11.48000 1.607000  0.6530000      2.254000  
1 1 1 16 7  35 o 15.68000 0.8603000 15.88000 1.212000  15.47000 1.222000  0.4113000      1.721000  
1 1 1 16 7  36 o 4.358000 1.393000  4.665000 2.059000  4.051000 1.876000  0.6136000      2.785000  
1 1 1 16 7  37 o 30.32000 0.5820000 30.43000 0.8342000 30.20000 0.8117000 0.2291000      1.164000  
1 1 1 16 7  38 o 18.53000 0.7988000 18.41000 1.153000  18.65000 1.106000  -0.2405000     1.598000  
1 1 1 16 7  39 o 10.91000 1.537000  10.95000 1.906000  10.87000 2.413000  0.8926000E-01  3.075000  
1 1 1 16 7  40 o 21.67000 0.9469000 21.60000 1.405000  21.75000 1.270000  -0.1510000     1.894000  
1 1 1 16 7  41 o 28.89000 0.6270000 28.56000 0.8831000 29.23000 0.8903000 -0.6774000     1.254000  
1 1 1 16 7  42 o 23.54000 0.8208000 25.02000 1.014000  22.06000 1.291000  2.957000       1.642000  
1 1 1 16 7  43 o 5.841000 1.705000  5.512000 2.317000  6.170000 2.503000  -0.6579000     3.411000  
1 1 1 16 7  44 o 4.954000 1.609000  5.259000 2.390000  4.649000 2.157000  0.6106000      3.219000  
1 1 1 16 7  45 o 7.568000 1.926000  8.079000 3.001000  7.057000 2.415000  1.023000       3.852000  
1 1 1 16 7  46 o 7.507000 2.210000  7.824000 3.581000  7.190000 2.591000  0.6340000      4.420000  
1 1 1 16 7  47 o 28.98000 1.470000  25.72000 2.775000  32.23000 0.9734000 -6.509000      2.941000  
1 1 1 16 7  48 o 10.40000 2.277000  9.681000 3.960000  11.11000 2.248000  -1.430000      4.554000  
1 1 1 16 7  49 o 16.50000 2.183000  14.34000 4.141000  18.65000 1.383000  -4.303000      4.366000  
1 1 1 16 7  50 o 17.65000 2.141000  13.59000 4.106000  21.72000 1.217000  -8.130000      4.283000  
1 1 1 16 7  51 o 10.54000 2.217000  9.433000 3.847000  11.66000 2.205000  -2.222000      4.434000  
1 1 1 16 7  52 o 6.985000 2.096000  7.061000 3.264000  6.908000 2.632000  0.1533000      4.193000  
1 1 1 16 7  53 o 12.85000 2.170000  10.30000 3.859000  15.40000 1.987000  -5.101000      4.340000  
1 1 1 16 8  0  o 28.72000 0.9350000 28.72000 0.9350000 28.72000 0.9350000 0.000000       0.000000  
1 1 1 16 8  1  o 41.81000 0.8226000 42.16000 1.141000  41.47000 1.185000  0.6944000      1.645000  
1 1 1 16 8  2  o 128.9000 1.098000  128.9000 1.554000  129.0000 1.552000  -0.1256000E-01 2.196000  
1 1 1 16 8  3  o 54.00000 0.8697000 67.47000 1.308000  40.53000 1.146000  26.94000       1.739000  
1 1 1 16 8  4  o 99.25000 0.9389000 98.15000 1.410000  100.4000 1.240000  -2.205000      1.878000  
1 1 1 16 8  5  o 81.03000 0.8027000 81.18000 1.220000  80.88000 1.043000  0.3028000      1.605000  
1 1 1 16 8  6  o 102.8000 0.9692000 102.3000 1.463000  103.3000 1.271000  -1.061000      1.938000  
1 1 1 16 8  7  o 81.70000 1.057000  81.56000 1.499000  81.83000 1.491000  -0.2681000     2.114000  
1 1 1 16 8  8  o 50.32000 0.8265000 50.47000 1.173000  50.17000 1.164000  0.2972000      1.653000  
1 1 1 16 8  9  o 41.94000 0.6375000 40.82000 0.9762000 43.06000 0.8202000 -2.236000      1.275000  
1 1 1 16 8  10 o 81.83000 0.9107000 81.42000 1.480000  82.24000 1.062000  -0.8237000     1.821000  
1 1 1 16 8  11 o 139.1000 1.278000  139.2000 1.933000  139.1000 1.673000  0.9634000E-01  2.556000  
1 1 1 16 8  12 f 75.95000 1.036000  69.16000 1.403000  82.74000 1.524000  -13.58000      2.072000  
1 1 1 16 8  13 o 129.4000 1.108000  129.1000 1.564000  129.8000 1.569000  -0.6117000     2.215000  
1 1 1 16 8  14 o 8.414000 2.110000  10.01000 3.025000  6.815000 2.943000  3.197000       4.220000  
1 1 1 16 8  15 o 31.70000 0.6123000 31.75000 0.8649000 31.65000 0.8671000 0.1066000      1.225000  
1 1 1 16 8  16 o 34.76000 0.5701000 34.73000 0.8111000 34.78000 0.8013000 -0.5587000E-01 1.140000  
1 1 1 16 8  17 o 10.34000 1.417000  11.77000 1.728000  8.902000 2.246000  2.868000       2.834000  
1 1 1 16 8  18 o 48.65000 0.5461000 49.08000 0.7736000 48.23000 0.7710000 0.8507000      1.092000  
1 1 1 16 8  19 o 60.82000 0.6503000 60.51000 0.9849000 61.14000 0.8493000 -0.6387000     1.301000  
1 1 1 16 8  20 o 50.31000 0.6417000 49.97000 0.9116000 50.65000 0.9034000 -0.6810000     1.283000  
1 1 1 16 8  21 o 98.41000 0.8852000 99.16000 1.089000  97.65000 1.395000  1.511000       1.770000  
1 1 1 16 8  22 f 6.516000 1.757000  4.548000 2.028000  8.484000 2.871000  -3.935000      3.515000  
1 1 1 16 8  23 o 30.24000 0.5552000 29.63000 0.6698000 30.85000 0.8857000 -1.222000      1.110000  
1 1 1 16 8  24 o 22.94000 0.6402000 22.40000 0.7810000 23.49000 1.015000  -1.085000      1.280000  
1 1 1 16 8  25 o 28.54000 0.5725000 28.35000 0.6912000 28.74000 0.9128000 -0.3878000     1.145000  
1 1 1 16 8  26 o 34.57000 0.5447000 34.79000 0.6675000 34.35000 0.8610000 0.4360000      1.089000  
1 1 1 16 8  27 o 27.29000 0.6680000 26.86000 0.9677000 27.72000 0.9212000 -0.8565000     1.336000  
1 1 1 16 8  28 o 6.723000 1.646000  5.369000 2.291000  8.077000 2.363000  -2.708000      3.291000  
1 1 1 16 8  29 o 25.56000 0.6045000 24.78000 0.7736000 26.34000 0.9290000 -1.562000      1.209000  
1 1 1 16 8  30 o 53.58000 0.7320000 53.57000 0.9477000 53.59000 1.116000  -0.2140000E-01 1.464000  
1 1 1 16 8  31 o 22.18000 0.7702000 20.90000 1.224000  23.46000 0.9351000 -2.560000      1.540000  
1 1 1 16 8  32 o 34.79000 0.5375000 33.90000 0.7788000 35.69000 0.7411000 -1.792000      1.075000  
1 1 1 16 8  33 o 23.46000 0.6213000 22.74000 0.9103000 24.19000 0.8459000 -1.445000      1.243000  
1 1 1 16 8  34 o 33.16000 0.5423000 33.05000 0.7817000 33.26000 0.7519000 -0.2101000     1.085000  
1 1 1 16 8  35 o 42.20000 0.5364000 42.05000 0.7619000 42.34000 0.7554000 -0.2879000     1.073000  
1 1 1 16 8  36 o 32.73000 0.5612000 33.03000 0.7995000 32.42000 0.7878000 0.6074000      1.122000  
1 1 1 16 8  37 o 17.98000 0.8219000 19.13000 1.114000  16.82000 1.209000  2.312000       1.644000  
1 1 1 16 8  38 o 34.08000 0.5590000 33.82000 0.8006000 34.33000 0.7803000 -0.5019000     1.118000  
1 1 1 16 8  39 o 43.44000 0.5504000 43.30000 0.7847000 43.59000 0.7719000 -0.2834000     1.101000  
1 1 1 16 8  40 o 6.644000 1.766000  6.490000 2.363000  6.798000 2.626000  -0.3080000     3.533000  
1 1 1 16 8  41 o 11.24000 1.533000  10.92000 1.993000  11.57000 2.329000  -0.6534000     3.065000  
1 1 1 16 8  42 o 20.12000 0.9519000 20.28000 1.541000  19.97000 1.118000  0.3074000      1.904000  
1 1 1 16 8  43 o 10.54000 1.761000  9.167000 2.986000  11.90000 1.868000  -2.737000      3.522000  
1 1 1 16 8  44 o 22.16000 1.182000  22.60000 1.854000  21.72000 1.467000  0.8815000      2.365000  
1 1 1 16 8  45 o 13.35000 1.740000  12.14000 2.776000  14.56000 2.098000  -2.417000      3.480000  
1 1 1 16 8  46 o 24.47000 1.609000  23.13000 3.033000  25.81000 1.078000  -2.683000      3.219000  
1 1 1 16 8  47 o 19.13000 1.804000  19.37000 3.359000  18.90000 1.314000  0.4696000      3.607000  
1 1 1 16 8  48 o 7.675000 2.230000  8.300000 3.664000  7.051000 2.543000  1.250000       4.460000  
1 1 1 16 8  49 o 24.33000 1.449000  24.55000 2.679000  24.11000 1.104000  0.4402000      2.898000  
1 1 1 16 8  50 o 8.115000 2.120000  7.313000 3.383000  8.916000 2.554000  -1.603000      4.239000  
1 1 1 16 8  51 o 7.036000 2.106000  6.991000 3.301000  7.081000 2.615000  -0.8995000E-01 4.212000  
1 1 1 16 8  52 o 8.902000 2.442000  8.950000 3.759000  8.854000 3.120000  0.9569000E-01  4.885000  
1 1 1 16 8  53 o 10.18000 2.162000  6.898000 3.227000  13.46000 2.878000  -6.564000      4.324000  
1 1 1 16 8  54 o 16.97000 2.752000  ?        ?         16.97000 2.752000  ?              ?         
1 1 1 16 9  0  o 55.25000 0.8499000 55.25000 0.8499000 55.25000 0.8499000 0.000000       0.000000  
1 1 1 16 9  1  o 75.54000 0.7035000 75.85000 0.9979000 75.22000 0.9919000 0.6271000      1.407000  
1 1 1 16 9  2  o 79.12000 0.7293000 79.37000 1.036000  78.87000 1.026000  0.5089000      1.459000  
1 1 1 16 9  3  o 91.93000 0.8181000 92.11000 1.161000  91.75000 1.153000  0.3656000      1.636000  
1 1 1 16 9  4  o 47.79000 0.6815000 47.91000 0.9575000 47.67000 0.9700000 0.2362000      1.363000  
1 1 1 16 9  5  o 141.4000 1.297000  142.0000 1.705000  140.8000 1.954000  1.200000       2.593000  
1 1 1 16 9  6  o 52.56000 0.9371000 71.07000 1.364000  34.05000 1.286000  37.02000       1.874000  
1 1 1 16 9  7  o 132.8000 1.385000  131.8000 2.252000  133.8000 1.611000  -2.021000      2.769000  
1 1 1 16 9  8  o 90.75000 1.158000  91.63000 1.665000  89.87000 1.611000  1.761000       2.317000  
1 1 1 16 9  9  o 19.06000 1.999000  ?        ?         19.06000 1.999000  ?              ?         
1 1 1 16 9  10 o 29.33000 0.7738000 29.66000 1.155000  29.00000 1.031000  0.6544000      1.548000  
1 1 1 16 9  11 o 93.84000 0.9072000 93.56000 1.372000  94.12000 1.188000  -0.5620000     1.814000  
1 1 1 16 9  12 o 24.44000 1.203000  22.02000 1.865000  26.85000 1.522000  -4.834000      2.407000  
1 1 1 16 9  13 o 41.38000 0.5812000 42.00000 0.8176000 40.77000 0.8264000 1.233000       1.162000  
1 1 1 16 9  14 o 29.03000 0.6265000 28.91000 0.8832000 29.16000 0.8887000 -0.2471000     1.253000  
1 1 1 16 9  15 o 32.79000 0.5766000 33.55000 0.8050000 32.03000 0.8259000 1.520000       1.153000  
1 1 1 16 9  16 f 57.43000 0.5877000 57.63000 0.8333000 57.23000 0.8290000 0.3966000      1.175000  
1 1 1 16 9  17 o 70.60000 0.7130000 70.64000 1.080000  70.56000 0.9316000 0.8657000E-01  1.426000  
1 1 1 16 9  18 o 12.84000 1.424000  10.20000 2.542000  15.47000 1.283000  -5.275000      2.847000  
1 1 1 16 9  19 o 11.27000 1.526000  9.572000 2.033000  12.97000 2.277000  -3.403000      3.052000  
1 1 1 16 9  20 o 4.388000 1.393000  3.543000 1.661000  5.233000 2.237000  -1.689000      2.786000  
1 1 1 16 9  21 o 68.70000 0.6653000 69.56000 0.8202000 67.83000 1.048000  1.738000       1.331000  
1 1 1 16 9  22 o 25.56000 0.6152000 25.96000 0.7198000 25.16000 0.9978000 0.8017000      1.230000  
1 1 1 16 9  23 f 27.04000 0.5783000 26.26000 0.7027000 27.83000 0.9187000 -1.577000      1.157000  
1 1 1 16 9  24 o 26.08000 0.5938000 26.01000 0.7154000 26.15000 0.9480000 -0.1426000     1.188000  
1 1 1 16 9  25 o 6.971000 1.515000  8.159000 1.969000  5.782000 2.303000  2.378000       3.030000  
1 1 1 16 9  26 o 25.19000 0.6920000 24.35000 1.024000  26.03000 0.9309000 -1.677000      1.384000  
1 1 1 16 9  27 o 30.09000 0.6411000 29.48000 0.9357000 30.69000 0.8766000 -1.210000      1.282000  
1 1 1 16 9  28 o 56.53000 0.5973000 55.70000 0.7276000 57.35000 0.9475000 -1.654000      1.195000  
1 1 1 16 9  29 o 20.08000 0.8499000 20.54000 1.045000  19.62000 1.341000  0.9186000      1.700000  
1 1 1 16 9  30 o 30.02000 0.6714000 31.32000 0.8213000 28.73000 1.062000  2.592000       1.343000  
1 1 1 16 9  31 o 67.21000 0.6399000 66.48000 0.9033000 67.94000 0.9066000 -1.451000      1.280000  
1 1 1 16 9  32 o 23.12000 0.6300000 21.97000 0.9448000 24.27000 0.8335000 -2.305000      1.260000  
1 1 1 16 9  33 o 44.53000 0.5348000 44.03000 0.7660000 45.03000 0.7465000 -1.007000      1.070000  
1 1 1 16 9  34 f 33.40000 0.5381000 32.87000 0.7788000 33.93000 0.7427000 -1.066000      1.076000  
1 1 1 16 9  35 o 37.52000 0.5368000 37.34000 0.7690000 37.71000 0.7493000 -0.3743000     1.074000  
1 1 1 16 9  36 o 41.08000 0.5466000 40.95000 0.7819000 41.22000 0.7641000 -0.2682000     1.093000  
1 1 1 16 9  37 o 4.838000 1.482000  4.819000 2.108000  4.857000 2.085000  -0.3841000E-01 2.965000  
1 1 1 16 9  38 o 16.50000 0.8696000 16.58000 1.257000  16.43000 1.201000  0.1508000      1.739000  
1 1 1 16 9  39 o 47.55000 0.5623000 47.33000 0.8018000 47.77000 0.7885000 -0.4466000     1.125000  
1 1 1 16 9  40 o 10.11000 1.652000  10.63000 2.027000  9.597000 2.609000  1.029000       3.304000  
1 1 1 16 9  41 o 16.42000 1.071000  16.08000 1.358000  16.76000 1.655000  -0.6721000     2.141000  
1 1 1 16 9  42 o 17.82000 1.031000  16.67000 1.716000  18.98000 1.144000  -2.303000      2.062000  
1 1 1 16 9  43 o 18.52000 1.087000  19.85000 1.727000  17.20000 1.322000  2.649000       2.175000  
1 1 1 16 9  44 o 21.35000 1.094000  ?        ?         21.35000 1.094000  ?              ?         
1 1 1 16 9  45 o 23.70000 1.452000  ?        ?         23.70000 1.452000  ?              ?         
1 1 1 16 9  46 o 6.445000 2.097000  7.087000 3.337000  5.803000 2.540000  1.284000       4.194000  
1 1 1 16 9  47 o 30.12000 1.320000  27.45000 2.471000  32.78000 0.9283000 -5.328000      2.639000  
1 1 1 16 9  48 o 11.60000 2.206000  10.83000 3.951000  12.38000 1.965000  -1.555000      4.412000  
1 1 1 16 9  49 o 18.35000 2.027000  16.20000 3.846000  20.51000 1.282000  -4.312000      4.054000  
1 1 1 16 9  50 o 12.10000 2.341000  11.88000 4.174000  12.32000 2.120000  -0.4439000     4.682000  
1 1 1 16 9  51 o 9.728000 2.563000  11.28000 4.132000  8.174000 3.035000  3.107000       5.127000  
1 1 1 16 9  52 o 8.988000 3.164000  ?        ?         8.988000 3.164000  ?              ?         
1 1 1 16 9  53 o 15.98000 2.847000  ?        ?         15.98000 2.847000  ?              ?         
1 1 1 16 9  54 o 10.54000 3.563000  ?        ?         10.54000 3.563000  ?              ?         
1 1 1 16 10 0  o 114.0000 1.391000  114.0000 1.391000  114.0000 1.391000  0.000000       0.000000  
1 1 1 16 10 1  o 54.35000 0.8541000 54.81000 1.224000  53.89000 1.192000  0.9240000      1.708000  
1 1 1 16 10 2  o 61.29000 0.6862000 61.07000 0.8908000 61.51000 1.044000  -0.4361000     1.372000  
1 1 1 16 10 3  o 50.98000 0.5963000 51.41000 0.8479000 50.55000 0.8386000 0.8633000      1.193000  
1 1 1 16 10 4  o 59.82000 0.6822000 58.79000 1.030000  60.85000 0.8952000 -2.056000      1.364000  
1 1 1 16 10 5  o 96.53000 0.9243000 96.70000 1.399000  96.37000 1.208000  0.3269000      1.849000  
1 1 1 16 10 6  o 5.035000 2.445000  5.035000 2.445000  ?        ?         ?              ?         
1 1 1 16 10 7  o 20.21000 1.059000  23.11000 1.398000  17.31000 1.591000  5.794000       2.117000  
1 1 1 16 10 8  o 62.55000 0.7482000 62.14000 1.060000  62.97000 1.056000  -0.8304000     1.496000  
1 1 1 16 10 9  o 45.63000 0.8490000 43.98000 1.192000  47.28000 1.209000  -3.302000      1.698000  
1 1 1 16 10 10 o 56.00000 0.6700000 55.52000 1.017000  56.48000 0.8718000 -0.9537000     1.340000  
1 1 1 16 10 11 o 34.70000 0.7236000 37.82000 0.9737000 31.57000 1.071000  6.252000       1.447000  
1 1 1 16 10 12 o 74.95000 0.7567000 74.03000 1.138000  75.87000 0.9972000 -1.846000      1.513000  
1 1 1 16 10 13 o 15.63000 1.284000  15.25000 1.914000  16.02000 1.712000  -0.7750000     2.568000  
1 1 1 16 10 14 o 46.30000 0.5573000 46.03000 0.7901000 46.56000 0.7862000 -0.5275000     1.115000  
1 1 1 16 10 15 o 84.54000 0.8181000 84.20000 1.235000  84.88000 1.073000  -0.6790000     1.636000  
1 1 1 16 10 16 o 19.39000 0.9621000 19.03000 1.417000  19.75000 1.302000  -0.7161000     1.924000  
1 1 1 16 10 17 o 51.44000 0.6047000 50.96000 0.7852000 51.93000 0.9198000 -0.9712000     1.209000  
1 1 1 16 10 18 o 35.94000 0.5740000 35.58000 0.7601000 36.30000 0.8603000 -0.7150000     1.148000  
1 1 1 16 10 19 o 13.58000 0.9802000 13.33000 1.155000  13.83000 1.584000  -0.4971000     1.960000  
1 1 1 16 10 20 o 34.33000 0.5391000 34.94000 0.6506000 33.72000 0.8597000 1.224000       1.078000  
1 1 1 16 10 21 o 64.42000 0.6380000 63.74000 0.7701000 65.10000 1.017000  -1.366000      1.276000  
1 1 1 16 10 22 o 7.131000 1.568000  7.565000 1.991000  6.698000 2.422000  0.8669000      3.135000  
1 1 1 16 10 23 o 47.22000 0.5502000 47.17000 0.6717000 47.26000 0.8716000 -0.9029000E-01 1.100000  
1 1 1 16 10 24 o 41.83000 0.5392000 42.05000 0.6644000 41.61000 0.8494000 0.4406000      1.078000  
1 1 1 16 10 25 o 44.74000 0.6180000 45.26000 0.8901000 44.22000 0.8574000 1.035000       1.236000  
1 1 1 16 10 26 o 21.19000 0.7737000 21.09000 1.144000  21.29000 1.042000  -0.2064000     1.547000  
1 1 1 16 10 27 o 12.18000 1.068000  10.94000 1.496000  13.43000 1.524000  -2.494000      2.136000  
1 1 1 16 10 28 o 23.97000 0.7465000 23.55000 0.9592000 24.39000 1.144000  -0.8481000     1.493000  
1 1 1 16 10 29 o 35.81000 0.6461000 35.91000 0.7856000 35.71000 1.026000  0.1990000      1.292000  
1 1 1 16 10 30 o 32.73000 0.5602000 32.37000 0.6999000 33.09000 0.8749000 -0.7239000     1.120000  
1 1 1 16 10 31 o 32.21000 0.5397000 31.58000 0.7820000 32.84000 0.7439000 -1.263000      1.079000  
1 1 1 16 10 32 o 28.00000 0.5616000 27.13000 0.8262000 28.86000 0.7608000 -1.727000      1.123000  
1 1 1 16 10 33 o 20.97000 0.6570000 20.31000 0.9780000 21.64000 0.8777000 -1.323000      1.314000  
1 1 1 16 10 34 o 6.509000 1.578000  7.261000 2.303000  5.758000 2.159000  1.503000       3.156000  
1 1 1 16 10 35 o 7.191000 1.601000  7.802000 2.310000  6.581000 2.217000  1.221000       3.201000  
1 1 1 16 10 36 o 5.948000 1.604000  5.914000 2.304000  5.983000 2.231000  -0.6832000E-01 3.207000  
1 1 1 16 10 37 o 9.955000 1.400000  9.808000 2.053000  10.10000 1.903000  -0.2948000     2.799000  
1 1 1 16 10 38 o 15.30000 0.9272000 15.18000 1.381000  15.43000 1.237000  -0.2568000     1.854000  
1 1 1 16 10 39 f 30.18000 0.5848000 30.32000 0.8431000 30.04000 0.8107000 0.2769000      1.170000  
1 1 1 16 10 40 o 25.85000 0.6396000 25.88000 0.9251000 25.82000 0.8834000 0.5891000E-01  1.279000  
1 1 1 16 10 41 o 6.811000 1.863000  7.702000 2.748000  5.921000 2.516000  1.781000       3.726000  
1 1 1 16 10 42 o 15.83000 1.348000  15.11000 2.137000  16.55000 1.645000  -1.444000      2.697000  
1 1 1 16 10 43 o 7.695000 1.902000  7.741000 2.941000  7.649000 2.413000  0.9200000E-01  3.804000  
1 1 1 16 10 44 o 23.58000 1.233000  ?        ?         23.58000 1.233000  ?              ?         
1 1 1 16 10 45 o 31.55000 0.9893000 ?        ?         31.55000 0.9893000 ?              ?         
1 1 1 16 10 46 o 7.001000 2.139000  6.937000 3.268000  7.065000 2.761000  -0.1279000     4.278000  
1 1 1 16 10 47 o 25.89000 1.486000  24.48000 2.680000  27.30000 1.282000  -2.817000      2.971000  
1 1 1 16 10 48 o 8.729000 2.378000  9.880000 4.009000  7.578000 2.560000  2.302000       4.756000  
1 1 1 16 10 49 o 7.355000 2.326000  8.364000 3.775000  6.347000 2.718000  2.017000       4.651000  
1 1 1 16 10 50 o 8.472000 2.346000  7.691000 3.610000  9.253000 2.998000  -1.561000      4.692000  
1 1 1 16 10 51 o 17.87000 2.187000  ?        ?         17.87000 2.187000  ?              ?         
1 1 1 16 10 52 o 8.186000 3.220000  ?        ?         8.186000 3.220000  ?              ?         
1 1 1 16 10 53 o 10.18000 3.563000  ?        ?         10.18000 3.563000  ?              ?         
1 1 1 16 11 0  f 88.83000 1.321000  88.83000 1.321000  88.83000 1.321000  0.000000       0.000000  
1 1 1 16 11 1  o 75.48000 0.7870000 76.34000 1.206000  74.62000 1.011000  1.714000       1.574000  
1 1 1 16 11 2  o 101.5000 0.9670000 102.2000 1.470000  100.9000 1.257000  1.299000       1.934000  
1 1 1 16 11 3  o 79.02000 0.8598000 80.53000 1.226000  77.52000 1.206000  3.005000       1.720000  
1 1 1 16 11 4  o 97.87000 0.8690000 98.84000 1.241000  96.91000 1.217000  1.932000       1.738000  
1 1 1 16 11 5  o 73.65000 0.9222000 71.92000 1.144000  75.37000 1.447000  -3.449000      1.844000  
1 1 1 16 11 6  o 68.91000 0.6825000 68.69000 0.9671000 69.13000 0.9633000 -0.4336000     1.365000  
1 1 1 16 11 7  o 64.74000 0.6563000 65.53000 0.9360000 63.95000 0.9203000 1.580000       1.313000  
1 1 1 16 11 8  o 63.57000 0.6426000 62.95000 0.9062000 64.18000 0.9114000 -1.226000      1.285000  
1 1 1 16 11 9  o 41.65000 0.5860000 43.65000 0.8261000 39.65000 0.8314000 4.004000       1.172000  
1 1 1 16 11 10 o 66.22000 0.7010000 66.57000 1.064000  65.88000 0.9126000 0.6917000      1.402000  
1 1 1 16 11 11 o 16.53000 1.497000  24.51000 1.338000  8.553000 2.679000  15.96000       2.995000  
1 1 1 16 11 12 o 33.18000 0.6321000 32.61000 0.9599000 33.75000 0.8226000 -1.140000      1.264000  
1 1 1 16 11 13 o 105.3000 0.9869000 104.4000 1.483000  106.3000 1.303000  -1.884000      1.974000  
1 1 1 16 11 14 o 60.36000 0.7094000 59.90000 1.011000  60.82000 0.9958000 -0.9253000     1.419000  
1 1 1 16 11 15 o 53.80000 0.6206000 52.82000 0.8079000 54.79000 0.9423000 -1.970000      1.241000  
1 1 1 16 11 16 o 15.96000 0.9048000 15.67000 1.303000  16.26000 1.255000  -0.5885000     1.810000  
1 1 1 16 11 17 o 32.26000 0.5804000 31.69000 0.7722000 32.83000 0.8668000 -1.137000      1.161000  
1 1 1 16 11 18 o 3.917000 1.295000  3.556000 1.667000  4.279000 1.982000  -0.7227000     2.590000  
1 1 1 16 11 19 o 62.22000 0.6237000 62.20000 0.7613000 62.24000 0.9882000 -0.3557000E-01 1.247000  
1 1 1 16 11 20 o 33.62000 0.5410000 33.09000 0.6549000 34.15000 0.8612000 -1.057000      1.082000  
1 1 1 16 11 21 o 9.338000 1.392000  10.22000 1.544000  8.459000 2.316000  1.759000       2.784000  
1 1 1 16 11 22 o 33.92000 0.5359000 33.55000 0.6601000 34.30000 0.8444000 -0.7459000     1.072000  
1 1 1 16 11 23 o 48.65000 0.5561000 48.71000 0.6870000 48.58000 0.8747000 0.1341000      1.112000  
1 1 1 16 11 24 o 17.66000 0.9077000 16.50000 1.390000  18.81000 1.168000  -2.319000      1.815000  
1 1 1 16 11 25 f 19.82000 0.8147000 20.18000 1.176000  19.46000 1.127000  0.7192000      1.629000  
1 1 1 16 11 26 o 38.22000 0.5401000 37.41000 0.6635000 39.02000 0.8523000 -1.612000      1.080000  
1 1 1 16 11 27 o 32.48000 0.6614000 31.93000 0.8206000 33.03000 1.037000  -1.102000      1.323000  
1 1 1 16 11 28 o 38.83000 0.6449000 38.43000 0.7901000 39.24000 1.019000  -0.8180000     1.290000  
1 1 1 16 11 29 o 27.32000 0.5913000 27.01000 0.7428000 27.63000 0.9203000 -0.6170000     1.183000  
1 1 1 16 11 30 o 29.64000 0.5769000 29.64000 0.7183000 29.64000 0.9030000 -0.4049000E-02 1.154000  
1 1 1 16 11 31 o 34.84000 0.5722000 33.93000 0.7503000 35.76000 0.8641000 -1.829000      1.144000  
1 1 1 16 11 32 o 18.34000 0.7304000 17.26000 1.106000  19.42000 0.9546000 -2.160000      1.461000  
1 1 1 16 11 33 o 22.06000 0.6404000 21.42000 0.9627000 22.69000 0.8448000 -1.269000      1.281000  
1 1 1 16 11 34 o 11.77000 1.143000  12.39000 1.653000  11.14000 1.578000  1.247000       2.285000  
1 1 1 16 11 35 o 36.35000 0.5390000 35.76000 0.7812000 36.94000 0.7428000 -1.180000      1.078000  
1 1 1 16 11 36 o 18.82000 0.7594000 18.74000 1.120000  18.89000 1.026000  -0.1450000     1.519000  
1 1 1 16 11 37 o 6.896000 1.620000  7.364000 2.333000  6.427000 2.248000  0.9368000      3.240000  
1 1 1 16 11 38 o 10.83000 1.340000  9.361000 2.188000  12.30000 1.546000  -2.936000      2.679000  
1 1 1 16 11 39 o 11.71000 1.214000  12.46000 1.682000  10.96000 1.750000  1.506000       2.427000  
1 1 1 16 11 40 o 10.70000 1.393000  8.460000 2.330000  12.93000 1.527000  -4.473000      2.786000  
1 1 1 16 11 41 o 26.96000 0.7984000 27.02000 1.340000  26.91000 0.8691000 0.1041000      1.597000  
1 1 1 16 11 42 o 25.26000 0.9203000 25.67000 1.399000  24.84000 1.197000  0.8294000      1.841000  
1 1 1 16 11 43 o 10.84000 2.474000  9.614000 4.021000  12.06000 2.882000  -2.447000      4.948000  
1 1 1 16 11 44 o 38.68000 1.303000  34.17000 2.393000  43.20000 1.033000  -9.031000      2.607000  
1 1 1 16 11 45 o 25.21000 1.169000  ?        ?         25.21000 1.169000  ?              ?         
1 1 1 16 11 46 o 7.809000 2.559000  ?        ?         7.809000 2.559000  ?              ?         
1 1 1 16 11 47 o 6.838000 2.181000  7.694000 3.524000  5.982000 2.572000  1.712000       4.362000  
1 1 1 16 11 48 f 15.39000 2.324000  17.27000 3.918000  13.50000 2.502000  3.769000       4.648000  
1 1 1 16 11 49 o 20.69000 1.776000  ?        ?         20.69000 1.776000  ?              ?         
1 1 1 16 11 50 o 11.79000 3.067000  ?        ?         11.79000 3.067000  ?              ?         
1 1 1 16 11 51 o 9.151000 3.229000  ?        ?         9.151000 3.229000  ?              ?         
1 1 1 16 11 52 o 6.704000 2.969000  ?        ?         6.704000 2.969000  ?              ?         
1 1 1 16 11 53 o 12.36000 3.539000  ?        ?         12.36000 3.539000  ?              ?         
1 1 1 16 12 0  o 56.44000 1.007000  56.44000 1.007000  56.44000 1.007000  0.000000       0.000000  
1 1 1 16 12 1  o 70.24000 0.7347000 70.67000 0.9703000 69.81000 1.103000  0.8566000      1.469000  
1 1 1 16 12 2  o 49.56000 0.8484000 50.66000 1.189000  48.46000 1.210000  2.198000       1.697000  
1 1 1 16 12 3  o 138.2000 1.275000  139.2000 1.941000  137.1000 1.653000  2.126000       2.550000  
1 1 1 16 12 4  o 58.35000 0.8769000 59.47000 1.266000  57.23000 1.213000  2.248000       1.754000  
1 1 1 16 12 5  o 66.03000 0.6502000 65.70000 0.9179000 66.36000 0.9212000 -0.6539000     1.300000  
1 1 1 16 12 6  o 49.34000 0.8277000 45.44000 1.153000  53.23000 1.188000  -7.783000      1.655000  
1 1 1 16 12 7  o 43.15000 0.6170000 41.75000 0.9291000 44.55000 0.8122000 -2.798000      1.234000  
1 1 1 16 12 8  o 116.9000 1.006000  116.1000 1.412000  117.8000 1.433000  -1.682000      2.012000  
1 1 1 16 12 9  o 31.89000 0.8755000 32.19000 1.267000  31.60000 1.208000  0.5914000      1.751000  
1 1 1 16 12 10 o 23.34000 0.8195000 24.74000 1.096000  21.93000 1.219000  2.811000       1.639000  
1 1 1 16 12 11 o 47.23000 0.5535000 47.22000 0.7889000 47.24000 0.7765000 -0.2079000E-01 1.107000  
1 1 1 16 12 12 f 69.90000 0.7140000 69.47000 0.9329000 70.33000 1.081000  -0.8570000     1.428000  
1 1 1 16 12 13 o 44.41000 0.5473000 44.69000 0.7824000 44.12000 0.7657000 0.5646000      1.095000  
1 1 1 16 12 14 o 27.19000 0.6184000 27.70000 0.8713000 26.68000 0.8777000 1.020000       1.237000  
1 1 1 16 12 15 o 95.39000 0.8367000 95.10000 1.183000  95.69000 1.184000  -0.5896000     1.673000  
1 1 1 16 12 16 o 23.99000 0.8973000 23.73000 1.224000  24.24000 1.313000  -0.5142000     1.795000  
1 1 1 16 12 17 o 73.34000 0.6971000 72.81000 0.8472000 73.87000 1.107000  -1.056000      1.394000  
1 1 1 16 12 18 o 36.41000 0.5391000 37.20000 0.6614000 35.62000 0.8514000 1.583000       1.078000  
1 1 1 16 12 19 f 22.66000 0.6444000 22.95000 0.7800000 22.36000 1.026000  0.5904000      1.289000  
1 1 1 16 12 20 o 18.73000 0.7282000 19.04000 0.8802000 18.43000 1.160000  0.6149000      1.456000  
1 1 1 16 12 21 o 59.47000 0.6062000 59.27000 0.7452000 59.68000 0.9562000 -0.4131000     1.212000  
1 1 1 16 12 22 o 14.83000 0.8944000 14.52000 1.165000  15.13000 1.357000  -0.6180000     1.789000  
1 1 1 16 12 23 o 54.79000 0.6553000 53.77000 0.9282000 55.81000 0.9252000 -2.038000      1.311000  
1 1 1 16 12 24 o 52.12000 0.6475000 51.84000 0.9235000 52.40000 0.9078000 -0.5662000     1.295000  
1 1 1 16 12 25 o 58.27000 0.6049000 57.94000 0.7405000 58.59000 0.9566000 -0.6449000     1.210000  
1 1 1 16 12 26 o 17.99000 0.9322000 16.96000 1.264000  19.03000 1.370000  -2.062000      1.864000  
1 1 1 16 12 27 o 7.173000 1.708000  5.813000 2.284000  8.533000 2.539000  -2.720000      3.415000  
1 1 1 16 12 28 o 31.24000 0.5680000 31.25000 0.7051000 31.23000 0.8906000 0.1506000E-01  1.136000  
1 1 1 16 12 29 o 49.18000 0.5685000 49.00000 0.7032000 49.37000 0.8934000 -0.3621000     1.137000  
1 1 1 16 12 30 o 30.49000 0.5730000 30.64000 0.7203000 30.35000 0.8914000 0.2847000      1.146000  
1 1 1 16 12 31 o 7.172000 1.520000  8.978000 2.074000  5.365000 2.224000  3.613000       3.040000  
1 1 1 16 12 32 o 23.44000 0.6205000 23.37000 0.9145000 23.51000 0.8388000 -0.1401000     1.241000  
1 1 1 16 12 33 o 24.09000 0.6181000 23.32000 0.9386000 24.87000 0.8044000 -1.550000      1.236000  
1 1 1 16 12 34 f 36.30000 0.5432000 36.34000 0.7916000 36.26000 0.7440000 0.7962000E-01  1.086000  
1 1 1 16 12 35 o 28.66000 0.5851000 28.62000 0.8617000 28.69000 0.7918000 -0.6959000E-01 1.170000  
1 1 1 16 12 36 o 21.36000 0.6900000 20.75000 1.044000  21.97000 0.9030000 -1.223000      1.380000  
1 1 1 16 12 37 o 12.31000 1.130000  12.37000 1.660000  12.24000 1.534000  0.1312000      2.261000  
1 1 1 16 12 38 o 33.09000 0.5658000 32.90000 0.8245000 33.27000 0.7751000 -0.3618000     1.132000  
1 1 1 16 12 39 o 5.336000 1.533000  4.588000 2.066000  6.084000 2.265000  -1.496000      3.066000  
1 1 1 16 12 40 o 11.70000 1.594000  11.63000 2.695000  11.76000 1.701000  -0.1390000     3.187000  
1 1 1 16 12 41 o 16.72000 1.136000  16.57000 1.945000  16.87000 1.172000  -0.3036000     2.271000  
1 1 1 16 12 42 o 13.41000 2.343000  13.85000 4.340000  12.96000 1.767000  0.8972000      4.686000  
1 1 1 16 12 43 o 20.57000 2.144000  18.24000 3.965000  22.91000 1.631000  -4.669000      4.288000  
1 1 1 16 12 44 o 7.046000 2.283000  7.749000 3.602000  6.343000 2.805000  1.406000       4.565000  
1 1 1 16 12 45 o 18.08000 2.082000  17.15000 3.906000  19.00000 1.440000  -1.848000      4.163000  
1 1 1 16 12 46 o 31.09000 1.394000  ?        ?         31.09000 1.394000  ?              ?         
1 1 1 16 12 47 f 13.28000 2.633000  ?        ?         13.28000 2.633000  ?              ?         
1 1 1 16 12 48 o 7.340000 3.010000  ?        ?         7.340000 3.010000  ?              ?         
1 1 1 16 12 49 o 22.40000 1.762000  ?        ?         22.40000 1.762000  ?              ?         
1 1 1 16 12 50 o 7.298000 3.084000  ?        ?         7.298000 3.084000  ?              ?         
1 1 1 16 12 51 o 8.891000 3.316000  ?        ?         8.891000 3.316000  ?              ?         
1 1 1 16 12 52 o 20.55000 2.356000  ?        ?         20.55000 2.356000  ?              ?         
1 1 1 16 13 0  o 124.6000 1.511000  124.6000 1.511000  124.6000 1.511000  0.000000       0.000000  
1 1 1 16 13 1  o 81.98000 0.8712000 81.88000 1.224000  82.07000 1.240000  -0.1887000     1.742000  
1 1 1 16 13 2  o 143.4000 1.219000  143.4000 1.723000  143.4000 1.724000  0.2458000E-01  2.437000  
1 1 1 16 13 3  o 75.07000 1.414000  ?        ?         75.07000 1.414000  ?              ?         
1 1 1 16 13 4  o 68.52000 0.8621000 68.33000 1.337000  68.72000 1.089000  -0.3856000     1.724000  
1 1 1 16 13 5  o 104.5000 0.9091000 105.0000 1.290000  104.1000 1.282000  0.8126000      1.818000  
1 1 1 16 13 6  f 69.28000 0.9311000 69.26000 1.328000  69.30000 1.305000  -0.3754000E-01 1.862000  
1 1 1 16 13 7  o 26.74000 0.9383000 32.65000 1.117000  20.82000 1.508000  11.83000       1.877000  
1 1 1 16 13 8  o 53.42000 0.5787000 53.48000 0.8289000 53.36000 0.8079000 0.1177000      1.157000  
1 1 1 16 13 9  o 37.18000 0.7263000 38.15000 1.125000  36.21000 0.9190000 1.946000       1.453000  
1 1 1 16 13 10 o 113.0000 1.051000  112.3000 1.369000  113.6000 1.595000  -1.316000      2.102000  
1 1 1 16 13 11 o 5.576000 1.775000  6.045000 2.654000  5.107000 2.357000  0.9372000      3.549000  
1 1 1 16 13 12 o 60.00000 0.5997000 59.86000 0.8554000 60.15000 0.8407000 -0.2936000     1.199000  
1 1 1 16 13 13 o 16.29000 1.071000  15.47000 1.770000  17.11000 1.205000  -1.646000      2.141000  
1 1 1 16 13 14 o 55.09000 0.6184000 55.02000 0.8190000 55.16000 0.9266000 -0.1468000     1.237000  
1 1 1 16 13 15 o 37.38000 0.5484000 37.59000 0.6699000 37.17000 0.8685000 0.4196000      1.097000  
1 1 1 16 13 16 o 87.65000 0.8029000 87.03000 0.9757000 88.28000 1.275000  -1.252000      1.606000  
1 1 1 16 13 17 o 24.41000 0.7928000 24.21000 0.9218000 24.61000 1.290000  -0.4064000     1.586000  
1 1 1 16 13 18 o 51.02000 0.5647000 51.17000 0.6946000 50.88000 0.8906000 0.2941000      1.129000  
1 1 1 16 13 19 o 69.14000 0.6674000 69.76000 0.8281000 68.52000 1.047000  1.240000       1.335000  
1 1 1 16 13 20 o 46.46000 0.5476000 47.04000 0.6839000 45.88000 0.8553000 1.156000       1.095000  
1 1 1 16 13 21 o 49.69000 0.5597000 49.69000 0.6951000 49.68000 0.8775000 0.1006000E-01  1.119000  
1 1 1 16 13 22 o 30.89000 0.6327000 31.04000 0.9185000 30.74000 0.8703000 0.2970000      1.265000  
1 1 1 16 13 23 o 34.90000 0.6270000 34.67000 0.9075000 35.13000 0.8654000 -0.4601000     1.254000  
1 1 1 16 13 24 o 54.43000 0.5868000 54.39000 0.7254000 54.46000 0.9226000 -0.7483000E-01 1.174000  
1 1 1 16 13 25 o 16.05000 1.049000  16.24000 1.297000  15.87000 1.650000  0.3641000      2.099000  
1 1 1 16 13 26 o 51.50000 0.6808000 51.69000 0.8173000 51.31000 1.089000  0.3816000      1.362000  
1 1 1 16 13 27 o 20.22000 0.7210000 20.05000 0.9183000 20.40000 1.112000  -0.3502000     1.442000  
1 1 1 16 13 28 o 33.40000 0.5529000 33.26000 0.6964000 33.55000 0.8590000 -0.2988000     1.106000  
1 1 1 16 13 29 o 7.785000 1.546000  8.610000 1.987000  6.960000 2.369000  1.650000       3.092000  
1 1 1 16 13 30 o 9.802000 1.386000  9.303000 1.915000  10.30000 2.003000  -0.9987000     2.772000  
1 1 1 16 13 31 o 14.04000 1.019000  13.60000 1.463000  14.48000 1.418000  -0.8831000     2.038000  
1 1 1 16 13 32 o 15.62000 0.8914000 14.75000 1.383000  16.49000 1.126000  -1.739000      1.783000  
1 1 1 16 13 33 o 12.27000 1.129000  12.89000 1.603000  11.65000 1.590000  1.242000       2.258000  
1 1 1 16 13 34 o 11.38000 1.209000  11.09000 1.863000  11.66000 1.542000  -0.5741000     2.419000  
1 1 1 16 13 35 o 33.08000 0.5502000 32.89000 0.8019000 33.28000 0.7535000 -0.3850000     1.100000  
1 1 1 16 13 36 o 11.72000 1.189000  12.97000 1.608000  10.48000 1.752000  2.495000       2.378000  
1 1 1 16 13 37 o 11.31000 1.244000  11.37000 1.870000  11.25000 1.642000  0.1209000      2.488000  
1 1 1 16 13 38 o 21.47000 0.7162000 20.68000 1.074000  22.27000 0.9473000 -1.595000      1.432000  
1 1 1 16 13 39 o 16.82000 1.145000  16.27000 1.981000  17.36000 1.149000  -1.089000      2.290000  
1 1 1 16 13 40 o 6.037000 1.767000  6.855000 2.796000  5.220000 2.163000  1.636000       3.535000  
1 1 1 16 13 41 o 14.87000 2.144000  16.00000 3.967000  13.75000 1.626000  2.246000       4.287000  
1 1 1 16 13 42 o 6.218000 2.041000  7.208000 3.393000  5.227000 2.271000  1.981000       4.083000  
1 1 1 16 13 43 o 9.970000 2.658000  10.39000 4.208000  9.546000 3.248000  0.8466000      5.315000  
1 1 1 16 13 44 o 11.89000 4.300000  11.89000 4.300000  ?        ?         ?              ?         
1 1 1 16 13 45 o 11.63000 2.395000  9.854000 4.058000  13.42000 2.544000  -3.563000      4.789000  
1 1 1 16 13 46 o 13.79000 2.658000  ?        ?         13.79000 2.658000  ?              ?         
1 1 1 16 13 47 o 17.92000 2.208000  ?        ?         17.92000 2.208000  ?              ?         
1 1 1 16 13 48 o 10.62000 3.242000  ?        ?         10.62000 3.242000  ?              ?         
1 1 1 16 13 49 o 14.15000 2.816000  ?        ?         14.15000 2.816000  ?              ?         
1 1 1 16 13 50 o 12.72000 3.155000  ?        ?         12.72000 3.155000  ?              ?         
1 1 1 16 14 0  o 105.4000 1.294000  105.4000 1.294000  105.4000 1.294000  0.000000       0.000000  
1 1 1 16 14 1  o 106.8000 1.074000  103.5000 1.473000  110.2000 1.562000  -6.653000      2.147000  
1 1 1 16 14 2  o 60.50000 0.8708000 63.89000 1.280000  57.11000 1.181000  6.774000       1.742000  
1 1 1 16 14 3  o 86.93000 0.7773000 87.32000 1.104000  86.55000 1.095000  0.7717000      1.555000  
1 1 1 16 14 4  o 24.52000 1.294000  ?        ?         24.52000 1.294000  ?              ?         
1 1 1 16 14 5  o 59.84000 0.6487000 59.60000 0.9754000 60.08000 0.8554000 -0.4750000     1.297000  
1 1 1 16 14 6  o 50.78000 0.7443000 48.74000 0.9457000 52.81000 1.150000  -4.069000      1.489000  
1 1 1 16 14 7  o 37.87000 0.5969000 39.32000 0.7829000 36.42000 0.9012000 2.903000       1.194000  
1 1 1 16 14 8  o 48.73000 0.5558000 48.67000 0.7917000 48.79000 0.7803000 -0.1187000     1.112000  
1 1 1 16 14 9  o 32.95000 0.6326000 32.57000 0.9968000 33.33000 0.7792000 -0.7630000     1.265000  
1 1 1 16 14 10 o 28.93000 0.5863000 28.81000 0.8532000 29.06000 0.8043000 -0.2541000     1.173000  
1 1 1 16 14 11 o 13.34000 1.096000  14.36000 1.449000  12.32000 1.645000  2.041000       2.192000  
1 1 1 16 14 12 o 53.71000 0.5693000 53.65000 0.8135000 53.76000 0.7967000 -0.1006000     1.139000  
1 1 1 16 14 13 o 57.49000 0.6335000 58.01000 0.8477000 56.98000 0.9416000 1.028000       1.267000  
1 1 1 16 14 14 o 61.31000 0.6214000 61.13000 0.7640000 61.50000 0.9803000 -0.3786000     1.243000  
1 1 1 16 14 15 o 40.92000 0.5432000 40.54000 0.6745000 41.30000 0.8517000 -0.7562000     1.086000  
1 1 1 16 14 16 o 44.86000 0.5458000 45.66000 0.6792000 44.06000 0.8546000 1.601000       1.092000  
1 1 1 16 14 17 o 37.94000 0.5438000 38.22000 0.6712000 37.65000 0.8558000 0.5683000      1.088000  
1 1 1 16 14 18 o 45.44000 0.5471000 45.71000 0.6793000 45.18000 0.8578000 0.5298000      1.094000  
1 1 1 16 14 19 o 20.50000 0.7057000 19.96000 0.9065000 21.04000 1.082000  -1.078000      1.411000  
1 1 1 16 14 20 o 19.04000 0.7547000 18.90000 1.005000  19.18000 1.126000  -0.2781000     1.509000  
1 1 1 16 14 21 o 34.02000 0.6223000 34.43000 0.9147000 33.61000 0.8440000 0.8187000      1.245000  
1 1 1 16 14 22 o 38.09000 0.6163000 38.03000 0.8976000 38.15000 0.8446000 -0.1220000     1.233000  
1 1 1 16 14 23 o 40.27000 0.5459000 39.12000 0.6813000 41.42000 0.8532000 -2.300000      1.092000  
1 1 1 16 14 24 o 16.66000 1.007000  14.12000 1.477000  19.20000 1.367000  -5.077000      2.013000  
1 1 1 16 14 25 o 46.79000 0.6582000 46.02000 0.7879000 47.55000 1.055000  -1.531000      1.316000  
1 1 1 16 14 26 o 10.64000 1.331000  11.33000 1.559000  9.937000 2.159000  1.397000       2.663000  
1 1 1 16 14 27 o 14.02000 1.019000  15.39000 1.145000  12.66000 1.686000  2.734000       2.038000  
1 1 1 16 14 28 o 31.82000 0.5608000 31.03000 0.7193000 32.62000 0.8605000 -1.581000      1.122000  
1 1 1 16 14 29 o 37.23000 0.5491000 37.61000 0.6937000 36.85000 0.8512000 0.7623000      1.098000  
1 1 1 16 14 30 o 20.82000 0.7136000 21.43000 0.9156000 20.20000 1.095000  1.225000       1.427000  
1 1 1 16 14 31 o 25.90000 0.6520000 25.78000 0.8875000 26.03000 0.9553000 -0.2503000     1.304000  
1 1 1 16 14 32 o 34.35000 0.5516000 33.15000 0.8132000 35.55000 0.7454000 -2.402000      1.103000  
1 1 1 16 14 33 o 44.75000 0.5468000 44.36000 0.7932000 45.15000 0.7529000 -0.7833000     1.094000  
1 1 1 16 14 34 o 15.75000 0.8883000 15.73000 1.343000  15.78000 1.163000  -0.4853000E-01 1.777000  
1 1 1 16 14 35 o 6.986000 1.612000  7.745000 2.364000  6.228000 2.194000  1.516000       3.225000  
1 1 1 16 14 36 o 17.41000 0.8230000 16.98000 1.255000  17.84000 1.065000  -0.8590000     1.646000  
1 1 1 16 14 37 o 7.779000 1.621000  8.454000 2.330000  7.104000 2.255000  1.350000       3.243000  
1 1 1 16 14 38 o 11.93000 1.612000  10.23000 2.888000  13.63000 1.435000  -3.397000      3.225000  
1 1 1 16 14 39 o 13.97000 1.398000  12.91000 2.485000  15.03000 1.282000  -2.121000      2.796000  
1 1 1 16 14 40 f 11.29000 2.195000  9.886000 4.021000  12.69000 1.763000  -2.805000      4.391000  
1 1 1 16 14 41 o 6.587000 2.067000  7.012000 3.346000  6.162000 2.429000  0.8498000      4.134000  
1 1 1 16 14 42 o 27.00000 1.536000  27.96000 2.880000  26.04000 1.069000  1.915000       3.072000  
1 1 1 16 14 43 o 11.21000 2.626000  11.57000 4.439000  10.86000 2.805000  0.7019000      5.251000  
1 1 1 16 14 46 o 9.505000 3.146000  ?        ?         9.505000 3.146000  ?              ?         
1 1 1 16 14 47 o 21.99000 1.824000  ?        ?         21.99000 1.824000  ?              ?         
1 1 1 16 14 48 o 12.49000 3.048000  ?        ?         12.49000 3.048000  ?              ?         
1 1 1 16 14 49 o 19.10000 2.264000  ?        ?         19.10000 2.264000  ?              ?         
1 1 1 16 15 0  o 40.20000 1.049000  40.20000 1.049000  40.20000 1.049000  0.000000       0.000000  
1 1 1 16 15 1  o 89.67000 0.7976000 90.11000 1.133000  89.22000 1.123000  0.8938000      1.595000  
1 1 1 16 15 2  o 86.60000 0.8993000 85.33000 1.252000  87.86000 1.292000  -2.532000      1.799000  
1 1 1 16 15 3  o 27.15000 0.9543000 31.97000 1.279000  22.33000 1.417000  9.642000       1.909000  
1 1 1 16 15 4  o 54.20000 0.7470000 50.08000 0.9105000 58.31000 1.184000  -8.233000      1.494000  
1 1 1 16 15 5  o 104.0000 0.9047000 104.3000 1.281000  103.8000 1.278000  0.4992000      1.809000  
1 1 1 16 15 6  o 33.97000 0.7972000 33.98000 1.159000  33.96000 1.095000  0.2092000E-01  1.594000  
1 1 1 16 15 7  o 34.81000 0.5568000 34.88000 0.7957000 34.73000 0.7790000 0.1520000      1.114000  
1 1 1 16 15 8  o 42.65000 0.5868000 42.29000 0.8913000 43.02000 0.7636000 -0.7334000     1.174000  
1 1 1 16 15 9  o 74.56000 0.7427000 74.12000 0.9742000 75.00000 1.121000  -0.8788000     1.485000  
1 1 1 16 15 10 o 42.84000 0.6404000 42.73000 0.9355000 42.96000 0.8748000 -0.2254000     1.281000  
1 1 1 16 15 11 o 17.66000 0.9655000 17.49000 1.560000  17.83000 1.138000  -0.3313000     1.931000  
1 1 1 16 15 12 o 48.40000 0.6465000 48.49000 0.9487000 48.30000 0.8784000 0.1915000      1.293000  
1 1 1 16 15 13 o 24.63000 0.6316000 24.64000 0.7840000 24.62000 0.9905000 0.1970000E-01  1.263000  
1 1 1 16 15 14 o 34.80000 0.5420000 34.85000 0.6749000 34.74000 0.8481000 0.1088000      1.084000  
1 1 1 16 15 15 o 27.90000 0.5890000 28.47000 0.7243000 27.34000 0.9292000 1.134000       1.178000  
1 1 1 16 15 16 o 27.70000 0.5902000 27.17000 0.7361000 28.22000 0.9228000 -1.047000      1.180000  
1 1 1 16 15 17 o 59.04000 0.6086000 59.49000 0.7553000 58.59000 0.9546000 0.8934000      1.217000  
1 1 1 16 15 18 o 23.99000 0.6555000 24.31000 0.8093000 23.67000 1.031000  0.6419000      1.311000  
1 1 1 16 15 19 o 80.18000 0.7829000 80.07000 1.025000  80.30000 1.184000  -0.2322000     1.566000  
1 1 1 16 15 20 o 18.28000 0.9496000 16.16000 1.528000  20.40000 1.128000  -4.231000      1.899000  
1 1 1 16 15 21 o 28.10000 0.6418000 28.86000 0.8815000 27.33000 0.9332000 1.525000       1.284000  
1 1 1 16 15 22 o 56.43000 0.6328000 55.79000 0.8412000 57.07000 0.9455000 -1.275000      1.266000  
1 1 1 16 15 23 o 26.26000 0.7111000 25.88000 0.9135000 26.64000 1.090000  -0.7508000     1.422000  
1 1 1 16 15 24 o 6.917000 1.677000  5.655000 2.179000  8.180000 2.550000  -2.525000      3.354000  
1 1 1 16 15 25 o 34.28000 0.5514000 33.55000 0.6911000 35.02000 0.8593000 -1.468000      1.103000  
1 1 1 16 15 26 o 33.40000 0.5605000 33.82000 0.7066000 32.97000 0.8702000 0.8558000      1.121000  
1 1 1 16 15 27 o 32.13000 0.5623000 32.46000 0.7094000 31.80000 0.8728000 0.6562000      1.125000  
1 1 1 16 15 28 o 35.77000 0.5463000 35.93000 0.6980000 35.61000 0.8405000 0.3166000      1.093000  
1 1 1 16 15 29 o 21.78000 0.7046000 21.57000 0.9295000 21.98000 1.059000  -0.4071000     1.409000  
1 1 1 16 15 30 o 10.52000 1.397000  9.752000 1.995000  11.29000 1.955000  -1.540000      2.793000  
1 1 1 16 15 31 o 29.67000 0.6287000 30.13000 0.8431000 29.21000 0.9329000 0.9183000      1.257000  
1 1 1 16 15 32 o 34.32000 0.5463000 33.70000 0.7990000 34.94000 0.7453000 -1.238000      1.093000  
1 1 1 16 15 33 o 20.25000 0.7044000 19.98000 1.075000  20.51000 0.9110000 -0.5278000     1.409000  
1 1 1 16 15 34 o 20.48000 0.7032000 19.95000 1.067000  21.01000 0.9161000 -1.055000      1.406000  
1 1 1 16 15 35 o 4.517000 1.409000  4.094000 1.920000  4.940000 2.062000  -0.8459000     2.817000  
1 1 1 16 15 36 o 22.54000 0.6752000 23.79000 0.9689000 21.29000 0.9407000 2.500000       1.350000  
1 1 1 16 15 37 o 7.538000 1.812000  7.121000 2.845000  7.956000 2.245000  -0.8355000     3.624000  
1 1 1 16 15 38 f 13.79000 1.384000  13.76000 2.367000  13.82000 1.435000  -0.5231000E-01 2.767000  
1 1 1 16 15 39 o 10.78000 2.346000  10.64000 4.221000  10.93000 2.046000  -0.2907000     4.691000  
1 1 1 16 15 40 o 14.93000 2.331000  13.57000 4.437000  16.29000 1.435000  -2.718000      4.663000  
1 1 1 16 15 41 o 14.09000 2.547000  12.83000 4.667000  15.36000 2.039000  -2.525000      5.093000  
1 1 1 16 15 42 o 12.15000 2.483000  10.97000 4.378000  13.32000 2.345000  -2.354000      4.967000  
1 1 1 16 15 43 o 24.72000 1.664000  ?        ?         24.72000 1.664000  ?              ?         
1 1 1 16 15 44 o 15.40000 2.576000  ?        ?         15.40000 2.576000  ?              ?         
1 1 1 16 15 47 o 20.41000 1.893000  ?        ?         20.41000 1.893000  ?              ?         
1 1 1 16 16 0  o 56.56000 0.8377000 56.56000 0.8377000 56.56000 0.8377000 0.000000       0.000000  
1 1 1 16 16 1  o 74.00000 0.8356000 74.18000 0.9713000 73.83000 1.360000  0.3485000      1.671000  
1 1 1 16 16 2  o 15.48000 1.342000  17.27000 1.632000  13.69000 2.131000  3.579000       2.684000  
1 1 1 16 16 3  o 37.24000 0.5538000 37.73000 0.7781000 36.76000 0.7882000 0.9642000      1.108000  
1 1 1 16 16 4  f 49.16000 0.6759000 51.56000 1.102000  46.77000 0.7829000 4.784000       1.352000  
1 1 1 16 16 5  o 67.25000 0.6445000 67.32000 0.9151000 67.17000 0.9077000 0.1410000      1.289000  
1 1 1 16 16 6  o 36.95000 0.7029000 38.41000 0.9274000 35.49000 1.057000  2.914000       1.406000  
1 1 1 16 16 7  o 18.24000 0.8047000 18.43000 1.141000  18.06000 1.135000  0.3649000      1.609000  
1 1 1 16 16 8  o 27.16000 0.6035000 26.63000 0.8736000 27.69000 0.8329000 -1.063000      1.207000  
1 1 1 16 16 9  o 28.85000 0.5825000 28.45000 0.8452000 29.26000 0.8019000 -0.8059000     1.165000  
1 1 1 16 16 10 o 22.61000 0.7168000 23.35000 0.9549000 21.88000 1.069000  1.466000       1.434000  
1 1 1 16 16 11 o 41.63000 0.5403000 41.59000 0.6709000 41.67000 0.8471000 -0.7797000E-01 1.081000  
1 1 1 16 16 12 o 41.37000 0.5413000 40.57000 0.6766000 42.18000 0.8451000 -1.603000      1.083000  
1 1 1 16 16 13 o 15.64000 0.8871000 15.67000 1.120000  15.61000 1.376000  0.5455000E-01  1.774000  
1 1 1 16 16 14 o 42.45000 0.5757000 42.97000 0.7765000 41.93000 0.8502000 1.038000       1.151000  
1 1 1 16 16 15 o 23.07000 0.7162000 23.25000 0.9767000 22.88000 1.048000  0.3764000      1.432000  
1 1 1 16 16 16 o 17.31000 0.8475000 19.03000 0.9282000 15.59000 1.418000  3.440000       1.695000  
1 1 1 16 16 17 o 20.91000 0.7112000 21.44000 0.8531000 20.38000 1.138000  1.055000       1.422000  
1 1 1 16 16 18 o 38.32000 0.5675000 37.76000 0.7530000 38.89000 0.8493000 -1.130000      1.135000  
1 1 1 16 16 19 o 16.37000 1.034000  14.29000 1.691000  18.45000 1.191000  -4.163000      2.068000  
1 1 1 16 16 20 o 25.76000 0.6717000 25.33000 0.9469000 26.18000 0.9529000 -0.8453000     1.343000  
1 1 1 16 16 21 o 65.46000 0.6832000 65.39000 0.9073000 65.53000 1.022000  -0.1434000     1.366000  
1 1 1 16 16 22 o 40.60000 0.6427000 40.97000 0.8042000 40.23000 1.003000  0.7434000      1.285000  
1 1 1 16 16 23 o 32.55000 0.6177000 32.52000 0.7155000 32.59000 1.007000  -0.7295000E-01 1.235000  
1 1 1 16 16 24 o 47.26000 0.5628000 47.67000 0.7100000 46.84000 0.8733000 0.8296000      1.126000  
1 1 1 16 16 25 o 31.62000 0.5695000 31.12000 0.7279000 32.12000 0.8761000 -0.9961000     1.139000  
1 1 1 16 16 26 o 23.64000 0.6592000 24.00000 0.8324000 23.27000 1.022000  0.7330000      1.318000  
1 1 1 16 16 27 o 33.49000 0.5635000 33.85000 0.7093000 33.13000 0.8759000 0.7148000      1.127000  
1 1 1 16 16 28 o 31.23000 0.5864000 31.18000 0.7614000 31.29000 0.8921000 -0.1092000     1.173000  
1 1 1 16 16 29 o 15.33000 0.9821000 14.22000 1.400000  16.44000 1.377000  -2.220000      1.964000  
1 1 1 16 16 30 o 53.25000 0.5959000 53.56000 0.7488000 52.93000 0.9272000 0.6321000      1.192000  
1 1 1 16 16 31 o 10.46000 1.405000  9.012000 2.129000  11.91000 1.835000  -2.894000      2.811000  
1 1 1 16 16 32 f 12.71000 1.081000  13.90000 1.495000  11.53000 1.562000  2.375000       2.162000  
1 1 1 16 16 33 o 6.392000 1.592000  6.801000 2.367000  5.983000 2.130000  0.8181000      3.184000  
1 1 1 16 16 34 o 9.599000 1.422000  9.764000 2.143000  9.434000 1.869000  0.3298000      2.843000  
1 1 1 16 16 35 o 14.77000 0.9523000 15.42000 1.405000  14.13000 1.285000  1.291000       1.905000  
1 1 1 16 16 36 o 12.02000 1.599000  9.952000 2.913000  14.09000 1.320000  -4.135000      3.198000  
1 1 1 16 16 37 o 9.159000 1.806000  8.648000 2.992000  9.669000 2.022000  -1.021000      3.612000  
1 1 1 16 16 38 o 22.99000 1.787000  21.51000 3.427000  24.47000 1.015000  -2.963000      3.575000  
1 1 1 16 16 39 o 10.31000 2.461000  9.525000 4.106000  11.10000 2.714000  -1.577000      4.922000  
1 1 1 16 16 40 o 16.00000 2.497000  14.88000 4.605000  17.13000 1.931000  -2.255000      4.994000  
1 1 1 16 16 41 o 14.37000 2.340000  ?        ?         14.37000 2.340000  ?              ?         
1 1 1 16 16 42 o 33.92000 1.429000  ?        ?         33.92000 1.429000  ?              ?         
1 1 1 16 16 43 o 36.08000 1.482000  ?        ?         36.08000 1.482000  ?              ?         
1 1 1 16 16 44 o 6.541000 2.867000  ?        ?         6.541000 2.867000  ?              ?         
1 1 1 16 16 45 o 6.905000 2.926000  ?        ?         6.905000 2.926000  ?              ?         
1 1 1 16 17 0  o 43.25000 1.053000  43.25000 1.053000  43.25000 1.053000  0.000000       0.000000  
1 1 1 16 17 1  o 68.97000 0.7044000 68.36000 1.057000  69.57000 0.9317000 -1.208000      1.409000  
1 1 1 16 17 2  o 31.69000 0.7707000 33.96000 1.023000  29.42000 1.153000  4.537000       1.541000  
1 1 1 16 17 3  f 40.64000 0.5463000 40.36000 0.7706000 40.91000 0.7745000 -0.5456000     1.093000  
1 1 1 16 17 4  o 27.26000 0.6562000 27.24000 0.8776000 27.27000 0.9757000 -0.2513000E-01 1.312000  
1 1 1 16 17 5  o 26.94000 0.6728000 26.21000 1.025000  27.68000 0.8719000 -1.468000      1.346000  
1 1 1 16 17 6  o 79.84000 0.7265000 79.50000 1.028000  80.18000 1.027000  -0.6803000     1.453000  
1 1 1 16 17 7  o 12.31000 1.743000  12.77000 2.549000  11.85000 2.379000  0.9121000      3.487000  
1 1 1 16 17 8  o 33.80000 0.5905000 33.85000 0.7964000 33.76000 0.8721000 0.9079000E-01  1.181000  
1 1 1 16 17 9  o 38.89000 0.5465000 38.72000 0.6799000 39.07000 0.8559000 -0.3496000     1.093000  
1 1 1 16 17 10 o 18.03000 0.7934000 17.62000 1.003000  18.45000 1.230000  -0.8289000     1.587000  
1 1 1 16 17 11 o 49.04000 0.5621000 48.80000 0.6945000 49.28000 0.8840000 -0.4763000     1.124000  
1 1 1 16 17 12 o 30.23000 0.5773000 30.08000 0.7176000 30.38000 0.9045000 -0.2963000     1.155000  
1 1 1 16 17 13 o 8.649000 1.508000  7.634000 2.070000  9.664000 2.194000  -2.030000      3.017000  
1 1 1 16 17 14 o 25.27000 0.6194000 24.80000 0.7797000 25.75000 0.9628000 -0.9501000     1.239000  
1 1 1 16 17 15 o 27.71000 0.5965000 27.55000 0.7444000 27.87000 0.9322000 -0.3181000     1.193000  
1 1 1 16 17 16 o 37.87000 0.5481000 38.18000 0.6851000 37.56000 0.8557000 0.6204000      1.096000  
1 1 1 16 17 17 o 55.69000 0.6701000 55.60000 0.9635000 55.78000 0.9316000 -0.1857000     1.340000  
1 1 1 16 17 18 o 42.92000 0.6271000 42.46000 0.9141000 43.38000 0.8587000 -0.9129000     1.254000  
1 1 1 16 17 19 o 7.678000 1.622000  7.092000 2.219000  8.263000 2.368000  -1.171000      3.245000  
1 1 1 16 17 20 o 27.18000 0.6547000 27.59000 0.9093000 26.77000 0.9421000 0.8208000      1.309000  
1 1 1 16 17 21 o 20.04000 0.8715000 20.47000 1.117000  19.61000 1.338000  0.8588000      1.743000  
1 1 1 16 17 22 o 39.87000 0.6095000 40.54000 0.6943000 39.20000 1.002000  1.342000       1.219000  
1 1 1 16 17 23 o 34.70000 0.5531000 34.43000 0.7070000 34.97000 0.8508000 -0.5371000     1.106000  
1 1 1 16 17 24 o 31.33000 0.5703000 31.65000 0.7258000 31.01000 0.8800000 0.6370000      1.141000  
1 1 1 16 17 25 o 23.19000 0.6690000 23.33000 0.8560000 23.04000 1.028000  0.2923000      1.338000  
1 1 1 16 17 26 o 6.902000 1.658000  6.560000 2.258000  7.244000 2.429000  -0.6840000     3.317000  
1 1 1 16 17 27 o 33.32000 0.5792000 33.82000 0.7364000 32.83000 0.8941000 0.9911000      1.158000  
1 1 1 16 17 28 o 50.49000 0.5853000 50.94000 0.7408000 50.03000 0.9065000 0.9090000      1.171000  
1 1 1 16 17 29 o 25.20000 0.6645000 24.67000 0.8765000 25.73000 0.9990000 -1.054000      1.329000  
1 1 1 16 17 30 o 29.18000 0.6093000 29.94000 0.7821000 28.41000 0.9345000 1.537000       1.219000  
1 1 1 16 17 31 o 12.34000 1.235000  12.05000 1.785000  12.64000 1.708000  -0.5916000     2.470000  
1 1 1 16 17 32 f 29.77000 0.5702000 28.95000 0.8554000 30.58000 0.7542000 -1.631000      1.140000  
1 1 1 16 17 33 o 7.208000 1.564000  6.200000 2.344000  8.217000 2.073000  -2.017000      3.129000  
1 1 1 16 17 34 o 5.000000 1.501000  5.508000 2.274000  4.491000 1.961000  1.017000       3.003000  
1 1 1 16 17 35 o 25.70000 0.8186000 25.47000 1.406000  25.94000 0.8396000 -0.4758000     1.637000  
1 1 1 16 17 36 o 5.917000 1.726000  5.871000 2.613000  5.962000 2.257000  -0.9145000E-01 3.453000  
1 1 1 16 17 37 o 14.38000 2.524000  15.21000 4.452000  13.55000 2.382000  1.656000       5.049000  
1 1 1 16 17 38 o 9.943000 2.613000  10.97000 4.345000  8.913000 2.906000  2.061000       5.227000  
1 1 1 16 17 39 o 45.76000 1.437000  ?        ?         45.76000 1.437000  ?              ?         
1 1 1 16 17 40 o 27.67000 1.484000  ?        ?         27.67000 1.484000  ?              ?         
1 1 1 16 17 41 o 22.78000 1.753000  ?        ?         22.78000 1.753000  ?              ?         
1 1 1 16 17 42 o 18.69000 2.052000  ?        ?         18.69000 2.052000  ?              ?         
1 1 1 16 17 43 o 17.36000 2.218000  ?        ?         17.36000 2.218000  ?              ?         
1 1 1 16 18 0  o 66.39000 0.9020000 66.39000 0.9020000 66.39000 0.9020000 0.000000       0.000000  
1 1 1 16 18 1  o 18.05000 1.097000  18.78000 1.450000  17.31000 1.646000  1.471000       2.194000  
1 1 1 16 18 2  o 18.52000 0.7945000 18.08000 1.146000  18.97000 1.100000  -0.8885000     1.589000  
1 1 1 16 18 3  o 30.72000 0.5795000 30.62000 0.8303000 30.81000 0.8087000 -0.1920000     1.159000  
1 1 1 16 18 4  o 25.33000 0.6902000 25.86000 1.026000  24.81000 0.9237000 1.043000       1.380000  
1 1 1 16 18 5  o 42.67000 0.5941000 42.63000 0.9072000 42.71000 0.7673000 -0.7625000E-01 1.188000  
1 1 1 16 18 6  o 62.05000 0.6183000 62.32000 0.8794000 61.78000 0.8694000 0.5420000      1.237000  
1 1 1 16 18 7  o 61.65000 0.7444000 61.33000 0.8759000 61.98000 1.204000  -0.6484000     1.489000  
1 1 1 16 18 8  o 74.35000 0.7086000 74.27000 0.8698000 74.44000 1.119000  -0.1682000     1.417000  
1 1 1 16 18 9  o 19.66000 1.193000  10.32000 2.062000  29.00000 1.201000  -18.68000      2.387000  
1 1 1 16 18 10 o 30.41000 0.5784000 30.95000 0.7105000 29.88000 0.9129000 1.074000       1.157000  
1 1 1 16 18 11 o 54.22000 0.5867000 54.50000 0.7255000 53.94000 0.9221000 0.5598000      1.173000  
1 1 1 16 18 12 o 20.33000 0.9332000 16.97000 1.286000  23.68000 1.353000  -6.717000      1.866000  
1 1 1 16 18 13 o 36.51000 0.5479000 36.24000 0.6761000 36.77000 0.8625000 -0.5224000     1.096000  
1 1 1 16 18 14 o 17.46000 0.8343000 16.76000 1.081000  18.17000 1.271000  -1.406000      1.669000  
1 1 1 16 18 15 o 57.20000 0.6272000 57.61000 0.8278000 56.79000 0.9425000 0.8214000      1.254000  
1 1 1 16 18 16 o 17.22000 1.088000  13.42000 1.859000  21.02000 1.132000  -7.598000      2.177000  
1 1 1 16 18 17 o 39.42000 0.6271000 39.98000 0.9211000 38.86000 0.8513000 1.118000       1.254000  
1 1 1 16 18 18 o 49.93000 0.5743000 50.08000 0.7275000 49.78000 0.8889000 0.3010000      1.149000  
1 1 1 16 18 19 o 57.95000 0.7185000 58.47000 0.8737000 57.44000 1.141000  1.033000       1.437000  
1 1 1 16 18 20 o 15.43000 1.340000  13.87000 2.216000  16.99000 1.507000  -3.126000      2.680000  
1 1 1 16 18 21 o 15.33000 1.030000  15.60000 1.452000  15.05000 1.463000  0.5478000      2.061000  
1 1 1 16 18 22 o 16.04000 0.8804000 15.55000 1.203000  16.54000 1.286000  -0.9892000     1.761000  
1 1 1 16 18 23 o 32.84000 0.5584000 32.66000 0.7228000 33.03000 0.8513000 -0.3675000     1.117000  
1 1 1 16 18 24 o 32.18000 0.5743000 32.38000 0.7349000 31.98000 0.8826000 0.3936000      1.149000  
1 1 1 16 18 25 o 19.89000 0.7768000 20.06000 1.014000  19.72000 1.177000  0.3435000      1.554000  
1 1 1 16 18 26 o 17.95000 0.8601000 16.18000 1.239000  19.71000 1.193000  -3.529000      1.720000  
1 1 1 16 18 27 o 11.43000 1.316000  10.65000 1.873000  12.22000 1.850000  -1.568000      2.633000  
1 1 1 16 18 28 o 26.12000 0.6357000 24.35000 0.8639000 27.88000 0.9328000 -3.522000      1.271000  
1 1 1 16 18 29 o 9.926000 1.452000  10.63000 1.852000  9.224000 2.237000  1.403000       2.905000  
1 1 1 16 18 30 o 28.55000 0.6103000 27.88000 0.8197000 29.23000 0.9043000 -1.354000      1.221000  
1 1 1 16 18 31 o 16.81000 0.9295000 17.84000 1.227000  15.78000 1.397000  2.053000       1.859000  
1 1 1 16 18 32 o 19.82000 0.7618000 19.36000 1.160000  20.28000 0.9873000 -0.9223000     1.524000  
1 1 1 16 18 33 o 6.761000 1.677000  6.745000 2.494000  6.777000 2.244000  -0.3146000E-01 3.355000  
1 1 1 16 18 34 o 15.55000 1.301000  14.27000 2.337000  16.82000 1.145000  -2.549000      2.602000  
1 1 1 16 18 35 o 11.16000 2.160000  8.809000 3.937000  13.51000 1.780000  -4.702000      4.321000  
1 1 1 16 18 36 f 20.90000 2.016000  20.63000 3.718000  21.16000 1.560000  -0.5274000     4.032000  
1 1 1 16 18 37 o 25.24000 1.509000  ?        ?         25.24000 1.509000  ?              ?         
1 1 1 16 18 38 o 26.55000 1.491000  ?        ?         26.55000 1.491000  ?              ?         
1 1 1 16 18 39 o 7.599000 2.967000  ?        ?         7.599000 2.967000  ?              ?         
1 1 1 16 18 40 f 15.99000 2.425000  ?        ?         15.99000 2.425000  ?              ?         
1 1 1 16 18 41 o 13.37000 2.839000  ?        ?         13.37000 2.839000  ?              ?         
1 1 1 16 18 42 o 17.36000 2.169000  ?        ?         17.36000 2.169000  ?              ?         
1 1 1 16 19 0  o 16.37000 1.261000  16.37000 1.261000  16.37000 1.261000  0.000000       0.000000  
1 1 1 16 19 1  o 28.91000 0.6435000 27.90000 0.9858000 29.91000 0.8273000 -2.013000      1.287000  
1 1 1 16 19 2  o 51.37000 0.5618000 51.33000 0.7984000 51.42000 0.7907000 -0.9069000E-01 1.124000  
1 1 1 16 19 3  o 46.04000 0.5544000 45.80000 0.7980000 46.29000 0.7697000 -0.4928000     1.109000  
1 1 1 16 19 4  o 32.80000 0.6303000 31.76000 0.8311000 33.85000 0.9478000 -2.096000      1.261000  
1 1 1 16 19 5  o 11.04000 1.419000  9.999000 2.086000  12.08000 1.925000  -2.078000      2.839000  
1 1 1 16 19 6  o 28.74000 0.5961000 27.67000 0.7522000 29.81000 0.9249000 -2.134000      1.192000  
1 1 1 16 19 7  o 21.28000 0.8047000 21.76000 1.135000  20.81000 1.141000  0.9550000      1.609000  
1 1 1 16 19 8  o 35.51000 0.5549000 35.68000 0.6853000 35.34000 0.8730000 0.3416000      1.110000  
1 1 1 16 19 9  o 6.266000 1.644000  5.518000 2.119000  7.014000 2.515000  -1.496000      3.288000  
1 1 1 16 19 10 o 37.66000 0.6220000 38.33000 0.6803000 37.00000 1.042000  1.333000       1.244000  
1 1 1 16 19 11 o 45.34000 0.5551000 44.95000 0.6814000 45.74000 0.8766000 -0.7896000     1.110000  
1 1 1 16 19 12 o 29.88000 0.5877000 28.64000 0.7473000 31.13000 0.9072000 -2.488000      1.175000  
1 1 1 16 19 13 o 23.79000 0.6690000 23.51000 0.8349000 24.07000 1.046000  -0.5619000     1.338000  
1 1 1 16 19 14 o 49.09000 0.5930000 48.69000 0.7807000 49.48000 0.8928000 -0.7929000     1.186000  
1 1 1 16 19 15 f 30.72000 0.6706000 29.61000 0.9921000 31.83000 0.9026000 -2.222000      1.341000  
1 1 1 16 19 16 o 5.399000 1.623000  5.259000 2.271000  5.538000 2.319000  -0.2793000     3.245000  
1 1 1 16 19 17 o 42.70000 0.5897000 42.99000 0.8075000 42.40000 0.8597000 0.5903000      1.179000  
1 1 1 16 19 18 o 21.44000 0.8467000 20.08000 1.167000  22.79000 1.227000  -2.705000      1.693000  
1 1 1 16 19 19 o 31.64000 0.6702000 31.70000 0.8596000 31.58000 1.028000  0.1131000      1.340000  
1 1 1 16 19 20 o 45.69000 0.5600000 45.32000 0.7109000 46.05000 0.8656000 -0.7351000     1.120000  
1 1 1 16 19 21 o 43.01000 0.5740000 43.93000 0.7643000 42.09000 0.8565000 1.838000       1.148000  
1 1 1 16 19 22 o 29.72000 0.5928000 29.43000 0.7839000 30.00000 0.8896000 -0.5662000     1.186000  
1 1 1 16 19 23 o 40.40000 0.5630000 40.98000 0.7204000 39.83000 0.8653000 1.152000       1.126000  
1 1 1 16 19 24 o 32.47000 0.6356000 33.28000 0.8955000 31.67000 0.9022000 1.608000       1.271000  
1 1 1 16 19 25 o 22.41000 0.7238000 22.47000 0.9623000 22.35000 1.081000  0.1256000      1.448000  
1 1 1 16 19 26 o 28.42000 0.6225000 28.52000 0.8081000 28.32000 0.9471000 0.1954000      1.245000  
1 1 1 16 19 27 o 18.82000 0.8253000 19.15000 1.075000  18.49000 1.252000  0.6575000      1.651000  
1 1 1 16 19 28 o 35.73000 0.5757000 36.11000 0.7466000 35.36000 0.8765000 0.7495000      1.151000  
1 1 1 16 19 29 o 17.20000 0.8879000 16.58000 1.240000  17.82000 1.271000  -1.235000      1.776000  
1 1 1 16 19 30 o 23.14000 0.7129000 23.50000 0.9362000 22.77000 1.075000  0.7276000      1.426000  
1 1 1 16 19 31 o 8.675000 1.648000  9.754000 2.202000  7.596000 2.452000  2.158000       3.296000  
1 1 1 16 19 32 o 10.84000 1.702000  10.59000 2.896000  11.08000 1.788000  -0.4953000     3.403000  
1 1 1 16 19 33 o 36.64000 0.8026000 36.27000 1.240000  37.01000 1.020000  -0.7433000     1.605000  
1 1 1 16 19 34 o 9.853000 2.568000  11.12000 4.433000  8.588000 2.592000  2.531000       5.135000  
1 1 1 16 19 35 o 10.95000 2.605000  ?        ?         10.95000 2.605000  ?              ?         
1 1 1 16 19 36 o 19.43000 1.775000  ?        ?         19.43000 1.775000  ?              ?         
1 1 1 16 19 37 o 33.61000 1.384000  ?        ?         33.61000 1.384000  ?              ?         
1 1 1 16 19 38 o 5.626000 2.551000  ?        ?         5.626000 2.551000  ?              ?         
1 1 1 16 19 39 o 34.76000 1.374000  ?        ?         34.76000 1.374000  ?              ?         
1 1 1 16 19 40 o 26.68000 1.582000  ?        ?         26.68000 1.582000  ?              ?         
1 1 1 16 20 0  o 17.07000 1.225000  17.07000 1.225000  17.07000 1.225000  0.000000       0.000000  
1 1 1 16 20 1  o 18.10000 0.8208000 18.23000 1.166000  17.97000 1.155000  0.2652000      1.642000  
1 1 1 16 20 2  o 9.161000 1.524000  9.563000 2.096000  8.760000 2.213000  0.8031000      3.048000  
1 1 1 16 20 3  o 18.00000 1.134000  19.56000 1.238000  16.43000 1.901000  3.132000       2.269000  
1 1 1 16 20 4  o 54.47000 0.5861000 54.77000 0.7218000 54.18000 0.9235000 0.5906000      1.172000  
1 1 1 16 20 5  o 26.86000 0.7838000 21.54000 1.035000  32.17000 1.178000  -10.64000      1.568000  
1 1 1 16 20 6  o 17.20000 0.8499000 17.92000 0.9824000 16.48000 1.387000  1.446000       1.700000  
1 1 1 16 20 7  o 15.69000 0.9513000 14.54000 1.315000  16.84000 1.375000  -2.296000      1.903000  
1 1 1 16 20 8  o 45.75000 0.5548000 45.84000 0.6817000 45.66000 0.8756000 0.1755000      1.110000  
1 1 1 16 20 9  o 35.28000 0.5547000 35.35000 0.6899000 35.21000 0.8687000 0.1423000      1.109000  
1 1 1 16 20 10 f 21.79000 0.8022000 22.58000 1.105000  20.99000 1.163000  1.595000       1.604000  
1 1 1 16 20 11 o 30.43000 0.5994000 28.57000 0.7973000 32.30000 0.8952000 -3.726000      1.199000  
1 1 1 16 20 12 o 34.77000 0.5629000 34.75000 0.6917000 34.78000 0.8883000 -0.3276000E-01 1.126000  
1 1 1 16 20 13 o 17.12000 1.019000  17.41000 1.149000  16.83000 1.683000  0.5867000      2.037000  
1 1 1 16 20 14 o 54.98000 0.6737000 54.99000 0.9659000 54.98000 0.9393000 0.1444000E-01  1.347000  
1 1 1 16 20 15 o 24.19000 0.7280000 24.71000 0.9982000 23.68000 1.060000  1.026000       1.456000  
1 1 1 16 20 16 o 12.53000 1.267000  13.39000 1.619000  11.68000 1.949000  1.709000       2.534000  
1 1 1 16 20 17 o 24.73000 0.7427000 24.19000 0.9721000 25.27000 1.123000  -1.083000      1.485000  
1 1 1 16 20 18 o 36.73000 0.6135000 36.92000 0.7120000 36.54000 0.9992000 0.3788000      1.227000  
1 1 1 16 20 19 o 33.04000 0.5722000 33.45000 0.7256000 32.63000 0.8851000 0.8211000      1.144000  
1 1 1 16 20 20 f 20.61000 0.7459000 20.97000 0.9589000 20.26000 1.143000  0.7129000      1.492000  
1 1 1 16 20 21 o 9.565000 1.571000  9.056000 2.238000  10.07000 2.207000  -1.017000      3.143000  
1 1 1 16 20 22 o 7.179000 1.703000  6.043000 2.359000  8.316000 2.456000  -2.273000      3.405000  
1 1 1 16 20 23 o 5.438000 1.603000  5.061000 2.180000  5.815000 2.350000  -0.7535000     3.206000  
1 1 1 16 20 24 o 5.846000 1.653000  5.910000 2.344000  5.782000 2.332000  0.1281000      3.306000  
1 1 1 16 20 25 o 7.580000 1.686000  6.612000 2.398000  8.547000 2.371000  -1.935000      3.372000  
1 1 1 16 20 26 o 34.52000 0.5819000 34.62000 0.7590000 34.42000 0.8822000 0.2073000      1.164000  
1 1 1 16 20 27 o 8.862000 1.818000  9.003000 2.729000  8.722000 2.403000  0.2812000      3.636000  
1 1 1 16 20 28 o 27.26000 0.6401000 26.82000 0.8587000 27.71000 0.9495000 -0.8838000     1.280000  
1 1 1 16 20 29 o 14.04000 1.109000  13.65000 1.544000  14.42000 1.592000  -0.7676000     2.218000  
1 1 1 16 20 30 f 24.16000 0.7346000 23.82000 1.035000  24.49000 1.042000  -0.6743000     1.469000  
1 1 1 16 20 31 f 7.382000 1.906000  6.534000 2.785000  8.230000 2.602000  -1.696000      3.812000  
1 1 1 16 20 32 o 17.18000 1.262000  17.50000 1.990000  16.86000 1.552000  0.6411000      2.524000  
1 1 1 16 20 33 f 7.768000 2.520000  ?        ?         7.768000 2.520000  ?              ?         
1 1 1 16 20 34 o 18.49000 1.683000  ?        ?         18.49000 1.683000  ?              ?         
1 1 1 16 20 35 f 12.91000 2.443000  ?        ?         12.91000 2.443000  ?              ?         
1 1 1 16 20 36 o 21.88000 1.665000  ?        ?         21.88000 1.665000  ?              ?         
1 1 1 16 20 37 o 27.25000 1.462000  ?        ?         27.25000 1.462000  ?              ?         
1 1 1 16 20 38 o 7.959000 2.943000  ?        ?         7.959000 2.943000  ?              ?         
1 1 1 16 21 0  o 49.98000 0.8031000 49.98000 0.8031000 49.98000 0.8031000 0.000000       0.000000  
1 1 1 16 21 1  o 29.33000 0.6213000 29.38000 0.8499000 29.28000 0.9065000 0.1034000      1.243000  
1 1 1 16 21 2  o 32.01000 0.5662000 31.61000 0.6959000 32.40000 0.8933000 -0.7864000     1.132000  
1 1 1 16 21 3  o 18.89000 0.8437000 18.00000 1.193000  19.79000 1.194000  -1.798000      1.687000  
1 1 1 16 21 4  o 29.01000 0.5944000 29.05000 0.7287000 28.97000 0.9394000 0.8044000E-01  1.189000  
1 1 1 16 21 5  o 23.65000 0.6668000 24.35000 0.8087000 22.94000 1.061000  1.410000       1.334000  
1 1 1 16 21 6  o 27.18000 0.6065000 27.97000 0.7362000 26.38000 0.9640000 1.587000       1.213000  
1 1 1 16 21 7  o 23.15000 0.6732000 22.97000 0.8232000 23.32000 1.066000  -0.3434000     1.346000  
1 1 1 16 21 8  o 21.26000 0.7138000 21.05000 0.8880000 21.48000 1.118000  -0.4230000     1.428000  
1 1 1 16 21 9  o 27.52000 0.6134000 27.88000 0.7405000 27.17000 0.9782000 0.7076000      1.227000  
1 1 1 16 21 10 o 39.31000 0.5523000 39.21000 0.6806000 39.41000 0.8700000 -0.2021000     1.105000  
1 1 1 16 21 11 f 31.97000 0.5869000 31.66000 0.7700000 32.27000 0.8858000 -0.6134000     1.174000  
1 1 1 16 21 12 o 18.44000 0.8370000 18.23000 1.094000  18.64000 1.267000  -0.4063000     1.674000  
1 1 1 16 21 13 o 22.63000 1.010000  21.85000 1.707000  23.42000 1.079000  -1.575000      2.019000  
1 1 1 16 21 14 o 37.88000 0.6373000 37.81000 0.9282000 37.95000 0.8736000 -0.1385000     1.275000  
1 1 1 16 21 15 o 39.50000 0.5932000 39.71000 0.7968000 39.30000 0.8792000 0.4060000      1.186000  
1 1 1 16 21 16 o 23.69000 0.7838000 23.66000 0.9866000 23.72000 1.218000  -0.6556000E-01 1.568000  
1 1 1 16 21 17 o 17.29000 0.9694000 17.20000 1.177000  17.39000 1.541000  -0.1971000     1.939000  
1 1 1 16 21 18 o 25.43000 0.6524000 25.46000 0.8232000 25.40000 1.012000  0.6244000E-01  1.305000  
1 1 1 16 21 19 o 15.00000 1.010000  14.70000 1.309000  15.29000 1.540000  -0.5890000     2.021000  
1 1 1 16 21 20 o 27.73000 0.6598000 27.88000 0.8823000 27.58000 0.9812000 0.3003000      1.320000  
1 1 1 16 21 21 o 39.73000 0.5942000 39.05000 0.7987000 40.42000 0.8798000 -1.365000      1.188000  
1 1 1 16 21 22 f 30.13000 0.6342000 30.32000 0.8552000 29.94000 0.9368000 0.3874000      1.268000  
1 1 1 16 21 23 o 48.63000 0.6042000 48.24000 0.8077000 49.01000 0.8988000 -0.7776000     1.208000  
1 1 1 16 21 24 o 21.09000 0.7848000 20.99000 1.075000  21.18000 1.144000  -0.1887000     1.570000  
1 1 1 16 21 25 o 40.32000 0.5958000 40.33000 0.8098000 40.31000 0.8742000 0.1996000E-01  1.192000  
1 1 1 16 21 26 o 23.43000 0.7444000 23.34000 1.042000  23.53000 1.064000  -0.1915000     1.489000  
1 1 1 16 21 27 o 24.29000 0.7859000 24.20000 1.004000  24.38000 1.209000  -0.1803000     1.572000  
1 1 1 16 21 28 o 15.97000 1.080000  16.07000 1.404000  15.87000 1.642000  0.1993000      2.160000  
1 1 1 16 21 29 o 7.141000 1.790000  7.572000 2.485000  6.710000 2.578000  0.8619000      3.581000  
1 1 1 16 21 30 o 16.56000 1.378000  17.73000 2.140000  15.38000 1.735000  2.347000       2.755000  
1 1 1 16 21 31 o 13.70000 1.679000  13.17000 2.830000  14.23000 1.806000  -1.062000      3.358000  
1 1 1 16 21 32 o 16.05000 2.022000  ?        ?         16.05000 2.022000  ?              ?         
1 1 1 16 21 33 o 20.69000 1.618000  ?        ?         20.69000 1.618000  ?              ?         
1 1 1 16 21 34 o 7.972000 2.886000  ?        ?         7.972000 2.886000  ?              ?         
1 1 1 16 22 0  o 43.26000 0.8800000 43.26000 0.8800000 43.26000 0.8800000 0.000000       0.000000  
1 1 1 16 22 1  o 25.59000 0.6572000 24.29000 1.046000  26.89000 0.7954000 -2.600000      1.314000  
1 1 1 16 22 2  o 29.12000 0.6128000 28.53000 0.8033000 29.71000 0.9256000 -1.187000      1.226000  
1 1 1 16 22 3  o 38.78000 0.5796000 38.13000 0.7560000 39.43000 0.8788000 -1.293000      1.159000  
1 1 1 16 22 4  o 50.92000 0.5794000 50.42000 0.7079000 51.42000 0.9174000 -0.9974000     1.159000  
1 1 1 16 22 5  o 18.00000 1.092000  13.11000 1.614000  22.90000 1.471000  -9.788000      2.184000  
1 1 1 16 22 6  o 30.43000 0.5768000 30.11000 0.7100000 30.76000 0.9093000 -0.6442000     1.154000  
1 1 1 16 22 7  o 16.74000 1.011000  16.14000 1.484000  17.35000 1.372000  -1.206000      2.021000  
1 1 1 16 22 8  o 61.34000 0.6276000 61.38000 0.7728000 61.30000 0.9892000 0.7659000E-01  1.255000  
1 1 1 16 22 9  o 35.46000 0.6992000 31.36000 0.8405000 39.57000 1.118000  -8.210000      1.398000  
1 1 1 16 22 10 o 21.60000 0.7344000 21.43000 0.9484000 21.77000 1.121000  -0.3407000     1.469000  
1 1 1 16 22 11 o 25.47000 0.7241000 23.99000 1.076000  26.95000 0.9695000 -2.963000      1.448000  
1 1 1 16 22 12 o 8.600000 1.700000  8.336000 2.367000  8.865000 2.441000  -0.5289000     3.400000  
1 1 1 16 22 13 o 43.15000 0.5954000 42.88000 0.8029000 43.43000 0.8794000 -0.5512000     1.191000  
1 1 1 16 22 14 o 32.39000 0.6893000 32.78000 0.8535000 31.99000 1.083000  0.7970000      1.379000  
1 1 1 16 22 15 o 30.79000 0.6678000 29.99000 0.7566000 31.59000 1.101000  -1.596000      1.336000  
1 1 1 16 22 16 o 22.15000 0.7978000 21.31000 1.112000  23.00000 1.144000  -1.697000      1.596000  
1 1 1 16 22 17 o 18.01000 0.9968000 17.48000 1.498000  18.55000 1.315000  -1.068000      1.994000  
1 1 1 16 22 18 o 26.24000 0.6601000 26.65000 0.8261000 25.84000 1.030000  0.8126000      1.320000  
1 1 1 16 22 19 o 37.79000 0.6424000 37.43000 0.7295000 38.16000 1.058000  -0.7317000     1.285000  
1 1 1 16 22 20 o 41.42000 0.6601000 41.22000 0.8048000 41.62000 1.047000  -0.3930000     1.320000  
1 1 1 16 22 21 o 5.938000 1.658000  6.587000 2.393000  5.289000 2.296000  1.297000       3.317000  
1 1 1 16 22 22 o 35.29000 0.6027000 34.59000 0.8182000 35.99000 0.8851000 -1.402000      1.205000  
1 1 1 16 22 23 o 15.59000 1.016000  15.92000 1.359000  15.26000 1.512000  0.6667000      2.033000  
1 1 1 16 22 24 o 43.70000 0.6043000 43.87000 0.8186000 43.53000 0.8892000 0.3420000      1.209000  
1 1 1 16 22 25 o 28.48000 0.7330000 27.57000 0.9256000 29.39000 1.137000  -1.818000      1.466000  
1 1 1 16 22 26 o 8.876000 1.769000  9.314000 2.261000  8.438000 2.722000  0.8754000      3.539000  
1 1 1 16 22 27 o 5.087000 1.604000  4.556000 2.085000  5.617000 2.436000  -1.061000      3.207000  
1 1 1 16 22 28 o 17.69000 1.102000  19.19000 1.429000  16.19000 1.678000  3.000000       2.204000  
1 1 1 16 22 29 o 35.07000 0.9048000 35.66000 1.460000  34.48000 1.069000  1.173000       1.810000  
1 1 1 16 22 30 o 19.85000 1.232000  20.46000 1.988000  19.23000 1.455000  1.231000       2.464000  
1 1 1 16 22 31 o 37.61000 1.416000  ?        ?         37.61000 1.416000  ?              ?         
1 1 1 16 22 32 o 23.55000 1.641000  ?        ?         23.55000 1.641000  ?              ?         
1 1 1 16 23 0  o 43.09000 0.7400000 43.09000 0.7400000 43.09000 0.7400000 0.000000       0.000000  
1 1 1 16 23 1  o 13.52000 1.372000  9.009000 2.422000  18.04000 1.290000  -9.029000      2.745000  
1 1 1 16 23 2  o 22.14000 0.7615000 23.46000 0.9780000 20.82000 1.168000  2.644000       1.523000  
1 1 1 16 23 3  o 46.95000 0.5884000 47.72000 0.9106000 46.17000 0.7454000 1.543000       1.177000  
1 1 1 16 23 4  o 22.07000 0.9659000 17.35000 1.386000  26.80000 1.346000  -9.450000      1.932000  
1 1 1 16 23 5  o 35.16000 0.6058000 35.06000 0.8224000 35.26000 0.8897000 -0.2027000     1.212000  
1 1 1 16 23 6  o 17.94000 0.8753000 15.47000 1.290000  20.41000 1.184000  -4.944000      1.751000  
1 1 1 16 23 7  o 59.14000 0.6189000 59.07000 0.7608000 59.21000 0.9763000 -0.1389000     1.238000  
1 1 1 16 23 8  o 16.95000 1.253000  11.84000 2.011000  22.07000 1.497000  -10.23000      2.507000  
1 1 1 16 23 9  o 17.95000 0.8945000 18.77000 1.092000  17.13000 1.417000  1.638000       1.789000  
1 1 1 16 23 10 o 17.13000 1.008000  16.62000 1.491000  17.63000 1.356000  -1.006000      2.016000  
1 1 1 16 23 11 o 14.76000 1.100000  14.89000 1.502000  14.62000 1.609000  0.2791000      2.201000  
1 1 1 16 23 12 o 24.10000 0.7371000 24.14000 1.012000  24.06000 1.072000  0.8380000E-01  1.474000  
1 1 1 16 23 13 o 27.48000 0.7484000 27.20000 0.9353000 27.76000 1.169000  -0.5521000     1.497000  
1 1 1 16 23 14 o 20.84000 0.8493000 20.53000 0.9545000 21.16000 1.405000  -0.6297000     1.699000  
1 1 1 16 23 15 o 22.47000 0.7379000 22.75000 0.8830000 22.19000 1.183000  0.5554000      1.476000  
1 1 1 16 23 16 o 45.25000 0.5682000 45.17000 0.7003000 45.33000 0.8951000 -0.1584000     1.136000  
1 1 1 16 23 17 o 6.051000 1.644000  5.746000 2.186000  6.356000 2.456000  -0.6102000     3.288000  
1 1 1 16 23 18 o 31.25000 0.5898000 31.25000 0.7324000 31.25000 0.9246000 0.1623000E-02  1.180000  
1 1 1 16 23 19 o 20.85000 0.7750000 21.13000 0.9668000 20.57000 1.212000  0.5599000      1.550000  
1 1 1 16 23 20 o 32.30000 0.7627000 32.47000 1.214000  32.14000 0.9231000 0.3319000      1.525000  
1 1 1 16 23 21 o 17.51000 0.9728000 17.08000 1.385000  17.94000 1.366000  -0.8573000     1.946000  
1 1 1 16 23 22 o 25.41000 0.6916000 24.78000 0.9394000 26.05000 1.015000  -1.268000      1.383000  
1 1 1 16 23 23 o 29.88000 0.8644000 30.05000 0.8919000 29.71000 1.481000  0.3383000      1.729000  
1 1 1 16 23 24 o 6.959000 1.765000  7.884000 2.458000  6.034000 2.535000  1.851000       3.531000  
1 1 1 16 23 25 o 10.67000 1.653000  11.05000 2.041000  10.29000 2.601000  0.7620000      3.306000  
1 1 1 16 23 26 o 8.075000 1.841000  8.550000 2.468000  7.600000 2.733000  0.9507000      3.682000  
1 1 1 16 23 27 f 23.36000 0.8914000 22.07000 1.290000  24.66000 1.231000  -2.584000      1.783000  
1 1 1 16 23 28 o 30.71000 0.9397000 30.69000 1.522000  30.73000 1.103000  -0.3816000E-01 1.879000  
1 1 1 16 23 29 o 24.45000 1.240000  ?        ?         24.45000 1.240000  ?              ?         
1 1 1 16 24 0  o 26.51000 1.206000  26.51000 1.206000  26.51000 1.206000  0.000000       0.000000  
1 1 1 16 24 1  o 41.23000 0.5313000 41.73000 0.7558000 40.73000 0.7469000 1.005000       1.063000  
1 1 1 16 24 2  o 32.92000 0.6603000 33.20000 0.9433000 32.64000 0.9242000 0.5573000      1.321000  
1 1 1 16 24 3  o 44.07000 0.5347000 44.66000 0.7611000 43.47000 0.7512000 1.189000       1.069000  
1 1 1 16 24 4  o 19.46000 0.9183000 20.82000 1.234000  18.11000 1.360000  2.713000       1.837000  
1 1 1 16 24 5  o 38.68000 0.5286000 39.11000 0.7530000 38.24000 0.7420000 0.8784000      1.057000  
1 1 1 16 24 6  f 21.02000 0.7716000 19.98000 1.040000  22.06000 1.140000  -2.079000      1.543000  
1 1 1 16 24 7  o 27.73000 0.7230000 26.56000 1.076000  28.89000 0.9657000 -2.328000      1.446000  
1 1 1 16 24 8  o 22.56000 0.7520000 22.15000 1.013000  22.97000 1.112000  -0.8238000     1.504000  
1 1 1 16 24 9  o 25.26000 0.7172000 24.77000 0.9885000 25.75000 1.039000  -0.9771000     1.434000  
1 1 1 16 24 10 o 34.62000 0.6987000 34.99000 1.058000  34.25000 0.9135000 0.7419000      1.397000  
1 1 1 16 24 11 o 20.08000 0.8412000 20.22000 1.140000  19.94000 1.237000  0.2799000      1.682000  
1 1 1 16 24 12 o 33.55000 0.7149000 34.00000 0.9323000 33.10000 1.084000  0.9076000      1.430000  
1 1 1 16 24 13 o 20.65000 0.8416000 20.98000 0.9196000 20.32000 1.410000  0.6548000      1.683000  
1 1 1 16 24 14 o 14.95000 1.026000  16.26000 1.113000  13.64000 1.724000  2.626000       2.052000  
1 1 1 16 24 15 o 5.873000 1.556000  6.867000 2.211000  4.879000 2.190000  1.988000       3.112000  
1 1 1 16 24 16 o 7.897000 1.552000  5.544000 2.154000  10.25000 2.235000  -4.706000      3.104000  
1 1 1 16 24 17 o 24.57000 0.6721000 24.97000 0.8125000 24.17000 1.071000  0.8005000      1.344000  
1 1 1 16 24 18 o 17.17000 0.9142000 18.29000 1.053000  16.05000 1.495000  2.240000       1.828000  
1 1 1 16 24 19 o 5.238000 1.555000  5.824000 2.256000  4.653000 2.141000  1.170000       3.110000  
1 1 1 16 24 20 o 28.85000 0.7238000 29.46000 0.8414000 28.23000 1.178000  1.237000       1.448000  
1 1 1 16 24 21 o 9.004000 1.773000  10.05000 2.173000  7.959000 2.801000  2.091000       3.545000  
1 1 1 16 24 22 o 38.80000 0.6861000 38.41000 0.8251000 39.19000 1.096000  -0.7786000     1.372000  
1 1 1 16 24 23 o 15.40000 1.367000  16.34000 1.885000  14.47000 1.981000  1.869000       2.734000  
1 1 1 16 24 24 o 15.38000 1.557000  14.22000 2.564000  16.54000 1.766000  -2.326000      3.114000  
1 1 1 16 24 25 o 27.44000 0.7726000 27.20000 1.010000  27.68000 1.169000  -0.4777000     1.545000  
1 1 1 16 24 26 o 38.37000 1.163000  39.20000 1.474000  37.54000 1.799000  1.663000       2.326000  
1 1 1 16 24 27 o 21.38000 1.998000  21.38000 1.998000  ?        ?         ?              ?         
1 1 1 16 24 28 o 34.83000 1.819000  ?        ?         34.83000 1.819000  ?              ?         
1 1 1 16 25 0  o 57.56000 0.8294000 57.56000 0.8294000 57.56000 0.8294000 0.000000       0.000000  
1 1 1 16 25 1  f 11.63000 1.415000  10.73000 2.245000  12.53000 1.723000  -1.803000      2.830000  
1 1 1 16 25 2  o 24.48000 0.6185000 24.15000 0.8814000 24.81000 0.8680000 -0.6519000     1.237000  
1 1 1 16 25 3  o 7.100000 1.590000  7.696000 2.234000  6.503000 2.264000  1.194000       3.181000  
1 1 1 16 25 4  o 12.97000 1.036000  13.04000 1.462000  12.91000 1.468000  0.1302000      2.072000  
1 1 1 16 25 5  o 22.38000 0.6851000 22.72000 1.009000  22.04000 0.9269000 0.6863000      1.370000  
1 1 1 16 25 6  o 13.07000 1.083000  13.09000 1.602000  13.05000 1.459000  0.4279000E-01  2.167000  
1 1 1 16 25 7  o 8.372000 1.623000  9.469000 2.313000  7.276000 2.277000  2.193000       3.246000  
1 1 1 16 25 8  o 15.50000 1.007000  15.61000 1.581000  15.40000 1.247000  0.2155000      2.014000  
1 1 1 16 25 9  o 39.96000 0.7095000 41.27000 1.203000  38.65000 0.7519000 2.619000       1.419000  
1 1 1 16 25 10 o 22.78000 0.8198000 23.57000 1.141000  21.98000 1.178000  1.595000       1.640000  
1 1 1 16 25 11 o 28.05000 0.7040000 28.78000 0.8168000 27.32000 1.147000  1.463000       1.408000  
1 1 1 16 25 12 o 10.99000 1.590000  9.789000 2.216000  12.19000 2.281000  -2.404000      3.180000  
1 1 1 16 25 13 o 38.26000 0.5646000 37.90000 0.7010000 38.63000 0.8854000 -0.7335000     1.129000  
1 1 1 16 25 14 o 18.26000 0.8386000 17.28000 1.097000  19.23000 1.269000  -1.946000      1.677000  
1 1 1 16 25 15 o 6.832000 1.649000  5.160000 2.106000  8.503000 2.538000  -3.343000      3.299000  
1 1 1 16 25 16 f 5.756000 1.623000  5.642000 2.170000  5.871000 2.415000  -0.2287000     3.247000  
1 1 1 16 25 17 o 7.646000 1.654000  8.060000 2.129000  7.232000 2.533000  0.8274000      3.308000  
1 1 1 16 25 18 o 17.17000 1.017000  16.35000 1.162000  17.99000 1.669000  -1.640000      2.034000  
1 1 1 16 25 19 o 27.47000 0.7624000 26.65000 0.8844000 28.28000 1.242000  -1.625000      1.525000  
1 1 1 16 25 20 o 26.78000 0.7885000 27.30000 0.9272000 26.26000 1.276000  1.046000       1.577000  
1 1 1 16 25 21 o 17.42000 1.090000  17.38000 1.287000  17.47000 1.760000  -0.8712000E-01 2.180000  
1 1 1 16 25 22 o 30.67000 0.7423000 30.48000 0.9263000 30.85000 1.160000  -0.3690000     1.485000  
1 1 1 16 25 23 o 15.80000 1.212000  15.64000 1.594000  15.96000 1.827000  -0.3174000     2.424000  
1 1 1 16 25 24 o 32.50000 1.051000  32.14000 1.080000  32.86000 1.804000  -0.7140000     2.103000  
1 1 1 16 25 25 o 18.97000 1.913000  22.70000 1.912000  15.25000 3.314000  7.452000       3.826000  
1 1 1 16 25 26 o 31.93000 1.246000  32.19000 1.624000  31.68000 1.891000  0.5034000      2.493000  
1 1 1 16 26 0  o 4.954000 2.682000  4.954000 2.682000  4.954000 2.682000  0.000000       0.000000  
1 1 1 16 26 1  f 13.73000 1.011000  14.09000 1.385000  13.37000 1.472000  0.7182000      2.021000  
1 1 1 16 26 2  f 18.28000 0.7774000 17.98000 1.111000  18.57000 1.088000  -0.5892000     1.555000  
1 1 1 16 26 3  o 14.97000 0.9147000 15.24000 1.274000  14.70000 1.313000  0.5436000      1.829000  
1 1 1 16 26 4  o 22.24000 0.6955000 23.48000 0.9908000 21.01000 0.9763000 2.467000       1.391000  
1 1 1 16 26 5  o 17.79000 0.8185000 19.04000 1.149000  16.54000 1.166000  2.496000       1.637000  
1 1 1 16 26 6  o 21.82000 0.7601000 21.97000 1.183000  21.67000 0.9544000 0.2919000      1.520000  
1 1 1 16 26 7  o 22.37000 0.9469000 24.35000 1.600000  20.38000 1.014000  3.967000       1.894000  
1 1 1 16 26 8  o 42.90000 0.6456000 42.57000 0.9388000 43.24000 0.8865000 -0.6608000     1.291000  
1 1 1 16 26 9  o 29.71000 0.6957000 29.83000 1.045000  29.59000 0.9190000 0.2389000      1.391000  
1 1 1 16 26 10 o 44.87000 0.5785000 45.76000 0.7758000 43.98000 0.8584000 1.788000       1.157000  
1 1 1 16 26 11 o 32.40000 0.5608000 32.93000 0.7878000 31.87000 0.7982000 1.058000       1.122000  
1 1 1 16 26 12 o 26.90000 0.6040000 26.17000 0.8610000 27.63000 0.8472000 -1.469000      1.208000  
1 1 1 16 26 13 o 9.092000 1.615000  10.26000 1.927000  7.921000 2.593000  2.343000       3.231000  
1 1 1 16 26 14 o 21.48000 0.7657000 20.18000 1.013000  22.78000 1.148000  -2.604000      1.531000  
1 1 1 16 26 15 o 25.12000 0.6822000 24.68000 0.8480000 25.56000 1.069000  -0.8872000     1.364000  
1 1 1 16 26 16 o 26.09000 0.7873000 26.01000 0.8353000 26.17000 1.335000  -0.1581000     1.575000  
1 1 1 16 26 17 o 16.41000 1.135000  16.87000 1.173000  15.95000 1.944000  0.9241000      2.270000  
1 1 1 16 26 18 o 10.28000 1.719000  10.78000 1.933000  9.778000 2.842000  0.9993000      3.437000  
1 1 1 16 26 19 o 14.37000 1.303000  13.12000 1.661000  15.62000 2.009000  -2.501000      2.606000  
1 1 1 16 26 20 o 11.65000 1.590000  11.57000 1.902000  11.74000 2.549000  -0.1779000     3.181000  
1 1 1 16 26 21 o 5.645000 1.722000  5.452000 2.293000  5.838000 2.570000  -0.3860000     3.444000  
1 1 1 16 26 22 o 16.42000 1.753000  16.64000 1.392000  16.20000 3.218000  0.4354000      3.506000  
1 1 1 16 26 23 o 18.37000 1.566000  16.94000 1.557000  19.81000 2.716000  -2.876000      3.131000  
1 1 1 16 26 24 o 20.68000 1.567000  20.28000 1.834000  21.08000 2.541000  -0.7997000     3.134000  
1 1 1 16 26 25 o 19.00000 2.760000  ?        ?         19.00000 2.760000  ?              ?         
1 1 1 16 27 0  o 30.04000 0.8246000 30.04000 0.8246000 30.04000 0.8246000 0.000000       0.000000  
1 1 1 16 27 1  o 23.97000 0.6514000 23.05000 0.9434000 24.89000 0.8986000 -1.840000      1.303000  
1 1 1 16 27 2  o 11.89000 1.223000  10.36000 1.934000  13.41000 1.498000  -3.050000      2.446000  
1 1 1 16 27 3  o 5.969000 1.603000  7.215000 2.444000  4.723000 2.076000  2.493000       3.206000  
1 1 1 16 27 4  o 12.22000 1.227000  12.85000 1.742000  11.59000 1.729000  1.261000       2.454000  
1 1 1 16 27 5  o 7.157000 1.747000  7.984000 2.628000  6.331000 2.304000  1.653000       3.495000  
1 1 1 16 27 6  o 14.68000 1.456000  14.51000 2.591000  14.85000 1.329000  -0.3414000     2.912000  
1 1 1 16 27 7  o 22.98000 0.7710000 22.80000 1.234000  23.16000 0.9249000 -0.3593000     1.542000  
1 1 1 16 27 8  f 13.65000 1.117000  13.75000 1.519000  13.56000 1.637000  0.1973000      2.233000  
1 1 1 16 27 9  o 18.24000 0.8668000 19.43000 1.088000  17.04000 1.350000  2.390000       1.734000  
1 1 1 16 27 10 o 14.24000 1.029000  15.14000 1.359000  13.34000 1.545000  1.808000       2.058000  
1 1 1 16 27 11 o 29.78000 0.5800000 30.04000 0.8246000 29.51000 0.8160000 0.5304000      1.160000  
1 1 1 16 27 12 o 16.92000 0.8678000 16.82000 1.236000  17.02000 1.218000  -0.2012000     1.736000  
1 1 1 16 27 13 o 40.66000 0.5999000 41.64000 0.7808000 39.67000 0.9110000 1.974000       1.200000  
1 1 1 16 27 14 o 25.85000 0.7090000 26.35000 0.9018000 25.34000 1.094000  1.008000       1.418000  
1 1 1 16 27 15 o 16.14000 1.015000  16.23000 1.278000  16.06000 1.576000  0.1670000      2.029000  
1 1 1 16 27 16 o 18.36000 0.9095000 18.77000 1.128000  17.96000 1.427000  0.8037000      1.819000  
1 1 1 16 27 17 o 19.26000 0.9886000 19.23000 1.105000  19.30000 1.640000  -0.7028000E-01 1.977000  
1 1 1 16 27 18 o 14.89000 1.329000  13.99000 1.631000  15.80000 2.097000  -1.809000      2.657000  
1 1 1 16 27 19 o 33.70000 0.7648000 33.57000 0.8799000 33.84000 1.251000  -0.2655000     1.530000  
1 1 1 16 27 20 o 23.37000 1.352000  24.59000 1.017000  22.16000 2.506000  2.433000       2.704000  
1 1 1 16 27 21 o 12.79000 2.064000  13.39000 1.744000  12.20000 3.741000  1.183000       4.128000  
1 1 1 16 27 22 o 24.74000 1.384000  26.42000 1.555000  23.06000 2.290000  3.364000       2.768000  
1 1 1 16 27 23 o 18.79000 1.644000  18.58000 1.936000  19.00000 2.658000  -0.4211000     3.289000  
1 1 1 16 27 24 o 7.584000 3.297000  ?        ?         7.584000 3.297000  ?              ?         
1 1 1 16 28 0  o 15.04000 1.409000  15.04000 1.409000  15.04000 1.409000  0.000000       0.000000  
1 1 1 16 28 1  o 25.48000 0.6778000 24.72000 1.033000  26.24000 0.8780000 -1.518000      1.356000  
1 1 1 16 28 2  f 19.39000 0.8165000 19.90000 1.211000  18.87000 1.096000  1.029000       1.633000  
1 1 1 16 28 3  o 15.56000 1.008000  14.86000 1.593000  16.26000 1.234000  -1.396000      2.015000  
1 1 1 16 28 4  o 20.27000 0.8588000 20.73000 1.339000  19.81000 1.076000  0.9155000      1.718000  
1 1 1 16 28 5  o 10.70000 1.824000  11.21000 3.059000  10.19000 1.988000  1.024000       3.648000  
1 1 1 16 28 6  o 29.04000 0.6712000 29.32000 1.041000  28.75000 0.8483000 0.5750000      1.342000  
1 1 1 16 28 7  o 13.89000 1.246000  15.30000 1.368000  12.48000 2.084000  2.824000       2.493000  
1 1 1 16 28 8  o 6.460000 1.686000  6.328000 2.349000  6.593000 2.421000  -0.2653000     3.373000  
1 1 1 16 28 9  o 10.62000 1.504000  9.785000 2.081000  11.46000 2.173000  -1.676000      3.008000  
1 1 1 16 28 10 o 16.64000 0.9795000 15.11000 1.373000  18.16000 1.398000  -3.049000      1.959000  
1 1 1 16 28 11 o 24.47000 0.7300000 25.07000 0.9178000 23.87000 1.135000  1.196000       1.460000  
1 1 1 16 28 12 o 20.86000 0.8255000 20.16000 1.099000  21.56000 1.232000  -1.406000      1.651000  
1 1 1 16 28 13 o 16.37000 1.060000  17.58000 1.212000  15.17000 1.740000  2.414000       2.121000  
1 1 1 16 28 14 o 4.759000 1.527000  4.594000 2.067000  4.923000 2.249000  -0.3284000     3.055000  
1 1 1 16 28 15 o 33.02000 0.6358000 33.30000 0.8070000 32.73000 0.9826000 0.5750000      1.272000  
1 1 1 16 28 16 o 14.48000 1.180000  14.03000 1.552000  14.92000 1.778000  -0.8961000     2.360000  
1 1 1 16 28 17 o 21.90000 0.8285000 23.01000 1.007000  20.79000 1.316000  2.212000       1.657000  
1 1 1 16 28 18 o 10.37000 2.135000  9.287000 2.366000  11.45000 3.555000  -2.161000      4.270000  
1 1 1 16 28 19 o 19.96000 1.093000  21.55000 1.138000  18.38000 1.866000  3.169000       2.186000  
1 1 1 16 28 20 o 6.656000 2.024000  6.075000 2.490000  7.236000 3.191000  -1.161000      4.047000  
1 1 1 16 28 21 o 8.632000 2.155000  10.45000 3.008000  6.810000 3.086000  3.645000       4.310000  
1 1 1 16 28 22 o 13.04000 3.478000  ?        ?         13.04000 3.478000  ?              ?         
1 1 1 16 29 0  o 8.515000 3.220000  8.515000 3.220000  8.515000 3.220000  0.000000       0.000000  
1 1 1 16 29 1  o 35.90000 0.5948000 36.07000 0.8944000 35.73000 0.7844000 0.3432000      1.190000  
1 1 1 16 29 2  o 22.54000 0.7110000 22.00000 1.050000  23.09000 0.9594000 -1.097000      1.422000  
1 1 1 16 29 3  o 8.374000 1.921000  8.026000 3.081000  8.721000 2.295000  -0.6955000     3.841000  
1 1 1 16 29 4  o 12.28000 1.728000  13.17000 2.884000  11.40000 1.904000  1.773000       3.456000  
1 1 1 16 29 5  o 18.39000 0.9107000 17.71000 1.286000  19.07000 1.290000  -1.357000      1.821000  
1 1 1 16 29 6  o 5.549000 1.704000  4.571000 2.070000  6.526000 2.707000  -1.955000      3.408000  
1 1 1 16 29 7  o 19.08000 0.9219000 19.19000 1.151000  18.96000 1.440000  0.2308000      1.844000  
1 1 1 16 29 8  o 41.67000 0.6139000 41.82000 0.7946000 41.53000 0.9360000 0.2925000      1.228000  
1 1 1 16 29 9  o 24.04000 0.7613000 22.51000 1.020000  25.58000 1.130000  -3.071000      1.523000  
1 1 1 16 29 10 o 9.952000 1.652000  9.587000 2.205000  10.32000 2.460000  -0.7298000     3.303000  
1 1 1 16 29 11 o 17.67000 0.9984000 19.46000 1.131000  15.89000 1.646000  3.572000       1.997000  
1 1 1 16 29 12 o 13.45000 1.275000  13.90000 1.541000  13.00000 2.031000  0.8920000      2.550000  
1 1 1 16 29 13 o 22.26000 0.8259000 22.26000 1.097000  22.26000 1.235000  -0.6966000E-02 1.652000  
1 1 1 16 29 14 o 25.83000 0.7259000 25.41000 0.9330000 26.25000 1.112000  -0.8395000     1.452000  
1 1 1 16 29 15 o 28.42000 0.8321000 29.99000 0.9137000 26.85000 1.391000  3.133000       1.664000  
1 1 1 16 29 16 o 21.49000 0.9941000 20.72000 1.173000  22.26000 1.605000  -1.542000      1.988000  
1 1 1 16 29 17 o 9.150000 2.066000  9.631000 2.317000  8.669000 3.420000  0.9615000      4.131000  
1 1 1 16 29 18 o 17.59000 1.480000  17.24000 1.328000  17.94000 2.646000  -0.7080000     2.960000  
1 1 1 16 29 19 f 18.61000 1.550000  19.44000 1.407000  17.78000 2.762000  1.665000       3.100000  
1 1 1 16 29 20 o 12.59000 2.244000  12.89000 2.856000  12.28000 3.461000  0.6138000      4.487000  
1 1 1 16 29 21 o 7.867000 3.305000  ?        ?         7.867000 3.305000  ?              ?         
1 1 1 16 30 0  o 2.971000 2.066000  2.971000 2.066000  2.971000 2.066000  0.000000       0.000000  
1 1 1 16 30 1  o 4.686000 1.499000  4.567000 2.077000  4.804000 2.162000  -0.2362000     2.998000  
1 1 1 16 30 2  o 13.76000 1.746000  15.07000 2.569000  12.45000 2.365000  2.622000       3.492000  
1 1 1 16 30 3  o 13.13000 1.460000  13.96000 2.036000  12.30000 2.093000  1.659000       2.920000  
1 1 1 16 30 4  o 5.734000 1.724000  5.609000 2.302000  5.859000 2.567000  -0.2491000     3.448000  
1 1 1 16 30 5  o 15.04000 1.266000  15.31000 1.377000  14.77000 2.125000  0.5376000      2.533000  
1 1 1 16 30 6  o 18.04000 0.9845000 19.42000 1.144000  16.66000 1.602000  2.763000       1.969000  
1 1 1 16 30 7  o 6.550000 1.759000  6.149000 2.341000  6.951000 2.627000  -0.8016000     3.518000  
1 1 1 16 30 8  f 5.791000 1.634000  4.167000 1.946000  7.414000 2.625000  -3.247000      3.267000  
1 1 1 16 30 9  o 16.92000 1.028000  17.39000 1.261000  16.45000 1.624000  0.9420000      2.056000  
1 1 1 16 30 10 o 31.60000 0.6602000 31.61000 0.8382000 31.60000 1.020000  0.8379000E-02  1.320000  
1 1 1 16 30 11 o 31.53000 0.6675000 32.56000 0.8350000 30.51000 1.042000  2.049000       1.335000  
1 1 1 16 30 12 o 19.74000 0.9261000 18.70000 1.285000  20.78000 1.333000  -2.083000      1.852000  
1 1 1 16 30 13 o 15.54000 1.138000  14.68000 1.576000  16.40000 1.644000  -1.721000      2.277000  
1 1 1 16 30 14 o 9.799000 2.004000  11.16000 2.055000  8.434000 3.441000  2.729000       4.008000  
1 1 1 16 30 15 o 6.987000 2.050000  6.078000 2.401000  7.895000 3.323000  -1.817000      4.100000  
1 1 1 16 30 16 o 8.336000 2.127000  5.597000 2.330000  11.07000 3.559000  -5.477000      4.254000  
1 1 1 16 30 17 o 19.94000 1.413000  20.97000 1.312000  18.90000 2.504000  2.071000       2.827000  
1 1 1 16 30 18 o 16.57000 1.784000  16.93000 2.173000  16.21000 2.830000  0.7221000      3.568000  
1 1 1 16 30 19 o 15.17000 3.073000  ?        ?         15.17000 3.073000  ?              ?         
1 1 1 16 30 20 o 15.13000 3.030000  ?        ?         15.13000 3.030000  ?              ?         
1 1 1 16 31 0  f 15.51000 2.524000  15.51000 2.524000  15.51000 2.524000  0.000000       0.000000  
1 1 1 16 31 1  o 29.75000 0.9431000 29.12000 1.409000  30.37000 1.254000  -1.248000      1.886000  
1 1 1 16 31 2  o 17.30000 1.442000  17.04000 2.167000  17.57000 1.904000  -0.5339000     2.885000  
1 1 1 16 31 3  o 21.69000 1.161000  22.91000 1.000000  20.48000 2.096000  2.428000       2.323000  
1 1 1 16 31 4  o 12.67000 1.576000  14.23000 1.501000  11.10000 2.772000  3.129000       3.153000  
1 1 1 16 31 5  o 20.67000 0.8440000 20.32000 1.093000  21.03000 1.286000  -0.7098000     1.688000  
1 1 1 16 31 6  o 20.92000 0.8454000 21.98000 1.015000  19.85000 1.352000  2.133000       1.691000  
1 1 1 16 31 7  o 13.58000 1.247000  14.07000 1.510000  13.10000 1.986000  0.9716000      2.495000  
1 1 1 16 31 8  o 27.94000 0.7208000 28.23000 0.9538000 27.64000 1.081000  0.5868000      1.442000  
1 1 1 16 31 9  o 10.34000 1.669000  9.258000 2.385000  11.42000 2.334000  -2.166000      3.337000  
1 1 1 16 31 10 o 6.322000 1.778000  5.842000 2.381000  6.803000 2.640000  -0.9610000     3.555000  
1 1 1 16 31 11 o 15.28000 1.730000  15.63000 1.439000  14.93000 3.147000  0.6969000      3.460000  
1 1 1 16 31 12 o 5.932000 1.902000  4.470000 2.062000  7.394000 3.196000  -2.924000      3.803000  
1 1 1 16 31 13 o 8.355000 2.008000  9.111000 2.378000  7.598000 3.237000  1.513000       4.017000  
1 1 1 16 31 14 o 12.45000 1.946000  14.75000 1.536000  10.14000 3.575000  4.609000       3.891000  
1 1 1 16 31 15 o 18.02000 1.451000  17.97000 1.268000  18.08000 2.611000  -0.1100000     2.903000  
1 1 1 16 31 16 o 7.627000 2.110000  7.196000 2.604000  8.058000 3.320000  -0.8615000     4.220000  
1 1 1 16 31 17 o 5.888000 1.926000  5.724000 2.617000  6.052000 2.825000  -0.3275000     3.851000  
1 1 1 16 31 18 o 13.75000 3.108000  ?        ?         13.75000 3.108000  ?              ?         
1 1 1 16 32 0  o 4.789000 3.060000  4.789000 3.060000  4.789000 3.060000  0.000000       0.000000  
1 1 1 16 32 1  o 6.182000 1.856000  5.207000 2.342000  7.157000 2.879000  -1.950000      3.711000  
1 1 1 16 32 2  o 7.292000 1.820000  9.108000 2.667000  5.476000 2.478000  3.631000       3.641000  
1 1 1 16 32 3  o 18.04000 1.470000  18.35000 1.436000  17.73000 2.565000  0.6195000      2.939000  
1 1 1 16 32 4  f 5.984000 1.836000  5.207000 2.322000  6.761000 2.843000  -1.554000      3.671000  
1 1 1 16 32 5  o 10.21000 1.871000  9.636000 2.872000  10.78000 2.397000  -1.143000      3.741000  
1 1 1 16 32 6  o 21.83000 0.9578000 22.89000 1.404000  20.76000 1.303000  2.137000       1.916000  
1 1 1 16 32 7  o 20.30000 1.364000  19.01000 1.305000  21.59000 2.395000  -2.582000      2.728000  
1 1 1 16 32 8  o 18.51000 1.592000  19.56000 1.248000  17.47000 2.929000  2.090000       3.184000  
1 1 1 16 32 9  o 10.48000 2.163000  8.985000 2.417000  11.97000 3.588000  -2.987000      4.326000  
1 1 1 16 32 10 o 6.054000 1.890000  5.746000 2.365000  6.362000 2.948000  -0.6155000     3.780000  
1 1 1 16 32 11 o 8.269000 2.121000  7.781000 2.504000  8.756000 3.425000  -0.9751000     4.242000  
1 1 1 16 32 12 o 15.13000 1.775000  16.47000 1.376000  13.79000 3.272000  2.674000       3.549000  
1 1 1 16 32 13 o 20.93000 1.329000  22.70000 1.074000  19.16000 2.430000  3.535000       2.657000  
1 1 1 16 32 14 o 12.41000 1.959000  11.99000 2.223000  12.84000 3.226000  -0.8502000     3.918000  
1 1 1 16 32 15 o 10.56000 1.983000  12.22000 2.054000  8.901000 3.393000  3.315000       3.966000  
1 1 1 16 32 16 o 10.42000 3.426000  ?        ?         10.42000 3.426000  ?              ?         
1 1 1 16 32 17 o 15.76000 2.819000  ?        ?         15.76000 2.819000  ?              ?         
1 1 1 16 33 0  o 5.128000 2.929000  5.128000 2.929000  5.128000 2.929000  0.000000       0.000000  
1 1 1 16 33 1  o 6.467000 1.930000  5.820000 2.517000  7.114000 2.926000  -1.293000      3.859000  
1 1 1 16 33 2  o 14.02000 1.735000  18.22000 1.618000  9.814000 3.070000  8.404000       3.470000  
1 1 1 16 33 3  f 10.38000 2.330000  7.971000 2.818000  12.80000 3.711000  -4.827000      4.660000  
1 1 1 16 33 4  o 14.02000 2.075000  15.41000 1.943000  12.64000 3.667000  2.770000       4.150000  
1 1 1 16 33 5  o 15.72000 1.841000  14.00000 2.213000  17.43000 2.942000  -3.430000      3.682000  
1 1 1 16 33 6  o 11.23000 2.190000  11.79000 2.624000  10.67000 3.508000  1.126000       4.381000  
1 1 1 16 33 7  o 22.37000 1.278000  22.15000 1.452000  22.59000 2.104000  -0.4364000     2.557000  
1 1 1 16 33 8  o 13.81000 1.916000  12.68000 2.358000  14.94000 3.020000  -2.260000      3.831000  
1 1 1 16 33 9  o 6.942000 2.073000  5.803000 2.530000  8.081000 3.284000  -2.278000      4.146000  
1 1 1 16 33 10 o 20.32000 1.377000  21.00000 1.470000  19.64000 2.329000  1.364000       2.754000  
1 1 1 16 33 11 f 6.714000 1.988000  7.173000 2.769000  6.254000 2.854000  0.9189000      3.976000  
1 1 1 16 33 12 o 10.82000 2.175000  9.946000 2.741000  11.69000 3.378000  -1.744000      4.350000  
1 1 1 16 33 13 o 9.077000 2.377000  8.871000 3.320000  9.282000 3.402000  -0.4103000     4.753000  
1 1 1 16 33 14 o 8.985000 2.359000  7.909000 3.239000  10.06000 3.430000  -2.153000      4.718000  
1 1 1 16 33 15 o 6.350000 2.895000  ?        ?         6.350000 2.895000  ?              ?         
1 1 1 16 34 2  o 9.208000 2.724000  9.208000 2.724000  ?        ?         ?              ?         
1 1 1 16 34 3  o 5.684000 2.490000  5.684000 2.490000  ?        ?         ?              ?         
1 1 1 16 34 4  o 5.741000 2.508000  5.741000 2.508000  ?        ?         ?              ?         
1 1 1 16 34 5  o 10.99000 2.262000  10.10000 2.715000  11.87000 3.618000  -1.764000      4.523000  
1 1 1 16 34 6  o 7.185000 2.047000  7.874000 2.848000  6.496000 2.940000  1.378000       4.094000  
1 1 1 16 34 7  o 6.399000 1.985000  5.209000 2.403000  7.589000 3.161000  -2.380000      3.971000  
1 1 1 16 34 8  o 9.983000 2.214000  8.786000 2.904000  11.18000 3.344000  -2.394000      4.429000  
1 1 1 16 34 9  o 10.06000 2.175000  10.84000 2.822000  9.284000 3.311000  1.557000       4.350000  
1 1 1 16 34 10 o 7.182000 2.086000  6.514000 2.756000  7.850000 3.134000  -1.336000      4.173000  
1 1 1 16 34 11 o 9.181000 2.423000  10.27000 3.627000  8.088000 3.215000  2.186000       4.846000  
1 1 1 16 34 12 o 9.573000 2.472000  10.02000 3.633000  9.129000 3.355000  0.8876000      4.945000  
1 1 1 16 34 13 o 9.034000 3.301000  ?        ?         9.034000 3.301000  ?              ?         
1 1 1 16 34 14 o 13.32000 3.114000  ?        ?         13.32000 3.114000  ?              ?         
1 1 1 16 35 6  o 23.96000 2.208000  23.96000 2.208000  ?        ?         ?              ?         
1 1 1 16 35 7  o 13.31000 3.593000  13.31000 3.593000  ?        ?         ?              ?         
1 1 1 16 35 8  o 5.787000 2.790000  5.787000 2.790000  ?        ?         ?              ?         
1 1 1 16 35 9  f 6.437000 3.002000  6.437000 3.002000  ?        ?         ?              ?         
1 1 1 17 0  1  o 7.555000 3.754000  7.555000 3.754000  7.555000 3.754000  0.000000       0.000000  
1 1 1 17 0  2  o 89.94000 1.138000  89.94000 1.138000  89.94000 1.138000  0.000000       0.000000  
1 1 1 17 0  3  o 20.28000 1.846000  20.28000 1.846000  20.28000 1.846000  0.000000       0.000000  
1 1 1 17 0  4  o 47.12000 0.8319000 47.12000 0.8319000 47.12000 0.8319000 0.000000       0.000000  
1 1 1 17 0  5  o 24.77000 1.075000  24.77000 1.075000  24.77000 1.075000  0.000000       0.000000  
1 1 1 17 0  6  o 66.20000 0.9222000 66.20000 0.9222000 66.20000 0.9222000 0.000000       0.000000  
1 1 1 17 0  7  o 3.887000 2.679000  3.887000 2.679000  3.887000 2.679000  0.000000       0.000000  
1 1 1 17 0  8  o 11.94000 2.331000  11.94000 2.331000  11.94000 2.331000  0.000000       0.000000  
1 1 1 17 0  9  o 31.54000 1.051000  31.54000 1.051000  31.54000 1.051000  0.000000       0.000000  
1 1 1 17 0  10 o 103.9000 1.286000  103.9000 1.286000  103.9000 1.286000  0.000000       0.000000  
1 1 1 17 0  11 o 2.868000 2.096000  2.868000 2.096000  2.868000 2.096000  0.000000       0.000000  
1 1 1 17 0  13 o 115.5000 1.415000  115.5000 1.415000  115.5000 1.415000  0.000000       0.000000  
1 1 1 17 0  14 o 42.99000 1.049000  42.99000 1.049000  42.99000 1.049000  0.000000       0.000000  
1 1 1 17 0  15 o 57.29000 0.8690000 57.29000 0.8690000 57.29000 0.8690000 0.000000       0.000000  
1 1 1 17 0  16 o 23.88000 1.066000  23.88000 1.066000  23.88000 1.066000  0.000000       0.000000  
1 1 1 17 0  17 o 55.51000 0.8442000 55.51000 0.8442000 55.51000 0.8442000 0.000000       0.000000  
1 1 1 17 0  18 o 55.38000 0.8327000 55.38000 0.8327000 55.38000 0.8327000 0.000000       0.000000  
1 1 1 17 0  19 f 40.34000 0.7761000 40.34000 0.7761000 40.34000 0.7761000 0.000000       0.000000  
1 1 1 17 0  20 o 6.020000 2.870000  6.020000 2.870000  6.020000 2.870000  0.000000       0.000000  
1 1 1 17 0  21 o 16.51000 1.318000  16.51000 1.318000  16.51000 1.318000  0.000000       0.000000  
1 1 1 17 0  22 o 161.6000 1.927000  161.6000 1.927000  161.6000 1.927000  0.000000       0.000000  
1 1 1 17 0  23 f 7.338000 3.351000  7.338000 3.351000  7.338000 3.351000  0.000000       0.000000  
1 1 1 17 0  24 o 14.43000 1.460000  14.43000 1.460000  14.43000 1.460000  0.000000       0.000000  
1 1 1 17 0  25 o 33.42000 0.8882000 33.42000 0.8882000 33.42000 0.8882000 0.000000       0.000000  
1 1 1 17 0  26 o 27.04000 0.8851000 27.04000 0.8851000 27.04000 0.8851000 0.000000       0.000000  
1 1 1 17 0  27 o 23.60000 0.9799000 23.60000 0.9799000 23.60000 0.9799000 0.000000       0.000000  
1 1 1 17 0  28 o 5.827000 2.814000  5.827000 2.814000  5.827000 2.814000  0.000000       0.000000  
1 1 1 17 0  29 o 6.902000 2.665000  6.902000 2.665000  6.902000 2.665000  0.000000       0.000000  
1 1 1 17 0  30 o 4.404000 2.709000  4.404000 2.709000  4.404000 2.709000  0.000000       0.000000  
1 1 1 17 0  31 o 57.79000 1.190000  57.79000 1.190000  57.79000 1.190000  0.000000       0.000000  
1 1 1 17 0  32 o 7.432000 2.862000  7.432000 2.862000  7.432000 2.862000  0.000000       0.000000  
1 1 1 17 0  33 f 41.66000 0.8749000 41.66000 0.8749000 41.66000 0.8749000 0.000000       0.000000  
1 1 1 17 0  34 o 13.46000 2.063000  13.46000 2.063000  13.46000 2.063000  0.000000       0.000000  
1 1 1 17 0  35 o 53.96000 1.147000  53.96000 1.147000  53.96000 1.147000  0.000000       0.000000  
1 1 1 17 0  36 o 3.699000 2.501000  3.699000 2.501000  3.699000 2.501000  0.000000       0.000000  
1 1 1 17 0  37 o 5.230000 2.808000  5.230000 2.808000  5.230000 2.808000  0.000000       0.000000  
1 1 1 17 0  38 o 45.62000 1.288000  45.62000 1.288000  45.62000 1.288000  0.000000       0.000000  
1 1 1 17 0  39 o 11.59000 1.905000  11.59000 1.905000  11.59000 1.905000  0.000000       0.000000  
1 1 1 17 0  40 o 34.64000 0.8121000 34.64000 0.8121000 34.64000 0.8121000 0.000000       0.000000  
1 1 1 17 0  41 o 2.775000 1.943000  2.775000 1.943000  2.775000 1.943000  0.000000       0.000000  
1 1 1 17 0  42 o 37.46000 0.8093000 37.46000 0.8093000 37.46000 0.8093000 0.000000       0.000000  
1 1 1 17 0  43 o 5.225000 2.815000  5.225000 2.815000  5.225000 2.815000  0.000000       0.000000  
1 1 1 17 0  44 o 11.41000 2.070000  11.41000 2.070000  11.41000 2.070000  0.000000       0.000000  
1 1 1 17 0  45 o 5.465000 2.889000  5.465000 2.889000  5.465000 2.889000  0.000000       0.000000  
1 1 1 17 0  46 o 14.73000 1.621000  14.73000 1.621000  14.73000 1.621000  0.000000       0.000000  
1 1 1 17 0  47 o 6.848000 3.433000  6.848000 3.433000  6.848000 3.433000  0.000000       0.000000  
1 1 1 17 0  48 o 21.73000 1.616000  21.73000 1.616000  21.73000 1.616000  0.000000       0.000000  
1 1 1 17 0  49 o 6.664000 3.817000  6.664000 3.817000  6.664000 3.817000  0.000000       0.000000  
1 1 1 17 1  0  o 113.3000 1.384000  113.3000 1.384000  113.3000 1.384000  0.000000       0.000000  
1 1 1 17 1  1  o 92.77000 0.8276000 93.16000 1.174000  92.38000 1.166000  0.7779000      1.655000  
1 1 1 17 1  2  o 89.87000 0.8056000 89.94000 1.140000  89.81000 1.139000  0.1312000      1.611000  
1 1 1 17 1  3  o 77.24000 0.7206000 77.24000 1.020000  77.24000 1.018000  0.3754000E-02  1.441000  
1 1 1 17 1  4  o 76.68000 0.7730000 76.61000 1.011000  76.75000 1.170000  -0.1393000     1.546000  
1 1 1 17 1  5  o 61.32000 0.6293000 61.73000 0.8939000 60.92000 0.8860000 0.8114000      1.259000  
1 1 1 17 1  6  o 87.32000 0.7872000 88.22000 1.122000  86.41000 1.105000  1.812000       1.574000  
1 1 1 17 1  7  o 45.80000 0.6862000 46.50000 0.9673000 45.11000 0.9736000 1.390000       1.372000  
1 1 1 17 1  8  o 112.0000 0.9706000 112.8000 1.381000  111.3000 1.364000  1.559000       1.941000  
1 1 1 17 1  9  o 79.83000 1.054000  85.13000 1.550000  74.53000 1.429000  10.60000       2.108000  
1 1 1 17 1  10 o 99.71000 0.8796000 99.24000 1.238000  100.2000 1.250000  -0.9474000     1.759000  
1 1 1 17 1  11 o 73.87000 0.8249000 75.90000 1.178000  71.83000 1.155000  4.074000       1.650000  
1 1 1 17 1  12 o 39.23000 0.6430000 38.89000 0.9126000 39.58000 0.9060000 -0.6854000     1.286000  
1 1 1 17 1  13 o 42.15000 0.6186000 41.61000 0.8712000 42.69000 0.8785000 -1.074000      1.237000  
1 1 1 17 1  14 o 8.138000 1.903000  8.448000 2.677000  7.828000 2.704000  0.6202000      3.805000  
1 1 1 17 1  15 o 40.43000 0.5908000 39.69000 0.8380000 41.16000 0.8329000 -1.466000      1.182000  
1 1 1 17 1  16 o 77.78000 0.7231000 77.76000 1.023000  77.80000 1.022000  -0.4284000E-01 1.446000  
1 1 1 17 1  17 o 48.08000 0.5744000 48.22000 0.8139000 47.94000 0.8107000 0.2787000      1.149000  
1 1 1 17 1  18 o 48.94000 0.5646000 49.00000 0.8009000 48.88000 0.7960000 0.1182000      1.129000  
1 1 1 17 1  19 o 67.74000 0.6503000 67.60000 0.9196000 67.88000 0.9198000 -0.2864000     1.301000  
1 1 1 17 1  20 o 80.63000 0.7337000 80.61000 1.038000  80.66000 1.037000  -0.5441000E-01 1.467000  
1 1 1 17 1  21 o 82.96000 0.7500000 82.68000 1.059000  83.24000 1.062000  -0.5513000     1.500000  
1 1 1 17 1  22 o 16.20000 0.9326000 16.37000 1.325000  16.02000 1.312000  0.3503000      1.865000  
1 1 1 17 1  23 o 17.43000 0.9106000 18.01000 1.194000  16.84000 1.375000  1.174000       1.821000  
1 1 1 17 1  24 o 66.99000 0.6438000 66.53000 0.9065000 67.45000 0.9145000 -0.9188000     1.288000  
1 1 1 17 1  25 f 24.43000 0.6592000 23.87000 0.9546000 24.98000 0.9092000 -1.114000      1.318000  
1 1 1 17 1  26 o 48.21000 0.6006000 48.01000 0.8936000 48.40000 0.8027000 -0.3940000     1.201000  
1 1 1 17 1  27 f 26.89000 0.6752000 26.80000 0.8988000 26.97000 1.008000  -0.1713000     1.350000  
1 1 1 17 1  28 o 26.12000 0.7605000 26.57000 1.122000  25.67000 1.027000  0.8997000      1.521000  
1 1 1 17 1  29 o 23.72000 0.6158000 24.29000 0.8629000 23.14000 0.8788000 1.144000       1.232000  
1 1 1 17 1  30 o 17.30000 0.9910000 17.98000 1.564000  16.62000 1.217000  1.362000       1.982000  
1 1 1 17 1  31 o 10.07000 1.725000  8.248000 2.765000  11.90000 2.062000  -3.648000      3.449000  
1 1 1 17 1  32 o 28.87000 0.7293000 28.91000 0.8775000 28.83000 1.165000  0.7709000E-01  1.459000  
1 1 1 17 1  33 o 9.127000 1.526000  6.684000 2.296000  11.57000 2.011000  -4.886000      3.052000  
1 1 1 17 1  34 o 21.17000 0.8150000 20.58000 1.233000  21.75000 1.066000  -1.174000      1.630000  
1 1 1 17 1  35 o 20.51000 0.9229000 19.67000 1.415000  21.35000 1.185000  -1.685000      1.846000  
1 1 1 17 1  36 o 18.01000 1.234000  17.14000 1.245000  18.89000 2.132000  -1.749000      2.468000  
1 1 1 17 1  37 o 33.66000 0.5819000 33.62000 0.8225000 33.70000 0.8233000 -0.8775000E-01 1.164000  
1 1 1 17 1  38 o 32.57000 0.5770000 32.50000 0.8152000 32.63000 0.8167000 -0.1290000     1.154000  
1 1 1 17 1  39 o 19.13000 0.8022000 19.34000 1.111000  18.92000 1.158000  0.4197000      1.604000  
1 1 1 17 1  40 o 17.06000 1.042000  17.09000 1.657000  17.03000 1.263000  0.6233000E-01  2.083000  
1 1 1 17 1  41 o 5.123000 1.521000  5.997000 2.325000  4.249000 1.963000  1.748000       3.043000  
1 1 1 17 1  42 o 18.93000 0.8247000 18.69000 1.184000  19.17000 1.148000  -0.4743000     1.649000  
1 1 1 17 1  43 o 13.15000 1.170000  13.45000 1.610000  12.85000 1.697000  0.6038000      2.339000  
1 1 1 17 1  44 f 34.40000 0.5949000 34.01000 0.8428000 34.79000 0.8398000 -0.7736000     1.190000  
1 1 1 17 1  45 f 6.055000 1.681000  6.542000 2.432000  5.568000 2.323000  0.9750000      3.363000  
1 1 1 17 1  46 o 15.85000 1.185000  16.40000 1.854000  15.30000 1.475000  1.105000       2.369000  
1 1 1 17 1  47 o 5.880000 1.797000  6.794000 2.845000  4.967000 2.198000  1.827000       3.595000  
1 1 1 17 1  48 o 13.74000 1.697000  13.59000 2.593000  13.89000 2.189000  -0.2909000     3.393000  
1 1 1 17 1  49 o 9.478000 2.482000  8.262000 3.546000  10.69000 3.473000  -2.432000      4.963000  
1 1 1 17 1  50 o 15.05000 3.052000  ?        ?         15.05000 3.052000  ?              ?         
1 1 1 17 2  0  o 112.5000 1.375000  112.5000 1.375000  112.5000 1.375000  0.000000       0.000000  
1 1 1 17 2  1  o 85.13000 0.7731000 85.17000 1.094000  85.09000 1.093000  0.8588000E-01  1.546000  
1 1 1 17 2  2  o 107.6000 0.9351000 107.7000 1.323000  107.6000 1.322000  0.8566000E-01  1.870000  
1 1 1 17 2  3  o 88.59000 1.022000  85.10000 1.543000  92.07000 1.340000  -6.974000      2.044000  
1 1 1 17 2  4  o 75.63000 0.8186000 74.05000 1.141000  77.21000 1.174000  -3.161000      1.637000  
1 1 1 17 2  5  o 60.22000 0.6286000 60.19000 0.8868000 60.26000 0.8912000 -0.6931000E-01 1.257000  
1 1 1 17 2  6  o 58.48000 0.6234000 58.92000 0.8842000 58.03000 0.8789000 0.8914000      1.247000  
1 1 1 17 2  7  o 75.23000 0.7095000 75.44000 1.002000  75.02000 1.004000  0.4176000      1.419000  
1 1 1 17 2  8  f 49.45000 0.7896000 52.96000 0.9904000 45.94000 1.230000  7.019000       1.579000  
1 1 1 17 2  9  o 74.57000 0.7096000 74.44000 1.002000  74.69000 1.005000  -0.2560000     1.419000  
1 1 1 17 2  10 o 24.38000 1.202000  24.79000 1.686000  23.96000 1.713000  0.8269000      2.403000  
1 1 1 17 2  11 o 9.524000 1.904000  8.846000 2.739000  10.20000 2.646000  -1.356000      3.808000  
1 1 1 17 2  12 o 63.70000 0.6590000 63.61000 0.9275000 63.80000 0.9363000 -0.1870000     1.318000  
1 1 1 17 2  13 o 54.43000 0.7410000 54.20000 1.046000  54.65000 1.050000  -0.4483000     1.482000  
1 1 1 17 2  14 o 53.42000 0.6127000 53.68000 0.8674000 53.16000 0.8656000 0.5208000      1.225000  
1 1 1 17 2  15 o 77.43000 0.7222000 77.53000 1.026000  77.34000 1.017000  0.1852000      1.444000  
1 1 1 17 2  16 o 20.14000 1.066000  19.24000 1.588000  21.04000 1.422000  -1.796000      2.131000  
1 1 1 17 2  17 o 91.17000 0.8108000 91.33000 1.150000  91.01000 1.143000  0.3225000      1.622000  
1 1 1 17 2  18 o 22.31000 0.8363000 21.45000 1.346000  23.16000 0.9925000 -1.713000      1.673000  
1 1 1 17 2  19 f 16.96000 0.8873000 16.48000 1.295000  17.44000 1.214000  -0.9548000     1.775000  
1 1 1 17 2  20 o 40.68000 0.5496000 40.10000 0.7757000 41.26000 0.7789000 -1.162000      1.099000  
1 1 1 17 2  21 o 88.95000 0.8558000 88.95000 1.125000  88.96000 1.290000  -0.3616000E-02 1.712000  
1 1 1 17 2  22 o 32.97000 0.6566000 31.49000 1.039000  34.45000 0.8037000 -2.958000      1.313000  
1 1 1 17 2  23 o 62.84000 0.6638000 62.69000 0.9985000 62.99000 0.8751000 -0.3026000     1.328000  
1 1 1 17 2  24 o 39.89000 0.5868000 40.68000 0.8772000 39.09000 0.7795000 1.588000       1.174000  
1 1 1 17 2  25 o 18.02000 0.8553000 17.45000 1.241000  18.59000 1.177000  -1.146000      1.711000  
1 1 1 17 2  26 o 65.86000 0.6940000 65.18000 0.9006000 66.53000 1.056000  -1.350000      1.388000  
1 1 1 17 2  27 o 11.52000 1.357000  13.86000 1.231000  9.193000 2.419000  4.663000       2.714000  
1 1 1 17 2  28 o 34.65000 0.5706000 34.15000 0.6931000 35.15000 0.9066000 -1.009000      1.141000  
1 1 1 17 2  29 o 7.008000 1.782000  7.227000 2.749000  6.790000 2.268000  0.4374000      3.563000  
1 1 1 17 2  30 o 34.48000 0.9671000 35.97000 1.782000  32.99000 0.7520000 2.984000       1.934000  
1 1 1 17 2  31 o 38.86000 0.5646000 38.56000 0.8419000 39.16000 0.7526000 -0.6045000     1.129000  
1 1 1 17 2  32 o 43.79000 0.6840000 43.93000 0.7787000 43.66000 1.125000  0.2652000      1.368000  
1 1 1 17 2  33 o 14.23000 1.516000  13.16000 1.802000  15.30000 2.439000  -2.139000      3.032000  
1 1 1 17 2  34 o 10.42000 1.754000  11.18000 2.102000  9.652000 2.810000  1.528000       3.509000  
1 1 1 17 2  35 o 10.40000 1.440000  9.357000 2.258000  11.43000 1.789000  -2.077000      2.881000  
1 1 1 17 2  36 o 31.93000 0.6709000 31.28000 0.9104000 32.58000 0.9858000 -1.296000      1.342000  
1 1 1 17 2  37 o 24.64000 0.7416000 23.66000 0.9805000 25.62000 1.113000  -1.965000      1.483000  
1 1 1 17 2  38 o 17.74000 0.8486000 17.35000 1.219000  18.14000 1.181000  -0.7911000     1.697000  
1 1 1 17 2  39 o 20.39000 0.7557000 20.62000 1.059000  20.16000 1.078000  0.4621000      1.511000  
1 1 1 17 2  40 o 10.17000 1.442000  9.836000 2.106000  10.51000 1.970000  -0.6742000     2.884000  
1 1 1 17 2  41 o 25.86000 0.6430000 25.80000 0.9127000 25.93000 0.9059000 -0.1307000     1.286000  
1 1 1 17 2  42 o 17.31000 0.8941000 17.55000 1.267000  17.07000 1.262000  0.4794000      1.788000  
1 1 1 17 2  43 o 7.114000 1.595000  9.148000 2.300000  5.081000 2.211000  4.067000       3.190000  
1 1 1 17 2  44 f 8.634000 1.683000  9.174000 2.336000  8.093000 2.423000  1.081000       3.365000  
1 1 1 17 2  45 o 20.11000 0.8303000 19.56000 1.201000  20.66000 1.147000  -1.103000      1.661000  
1 1 1 17 2  46 o 13.39000 1.409000  13.15000 2.279000  13.64000 1.659000  -0.4917000     2.819000  
1 1 1 17 2  47 o 6.629000 1.890000  7.653000 2.963000  5.605000 2.346000  2.048000       3.779000  
1 1 1 17 2  48 o 8.190000 2.428000  9.172000 3.826000  7.208000 2.990000  1.964000       4.855000  
1 1 1 17 2  49 o 15.32000 2.338000  13.96000 4.070000  16.69000 2.303000  -2.733000      4.677000  
1 1 1 17 2  50 o 35.44000 1.334000  32.57000 2.122000  38.31000 1.617000  -5.738000      2.668000  
1 1 1 17 3  0  o 144.9000 1.735000  144.9000 1.735000  144.9000 1.735000  0.000000       0.000000  
1 1 1 17 3  1  o 63.77000 0.9109000 62.68000 1.273000  64.86000 1.303000  -2.179000      1.822000  
1 1 1 17 3  2  o 41.71000 0.8314000 41.64000 1.174000  41.78000 1.178000  -0.1424000     1.663000  
1 1 1 17 3  3  o 106.2000 0.9258000 106.6000 1.312000  105.9000 1.306000  0.6748000      1.852000  
1 1 1 17 3  4  o 60.06000 0.8934000 61.15000 1.274000  58.97000 1.252000  2.185000       1.787000  
1 1 1 17 3  5  o 78.24000 0.8406000 78.66000 1.191000  77.81000 1.186000  0.8545000      1.681000  
1 1 1 17 3  6  o 106.6000 0.9304000 106.6000 1.315000  106.6000 1.317000  -0.6537000E-01 1.861000  
1 1 1 17 3  7  o 89.41000 1.148000  89.42000 1.623000  89.41000 1.622000  0.7896000E-02  2.295000  
1 1 1 17 3  8  o 49.42000 0.8672000 49.13000 1.222000  49.72000 1.231000  -0.5922000     1.734000  
1 1 1 17 3  9  o 61.17000 0.6437000 61.07000 0.9095000 61.26000 0.9112000 -0.1878000     1.287000  
1 1 1 17 3  10 f 41.28000 0.6242000 41.04000 0.8785000 41.51000 0.8869000 -0.4739000     1.248000  
1 1 1 17 3  11 o 47.17000 0.6302000 46.95000 0.8989000 47.38000 0.8835000 -0.4272000     1.260000  
1 1 1 17 3  12 o 63.18000 0.7037000 62.07000 1.054000  64.30000 0.9328000 -2.232000      1.407000  
1 1 1 17 3  13 o 54.80000 0.6240000 54.96000 0.8866000 54.64000 0.8783000 0.3172000      1.248000  
1 1 1 17 3  14 o 52.58000 0.6034000 53.09000 0.8591000 52.08000 0.8477000 1.006000       1.207000  
1 1 1 17 3  15 o 49.32000 0.5875000 48.56000 0.8362000 50.07000 0.8255000 -1.513000      1.175000  
1 1 1 17 3  16 o 72.49000 0.6864000 72.21000 0.9713000 72.77000 0.9703000 -0.5549000     1.373000  
1 1 1 17 3  17 o 28.47000 0.7723000 28.88000 1.106000  28.05000 1.078000  0.8253000      1.545000  
1 1 1 17 3  18 o 54.22000 0.5790000 53.74000 0.8160000 54.70000 0.8218000 -0.9640000     1.158000  
1 1 1 17 3  19 o 39.94000 0.5909000 39.89000 0.7854000 39.98000 0.8831000 -0.9168000E-01 1.182000  
1 1 1 17 3  20 o 20.26000 0.7631000 21.62000 1.025000  18.89000 1.130000  2.735000       1.526000  
1 1 1 17 3  21 o 27.05000 0.6402000 27.08000 0.9464000 27.02000 0.8625000 0.5829000E-01  1.280000  
1 1 1 17 3  22 o 19.57000 0.7673000 19.70000 1.077000  19.45000 1.094000  0.2407000      1.535000  
1 1 1 17 3  23 o 68.20000 0.6523000 67.54000 0.9166000 68.87000 0.9283000 -1.321000      1.305000  
1 1 1 17 3  24 o 37.35000 0.5691000 37.05000 0.8069000 37.65000 0.8026000 -0.5958000     1.138000  
1 1 1 17 3  25 o 98.88000 0.8711000 99.01000 1.230000  98.75000 1.234000  0.2537000      1.742000  
1 1 1 17 3  26 o 25.71000 0.6535000 26.01000 0.7623000 25.41000 1.062000  0.5998000      1.307000  
1 1 1 17 3  27 o 68.69000 0.6777000 68.56000 0.8209000 68.81000 1.078000  -0.2518000     1.355000  
1 1 1 17 3  28 o 39.11000 0.6010000 38.33000 0.7909000 39.89000 0.9051000 -1.560000      1.202000  
1 1 1 17 3  29 o 27.67000 0.7757000 27.49000 1.198000  27.86000 0.9859000 -0.3634000     1.551000  
1 1 1 17 3  30 o 71.50000 0.7223000 71.80000 1.090000  71.21000 0.9480000 0.5885000      1.445000  
1 1 1 17 3  31 o 24.35000 0.6709000 23.51000 0.9526000 25.19000 0.9451000 -1.684000      1.342000  
1 1 1 17 3  32 o 14.23000 1.476000  16.33000 1.655000  12.14000 2.445000  4.193000       2.953000  
1 1 1 17 3  33 o 38.02000 0.6694000 38.25000 0.9266000 37.79000 0.9663000 0.4624000      1.339000  
1 1 1 17 3  34 o 17.45000 1.245000  18.31000 1.132000  16.58000 2.219000  1.731000       2.491000  
1 1 1 17 3  35 o 14.25000 1.057000  14.47000 1.410000  14.02000 1.576000  0.4490000      2.115000  
1 1 1 17 3  36 o 22.42000 0.7479000 21.63000 1.137000  23.21000 0.9722000 -1.581000      1.496000  
1 1 1 17 3  37 o 18.14000 0.9461000 16.98000 1.364000  19.29000 1.311000  -2.310000      1.892000  
1 1 1 17 3  38 o 12.91000 1.254000  12.69000 1.661000  13.13000 1.880000  -0.4433000     2.509000  
1 1 1 17 3  39 o 23.44000 0.6788000 23.39000 0.9602000 23.49000 0.9599000 -0.9342000E-01 1.358000  
1 1 1 17 3  40 o 10.28000 1.438000  10.05000 2.077000  10.50000 1.990000  -0.4443000     2.876000  
1 1 1 17 3  41 o 20.41000 0.7702000 19.45000 1.137000  21.38000 1.040000  -1.924000      1.540000  
1 1 1 17 3  42 o 17.94000 0.8633000 17.02000 1.294000  18.86000 1.143000  -1.837000      1.727000  
1 1 1 17 3  43 o 13.98000 1.151000  12.92000 1.808000  15.03000 1.426000  -2.106000      2.302000  
1 1 1 17 3  44 o 29.10000 0.6335000 29.59000 0.8992000 28.62000 0.8927000 0.9726000      1.267000  
1 1 1 17 3  45 o 18.72000 1.016000  18.64000 1.617000  18.81000 1.229000  -0.1670000     2.031000  
1 1 1 17 3  46 o 9.593000 1.901000  9.742000 2.983000  9.445000 2.358000  0.2970000      3.802000  
1 1 1 17 3  47 o 21.40000 1.050000  20.52000 1.712000  22.28000 1.218000  -1.759000      2.101000  
1 1 1 17 3  48 o 39.64000 1.217000  36.34000 2.194000  42.94000 1.053000  -6.600000      2.433000  
1 1 1 17 3  49 o 25.44000 1.631000  22.39000 2.900000  28.49000 1.493000  -6.099000      3.262000  
1 1 1 17 3  50 o 8.218000 2.467000  7.768000 3.491000  8.667000 3.486000  -0.8989000     4.934000  
1 1 1 17 3  51 o 10.75000 2.394000  7.944000 3.403000  13.55000 3.368000  -5.606000      4.788000  
1 1 1 17 4  0  o 50.79000 0.8394000 50.79000 0.8394000 50.79000 0.8394000 0.000000       0.000000  
1 1 1 17 4  1  o 32.61000 0.8243000 31.29000 1.304000  33.93000 1.009000  -2.632000      1.649000  
1 1 1 17 4  2  o 80.57000 0.7413000 80.69000 1.049000  80.45000 1.048000  0.2384000      1.483000  
1 1 1 17 4  3  o 66.77000 0.9321000 67.17000 1.322000  66.37000 1.315000  0.8014000      1.864000  
1 1 1 17 4  4  o 63.36000 0.6465000 63.27000 0.9131000 63.44000 0.9155000 -0.1741000     1.293000  
1 1 1 17 4  5  o 35.76000 0.9162000 30.63000 1.396000  40.89000 1.187000  -10.26000      1.832000  
1 1 1 17 4  6  o 37.85000 0.8728000 38.77000 1.222000  36.93000 1.246000  1.837000       1.746000  
1 1 1 17 4  7  o 144.3000 1.226000  144.2000 1.733000  144.3000 1.734000  -0.9377000E-01 2.451000  
1 1 1 17 4  8  o 27.95000 1.495000  ?        ?         27.95000 1.495000  ?              ?         
1 1 1 17 4  9  o 65.72000 0.6664000 65.52000 0.9411000 65.93000 0.9437000 -0.4155000     1.333000  
1 1 1 17 4  10 o 56.49000 0.7437000 55.07000 1.062000  57.90000 1.041000  -2.824000      1.487000  
1 1 1 17 4  11 o 64.51000 0.6647000 64.67000 0.9424000 64.35000 0.9377000 0.3211000      1.329000  
1 1 1 17 4  12 o 20.06000 1.181000  18.25000 1.965000  21.86000 1.309000  -3.616000      2.361000  
1 1 1 17 4  13 o 103.6000 0.9102000 103.2000 1.283000  104.1000 1.291000  -0.9105000     1.820000  
1 1 1 17 4  14 o 25.30000 1.054000  25.28000 1.535000  25.32000 1.446000  -0.3752000E-01 2.109000  
1 1 1 17 4  15 o 55.73000 0.5986000 55.29000 0.8527000 56.16000 0.8404000 -0.8727000     1.197000  
1 1 1 17 4  16 o 32.19000 0.6330000 32.01000 0.8531000 32.38000 0.9353000 -0.3691000     1.266000  
1 1 1 17 4  17 o 20.20000 0.7767000 19.83000 1.103000  20.56000 1.094000  -0.7287000     1.553000  
1 1 1 17 4  18 o 57.14000 0.5895000 57.24000 0.8381000 57.05000 0.8292000 0.1882000      1.179000  
1 1 1 17 4  19 o 29.70000 0.6290000 30.59000 0.9227000 28.81000 0.8552000 1.783000       1.258000  
1 1 1 17 4  20 o 66.62000 0.6403000 66.69000 0.9095000 66.54000 0.9016000 0.1482000      1.281000  
1 1 1 17 4  21 o 47.39000 0.5527000 47.78000 0.7897000 46.99000 0.7735000 0.7917000      1.105000  
1 1 1 17 4  22 o 46.19000 0.5516000 45.89000 0.7835000 46.48000 0.7768000 -0.5859000     1.103000  
1 1 1 17 4  23 o 59.74000 0.6068000 59.89000 0.8617000 59.59000 0.8547000 0.2984000      1.214000  
1 1 1 17 4  24 o 75.98000 0.7047000 75.09000 0.9903000 76.88000 1.003000  -1.794000      1.409000  
1 1 1 17 4  25 o 55.09000 0.6050000 54.49000 0.7262000 55.68000 0.9679000 -1.189000      1.210000  
1 1 1 17 4  26 o 37.27000 0.5656000 36.71000 0.6782000 37.83000 0.9053000 -1.119000      1.131000  
1 1 1 17 4  27 o 52.75000 0.6267000 51.68000 0.8138000 53.83000 0.9534000 -2.157000      1.253000  
1 1 1 17 4  28 o 30.29000 0.7343000 31.83000 1.099000  28.76000 0.9739000 3.074000       1.469000  
1 1 1 17 4  29 o 54.86000 0.6252000 54.98000 0.8054000 54.74000 0.9565000 0.2352000      1.250000  
1 1 1 17 4  30 o 17.07000 0.9316000 16.25000 1.208000  17.89000 1.418000  -1.647000      1.863000  
1 1 1 17 4  31 o 25.33000 0.7028000 26.04000 1.037000  24.63000 0.9494000 1.406000       1.406000  
1 1 1 17 4  32 o 16.01000 1.006000  15.37000 1.575000  16.65000 1.252000  -1.279000      2.012000  
1 1 1 17 4  33 o 23.98000 0.7375000 23.91000 0.9130000 24.06000 1.159000  -0.1481000     1.475000  
1 1 1 17 4  34 o 17.26000 1.119000  17.42000 1.619000  17.10000 1.546000  0.3157000      2.238000  
1 1 1 17 4  35 o 19.74000 0.7948000 19.62000 1.119000  19.87000 1.129000  -0.2436000     1.590000  
1 1 1 17 4  36 o 50.49000 0.6714000 50.23000 0.8282000 50.76000 1.057000  -0.5385000     1.343000  
1 1 1 17 4  37 o 38.05000 0.6549000 38.78000 0.8851000 37.32000 0.9655000 1.452000       1.310000  
1 1 1 17 4  38 o 28.34000 0.6956000 28.95000 0.9389000 27.72000 1.027000  1.230000       1.391000  
1 1 1 17 4  39 o 21.28000 0.7954000 20.84000 1.041000  21.72000 1.203000  -0.8785000     1.591000  
1 1 1 17 4  40 o 4.365000 1.411000  4.441000 2.024000  4.290000 1.966000  0.1509000      2.822000  
1 1 1 17 4  41 o 5.840000 1.566000  7.276000 2.401000  4.405000 2.010000  2.871000       3.131000  
1 1 1 17 4  42 o 15.95000 0.9642000 15.79000 1.390000  16.10000 1.336000  -0.3036000     1.928000  
1 1 1 17 4  43 o 32.19000 0.6042000 31.85000 0.8661000 32.52000 0.8425000 -0.6713000     1.208000  
1 1 1 17 4  44 o 13.28000 1.405000  13.70000 2.215000  12.86000 1.728000  0.8428000      2.810000  
1 1 1 17 4  45 o 34.22000 0.7610000 33.68000 1.253000  34.76000 0.8639000 -1.074000      1.522000  
1 1 1 17 4  46 o 6.281000 1.806000  5.866000 2.623000  6.696000 2.482000  -0.8300000     3.611000  
1 1 1 17 4  47 o 39.38000 1.141000  36.55000 2.081000  42.20000 0.9357000 -5.646000      2.282000  
1 1 1 17 4  48 o 7.226000 2.225000  9.053000 3.777000  5.399000 2.351000  3.654000       4.449000  
1 1 1 17 4  49 o 15.65000 2.125000  15.29000 3.927000  16.02000 1.625000  -0.7274000     4.250000  
1 1 1 17 4  50 o 24.87000 2.684000  24.87000 2.684000  ?        ?         ?              ?         
1 1 1 17 4  51 f 6.954000 2.228000  7.275000 3.314000  6.634000 2.979000  0.6415000      4.456000  
1 1 1 17 4  52 o 12.71000 3.444000  ?        ?         12.71000 3.444000  ?              ?         
1 1 1 17 5  0  o 27.55000 1.020000  27.55000 1.020000  27.55000 1.020000  0.000000       0.000000  
1 1 1 17 5  1  o 27.01000 0.7302000 27.55000 1.016000  26.47000 1.050000  1.076000       1.460000  
1 1 1 17 5  2  o 32.89000 0.6467000 33.12000 0.9116000 32.67000 0.9175000 0.4575000      1.293000  
1 1 1 17 5  3  o 17.45000 1.492000  17.41000 2.091000  17.50000 2.128000  -0.9394000E-01 2.984000  
1 1 1 17 5  4  o 122.8000 1.055000  122.5000 1.488000  123.1000 1.496000  -0.6467000     2.110000  
1 1 1 17 5  5  o 63.13000 0.8375000 62.15000 1.052000  64.11000 1.303000  -1.961000      1.675000  
1 1 1 17 5  6  o 115.2000 0.9971000 115.1000 1.410000  115.3000 1.410000  -0.1694000     1.994000  
1 1 1 17 5  7  o 54.62000 0.8880000 55.09000 1.267000  54.15000 1.245000  0.9379000      1.776000  
1 1 1 17 5  8  o 59.73000 0.6439000 59.39000 0.9120000 60.06000 0.9091000 -0.6730000     1.288000  
1 1 1 17 5  9  o 39.20000 0.7260000 37.13000 1.137000  41.26000 0.9031000 -4.128000      1.452000  
1 1 1 17 5  10 o 41.60000 0.7902000 40.95000 1.217000  42.24000 1.009000  -1.294000      1.580000  
1 1 1 17 5  11 o 102.7000 0.9057000 101.7000 1.272000  103.6000 1.290000  -1.877000      1.811000  
1 1 1 17 5  12 o 40.80000 0.8872000 40.87000 1.297000  40.74000 1.211000  0.1362000      1.774000  
1 1 1 17 5  13 o 38.06000 0.5946000 38.59000 0.8458000 37.52000 0.8359000 1.063000       1.189000  
1 1 1 17 5  14 o 28.85000 0.6998000 28.83000 0.9432000 28.87000 1.034000  -0.4066000E-01 1.400000  
1 1 1 17 5  15 o 20.06000 0.8053000 20.54000 1.126000  19.58000 1.151000  0.9619000      1.611000  
1 1 1 17 5  16 o 68.60000 0.6573000 68.36000 0.9336000 68.83000 0.9254000 -0.4663000     1.315000  
1 1 1 17 5  17 o 36.48000 0.5931000 37.17000 0.8883000 35.79000 0.7863000 1.378000       1.186000  
1 1 1 17 5  18 o 47.63000 0.5526000 48.00000 0.7904000 47.26000 0.7724000 0.7408000      1.105000  
1 1 1 17 5  19 o 50.13000 0.5604000 49.97000 0.7995000 50.29000 0.7855000 -0.3146000     1.121000  
1 1 1 17 5  20 o 12.18000 1.185000  11.40000 1.787000  12.97000 1.557000  -1.578000      2.370000  
1 1 1 17 5  21 o 49.20000 0.5573000 48.98000 0.7891000 49.42000 0.7871000 -0.4342000     1.115000  
1 1 1 17 5  22 f 26.97000 0.6191000 26.54000 0.8896000 27.39000 0.8613000 -0.8490000     1.238000  
1 1 1 17 5  23 o 15.88000 0.9282000 17.08000 1.234000  14.68000 1.387000  2.405000       1.856000  
1 1 1 17 5  24 o 56.66000 0.6067000 56.44000 0.7362000 56.89000 0.9645000 -0.4429000     1.213000  
1 1 1 17 5  25 o 35.42000 0.5721000 36.59000 0.6906000 34.25000 0.9121000 2.341000       1.144000  
1 1 1 17 5  26 o 48.71000 0.6450000 47.09000 0.9022000 50.32000 0.9219000 -3.227000      1.290000  
1 1 1 17 5  27 o 44.08000 0.6295000 43.78000 0.8815000 44.38000 0.8988000 -0.6006000     1.259000  
1 1 1 17 5  28 o 30.92000 0.9901000 31.11000 0.7590000 30.73000 1.829000  0.3766000      1.980000  
1 1 1 17 5  29 o 6.624000 1.620000  7.099000 2.153000  6.150000 2.420000  0.9485000      3.239000  
1 1 1 17 5  30 f 34.82000 0.7118000 34.92000 0.9351000 34.73000 1.073000  0.1854000      1.424000  
1 1 1 17 5  31 o 47.19000 0.6369000 46.99000 0.9255000 47.39000 0.8752000 -0.4001000     1.274000  
1 1 1 17 5  32 o 42.30000 0.5408000 42.08000 0.7650000 42.52000 0.7647000 -0.4386000     1.082000  
1 1 1 17 5  33 o 28.81000 0.5776000 28.32000 0.8313000 29.30000 0.8022000 -0.9810000     1.155000  
1 1 1 17 5  34 o 29.34000 0.6612000 28.22000 0.8387000 30.46000 1.022000  -2.239000      1.322000  
1 1 1 17 5  35 o 6.684000 1.785000  6.233000 2.331000  7.135000 2.705000  -0.9022000     3.571000  
1 1 1 17 5  36 o 36.87000 0.7127000 36.95000 1.123000  36.78000 0.8781000 0.1649000      1.425000  
1 1 1 17 5  37 o 5.498000 1.632000  5.397000 2.300000  5.599000 2.316000  -0.2020000     3.264000  
1 1 1 17 5  38 o 27.58000 0.7652000 26.13000 0.9897000 29.04000 1.167000  -2.912000      1.530000  
1 1 1 17 5  39 o 34.78000 0.6333000 35.37000 0.8120000 34.19000 0.9722000 1.175000       1.267000  
1 1 1 17 5  40 o 18.40000 0.9103000 18.13000 1.211000  18.67000 1.360000  -0.5332000     1.821000  
1 1 1 17 5  41 o 5.679000 1.607000  6.335000 2.374000  5.023000 2.167000  1.311000       3.214000  
1 1 1 17 5  42 o 12.23000 1.266000  11.43000 1.932000  13.03000 1.637000  -1.599000      2.532000  
1 1 1 17 5  43 o 13.80000 1.296000  14.34000 2.020000  13.26000 1.624000  1.077000       2.592000  
1 1 1 17 5  44 o 13.93000 1.429000  14.55000 2.311000  13.30000 1.680000  1.250000       2.857000  
1 1 1 17 5  45 o 18.93000 1.096000  21.11000 1.701000  16.76000 1.384000  4.344000       2.193000  
1 1 1 17 5  46 o 26.32000 1.442000  25.47000 2.687000  27.16000 1.049000  -1.691000      2.884000  
1 1 1 17 5  47 o 6.927000 2.111000  7.379000 3.388000  6.475000 2.519000  0.9045000      4.222000  
1 1 1 17 5  48 o 6.738000 2.129000  7.951000 3.531000  5.526000 2.379000  2.425000       4.258000  
1 1 1 17 5  49 f 18.42000 1.981000  16.68000 3.724000  20.16000 1.352000  -3.482000      3.962000  
1 1 1 17 5  50 o 19.44000 1.935000  18.94000 3.349000  19.94000 1.941000  -1.006000      3.871000  
1 1 1 17 5  51 o 9.854000 2.452000  10.57000 3.831000  9.140000 3.062000  1.428000       4.904000  
1 1 1 17 5  52 o 21.86000 1.878000  16.68000 3.243000  27.04000 1.897000  -10.35000      3.757000  
1 1 1 17 6  0  f 77.27000 1.024000  77.27000 1.024000  77.27000 1.024000  0.000000       0.000000  
1 1 1 17 6  1  o 56.33000 0.7156000 57.87000 1.022000  54.79000 1.002000  3.082000       1.431000  
1 1 1 17 6  2  o 64.95000 0.7089000 64.50000 1.065000  65.41000 0.9355000 -0.9086000     1.418000  
1 1 1 17 6  3  o 83.23000 0.7640000 83.21000 1.082000  83.24000 1.079000  -0.2530000E-01 1.528000  
1 1 1 17 6  4  o 53.20000 0.7910000 54.42000 1.004000  51.98000 1.222000  2.446000       1.582000  
1 1 1 17 6  5  o 138.4000 1.178000  137.8000 1.660000  138.9000 1.673000  -1.150000      2.356000  
1 1 1 17 6  6  o 56.82000 0.9626000 74.25000 1.424000  39.39000 1.296000  34.86000       1.925000  
1 1 1 17 6  7  o 108.4000 0.9493000 108.7000 1.346000  108.2000 1.339000  0.4743000      1.899000  
1 1 1 17 6  8  o 92.14000 1.177000  91.29000 1.657000  93.00000 1.672000  -1.708000      2.354000  
1 1 1 17 6  9  o 45.95000 0.8854000 53.48000 1.236000  38.42000 1.268000  15.06000       1.771000  
1 1 1 17 6  10 o 56.20000 0.6263000 56.42000 0.8898000 55.98000 0.8817000 0.4357000      1.253000  
1 1 1 17 6  11 o 4.243000 2.090000  4.243000 2.090000  ?        ?         ?              ?         
1 1 1 17 6  12 o 57.78000 0.6603000 57.68000 0.8693000 57.88000 0.9941000 -0.1933000     1.321000  
1 1 1 17 6  13 o 76.79000 0.7169000 75.87000 1.009000  77.72000 1.019000  -1.847000      1.434000  
1 1 1 17 6  14 o 69.53000 0.7164000 69.53000 1.085000  69.54000 0.9360000 -0.1361000E-01 1.433000  
1 1 1 17 6  15 o 17.47000 1.123000  15.03000 1.851000  19.92000 1.273000  -4.889000      2.247000  
1 1 1 17 6  16 o 38.94000 0.5435000 38.46000 0.7739000 39.42000 0.7634000 -0.9665000     1.087000  
1 1 1 17 6  17 o 9.956000 1.482000  9.892000 2.106000  10.02000 2.087000  -0.1270000     2.965000  
1 1 1 17 6  18 o 78.18000 0.7138000 78.79000 1.020000  77.56000 0.9985000 1.232000       1.428000  
1 1 1 17 6  19 o 47.79000 0.5526000 48.41000 0.7968000 47.16000 0.7660000 1.253000       1.105000  
1 1 1 17 6  20 o 36.72000 0.5430000 36.55000 0.7847000 36.88000 0.7508000 -0.3352000     1.086000  
1 1 1 17 6  21 o 20.06000 0.7369000 20.68000 1.026000  19.45000 1.058000  1.235000       1.474000  
1 1 1 17 6  22 o 39.58000 0.5491000 39.53000 0.7866000 39.64000 0.7665000 -0.1070000     1.098000  
1 1 1 17 6  23 o 77.72000 0.8266000 77.51000 1.167000  77.92000 1.171000  -0.4042000     1.653000  
1 1 1 17 6  24 o 29.86000 0.6161000 29.94000 0.7754000 29.78000 0.9576000 0.1621000      1.232000  
1 1 1 17 6  25 o 25.92000 0.6691000 26.21000 0.8897000 25.63000 0.9996000 0.5887000      1.338000  
1 1 1 17 6  26 f 17.10000 1.190000  16.37000 1.426000  17.84000 1.907000  -1.467000      2.381000  
1 1 1 17 6  27 o 27.68000 0.6248000 26.80000 0.8170000 28.56000 0.9456000 -1.754000      1.250000  
1 1 1 17 6  28 o 27.44000 0.6148000 27.60000 0.7452000 27.29000 0.9780000 0.3082000      1.230000  
1 1 1 17 6  29 o 27.31000 0.7222000 27.76000 0.8849000 26.85000 1.142000  0.9138000      1.444000  
1 1 1 17 6  30 o 12.03000 1.497000  10.67000 2.228000  13.38000 1.999000  -2.719000      2.993000  
1 1 1 17 6  31 o 8.389000 1.534000  7.576000 2.273000  9.202000 2.060000  -1.626000      3.068000  
1 1 1 17 6  32 o 7.636000 1.596000  7.575000 2.271000  7.697000 2.242000  -0.1222000     3.191000  
1 1 1 17 6  33 o 51.27000 0.5669000 50.74000 0.8000000 51.80000 0.8035000 -1.064000      1.134000  
1 1 1 17 6  34 o 39.20000 0.5506000 38.92000 0.7864000 39.48000 0.7709000 -0.5657000     1.101000  
1 1 1 17 6  35 o 21.97000 0.8215000 21.03000 1.040000  22.91000 1.272000  -1.882000      1.643000  
1 1 1 17 6  36 o 38.84000 0.6869000 38.76000 0.7872000 38.93000 1.126000  -0.1635000     1.374000  
1 1 1 17 6  37 o 8.345000 1.646000  9.092000 2.223000  7.599000 2.429000  1.493000       3.293000  
1 1 1 17 6  38 o 19.40000 1.036000  19.46000 1.759000  19.34000 1.094000  0.1248000      2.072000  
1 1 1 17 6  39 o 6.567000 1.693000  5.156000 2.238000  7.978000 2.541000  -2.822000      3.386000  
1 1 1 17 6  40 o 20.09000 0.9212000 19.65000 1.126000  20.53000 1.458000  -0.8778000     1.842000  
1 1 1 17 6  41 o 14.13000 1.161000  14.41000 1.454000  13.85000 1.811000  0.5589000      2.322000  
1 1 1 17 6  42 o 12.54000 1.202000  13.03000 1.660000  12.05000 1.738000  0.9836000      2.403000  
1 1 1 17 6  43 o 23.28000 0.9231000 22.92000 1.557000  23.63000 0.9917000 -0.7162000     1.846000  
1 1 1 17 6  44 o 19.13000 1.076000  20.46000 1.719000  17.80000 1.294000  2.654000       2.151000  
1 1 1 17 6  45 o 14.18000 2.265000  17.26000 3.875000  11.09000 2.348000  6.175000       4.531000  
1 1 1 17 6  46 o 13.72000 2.198000  11.93000 4.076000  15.51000 1.647000  -3.584000      4.396000  
1 1 1 17 6  47 o 16.54000 2.110000  13.54000 4.011000  19.54000 1.311000  -6.005000      4.219000  
1 1 1 17 6  48 o 11.62000 2.186000  10.01000 3.936000  13.24000 1.901000  -3.237000      4.371000  
1 1 1 17 6  49 o 10.43000 2.287000  9.538000 3.942000  11.33000 2.319000  -1.793000      4.573000  
1 1 1 17 6  50 o 19.22000 2.047000  15.37000 3.914000  23.07000 1.201000  -7.708000      4.094000  
1 1 1 17 6  51 o 9.873000 2.466000  11.24000 3.864000  8.502000 3.064000  2.743000       4.931000  
1 1 1 17 6  52 o 13.41000 2.353000  9.612000 3.769000  17.20000 2.818000  -7.589000      4.706000  
1 1 1 17 7  0  o 27.55000 1.087000  27.55000 1.087000  27.55000 1.087000  0.000000       0.000000  
1 1 1 17 7  1  o 69.83000 0.6885000 69.53000 0.9702000 70.13000 0.9773000 -0.6020000     1.377000  
1 1 1 17 7  2  o 26.98000 1.108000  25.84000 1.652000  28.11000 1.476000  -2.266000      2.215000  
1 1 1 17 7  3  o 48.85000 0.6236000 48.32000 0.8868000 49.37000 0.8771000 -1.051000      1.247000  
1 1 1 17 7  4  o 42.04000 0.6413000 43.35000 0.9101000 40.74000 0.9036000 2.605000       1.283000  
1 1 1 17 7  5  o 66.06000 0.6749000 66.20000 0.9566000 65.93000 0.9523000 0.2688000      1.350000  
1 1 1 17 7  6  o 92.78000 0.8340000 92.95000 1.183000  92.62000 1.176000  0.3323000      1.668000  
1 1 1 17 7  7  o 83.93000 0.9944000 85.44000 1.279000  82.41000 1.523000  3.021000       1.989000  
1 1 1 17 7  8  o 64.94000 0.6633000 64.59000 0.9388000 65.28000 0.9372000 -0.6959000     1.327000  
1 1 1 17 7  9  o 72.60000 0.7568000 71.00000 0.9756000 74.20000 1.157000  -3.195000      1.514000  
1 1 1 17 7  10 o 34.58000 0.8271000 36.11000 1.059000  33.05000 1.270000  3.054000       1.654000  
1 1 1 17 7  11 o 25.46000 0.7096000 24.85000 1.029000  26.06000 0.9779000 -1.205000      1.419000  
1 1 1 17 7  12 o 55.27000 0.6359000 55.01000 0.9592000 55.52000 0.8351000 -0.5147000     1.272000  
1 1 1 17 7  13 o 13.71000 1.132000  14.72000 1.478000  12.71000 1.716000  2.009000       2.265000  
1 1 1 17 7  14 o 73.77000 0.6851000 74.07000 0.9739000 73.47000 0.9638000 0.6016000      1.370000  
1 1 1 17 7  15 o 15.65000 1.148000  14.45000 1.935000  16.85000 1.237000  -2.402000      2.296000  
1 1 1 17 7  16 o 15.27000 0.9419000 14.68000 1.388000  15.85000 1.274000  -1.170000      1.884000  
1 1 1 17 7  17 o 21.63000 0.6994000 22.14000 1.002000  21.12000 0.9761000 1.021000       1.399000  
1 1 1 17 7  18 o 53.93000 0.5704000 53.44000 0.8140000 54.42000 0.7992000 -0.9795000     1.141000  
1 1 1 17 7  19 o 19.47000 0.7637000 19.03000 1.119000  19.92000 1.040000  -0.8882000     1.527000  
1 1 1 17 7  20 o 28.41000 0.5841000 27.67000 0.8473000 29.15000 0.8043000 -1.475000      1.168000  
1 1 1 17 7  21 o 47.35000 0.5935000 47.41000 0.9054000 47.30000 0.7676000 0.1166000      1.187000  
1 1 1 17 7  22 o 33.53000 0.6076000 34.20000 0.8121000 32.86000 0.9042000 1.341000       1.215000  
1 1 1 17 7  23 o 74.01000 0.8228000 74.40000 0.8678000 73.62000 1.398000  0.7819000      1.646000  
1 1 1 17 7  24 o 15.78000 1.029000  16.43000 1.293000  15.13000 1.600000  1.297000       2.057000  
1 1 1 17 7  25 o 40.90000 0.6231000 41.07000 0.8843000 40.73000 0.8782000 0.3413000      1.246000  
1 1 1 17 7  26 o 26.88000 0.6934000 27.28000 0.9784000 26.49000 0.9829000 0.7902000      1.387000  
1 1 1 17 7  27 o 23.28000 0.6631000 23.08000 0.8145000 23.49000 1.047000  -0.4120000     1.326000  
1 1 1 17 7  28 o 18.60000 0.9113000 18.21000 1.161000  18.99000 1.405000  -0.7823000     1.823000  
1 1 1 17 7  29 o 9.216000 1.665000  7.729000 2.369000  10.70000 2.339000  -2.974000      3.329000  
1 1 1 17 7  30 o 17.48000 0.8283000 17.47000 1.036000  17.50000 1.293000  -0.2783000E-01 1.657000  
1 1 1 17 7  31 o 22.90000 0.6468000 23.96000 0.8975000 21.84000 0.9317000 2.121000       1.294000  
1 1 1 17 7  32 o 8.170000 1.539000  8.595000 2.171000  7.746000 2.181000  0.8490000      3.077000  
1 1 1 17 7  33 o 10.60000 1.305000  10.09000 1.966000  11.11000 1.717000  -1.025000      2.610000  
1 1 1 17 7  34 o 41.09000 0.5454000 40.50000 0.7732000 41.68000 0.7695000 -1.185000      1.091000  
1 1 1 17 7  35 o 11.42000 1.533000  13.03000 1.549000  9.817000 2.646000  3.210000       3.066000  
1 1 1 17 7  36 o 6.254000 1.733000  6.196000 2.333000  6.313000 2.564000  -0.1174000     3.467000  
1 1 1 17 7  37 o 11.95000 1.223000  11.77000 1.706000  12.13000 1.753000  -0.3604000     2.446000  
1 1 1 17 7  38 o 11.20000 1.346000  10.91000 1.923000  11.50000 1.882000  -0.5846000     2.691000  
1 1 1 17 7  39 o 13.14000 1.164000  14.22000 1.587000  12.05000 1.702000  2.171000       2.327000  
1 1 1 17 7  40 o 17.48000 1.196000  19.16000 1.819000  15.80000 1.554000  3.366000       2.392000  
1 1 1 17 7  41 o 4.712000 1.513000  4.526000 2.060000  4.899000 2.217000  -0.3729000     3.026000  
1 1 1 17 7  42 o 16.52000 1.267000  15.96000 2.118000  17.09000 1.391000  -1.126000      2.534000  
1 1 1 17 7  43 o 12.27000 1.608000  12.88000 2.616000  11.66000 1.871000  1.212000       3.217000  
1 1 1 17 7  44 o 24.85000 1.619000  22.85000 3.052000  26.84000 1.084000  -3.986000      3.238000  
1 1 1 17 7  45 o 7.657000 2.287000  8.452000 3.763000  6.863000 2.602000  1.590000       4.575000  
1 1 1 17 7  46 o 10.14000 2.198000  8.938000 3.776000  11.35000 2.253000  -2.411000      4.397000  
1 1 1 17 7  47 f 6.674000 2.058000  6.985000 3.262000  6.362000 2.512000  0.6232000      4.117000  
1 1 1 17 7  48 o 13.54000 2.195000  11.14000 4.105000  15.94000 1.556000  -4.803000      4.390000  
1 1 1 17 7  49 o 10.09000 2.094000  8.154000 3.628000  12.02000 2.092000  -3.866000      4.188000  
1 1 1 17 7  50 o 7.445000 2.165000  7.768000 3.438000  7.123000 2.633000  0.6443000      4.331000  
1 1 1 17 7  51 o 19.55000 1.763000  17.25000 3.218000  21.86000 1.441000  -4.609000      3.526000  
1 1 1 17 7  52 o 9.661000 3.703000  9.661000 3.703000  ?        ?         ?              ?         
1 1 1 17 8  0  o 52.16000 1.274000  52.16000 1.274000  52.16000 1.274000  0.000000       0.000000  
1 1 1 17 8  1  o 71.30000 0.6958000 72.00000 0.9925000 70.60000 0.9756000 1.396000       1.392000  
1 1 1 17 8  2  o 67.24000 0.7329000 68.61000 1.123000  65.87000 0.9424000 2.741000       1.466000  
1 1 1 17 8  3  f 75.45000 0.7196000 75.17000 1.017000  75.74000 1.018000  -0.5687000     1.439000  
1 1 1 17 8  4  o 29.01000 1.211000  20.82000 2.045000  37.20000 1.299000  -16.38000      2.422000  
1 1 1 17 8  5  o 35.71000 0.6547000 35.99000 0.9273000 35.42000 0.9244000 0.5792000      1.309000  
1 1 1 17 8  6  o 52.31000 0.6162000 53.48000 0.8742000 51.13000 0.8687000 2.353000       1.232000  
1 1 1 17 8  7  o 56.37000 0.6685000 55.77000 0.8731000 56.97000 1.013000  -1.202000      1.337000  
1 1 1 17 8  8  o 17.62000 1.134000  21.88000 1.324000  13.35000 1.842000  8.532000       2.268000  
1 1 1 17 8  9  o 72.92000 0.7423000 73.06000 1.121000  72.78000 0.9733000 0.2877000      1.485000  
1 1 1 17 8  10 o 24.51000 1.043000  25.40000 1.447000  23.63000 1.503000  1.777000       2.086000  
1 1 1 17 8  11 o 67.68000 0.6546000 67.15000 0.9227000 68.21000 0.9287000 -1.065000      1.309000  
1 1 1 17 8  12 o 37.83000 0.6766000 37.69000 0.9812000 37.98000 0.9319000 -0.2865000     1.353000  
1 1 1 17 8  13 o 76.45000 0.7024000 76.40000 0.9949000 76.51000 0.9918000 -0.1110000     1.405000  
1 1 1 17 8  14 o 58.82000 0.6007000 59.02000 0.8602000 58.63000 0.8387000 0.3936000      1.201000  
1 1 1 17 8  15 o 42.56000 0.5446000 42.69000 0.7810000 42.43000 0.7591000 0.2634000      1.089000  
1 1 1 17 8  16 o 11.10000 1.304000  10.99000 1.892000  11.22000 1.795000  -0.2290000     2.608000  
1 1 1 17 8  17 o 86.53000 0.7715000 86.55000 1.095000  86.50000 1.087000  0.5214000E-01  1.543000  
1 1 1 17 8  18 o 64.20000 0.6265000 64.05000 0.8928000 64.34000 0.8792000 -0.2869000     1.253000  
1 1 1 17 8  19 o 21.85000 1.020000  21.96000 1.623000  21.73000 1.238000  0.2284000      2.041000  
1 1 1 17 8  20 o 72.21000 0.6747000 71.51000 0.9525000 72.90000 0.9559000 -1.383000      1.349000  
1 1 1 17 8  21 o 13.61000 1.460000  15.13000 1.364000  12.09000 2.581000  3.033000       2.919000  
1 1 1 17 8  22 o 33.60000 0.5542000 33.11000 0.6631000 34.09000 0.8881000 -0.9814000     1.108000  
1 1 1 17 8  23 o 22.11000 0.6920000 21.67000 0.8600000 22.56000 1.084000  -0.8902000     1.384000  
1 1 1 17 8  24 o 80.52000 0.8447000 80.51000 1.193000  80.54000 1.196000  -0.2219000E-01 1.689000  
1 1 1 17 8  25 o 24.46000 0.7494000 24.35000 1.074000  24.56000 1.045000  -0.2070000     1.499000  
1 1 1 17 8  26 o 35.39000 0.5586000 34.62000 0.6793000 36.17000 0.8870000 -1.555000      1.117000  
1 1 1 17 8  27 o 25.36000 0.7428000 25.72000 0.9205000 25.00000 1.166000  0.7227000      1.486000  
1 1 1 17 8  28 o 5.228000 1.598000  5.221000 2.215000  5.235000 2.303000  -0.1367000E-01 3.196000  
1 1 1 17 8  29 o 38.39000 0.5604000 38.42000 0.6856000 38.37000 0.8865000 0.4860000E-01  1.121000  
1 1 1 17 8  30 o 25.18000 0.6439000 25.27000 0.7817000 25.10000 1.023000  0.1688000      1.288000  
1 1 1 17 8  31 o 37.41000 0.5818000 37.39000 0.7608000 37.43000 0.8804000 -0.3568000E-01 1.164000  
1 1 1 17 8  32 o 13.83000 0.9876000 13.89000 1.434000  13.78000 1.358000  0.1106000      1.975000  
1 1 1 17 8  33 o 17.27000 0.8062000 16.71000 1.178000  17.83000 1.100000  -1.124000      1.612000  
1 1 1 17 8  34 o 41.84000 0.5491000 40.66000 0.7799000 43.02000 0.7732000 -2.364000      1.098000  
1 1 1 17 8  35 o 7.793000 1.499000  5.702000 2.262000  9.883000 1.968000  -4.181000      2.998000  
1 1 1 17 8  36 o 8.800000 1.721000  7.815000 2.268000  9.785000 2.590000  -1.970000      3.442000  
1 1 1 17 8  37 o 18.76000 0.9267000 18.88000 1.124000  18.65000 1.474000  0.2298000      1.853000  
1 1 1 17 8  38 o 16.23000 0.9385000 16.56000 1.290000  15.91000 1.363000  0.6442000      1.877000  
1 1 1 17 8  39 o 19.74000 0.8009000 19.80000 1.124000  19.67000 1.142000  0.1219000      1.602000  
1 1 1 17 8  40 o 14.18000 1.100000  13.80000 1.662000  14.55000 1.440000  -0.7522000     2.199000  
1 1 1 17 8  41 o 14.25000 1.602000  16.23000 2.449000  12.28000 2.066000  3.943000       3.204000  
1 1 1 17 8  42 o 18.93000 1.874000  19.09000 3.484000  18.77000 1.380000  0.3133000      3.747000  
1 1 1 17 8  43 o 8.270000 2.268000  8.606000 3.742000  7.933000 2.563000  0.6730000      4.536000  
1 1 1 17 8  44 o 35.55000 1.243000  33.42000 2.303000  37.69000 0.9380000 -4.271000      2.487000  
1 1 1 17 8  45 o 10.17000 2.269000  9.298000 3.932000  11.05000 2.267000  -1.751000      4.538000  
1 1 1 17 8  46 o 8.241000 2.312000  8.887000 3.834000  7.595000 2.585000  1.292000       4.624000  
1 1 1 17 8  47 o 7.242000 2.103000  7.049000 3.337000  7.434000 2.561000  -0.3855000     4.206000  
1 1 1 17 8  48 o 27.60000 1.414000  26.59000 2.639000  28.60000 1.016000  -2.008000      2.827000  
1 1 1 17 8  49 o 12.64000 2.339000  15.07000 3.977000  10.21000 2.463000  4.866000       4.678000  
1 1 1 17 8  50 o 12.35000 2.205000  10.41000 4.011000  14.29000 1.833000  -3.879000      4.410000  
1 1 1 17 8  51 o 10.09000 2.508000  10.24000 3.892000  9.933000 3.164000  0.3051000      5.016000  
1 1 1 17 9  0  o 65.84000 0.9306000 65.84000 0.9306000 65.84000 0.9306000 0.000000       0.000000  
1 1 1 17 9  1  o 37.06000 0.6657000 38.45000 0.9987000 35.67000 0.8805000 2.778000       1.331000  
1 1 1 17 9  2  o 60.16000 0.6306000 60.27000 0.8922000 60.05000 0.8914000 0.2205000      1.261000  
1 1 1 17 9  3  o 59.40000 0.6260000 59.61000 0.8865000 59.19000 0.8841000 0.4224000      1.252000  
1 1 1 17 9  4  o 84.53000 0.8337000 84.97000 1.095000  84.09000 1.257000  0.8790000      1.667000  
1 1 1 17 9  5  o 64.10000 0.9179000 59.53000 1.257000  68.66000 1.338000  -9.135000      1.836000  
1 1 1 17 9  6  o 47.07000 0.6337000 47.32000 0.9617000 46.81000 0.8256000 0.5113000      1.267000  
1 1 1 17 9  7  o 97.38000 0.9276000 97.64000 1.404000  97.13000 1.212000  0.5071000      1.855000  
1 1 1 17 9  8  o 63.06000 0.8999000 62.70000 1.276000  63.41000 1.269000  -0.7129000     1.800000  
1 1 1 17 9  9  o 46.92000 0.6607000 47.40000 0.9371000 46.44000 0.9317000 0.9647000      1.321000  
1 1 1 17 9  10 o 72.91000 0.6836000 72.12000 0.9625000 73.71000 0.9710000 -1.586000      1.367000  
1 1 1 17 9  11 o 11.26000 1.726000  14.79000 1.902000  7.722000 2.881000  7.069000       3.452000  
1 1 1 17 9  12 o 53.51000 0.5720000 53.50000 0.8132000 53.51000 0.8046000 -0.1284000E-01 1.144000  
1 1 1 17 9  13 o 42.05000 0.5448000 41.92000 0.7798000 42.18000 0.7610000 -0.2670000     1.090000  
1 1 1 17 9  14 o 26.93000 0.6158000 27.53000 0.8673000 26.32000 0.8745000 1.203000       1.232000  
1 1 1 17 9  15 o 75.26000 0.6935000 75.15000 0.9834000 75.37000 0.9780000 -0.2206000     1.387000  
1 1 1 17 9  16 o 38.22000 0.7150000 37.49000 1.211000  38.96000 0.7601000 -1.478000      1.430000  
1 1 1 17 9  17 o 34.75000 0.5905000 34.11000 0.9032000 35.40000 0.7609000 -1.284000      1.181000  
1 1 1 17 9  18 o 37.76000 0.5430000 37.59000 0.7768000 37.92000 0.7589000 -0.3300000     1.086000  
1 1 1 17 9  19 o 31.83000 0.6270000 32.63000 0.7912000 31.04000 0.9728000 1.594000       1.254000  
1 1 1 17 9  20 o 11.38000 1.307000  10.34000 1.926000  12.41000 1.769000  -2.077000      2.615000  
1 1 1 17 9  21 o 34.30000 0.5493000 34.32000 0.6636000 34.28000 0.8755000 0.4456000E-01  1.099000  
1 1 1 17 9  22 o 37.91000 0.5665000 38.03000 0.7289000 37.79000 0.8674000 0.2350000      1.133000  
1 1 1 17 9  23 o 42.61000 0.6223000 42.61000 0.8885000 42.61000 0.8716000 0.1896000E-02  1.245000  
1 1 1 17 9  24 o 17.61000 0.9375000 18.15000 1.306000  17.06000 1.345000  1.090000       1.875000  
1 1 1 17 9  25 o 29.80000 0.5752000 28.02000 0.7149000 31.57000 0.9012000 -3.550000      1.150000  
1 1 1 17 9  26 o 33.82000 0.6587000 34.72000 0.8027000 32.93000 1.045000  1.793000       1.317000  
1 1 1 17 9  27 o 35.15000 0.6618000 35.10000 0.8167000 35.19000 1.042000  -0.9844000E-01 1.324000  
1 1 1 17 9  28 o 13.08000 1.070000  13.11000 1.317000  13.06000 1.686000  0.5547000E-01  2.139000  
1 1 1 17 9  29 o 5.917000 1.593000  6.006000 2.152000  5.827000 2.350000  0.1788000      3.186000  
1 1 1 17 9  30 o 7.732000 1.614000  7.401000 2.146000  8.062000 2.411000  -0.6617000     3.228000  
1 1 1 17 9  31 o 18.70000 0.8108000 18.13000 1.088000  19.27000 1.202000  -1.144000      1.622000  
1 1 1 17 9  32 o 41.75000 0.5366000 40.99000 0.7665000 42.51000 0.7511000 -1.526000      1.073000  
1 1 1 17 9  33 o 34.98000 0.5556000 34.43000 0.8052000 35.53000 0.7660000 -1.096000      1.111000  
1 1 1 17 9  34 o 19.17000 0.7723000 18.57000 1.151000  19.76000 1.030000  -1.197000      1.545000  
1 1 1 17 9  35 o 36.01000 0.5473000 35.76000 0.7780000 36.25000 0.7701000 -0.4933000     1.095000  
1 1 1 17 9  36 o 24.95000 0.6401000 24.42000 0.9308000 25.47000 0.8788000 -1.056000      1.280000  
1 1 1 17 9  37 f 20.79000 0.8542000 20.27000 1.069000  21.30000 1.332000  -1.034000      1.708000  
1 1 1 17 9  38 o 6.338000 1.764000  6.126000 2.354000  6.549000 2.628000  -0.4234000     3.528000  
1 1 1 17 9  39 o 14.64000 1.054000  15.11000 1.446000  14.16000 1.534000  0.9508000      2.108000  
1 1 1 17 9  40 o 31.19000 0.8690000 31.62000 1.479000  30.76000 0.9122000 0.8617000      1.738000  
1 1 1 17 9  41 o 19.44000 1.168000  19.26000 2.044000  19.62000 1.132000  -0.3606000     2.337000  
1 1 1 17 9  42 o 25.64000 1.645000  23.66000 3.041000  27.61000 1.256000  -3.944000      3.290000  
1 1 1 17 9  43 o 13.52000 2.326000  11.81000 4.230000  15.24000 1.936000  -3.437000      4.652000  
1 1 1 17 9  44 o 19.79000 1.978000  17.74000 3.769000  21.84000 1.202000  -4.099000      3.956000  
1 1 1 17 9  45 o 26.91000 1.468000  24.71000 2.757000  29.11000 1.012000  -4.403000      2.936000  
1 1 1 17 9  46 o 29.88000 1.373000  29.07000 2.565000  30.69000 0.9791000 -1.616000      2.745000  
1 1 1 17 9  47 o 12.14000 2.362000  11.67000 4.293000  12.61000 1.971000  -0.9412000     4.723000  
1 1 1 17 9  48 o 10.39000 2.384000  10.18000 4.142000  10.61000 2.361000  -0.4291000     4.768000  
1 1 1 17 9  49 o 9.846000 2.357000  9.570000 4.020000  10.12000 2.462000  -0.5536000     4.714000  
1 1 1 17 9  50 o 7.193000 2.325000  8.901000 3.889000  5.485000 2.548000  3.416000       4.649000  
1 1 1 17 9  51 o 12.08000 2.427000  9.708000 4.063000  14.46000 2.656000  -4.753000      4.854000  
1 1 1 17 9  52 o 11.99000 3.317000  ?        ?         11.99000 3.317000  ?              ?         
1 1 1 17 10 0  o 78.45000 1.024000  78.45000 1.024000  78.45000 1.024000  0.000000       0.000000  
1 1 1 17 10 1  o 72.09000 0.7467000 71.62000 0.9696000 72.57000 1.136000  -0.9418000     1.493000  
1 1 1 17 10 2  o 30.95000 0.8469000 33.12000 0.9866000 28.78000 1.377000  4.337000       1.694000  
1 1 1 17 10 3  o 66.31000 0.6495000 66.15000 0.9180000 66.47000 0.9192000 -0.3173000     1.299000  
1 1 1 17 10 4  o 33.44000 0.8457000 33.46000 1.227000  33.41000 1.164000  0.5275000E-01  1.691000  
1 1 1 17 10 5  o 31.45000 0.6724000 30.65000 1.030000  32.25000 0.8649000 -1.605000      1.345000  
1 1 1 17 10 6  o 80.79000 0.7375000 80.64000 1.043000  80.95000 1.043000  -0.3010000     1.475000  
1 1 1 17 10 7  o 66.21000 0.7009000 66.59000 0.9246000 65.83000 1.054000  0.7532000      1.402000  
1 1 1 17 10 8  o 76.76000 0.7082000 76.70000 1.005000  76.81000 0.9975000 -0.1138000     1.416000  
1 1 1 17 10 9  o 40.79000 0.7909000 41.08000 1.129000  40.50000 1.108000  0.5830000      1.582000  
1 1 1 17 10 10 o 56.18000 0.5881000 56.10000 0.8388000 56.26000 0.8246000 -0.1604000     1.176000  
1 1 1 17 10 11 o 55.18000 0.5814000 54.88000 0.8262000 55.48000 0.8183000 -0.6048000     1.163000  
1 1 1 17 10 12 o 45.64000 0.5958000 44.81000 0.7941000 46.47000 0.8884000 -1.659000      1.192000  
1 1 1 17 10 13 o 36.47000 0.5480000 36.99000 0.7827000 35.95000 0.7672000 1.038000       1.096000  
1 1 1 17 10 14 o 50.44000 0.6075000 50.74000 0.9271000 50.14000 0.7853000 0.5960000      1.215000  
1 1 1 17 10 15 o 81.46000 0.7385000 81.35000 1.048000  81.57000 1.041000  -0.2159000     1.477000  
1 1 1 17 10 16 o 68.70000 0.7088000 68.98000 0.9316000 68.43000 1.069000  0.5494000      1.418000  
1 1 1 17 10 17 o 53.00000 0.5739000 52.68000 0.8130000 53.32000 0.8102000 -0.6407000     1.148000  
1 1 1 17 10 18 o 17.09000 0.8509000 16.46000 1.240000  17.73000 1.166000  -1.270000      1.702000  
1 1 1 17 10 19 o 58.70000 0.6398000 58.73000 0.8454000 58.67000 0.9605000 0.6380000E-01  1.280000  
1 1 1 17 10 20 o 41.66000 0.5465000 40.90000 0.6659000 42.43000 0.8668000 -1.524000      1.093000  
1 1 1 17 10 21 o 23.79000 0.6640000 23.21000 0.8709000 24.36000 1.003000  -1.146000      1.328000  
1 1 1 17 10 22 o 5.942000 1.648000  5.108000 2.238000  6.777000 2.420000  -1.669000      3.296000  
1 1 1 17 10 23 o 58.24000 0.6835000 58.99000 0.9806000 57.49000 0.9525000 1.499000       1.367000  
1 1 1 17 10 24 o 13.73000 1.099000  15.27000 1.116000  12.19000 1.893000  3.083000       2.197000  
1 1 1 17 10 25 o 59.19000 0.7283000 59.74000 0.8655000 58.65000 1.172000  1.096000       1.457000  
1 1 1 17 10 26 o 5.443000 1.640000  5.307000 2.233000  5.580000 2.403000  -0.2721000     3.280000  
1 1 1 17 10 27 o 81.86000 0.7670000 82.23000 0.9414000 81.48000 1.211000  0.7517000      1.534000  
1 1 1 17 10 28 o 5.680000 1.563000  6.177000 2.181000  5.183000 2.240000  0.9935000      3.126000  
1 1 1 17 10 29 o 39.90000 0.5531000 40.25000 0.6891000 39.54000 0.8654000 0.7066000      1.106000  
1 1 1 17 10 30 f 15.43000 0.9219000 14.79000 1.229000  16.07000 1.374000  -1.280000      1.844000  
1 1 1 17 10 31 o 20.54000 0.7358000 20.57000 0.9274000 20.50000 1.143000  0.7287000E-01  1.472000  
1 1 1 17 10 32 o 5.094000 1.455000  3.895000 1.836000  6.294000 2.257000  -2.399000      2.909000  
1 1 1 17 10 33 o 15.06000 0.9307000 14.71000 1.373000  15.41000 1.256000  -0.6911000     1.861000  
1 1 1 17 10 34 o 39.61000 0.5436000 39.38000 0.7775000 39.84000 0.7600000 -0.4653000     1.087000  
1 1 1 17 10 35 o 26.47000 0.6180000 25.75000 0.9145000 27.18000 0.8314000 -1.432000      1.236000  
1 1 1 17 10 36 o 12.49000 1.131000  12.30000 1.677000  12.68000 1.518000  -0.3820000     2.262000  
1 1 1 17 10 37 o 30.11000 0.6761000 29.20000 0.8605000 31.03000 1.043000  -1.829000      1.352000  
1 1 1 17 10 38 o 9.583000 1.729000  8.403000 2.322000  10.76000 2.562000  -2.361000      3.457000  
1 1 1 17 10 39 o 15.57000 1.117000  15.80000 1.767000  15.34000 1.366000  0.4595000      2.234000  
1 1 1 17 10 40 o 8.740000 1.873000  10.37000 2.838000  7.114000 2.445000  3.251000       3.746000  
1 1 1 17 10 41 o 9.106000 1.989000  9.798000 3.158000  8.414000 2.420000  1.384000       3.979000  
1 1 1 17 10 42 o 16.05000 1.554000  ?        ?         16.05000 1.554000  ?              ?         
1 1 1 17 10 43 o 15.53000 2.321000  15.54000 4.231000  15.53000 1.911000  0.6500000E-02  4.642000  
1 1 1 17 10 44 o 37.18000 1.241000  34.84000 2.193000  39.52000 1.163000  -4.683000      2.482000  
1 1 1 17 10 45 o 7.180000 2.235000  9.458000 3.882000  4.902000 2.216000  4.556000       4.470000  
1 1 1 17 10 46 o 9.684000 2.322000  9.723000 3.952000  9.645000 2.439000  0.7779000E-01  4.644000  
1 1 1 17 10 47 o 20.88000 2.014000  18.47000 3.863000  23.29000 1.143000  -4.823000      4.029000  
1 1 1 17 10 48 o 13.00000 2.671000  14.42000 4.453000  11.59000 2.950000  2.834000       5.341000  
1 1 1 17 10 49 o 35.59000 1.484000  31.49000 2.600000  39.68000 1.432000  -8.192000      2.969000  
1 1 1 17 10 50 o 13.23000 2.949000  ?        ?         13.23000 2.949000  ?              ?         
1 1 1 17 10 51 o 16.09000 2.789000  ?        ?         16.09000 2.789000  ?              ?         
1 1 1 17 10 52 o 14.64000 3.029000  ?        ?         14.64000 3.029000  ?              ?         
1 1 1 17 11 0  o 53.56000 0.8168000 53.56000 0.8168000 53.56000 0.8168000 0.000000       0.000000  
1 1 1 17 11 1  o 80.01000 0.9039000 81.68000 1.492000  78.34000 1.021000  3.344000       1.808000  
1 1 1 17 11 2  o 90.50000 0.8707000 90.07000 1.311000  90.92000 1.146000  -0.8514000     1.741000  
1 1 1 17 11 3  o 36.47000 0.8102000 37.04000 1.163000  35.91000 1.128000  1.126000       1.620000  
1 1 1 17 11 4  o 19.61000 0.8054000 18.53000 1.192000  20.68000 1.084000  -2.158000      1.611000  
1 1 1 17 11 5  o 28.76000 0.6590000 28.30000 0.9985000 29.22000 0.8603000 -0.9161000     1.318000  
1 1 1 17 11 6  o 72.49000 0.6781000 72.59000 0.9634000 72.40000 0.9544000 0.1873000      1.356000  
1 1 1 17 11 7  o 40.64000 0.7328000 46.38000 0.9137000 34.90000 1.146000  11.48000       1.466000  
1 1 1 17 11 8  o 71.36000 0.6709000 70.97000 0.9492000 71.75000 0.9484000 -0.7751000     1.342000  
1 1 1 17 11 9  o 45.34000 0.5986000 45.75000 0.7918000 44.92000 0.8979000 0.8354000      1.197000  
1 1 1 17 11 10 o 22.18000 0.8826000 21.17000 1.341000  23.19000 1.148000  -2.022000      1.765000  
1 1 1 17 11 11 o 38.90000 0.5485000 38.24000 0.7842000 39.56000 0.7669000 -1.316000      1.097000  
1 1 1 17 11 12 o 47.55000 0.5994000 47.55000 0.9114000 47.55000 0.7788000 -0.6432000E-02 1.199000  
1 1 1 17 11 13 o 76.77000 0.7047000 75.96000 0.9932000 77.58000 1.000000  -1.624000      1.409000  
1 1 1 17 11 14 o 33.24000 0.6925000 31.94000 1.026000  34.54000 0.9304000 -2.608000      1.385000  
1 1 1 17 11 15 o 34.87000 0.5524000 34.51000 0.7839000 35.23000 0.7784000 -0.7256000     1.105000  
1 1 1 17 11 16 o 11.98000 1.241000  13.68000 1.476000  10.29000 1.995000  3.394000       2.482000  
1 1 1 17 11 17 o 43.43000 0.5384000 43.27000 0.7674000 43.59000 0.7554000 -0.3210000     1.077000  
1 1 1 17 11 18 o 14.50000 1.024000  13.47000 1.449000  15.52000 1.446000  -2.050000      2.047000  
1 1 1 17 11 19 o 31.12000 0.5556000 30.37000 0.6815000 31.88000 0.8778000 -1.504000      1.111000  
1 1 1 17 11 20 o 37.74000 0.6128000 37.29000 0.8854000 38.18000 0.8474000 -0.8886000     1.226000  
1 1 1 17 11 21 o 8.831000 1.660000  8.314000 2.468000  9.348000 2.221000  -1.034000      3.320000  
1 1 1 17 11 22 f 17.57000 1.040000  17.50000 1.674000  17.64000 1.237000  -0.1467000     2.081000  
1 1 1 17 11 23 o 26.04000 0.6212000 26.27000 0.7672000 25.82000 0.9772000 0.4521000      1.242000  
1 1 1 17 11 24 o 82.64000 0.9135000 82.96000 1.068000  82.32000 1.482000  0.6385000      1.827000  
1 1 1 17 11 25 o 23.31000 0.9105000 22.66000 1.351000  23.97000 1.220000  -1.311000      1.821000  
1 1 1 17 11 26 o 45.55000 0.5609000 44.39000 0.6820000 46.72000 0.8908000 -2.333000      1.122000  
1 1 1 17 11 27 o 33.51000 0.5591000 32.34000 0.7092000 34.68000 0.8645000 -2.331000      1.118000  
1 1 1 17 11 28 o 50.39000 0.6104000 50.73000 0.8224000 50.06000 0.9023000 0.6740000      1.221000  
1 1 1 17 11 29 o 11.21000 1.241000  11.34000 1.545000  11.09000 1.943000  0.2521000      2.482000  
1 1 1 17 11 30 o 17.98000 0.8002000 17.80000 1.010000  18.16000 1.241000  -0.3564000     1.600000  
1 1 1 17 11 31 o 10.34000 1.404000  10.55000 1.733000  10.14000 2.209000  0.4101000      2.807000  
1 1 1 17 11 32 o 49.50000 0.6145000 49.99000 0.8093000 49.02000 0.9249000 0.9661000      1.229000  
1 1 1 17 11 33 o 18.67000 0.7654000 19.59000 1.087000  17.76000 1.078000  1.826000       1.531000  
1 1 1 17 11 34 o 7.016000 1.591000  6.139000 2.326000  7.893000 2.170000  -1.754000      3.181000  
1 1 1 17 11 35 o 18.26000 0.7888000 18.44000 1.159000  18.07000 1.070000  0.3682000      1.578000  
1 1 1 17 11 36 o 7.245000 1.575000  5.863000 2.321000  8.627000 2.129000  -2.763000      3.149000  
1 1 1 17 11 37 o 24.21000 0.6704000 24.41000 0.9671000 24.01000 0.9286000 0.4015000      1.341000  
1 1 1 17 11 38 o 20.36000 1.000000  19.43000 1.467000  21.29000 1.360000  -1.856000      2.000000  
1 1 1 17 11 39 o 8.794000 2.009000  8.479000 2.935000  9.108000 2.745000  -0.6287000     4.018000  
1 1 1 17 11 40 o 9.357000 1.835000  11.26000 2.807000  7.453000 2.363000  3.808000       3.669000  
1 1 1 17 11 41 o 11.46000 2.397000  10.66000 4.311000  12.25000 2.098000  -1.581000      4.794000  
1 1 1 17 11 42 o 17.12000 1.559000  ?        ?         17.12000 1.559000  ?              ?         
1 1 1 17 11 43 f 25.36000 1.322000  ?        ?         25.36000 1.322000  ?              ?         
1 1 1 17 11 44 o 24.40000 1.571000  23.71000 2.845000  25.08000 1.334000  -1.379000      3.142000  
1 1 1 17 11 45 o 15.94000 2.299000  13.24000 4.302000  18.64000 1.627000  -5.395000      4.599000  
1 1 1 17 11 46 o 23.77000 1.725000  21.76000 3.282000  25.79000 1.065000  -4.033000      3.451000  
1 1 1 17 11 47 o 10.43000 2.151000  7.347000 3.507000  13.51000 2.492000  -6.159000      4.302000  
1 1 1 17 11 48 o 6.949000 2.275000  9.123000 3.933000  4.774000 2.289000  4.348000       4.550000  
1 1 1 17 11 49 o 16.36000 2.472000  ?        ?         16.36000 2.472000  ?              ?         
1 1 1 17 11 50 o 21.94000 1.997000  ?        ?         21.94000 1.997000  ?              ?         
1 1 1 17 11 51 o 7.222000 3.127000  ?        ?         7.222000 3.127000  ?              ?         
1 1 1 17 12 0  o 38.50000 0.7876000 38.50000 0.7876000 38.50000 0.7876000 0.000000       0.000000  
1 1 1 17 12 1  o 50.46000 0.6044000 50.61000 0.8039000 50.31000 0.9028000 0.2955000      1.209000  
1 1 1 17 12 2  o 25.87000 0.6982000 25.38000 1.066000  26.36000 0.9026000 -0.9740000     1.396000  
1 1 1 17 12 3  o 65.10000 0.6316000 65.16000 0.8984000 65.04000 0.8880000 0.1188000      1.263000  
1 1 1 17 12 4  o 13.52000 1.612000  14.92000 2.165000  12.11000 2.389000  2.806000       3.224000  
1 1 1 17 12 5  o 22.79000 0.7005000 22.94000 0.9948000 22.64000 0.9864000 0.2927000      1.401000  
1 1 1 17 12 6  o 10.74000 1.415000  11.86000 1.818000  9.623000 2.168000  2.233000       2.829000  
1 1 1 17 12 7  o 44.94000 0.5511000 44.26000 0.7839000 45.62000 0.7747000 -1.368000      1.102000  
1 1 1 17 12 8  o 57.78000 0.5947000 57.85000 0.8477000 57.70000 0.8343000 0.1479000      1.189000  
1 1 1 17 12 9  o 53.76000 0.6247000 53.40000 0.9484000 54.13000 0.8132000 -0.7252000     1.249000  
1 1 1 17 12 10 o 52.93000 0.5734000 52.99000 0.8179000 52.88000 0.8039000 0.1042000      1.147000  
1 1 1 17 12 11 o 34.18000 0.5665000 34.65000 0.8078000 33.70000 0.7943000 0.9512000      1.133000  
1 1 1 17 12 12 o 39.84000 0.5874000 39.63000 0.7734000 40.05000 0.8842000 -0.4181000     1.175000  
1 1 1 17 12 13 o 46.33000 0.5494000 45.78000 0.7785000 46.88000 0.7754000 -1.103000      1.099000  
1 1 1 17 12 14 o 35.04000 0.5592000 35.19000 0.7951000 34.88000 0.7866000 0.3167000      1.118000  
1 1 1 17 12 15 o 84.09000 0.7563000 83.88000 1.069000  84.29000 1.070000  -0.4112000     1.513000  
1 1 1 17 12 16 o 24.64000 0.7784000 22.58000 1.286000  26.71000 0.8770000 -4.138000      1.557000  
1 1 1 17 12 17 o 17.98000 0.7918000 17.08000 0.9959000 18.88000 1.231000  -1.798000      1.584000  
1 1 1 17 12 18 o 55.61000 0.5893000 55.49000 0.7235000 55.73000 0.9304000 -0.2431000     1.179000  
1 1 1 17 12 19 o 24.36000 0.7356000 22.63000 1.103000  26.08000 0.9731000 -3.444000      1.471000  
1 1 1 17 12 20 o 31.55000 0.6460000 30.52000 0.9485000 32.59000 0.8773000 -2.071000      1.292000  
1 1 1 17 12 21 o 59.16000 0.6459000 59.37000 0.8616000 58.94000 0.9626000 0.4309000      1.292000  
1 1 1 17 12 22 o 16.44000 0.8819000 17.11000 1.051000  15.77000 1.417000  1.334000       1.764000  
1 1 1 17 12 23 o 63.70000 0.7576000 63.76000 0.8926000 63.63000 1.224000  0.1312000      1.515000  
1 1 1 17 12 24 o 11.41000 1.499000  12.37000 1.747000  10.45000 2.436000  1.920000       2.998000  
1 1 1 17 12 25 o 22.56000 0.6764000 21.97000 0.8568000 23.15000 1.047000  -1.185000      1.353000  
1 1 1 17 12 26 o 33.99000 0.5651000 33.85000 0.7078000 34.13000 0.8811000 -0.2789000     1.130000  
1 1 1 17 12 27 o 36.37000 0.5570000 36.20000 0.6987000 36.53000 0.8678000 -0.3251000     1.114000  
1 1 1 17 12 28 o 35.55000 0.5568000 35.32000 0.6956000 35.77000 0.8696000 -0.4428000     1.114000  
1 1 1 17 12 29 o 26.38000 0.6168000 27.20000 0.7667000 25.56000 0.9665000 1.646000       1.234000  
1 1 1 17 12 30 o 17.63000 0.8450000 17.73000 1.092000  17.53000 1.290000  0.2014000      1.690000  
1 1 1 17 12 31 o 13.00000 1.137000  13.25000 1.444000  12.76000 1.756000  0.4889000      2.273000  
1 1 1 17 12 32 f 24.61000 0.6376000 24.10000 0.9320000 25.12000 0.8703000 -1.021000      1.275000  
1 1 1 17 12 33 o 5.128000 1.511000  4.786000 2.094000  5.470000 2.178000  -0.6840000     3.022000  
1 1 1 17 12 34 o 5.904000 1.595000  5.577000 2.275000  6.231000 2.236000  -0.6542000     3.190000  
1 1 1 17 12 35 o 20.80000 0.7103000 20.86000 1.044000  20.74000 0.9638000 0.1199000      1.421000  
1 1 1 17 12 36 o 4.749000 1.477000  4.970000 2.169000  4.528000 2.005000  0.4421000      2.954000  
1 1 1 17 12 37 o 16.53000 1.011000  17.60000 1.553000  15.47000 1.296000  2.131000       2.023000  
1 1 1 17 12 38 o 6.663000 1.808000  6.555000 2.760000  6.772000 2.336000  -0.2165000     3.615000  
1 1 1 17 12 39 o 16.67000 1.320000  16.18000 2.066000  17.16000 1.642000  -0.9719000     2.640000  
1 1 1 17 12 40 o 16.31000 2.405000  12.91000 4.442000  19.70000 1.843000  -6.792000      4.809000  
1 1 1 17 12 41 o 13.74000 2.374000  11.77000 4.486000  15.72000 1.558000  -3.950000      4.749000  
1 1 1 17 12 42 o 31.63000 1.048000  ?        ?         31.63000 1.048000  ?              ?         
1 1 1 17 12 43 o 4.898000 2.242000  ?        ?         4.898000 2.242000  ?              ?         
1 1 1 17 12 44 o 8.740000 2.510000  11.59000 4.336000  5.888000 2.531000  5.704000       5.021000  
1 1 1 17 12 45 o 7.587000 2.311000  8.041000 3.673000  7.133000 2.806000  0.9081000      4.623000  
1 1 1 17 12 46 o 7.234000 2.259000  7.505000 3.523000  6.963000 2.829000  0.5419000      4.518000  
1 1 1 17 12 47 o 15.80000 2.324000  ?        ?         15.80000 2.324000  ?              ?         
1 1 1 17 12 48 o 27.09000 1.606000  ?        ?         27.09000 1.606000  ?              ?         
1 1 1 17 12 49 o 16.45000 2.486000  ?        ?         16.45000 2.486000  ?              ?         
1 1 1 17 12 50 f 21.71000 2.030000  ?        ?         21.71000 2.030000  ?              ?         
1 1 1 17 12 51 o 9.843000 3.565000  ?        ?         9.843000 3.565000  ?              ?         
1 1 1 17 13 0  o 102.8000 1.266000  102.8000 1.266000  102.8000 1.266000  0.000000       0.000000  
1 1 1 17 13 1  o 28.76000 0.8809000 29.87000 1.278000  27.66000 1.212000  2.205000       1.762000  
1 1 1 17 13 2  o 42.32000 0.5978000 41.42000 0.9005000 43.22000 0.7864000 -1.799000      1.196000  
1 1 1 17 13 3  o 65.71000 0.6866000 65.87000 0.9072000 65.56000 1.031000  0.3127000      1.373000  
1 1 1 17 13 4  o 44.85000 0.7182000 44.06000 0.9124000 45.63000 1.109000  -1.576000      1.436000  
1 1 1 17 13 5  o 50.85000 0.5661000 50.03000 0.8047000 51.68000 0.7963000 -1.652000      1.132000  
1 1 1 17 13 6  o 20.29000 1.465000  ?        ?         20.29000 1.465000  ?              ?         
1 1 1 17 13 7  f 9.774000 1.824000  9.053000 3.066000  10.49000 1.978000  -1.442000      3.649000  
1 1 1 17 13 8  o 37.62000 0.5501000 38.53000 0.7841000 36.72000 0.7717000 1.816000       1.100000  
1 1 1 17 13 9  o 52.55000 0.6166000 53.31000 0.8184000 51.79000 0.9224000 1.524000       1.233000  
1 1 1 17 13 10 o 49.24000 0.5635000 49.20000 0.8073000 49.28000 0.7865000 -0.7808000E-01 1.127000  
1 1 1 17 13 11 o 26.62000 0.6249000 26.32000 0.9001000 26.91000 0.8671000 -0.5916000     1.250000  
1 1 1 17 13 12 f 32.32000 0.5676000 31.70000 0.8140000 32.94000 0.7913000 -1.231000      1.135000  
1 1 1 17 13 13 o 39.72000 0.5450000 39.48000 0.7761000 39.97000 0.7653000 -0.4937000     1.090000  
1 1 1 17 13 14 o 9.725000 1.443000  12.38000 1.664000  7.068000 2.359000  5.314000       2.887000  
1 1 1 17 13 15 o 22.37000 0.7268000 22.62000 0.9634000 22.12000 1.088000  0.5035000      1.454000  
1 1 1 17 13 16 o 34.86000 0.5504000 34.22000 0.6731000 35.51000 0.8709000 -1.291000      1.101000  
1 1 1 17 13 17 o 9.605000 1.419000  9.425000 1.760000  9.785000 2.227000  -0.3605000     2.839000  
1 1 1 17 13 18 o 11.01000 1.460000  11.82000 2.040000  10.20000 2.089000  1.627000       2.920000  
1 1 1 17 13 19 o 49.08000 0.6409000 49.00000 0.9278000 49.17000 0.8844000 -0.1671000     1.282000  
1 1 1 17 13 20 f 17.16000 0.9216000 16.57000 1.313000  17.75000 1.293000  -1.175000      1.843000  
1 1 1 17 13 21 o 22.53000 0.7168000 22.33000 0.9955000 22.74000 1.032000  -0.4112000     1.434000  
1 1 1 17 13 22 f 18.96000 0.9005000 19.33000 1.119000  18.59000 1.411000  0.7479000      1.801000  
1 1 1 17 13 23 o 31.54000 0.6711000 30.84000 0.8456000 32.24000 1.042000  -1.402000      1.342000  
1 1 1 17 13 24 o 45.57000 0.5783000 46.53000 0.7572000 44.61000 0.8744000 1.925000       1.157000  
1 1 1 17 13 25 o 49.02000 0.5721000 48.98000 0.7104000 49.07000 0.8970000 -0.8395000E-01 1.144000  
1 1 1 17 13 26 o 58.65000 0.6190000 58.92000 0.7658000 58.38000 0.9727000 0.5334000      1.238000  
1 1 1 17 13 27 o 31.34000 0.5859000 31.06000 0.7392000 31.62000 0.9093000 -0.5599000     1.172000  
1 1 1 17 13 28 o 21.09000 0.7163000 21.39000 0.9016000 20.79000 1.113000  0.6070000      1.433000  
1 1 1 17 13 29 o 37.10000 0.5627000 36.89000 0.7079000 37.31000 0.8748000 -0.4180000     1.125000  
1 1 1 17 13 30 o 32.51000 0.5836000 32.63000 0.7407000 32.40000 0.9022000 0.2257000      1.167000  
1 1 1 17 13 31 o 31.21000 0.5936000 30.90000 0.7512000 31.52000 0.9194000 -0.6148000     1.187000  
1 1 1 17 13 32 o 34.47000 0.6031000 34.55000 0.8088000 34.39000 0.8950000 0.1531000      1.206000  
1 1 1 17 13 33 o 10.48000 1.369000  10.07000 2.103000  10.89000 1.753000  -0.8145000     2.737000  
1 1 1 17 13 34 o 8.475000 1.552000  9.289000 2.206000  7.661000 2.183000  1.628000       3.103000  
1 1 1 17 13 35 o 9.917000 1.411000  9.090000 2.247000  10.74000 1.708000  -1.654000      2.823000  
1 1 1 17 13 36 o 7.989000 1.715000  7.031000 2.699000  8.948000 2.116000  -1.917000      3.429000  
1 1 1 17 13 37 o 18.40000 1.048000  18.32000 1.781000  18.48000 1.104000  -0.1586000     2.095000  
1 1 1 17 13 38 o 27.64000 0.7915000 27.62000 1.335000  27.66000 0.8507000 -0.4667000E-01 1.583000  
1 1 1 17 13 39 o 20.35000 2.163000  17.80000 4.044000  22.90000 1.535000  -5.099000      4.326000  
1 1 1 17 13 40 o 16.09000 2.425000  17.48000 4.217000  14.69000 2.395000  2.791000       4.849000  
1 1 1 17 13 41 o 16.06000 2.507000  18.14000 4.256000  13.98000 2.650000  4.160000       5.014000  
1 1 1 17 13 42 o 14.29000 2.367000  12.70000 4.469000  15.87000 1.560000  -3.178000      4.733000  
1 1 1 17 13 43 o 17.49000 1.870000  ?        ?         17.49000 1.870000  ?              ?         
1 1 1 17 13 44 o 16.45000 2.120000  ?        ?         16.45000 2.120000  ?              ?         
1 1 1 17 13 45 f 6.841000 2.864000  ?        ?         6.841000 2.864000  ?              ?         
1 1 1 17 13 46 o 14.57000 2.464000  ?        ?         14.57000 2.464000  ?              ?         
1 1 1 17 13 47 o 26.38000 1.642000  ?        ?         26.38000 1.642000  ?              ?         
1 1 1 17 13 48 o 33.00000 1.490000  ?        ?         33.00000 1.490000  ?              ?         
1 1 1 17 13 49 o 15.49000 2.862000  ?        ?         15.49000 2.862000  ?              ?         
1 1 1 17 14 0  o 12.09000 1.857000  12.09000 1.857000  12.09000 1.857000  0.000000       0.000000  
1 1 1 17 14 1  o 27.02000 0.6732000 26.42000 1.013000  27.62000 0.8870000 -1.205000      1.346000  
1 1 1 17 14 2  o 51.83000 0.8059000 51.31000 1.121000  52.34000 1.158000  -1.029000      1.612000  
1 1 1 17 14 3  o 120.0000 1.030000  120.1000 1.459000  120.0000 1.455000  0.6897000E-01  2.060000  
1 1 1 17 14 4  o 28.35000 1.206000  ?        ?         28.35000 1.206000  ?              ?         
1 1 1 17 14 5  o 28.97000 0.6050000 28.13000 0.8772000 29.82000 0.8334000 -1.691000      1.210000  
1 1 1 17 14 6  f 23.54000 0.8080000 24.46000 0.9531000 22.63000 1.305000  1.828000       1.616000  
1 1 1 17 14 7  o 23.35000 0.8028000 24.02000 0.9553000 22.69000 1.290000  1.328000       1.606000  
1 1 1 17 14 8  o 32.55000 0.5678000 33.14000 0.8030000 31.97000 0.8030000 1.174000       1.136000  
1 1 1 17 14 9  o 44.69000 0.6079000 44.85000 0.9434000 44.53000 0.7670000 0.3171000      1.216000  
1 1 1 17 14 10 o 52.03000 0.5728000 52.58000 0.8238000 51.48000 0.7960000 1.097000       1.146000  
1 1 1 17 14 11 o 51.47000 0.5710000 52.13000 0.8189000 50.82000 0.7959000 1.305000       1.142000  
1 1 1 17 14 12 o 68.38000 0.6537000 68.43000 0.9298000 68.34000 0.9191000 0.9769000E-01  1.307000  
1 1 1 17 14 13 o 43.81000 0.5522000 43.42000 0.7891000 44.20000 0.7726000 -0.7739000     1.104000  
1 1 1 17 14 14 o 20.27000 0.7896000 20.48000 1.047000  20.06000 1.182000  0.4227000      1.579000  
1 1 1 17 14 15 f 30.50000 0.5763000 30.69000 0.7040000 30.31000 0.9127000 0.3824000      1.153000  
1 1 1 17 14 16 o 30.83000 0.5724000 30.10000 0.7205000 31.56000 0.8896000 -1.455000      1.145000  
1 1 1 17 14 17 o 30.56000 0.6618000 30.19000 0.9734000 30.93000 0.8970000 -0.7442000     1.324000  
1 1 1 17 14 18 o 18.13000 1.330000  15.23000 2.410000  21.02000 1.125000  -5.790000      2.660000  
1 1 1 17 14 19 o 40.11000 0.5512000 39.15000 0.6860000 41.06000 0.8629000 -1.918000      1.102000  
1 1 1 17 14 20 o 17.65000 0.9040000 17.30000 1.272000  18.00000 1.285000  -0.6972000     1.808000  
1 1 1 17 14 21 o 51.30000 0.6819000 51.04000 0.8217000 51.56000 1.088000  -0.5176000     1.364000  
1 1 1 17 14 22 o 24.87000 0.7066000 23.84000 0.8547000 25.90000 1.126000  -2.053000      1.413000  
1 1 1 17 14 23 o 11.43000 1.237000  10.97000 1.655000  11.89000 1.839000  -0.9152000     2.474000  
1 1 1 17 14 24 o 12.67000 1.104000  12.92000 1.373000  12.42000 1.730000  0.4964000      2.209000  
1 1 1 17 14 25 o 56.82000 0.6059000 56.83000 0.7513000 56.81000 0.9508000 0.1856000E-01  1.212000  
1 1 1 17 14 26 o 21.66000 0.7200000 22.68000 0.8861000 20.65000 1.135000  2.027000       1.440000  
1 1 1 17 14 27 o 7.253000 1.649000  7.121000 2.211000  7.386000 2.447000  -0.2652000     3.298000  
1 1 1 17 14 28 o 16.85000 0.8626000 16.04000 1.177000  17.67000 1.261000  -1.631000      1.725000  
1 1 1 17 14 29 o 30.09000 0.6025000 30.36000 0.7632000 29.83000 0.9324000 0.5293000      1.205000  
1 1 1 17 14 30 o 35.00000 0.5830000 34.82000 0.7355000 35.18000 0.9048000 -0.3620000     1.166000  
1 1 1 17 14 31 o 24.51000 0.6697000 24.34000 0.8568000 24.68000 1.030000  -0.3387000     1.339000  
1 1 1 17 14 32 o 16.24000 0.9547000 16.06000 1.325000  16.42000 1.374000  -0.3543000     1.909000  
1 1 1 17 14 33 o 22.13000 0.6881000 22.04000 1.027000  22.22000 0.9159000 -0.1793000     1.376000  
1 1 1 17 14 34 o 26.95000 0.6091000 27.37000 0.8984000 26.52000 0.8228000 0.8509000      1.218000  
1 1 1 17 14 35 o 12.14000 1.489000  13.66000 2.368000  10.62000 1.805000  3.042000       2.977000  
1 1 1 17 14 36 o 36.65000 0.7079000 36.88000 1.191000  36.43000 0.7653000 0.4533000      1.416000  
1 1 1 17 14 37 o 28.20000 0.7863000 28.04000 1.333000  28.37000 0.8337000 -0.3349000     1.573000  
1 1 1 17 14 38 o 20.26000 2.029000  18.06000 3.907000  22.47000 1.098000  -4.414000      4.058000  
1 1 1 17 14 39 o 8.478000 2.161000  7.737000 3.610000  9.219000 2.377000  -1.482000      4.322000  
1 1 1 17 14 40 o 20.36000 2.079000  20.38000 3.706000  20.34000 1.885000  0.3978000E-01  4.158000  
1 1 1 17 14 41 o 17.39000 2.347000  17.93000 4.116000  16.84000 2.255000  1.091000       4.693000  
1 1 1 17 14 42 o 14.81000 2.420000  12.54000 4.397000  17.08000 2.022000  -4.541000      4.840000  
1 1 1 17 14 43 o 6.106000 2.045000  6.568000 3.184000  5.644000 2.568000  0.9244000      4.091000  
1 1 1 17 14 44 o 14.43000 2.634000  ?        ?         14.43000 2.634000  ?              ?         
1 1 1 17 14 45 o 21.97000 1.865000  ?        ?         21.97000 1.865000  ?              ?         
1 1 1 17 14 46 o 9.454000 3.190000  ?        ?         9.454000 3.190000  ?              ?         
1 1 1 17 14 47 o 24.26000 1.772000  ?        ?         24.26000 1.772000  ?              ?         
1 1 1 17 14 48 o 5.391000 2.557000  ?        ?         5.391000 2.557000  ?              ?         
1 1 1 17 15 0  o 70.00000 0.9426000 70.00000 0.9426000 70.00000 0.9426000 0.000000       0.000000  
1 1 1 17 15 1  o 53.86000 0.7483000 56.67000 1.176000  51.04000 0.9252000 5.628000       1.497000  
1 1 1 17 15 2  o 20.19000 0.9595000 20.91000 1.397000  19.46000 1.315000  1.447000       1.919000  
1 1 1 17 15 3  o 26.89000 0.6424000 27.39000 0.8941000 26.38000 0.9226000 1.010000       1.285000  
1 1 1 17 15 4  o 53.06000 0.6238000 53.16000 0.8230000 52.96000 0.9376000 0.2055000      1.248000  
1 1 1 17 15 5  o 62.07000 0.6175000 62.38000 0.8796000 61.77000 0.8669000 0.6139000      1.235000  
1 1 1 17 15 6  o 44.81000 0.7356000 42.02000 0.9495000 47.60000 1.124000  -5.579000      1.471000  
1 1 1 17 15 7  o 40.56000 0.5961000 39.77000 0.9103000 41.36000 0.7697000 -1.589000      1.192000  
1 1 1 17 15 8  o 70.82000 0.6681000 70.82000 0.9507000 70.83000 0.9389000 -0.1388000E-01 1.336000  
1 1 1 17 15 9  f 21.40000 1.273000  15.06000 2.226000  27.74000 1.235000  -12.68000      2.545000  
1 1 1 17 15 10 o 40.19000 0.5502000 39.66000 0.7874000 40.72000 0.7686000 -1.062000      1.100000  
1 1 1 17 15 11 o 21.36000 0.7345000 22.96000 0.9923000 19.76000 1.083000  3.201000       1.469000  
1 1 1 17 15 12 o 39.94000 0.6172000 40.11000 0.9685000 39.77000 0.7653000 0.3427000      1.234000  
1 1 1 17 15 13 o 50.22000 0.5737000 50.30000 0.7127000 50.14000 0.8993000 0.1635000      1.147000  
1 1 1 17 15 14 o 29.91000 0.5880000 30.17000 0.7250000 29.65000 0.9260000 0.5202000      1.176000  
1 1 1 17 15 15 o 33.01000 0.5843000 32.38000 0.7627000 33.63000 0.8855000 -1.249000      1.169000  
1 1 1 17 15 16 o 38.66000 0.6339000 38.55000 0.9211000 38.78000 0.8710000 -0.2244000     1.268000  
1 1 1 17 15 17 o 16.37000 1.086000  16.78000 1.573000  15.95000 1.496000  0.8277000      2.171000  
1 1 1 17 15 18 o 74.98000 0.7177000 75.14000 0.8868000 74.83000 1.129000  0.3060000      1.435000  
1 1 1 17 15 19 o 36.82000 0.6807000 35.38000 1.042000  38.25000 0.8766000 -2.879000      1.361000  
1 1 1 17 15 20 o 10.36000 1.601000  10.60000 2.000000  10.12000 2.501000  0.4716000      3.203000  
1 1 1 17 15 21 o 43.31000 0.6241000 43.03000 0.6920000 43.59000 1.039000  -0.5594000     1.248000  
1 1 1 17 15 22 o 9.149000 1.525000  10.41000 1.782000  7.893000 2.475000  2.512000       3.050000  
1 1 1 17 15 23 o 46.61000 0.5607000 47.08000 0.7076000 46.13000 0.8699000 0.9539000      1.121000  
1 1 1 17 15 24 o 14.34000 0.9915000 14.23000 1.287000  14.44000 1.508000  -0.2007000     1.983000  
1 1 1 17 15 25 o 31.19000 0.5732000 31.21000 0.7312000 31.17000 0.8828000 0.3614000E-01  1.146000  
1 1 1 17 15 26 o 4.384000 1.413000  4.319000 1.948000  4.450000 2.047000  -0.1304000     2.826000  
1 1 1 17 15 27 o 27.14000 0.6258000 26.73000 0.8042000 27.55000 0.9589000 -0.8272000     1.252000  
1 1 1 17 15 28 o 14.11000 1.046000  12.86000 1.475000  15.36000 1.484000  -2.494000      2.092000  
1 1 1 17 15 29 o 42.71000 0.5675000 43.19000 0.7164000 42.23000 0.8803000 0.9594000      1.135000  
1 1 1 17 15 30 o 21.46000 0.7364000 21.00000 0.9825000 21.92000 1.097000  -0.9144000     1.473000  
1 1 1 17 15 31 o 28.69000 0.6185000 29.09000 0.7982000 28.29000 0.9451000 0.7967000      1.237000  
1 1 1 17 15 32 o 19.30000 0.8314000 20.25000 1.106000  18.34000 1.242000  1.904000       1.663000  
1 1 1 17 15 33 o 8.993000 1.538000  8.604000 2.328000  9.382000 2.010000  -0.7786000     3.076000  
1 1 1 17 15 34 o 25.10000 0.8098000 26.53000 1.356000  23.67000 0.8857000 2.862000       1.620000  
1 1 1 17 15 35 o 8.474000 1.822000  8.218000 2.985000  8.730000 2.090000  -0.5121000     3.644000  
1 1 1 17 15 36 o 25.36000 1.519000  24.26000 2.917000  26.46000 0.8505000 -2.191000      3.038000  
1 1 1 17 15 37 o 24.58000 1.613000  22.38000 3.077000  26.79000 0.9694000 -4.406000      3.227000  
1 1 1 17 15 38 o 8.073000 2.322000  8.937000 3.891000  7.209000 2.536000  1.728000       4.644000  
1 1 1 17 15 39 o 17.74000 2.070000  18.64000 3.869000  16.83000 1.477000  1.805000       4.141000  
1 1 1 17 15 40 o 10.05000 2.590000  10.44000 4.256000  9.656000 2.951000  0.7829000      5.179000  
1 1 1 17 15 41 o 7.784000 3.657000  7.784000 3.657000  ?        ?         ?              ?         
1 1 1 17 15 43 o 13.07000 2.743000  ?        ?         13.07000 2.743000  ?              ?         
1 1 1 17 15 44 o 11.79000 3.064000  ?        ?         11.79000 3.064000  ?              ?         
1 1 1 17 15 45 o 8.264000 3.111000  ?        ?         8.264000 3.111000  ?              ?         
1 1 1 17 15 46 o 7.819000 3.054000  ?        ?         7.819000 3.054000  ?              ?         
1 1 1 17 16 0  o 34.65000 0.8169000 34.65000 0.8169000 34.65000 0.8169000 0.000000       0.000000  
1 1 1 17 16 1  o 32.30000 0.7357000 30.67000 0.9766000 33.93000 1.100000  -3.261000      1.471000  
1 1 1 17 16 2  o 56.78000 0.6409000 56.67000 0.8422000 56.89000 0.9662000 -0.2223000     1.282000  
1 1 1 17 16 3  o 39.15000 0.7586000 35.98000 0.9890000 42.32000 1.151000  -6.343000      1.517000  
1 1 1 17 16 4  o 24.99000 0.7131000 23.94000 0.9933000 26.04000 1.023000  -2.103000      1.426000  
1 1 1 17 16 5  o 18.18000 0.8333000 18.61000 1.160000  17.75000 1.197000  0.8685000      1.667000  
1 1 1 17 16 6  o 48.08000 0.5564000 47.81000 0.7932000 48.35000 0.7806000 -0.5350000     1.113000  
1 1 1 17 16 7  o 32.45000 0.6754000 35.64000 1.054000  29.27000 0.8446000 6.374000       1.351000  
1 1 1 17 16 8  o 65.16000 0.6344000 65.06000 0.9017000 65.26000 0.8927000 -0.1994000     1.269000  
1 1 1 17 16 9  o 35.27000 0.7392000 36.47000 0.9949000 34.07000 1.093000  2.399000       1.478000  
1 1 1 17 16 10 o 37.59000 0.5562000 37.94000 0.8051000 37.24000 0.7677000 0.6993000      1.112000  
1 1 1 17 16 11 o 35.87000 0.5975000 36.18000 0.8078000 35.56000 0.8805000 0.6245000      1.195000  
1 1 1 17 16 12 o 45.33000 0.5617000 44.36000 0.6984000 46.30000 0.8799000 -1.944000      1.123000  
1 1 1 17 16 13 o 14.01000 1.032000  13.21000 1.380000  14.81000 1.535000  -1.603000      2.064000  
1 1 1 17 16 14 o 33.76000 0.5891000 33.27000 0.7793000 34.24000 0.8837000 -0.9713000     1.178000  
1 1 1 17 16 15 o 26.79000 0.7238000 25.98000 1.081000  27.60000 0.9628000 -1.615000      1.448000  
1 1 1 17 16 16 o 32.30000 0.6202000 32.99000 0.8486000 31.61000 0.9047000 1.379000       1.240000  
1 1 1 17 16 17 o 14.16000 1.026000  13.39000 1.376000  14.93000 1.521000  -1.534000      2.051000  
1 1 1 17 16 18 o 23.17000 0.8067000 22.89000 1.027000  23.45000 1.245000  -0.5632000     1.613000  
1 1 1 17 16 19 o 16.55000 1.028000  16.51000 1.318000  16.58000 1.578000  -0.6482000E-01 2.056000  
1 1 1 17 16 20 o 14.75000 1.208000  17.00000 1.090000  12.49000 2.155000  4.512000       2.415000  
1 1 1 17 16 21 o 67.81000 0.6722000 67.88000 0.8329000 67.75000 1.055000  0.1321000      1.344000  
1 1 1 17 16 22 o 15.07000 0.9884000 15.03000 1.265000  15.11000 1.519000  -0.7534000E-01 1.977000  
1 1 1 17 16 23 o 23.09000 0.6841000 23.75000 0.8474000 22.43000 1.074000  1.324000       1.368000  
1 1 1 17 16 24 o 12.06000 1.198000  11.39000 1.651000  12.74000 1.735000  -1.357000      2.395000  
1 1 1 17 16 25 o 21.20000 0.7398000 20.99000 0.9526000 21.42000 1.132000  -0.4248000     1.480000  
1 1 1 17 16 26 o 42.53000 0.5685000 43.24000 0.7145000 41.81000 0.8845000 1.433000       1.137000  
1 1 1 17 16 27 o 24.94000 0.6801000 25.27000 0.8588000 24.61000 1.055000  0.6604000      1.360000  
1 1 1 17 16 28 o 13.02000 1.157000  13.61000 1.423000  12.42000 1.825000  1.193000       2.314000  
1 1 1 17 16 29 o 20.13000 0.7747000 20.41000 1.001000  19.86000 1.183000  0.5563000      1.549000  
1 1 1 17 16 30 o 17.69000 0.8539000 18.13000 1.117000  17.24000 1.292000  0.8926000      1.708000  
1 1 1 17 16 31 o 18.25000 0.8460000 18.78000 1.097000  17.71000 1.288000  1.069000       1.692000  
1 1 1 17 16 32 o 17.26000 0.9145000 16.97000 1.292000  17.56000 1.294000  -0.5870000     1.829000  
1 1 1 17 16 33 o 38.13000 0.7043000 37.15000 1.191000  39.11000 0.7517000 -1.961000      1.409000  
1 1 1 17 16 34 o 20.96000 0.9471000 20.66000 1.633000  21.27000 0.9602000 -0.6106000     1.894000  
1 1 1 17 16 35 o 30.62000 1.378000  28.61000 2.645000  32.62000 0.7783000 -4.016000      2.757000  
1 1 1 17 16 36 o 8.246000 2.249000  8.400000 3.778000  8.093000 2.441000  0.3073000      4.499000  
1 1 1 17 16 37 o 16.13000 2.275000  15.01000 4.341000  17.25000 1.364000  -2.241000      4.550000  
1 1 1 17 16 38 o 20.76000 1.985000  23.04000 3.527000  18.47000 1.822000  4.571000       3.970000  
1 1 1 17 16 39 o 19.27000 2.433000  15.68000 4.617000  22.86000 1.536000  -7.181000      4.866000  
1 1 1 17 16 40 o 11.02000 2.942000  ?        ?         11.02000 2.942000  ?              ?         
1 1 1 17 16 41 o 6.832000 2.916000  ?        ?         6.832000 2.916000  ?              ?         
1 1 1 17 16 44 o 12.19000 3.014000  ?        ?         12.19000 3.014000  ?              ?         
1 1 1 17 17 0  o 30.75000 0.8468000 30.75000 0.8468000 30.75000 0.8468000 0.000000       0.000000  
1 1 1 17 17 1  o 34.82000 0.7553000 34.68000 0.9198000 34.95000 1.198000  -0.2696000     1.511000  
1 1 1 17 17 2  o 67.41000 0.6992000 67.41000 1.056000  67.41000 0.9172000 -0.3380000E-02 1.398000  
1 1 1 17 17 3  o 34.44000 0.8093000 35.80000 1.070000  33.08000 1.214000  2.726000       1.619000  
1 1 1 17 17 4  o 67.66000 0.7010000 67.40000 0.9215000 67.93000 1.057000  -0.5309000     1.402000  
1 1 1 17 17 5  o 30.24000 0.7815000 31.84000 1.048000  28.64000 1.159000  3.197000       1.563000  
1 1 1 17 17 6  o 39.17000 0.5549000 39.24000 0.8000000 39.11000 0.7692000 0.1225000      1.110000  
1 1 1 17 17 7  o 47.85000 0.5622000 48.97000 0.8104000 46.73000 0.7793000 2.237000       1.124000  
1 1 1 17 17 8  o 66.22000 0.6444000 66.36000 0.9202000 66.08000 0.9023000 0.2724000      1.289000  
1 1 1 17 17 9  o 27.09000 0.8803000 23.21000 1.310000  30.98000 1.177000  -7.776000      1.761000  
1 1 1 17 17 10 o 56.77000 0.6049000 56.68000 0.7471000 56.87000 0.9515000 -0.1958000     1.210000  
1 1 1 17 17 11 o 50.43000 0.5767000 50.62000 0.7191000 50.25000 0.9017000 0.3678000      1.153000  
1 1 1 17 17 12 o 25.31000 0.7121000 24.87000 0.9991000 25.76000 1.015000  -0.8930000     1.424000  
1 1 1 17 17 13 o 37.88000 0.5837000 37.09000 0.7771000 38.67000 0.8712000 -1.584000      1.167000  
1 1 1 17 17 14 o 51.08000 0.6583000 51.63000 0.9516000 50.52000 0.9098000 1.111000       1.317000  
1 1 1 17 17 15 o 44.04000 0.5976000 43.22000 0.8093000 44.87000 0.8795000 -1.649000      1.195000  
1 1 1 17 17 16 o 19.29000 0.8514000 18.54000 1.232000  20.03000 1.175000  -1.492000      1.703000  
1 1 1 17 17 17 o 16.84000 1.028000  16.27000 1.351000  17.42000 1.551000  -1.155000      2.057000  
1 1 1 17 17 18 f 48.36000 0.7342000 48.90000 1.008000  47.83000 1.068000  1.073000       1.468000  
1 1 1 17 17 19 o 51.21000 0.5883000 51.51000 0.7342000 50.91000 0.9194000 0.5939000      1.177000  
1 1 1 17 17 20 o 38.54000 0.5855000 38.81000 0.7626000 38.27000 0.8887000 0.5316000      1.171000  
1 1 1 17 17 21 o 36.34000 0.5712000 35.90000 0.7254000 36.78000 0.8824000 -0.8760000     1.142000  
1 1 1 17 17 22 o 16.58000 0.8924000 16.66000 1.170000  16.51000 1.348000  0.1503000      1.785000  
1 1 1 17 17 23 o 37.03000 0.5664000 36.12000 0.7162000 37.94000 0.8776000 -1.823000      1.133000  
1 1 1 17 17 24 o 20.68000 0.7526000 20.28000 0.9867000 21.09000 1.137000  -0.8105000     1.505000  
1 1 1 17 17 25 o 18.17000 0.8442000 18.02000 1.085000  18.32000 1.294000  -0.3048000     1.688000  
1 1 1 17 17 26 o 16.38000 0.9281000 16.50000 1.154000  16.25000 1.454000  0.2539000      1.856000  
1 1 1 17 17 27 o 32.95000 0.5901000 32.60000 0.7527000 33.31000 0.9092000 -0.7087000     1.180000  
1 1 1 17 17 28 o 24.85000 0.6698000 24.38000 0.8816000 25.33000 1.009000  -0.9527000     1.340000  
1 1 1 17 17 29 o 18.57000 0.8341000 18.92000 1.081000  18.22000 1.271000  0.7008000      1.668000  
1 1 1 17 17 30 o 17.42000 0.9070000 16.56000 1.313000  18.28000 1.252000  -1.723000      1.814000  
1 1 1 17 17 31 o 22.92000 0.7387000 23.82000 0.9937000 22.03000 1.093000  1.788000       1.477000  
1 1 1 17 17 32 o 21.59000 0.9689000 20.76000 1.605000  22.42000 1.086000  -1.662000      1.938000  
1 1 1 17 17 33 o 27.09000 0.8143000 26.04000 1.406000  28.15000 0.8226000 -2.108000      1.629000  
1 1 1 17 17 34 o 24.43000 1.687000  23.39000 3.263000  25.47000 0.8606000 -2.078000      3.374000  
1 1 1 17 17 35 o 7.363000 2.248000  8.327000 3.796000  6.399000 2.411000  1.929000       4.497000  
1 1 1 17 17 36 o 6.771000 2.197000  7.441000 3.561000  6.101000 2.574000  1.339000       4.394000  
1 1 1 17 17 37 o 10.79000 2.558000  10.10000 4.361000  11.47000 2.677000  -1.378000      5.117000  
1 1 1 17 17 38 o 9.138000 2.996000  ?        ?         9.138000 2.996000  ?              ?         
1 1 1 17 17 39 o 15.29000 2.411000  ?        ?         15.29000 2.411000  ?              ?         
1 1 1 17 17 40 o 12.05000 3.047000  ?        ?         12.05000 3.047000  ?              ?         
1 1 1 17 17 41 o 8.805000 3.220000  ?        ?         8.805000 3.220000  ?              ?         
1 1 1 17 18 0  o 2.952000 2.041000  2.952000 2.041000  2.952000 2.041000  0.000000       0.000000  
1 1 1 17 18 1  o 11.01000 1.892000  11.91000 2.371000  10.11000 2.949000  1.806000       3.784000  
1 1 1 17 18 2  o 66.77000 0.6469000 66.17000 0.9106000 67.37000 0.9192000 -1.192000      1.294000  
1 1 1 17 18 3  o 31.16000 0.8677000 34.45000 1.250000  27.86000 1.204000  6.591000       1.735000  
1 1 1 17 18 4  o 46.70000 0.5642000 47.52000 0.8131000 45.88000 0.7826000 1.631000       1.128000  
1 1 1 17 18 5  o 51.98000 0.6206000 53.03000 0.9489000 50.92000 0.7999000 2.110000       1.241000  
1 1 1 17 18 6  o 31.82000 0.7962000 29.51000 1.105000  34.13000 1.147000  -4.620000      1.592000  
1 1 1 17 18 7  o 33.92000 0.6140000 33.43000 0.8241000 34.41000 0.9103000 -0.9834000     1.228000  
1 1 1 17 18 8  o 34.03000 0.6436000 33.17000 0.7168000 34.90000 1.069000  -1.722000      1.287000  
1 1 1 17 18 9  o 20.76000 0.7423000 20.39000 0.9338000 21.12000 1.154000  -0.7281000     1.485000  
1 1 1 17 18 10 o 27.08000 0.6167000 26.68000 0.7740000 27.48000 0.9605000 -0.8050000     1.233000  
1 1 1 17 18 11 o 9.056000 1.631000  8.398000 2.275000  9.715000 2.338000  -1.316000      3.262000  
1 1 1 17 18 12 o 38.26000 0.6449000 38.32000 0.9388000 38.20000 0.8844000 0.1195000      1.290000  
1 1 1 17 18 13 f 28.92000 0.7073000 27.80000 1.057000  30.04000 0.9401000 -2.236000      1.415000  
1 1 1 17 18 14 o 13.49000 1.227000  13.12000 1.781000  13.85000 1.687000  -0.7375000     2.453000  
1 1 1 17 18 15 o 43.46000 0.5984000 43.44000 0.8079000 43.48000 0.8831000 -0.4007000E-01 1.197000  
1 1 1 17 18 16 o 12.74000 1.384000  13.51000 1.647000  11.97000 2.224000  1.534000       2.767000  
1 1 1 17 18 17 o 41.70000 0.6261000 40.90000 0.7036000 42.51000 1.036000  -1.603000      1.252000  
1 1 1 17 18 18 o 28.32000 0.6244000 27.46000 0.8032000 29.19000 0.9563000 -1.733000      1.249000  
1 1 1 17 18 19 o 29.40000 0.6096000 30.15000 0.7602000 28.65000 0.9532000 1.494000       1.219000  
1 1 1 17 18 20 o 29.98000 0.6055000 29.13000 0.7868000 30.83000 0.9205000 -1.698000      1.211000  
1 1 1 17 18 21 o 13.78000 1.246000  12.55000 1.926000  15.01000 1.580000  -2.466000      2.491000  
1 1 1 17 18 22 f 42.64000 0.5690000 42.39000 0.7199000 42.88000 0.8814000 -0.4878000     1.138000  
1 1 1 17 18 23 o 13.47000 1.141000  13.77000 1.415000  13.16000 1.791000  0.6124000      2.283000  
1 1 1 17 18 24 o 24.34000 0.6792000 24.15000 0.8789000 24.52000 1.036000  -0.3731000     1.358000  
1 1 1 17 18 25 o 23.42000 0.6955000 22.77000 0.9141000 24.06000 1.048000  -1.296000      1.391000  
1 1 1 17 18 26 o 5.330000 1.577000  5.332000 2.192000  5.329000 2.269000  0.3383000E-02  3.155000  
1 1 1 17 18 27 o 19.67000 0.8270000 19.74000 1.128000  19.60000 1.210000  0.1385000      1.654000  
1 1 1 17 18 28 o 22.34000 0.7394000 22.35000 1.015000  22.34000 1.075000  0.6163000E-02  1.479000  
1 1 1 17 18 29 o 22.86000 0.7081000 22.34000 0.9565000 23.38000 1.044000  -1.041000      1.416000  
1 1 1 17 18 30 o 16.17000 0.9827000 16.71000 1.321000  15.62000 1.455000  1.094000       1.965000  
1 1 1 17 18 31 o 11.98000 1.618000  13.09000 2.497000  10.87000 2.057000  2.221000       3.235000  
1 1 1 17 18 32 o 24.93000 0.8772000 25.83000 1.392000  24.03000 1.068000  1.794000       1.754000  
1 1 1 17 18 33 o 8.763000 2.333000  9.182000 3.986000  8.344000 2.425000  0.8384000      4.666000  
1 1 1 17 18 34 o 8.291000 2.498000  10.21000 4.251000  6.369000 2.625000  3.844000       4.996000  
1 1 1 17 18 35 o 27.36000 1.834000  24.76000 3.400000  29.96000 1.378000  -5.204000      3.668000  
1 1 1 17 18 36 o 16.62000 2.020000  ?        ?         16.62000 2.020000  ?              ?         
1 1 1 17 18 37 o 7.387000 2.948000  ?        ?         7.387000 2.948000  ?              ?         
1 1 1 17 18 38 o 22.89000 1.707000  ?        ?         22.89000 1.707000  ?              ?         
1 1 1 17 18 39 o 10.60000 3.087000  ?        ?         10.60000 3.087000  ?              ?         
1 1 1 17 18 40 o 17.27000 2.255000  ?        ?         17.27000 2.255000  ?              ?         
1 1 1 17 18 41 o 6.391000 2.809000  ?        ?         6.391000 2.809000  ?              ?         
1 1 1 17 19 0  o 15.70000 1.373000  15.70000 1.373000  15.70000 1.373000  0.000000       0.000000  
1 1 1 17 19 1  o 34.24000 0.5708000 34.22000 0.8059000 34.26000 0.8085000 -0.4392000E-01 1.142000  
1 1 1 17 19 2  o 24.71000 0.6791000 25.03000 0.9530000 24.38000 0.9677000 0.6570000      1.358000  
1 1 1 17 19 3  o 50.73000 0.5727000 50.49000 0.8145000 50.97000 0.8052000 -0.4805000     1.145000  
1 1 1 17 19 4  o 37.32000 0.7625000 34.02000 1.025000  40.62000 1.130000  -6.600000      1.525000  
1 1 1 17 19 5  o 10.99000 1.391000  11.43000 1.928000  10.54000 2.007000  0.8839000      2.783000  
1 1 1 17 19 6  o 8.670000 1.685000  6.821000 2.519000  10.52000 2.238000  -3.699000      3.370000  
1 1 1 17 19 7  o 40.91000 0.5931000 41.17000 0.8008000 40.64000 0.8752000 0.5310000      1.186000  
1 1 1 17 19 8  f 39.19000 0.6349000 39.44000 0.9180000 38.94000 0.8773000 0.5005000      1.270000  
1 1 1 17 19 9  o 37.08000 0.5706000 37.61000 0.7046000 36.55000 0.8978000 1.059000       1.141000  
1 1 1 17 19 10 o 44.86000 0.6547000 44.94000 0.7706000 44.77000 1.059000  0.1776000      1.309000  
1 1 1 17 19 11 o 25.78000 0.8112000 23.92000 1.146000  27.65000 1.148000  -3.726000      1.622000  
1 1 1 17 19 12 o 41.19000 0.6051000 41.78000 0.8251000 40.60000 0.8854000 1.175000       1.210000  
1 1 1 17 19 13 o 19.86000 0.8672000 18.41000 1.299000  21.30000 1.149000  -2.887000      1.734000  
1 1 1 17 19 14 o 15.67000 1.030000  15.69000 1.393000  15.65000 1.518000  0.4396000E-01  2.060000  
1 1 1 17 19 15 o 26.99000 0.7333000 26.61000 0.9147000 27.36000 1.146000  -0.7524000     1.467000  
1 1 1 17 19 16 o 12.39000 1.315000  12.66000 1.432000  12.12000 2.206000  0.5439000      2.630000  
1 1 1 17 19 17 o 5.452000 1.576000  5.233000 2.110000  5.671000 2.340000  -0.4378000     3.151000  
1 1 1 17 19 18 o 27.63000 0.6190000 26.72000 0.7877000 28.53000 0.9552000 -1.810000      1.238000  
1 1 1 17 19 19 o 5.892000 1.632000  4.623000 2.041000  7.160000 2.548000  -2.537000      3.264000  
1 1 1 17 19 20 o 56.33000 0.6151000 56.61000 0.7706000 56.05000 0.9589000 0.5569000      1.230000  
1 1 1 17 19 21 o 10.60000 1.512000  11.44000 1.778000  9.755000 2.446000  1.683000       3.024000  
1 1 1 17 19 22 o 45.00000 0.5754000 45.12000 0.7265000 44.88000 0.8924000 0.2368000      1.151000  
1 1 1 17 19 23 o 47.47000 0.5815000 47.15000 0.7353000 47.79000 0.9011000 -0.6369000     1.163000  
1 1 1 17 19 24 o 14.37000 1.141000  14.34000 1.661000  14.40000 1.565000  -0.6147000E-01 2.282000  
1 1 1 17 19 25 o 13.83000 1.190000  13.90000 1.733000  13.75000 1.633000  0.1555000      2.381000  
1 1 1 17 19 26 o 28.12000 0.6264000 28.69000 0.8080000 27.55000 0.9574000 1.141000       1.253000  
1 1 1 17 19 27 o 12.59000 1.281000  13.83000 1.603000  11.36000 1.999000  2.471000       2.563000  
1 1 1 17 19 28 o 20.86000 0.7974000 20.94000 1.105000  20.78000 1.150000  0.1613000      1.595000  
1 1 1 17 19 29 o 19.45000 0.8509000 19.23000 1.198000  19.67000 1.209000  -0.4429000     1.702000  
1 1 1 17 19 30 o 11.87000 1.707000  9.697000 3.010000  14.04000 1.610000  -4.342000      3.414000  
1 1 1 17 19 31 o 7.758000 1.942000  8.238000 2.985000  7.278000 2.485000  0.9598000      3.884000  
1 1 1 17 19 32 f 16.05000 2.373000  13.25000 4.408000  18.85000 1.760000  -5.598000      4.746000  
1 1 1 17 19 33 o 15.63000 2.418000  12.36000 4.469000  18.90000 1.850000  -6.542000      4.836000  
1 1 1 17 19 34 o 12.72000 2.530000  ?        ?         12.72000 2.530000  ?              ?         
1 1 1 17 19 35 o 9.185000 2.946000  ?        ?         9.185000 2.946000  ?              ?         
1 1 1 17 19 36 o 19.96000 1.804000  ?        ?         19.96000 1.804000  ?              ?         
1 1 1 17 19 37 o 18.49000 2.057000  ?        ?         18.49000 2.057000  ?              ?         
1 1 1 17 19 38 f 27.46000 1.622000  ?        ?         27.46000 1.622000  ?              ?         
1 1 1 17 19 39 o 6.395000 2.838000  ?        ?         6.395000 2.838000  ?              ?         
1 1 1 17 20 0  o 19.73000 1.270000  19.73000 1.270000  19.73000 1.270000  0.000000       0.000000  
1 1 1 17 20 1  o 42.53000 0.5597000 42.35000 0.7884000 42.72000 0.7946000 -0.3754000     1.119000  
1 1 1 17 20 2  o 19.27000 0.9142000 21.08000 1.107000  17.45000 1.455000  3.628000       1.828000  
1 1 1 17 20 3  o 33.87000 0.5768000 33.89000 0.8218000 33.85000 0.8098000 0.3536000E-01  1.154000  
1 1 1 17 20 4  o 18.34000 0.8939000 18.59000 1.211000  18.10000 1.316000  0.4926000      1.788000  
1 1 1 17 20 5  o 19.51000 0.7931000 19.54000 0.9545000 19.49000 1.267000  0.4830000E-01  1.586000  
1 1 1 17 20 6  o 30.48000 0.5974000 30.53000 0.7344000 30.44000 0.9424000 0.9451000E-01  1.195000  
1 1 1 17 20 7  o 11.52000 1.432000  8.954000 2.355000  14.09000 1.631000  -5.134000      2.864000  
1 1 1 17 20 8  o 26.61000 0.6492000 26.73000 0.8347000 26.48000 0.9947000 0.2577000      1.298000  
1 1 1 17 20 9  o 22.96000 0.7312000 23.83000 0.9231000 22.08000 1.134000  1.751000       1.462000  
1 1 1 17 20 10 o 16.07000 1.319000  17.39000 2.126000  14.75000 1.561000  2.640000       2.638000  
1 1 1 17 20 11 o 34.88000 0.7898000 33.67000 1.309000  36.09000 0.8844000 -2.421000      1.580000  
1 1 1 17 20 12 f 29.85000 0.6949000 31.37000 0.9726000 28.33000 0.9926000 3.040000       1.390000  
1 1 1 17 20 13 o 67.42000 0.7913000 67.58000 0.9361000 67.26000 1.276000  0.3141000      1.583000  
1 1 1 17 20 14 o 25.53000 1.011000  25.53000 1.011000  ?        ?         ?              ?         
1 1 1 17 20 15 o 22.49000 0.7789000 21.92000 0.8921000 23.05000 1.277000  -1.130000      1.558000  
1 1 1 17 20 16 o 5.620000 1.624000  5.301000 2.158000  5.939000 2.428000  -0.6374000     3.248000  
1 1 1 17 20 17 o 35.03000 0.5847000 35.06000 0.7342000 35.01000 0.9102000 0.4989000E-01  1.169000  
1 1 1 17 20 18 o 33.41000 0.6248000 33.61000 0.8273000 33.21000 0.9364000 0.4014000      1.250000  
1 1 1 17 20 19 o 25.63000 0.6855000 25.41000 0.8710000 25.84000 1.059000  -0.4355000     1.371000  
1 1 1 17 20 20 o 26.12000 0.6628000 26.50000 0.8270000 25.75000 1.036000  0.7587000      1.326000  
1 1 1 17 20 21 o 4.551000 1.438000  4.961000 2.104000  4.141000 1.962000  0.8197000      2.877000  
1 1 1 17 20 22 o 29.72000 0.6144000 30.19000 0.7703000 29.24000 0.9574000 0.9538000      1.229000  
1 1 1 17 20 23 o 5.364000 1.533000  6.334000 2.291000  4.393000 2.036000  1.941000       3.065000  
1 1 1 17 20 24 o 17.96000 0.8611000 17.86000 1.163000  18.05000 1.270000  -0.1903000     1.722000  
1 1 1 17 20 25 o 11.60000 1.357000  11.92000 1.869000  11.27000 1.969000  0.6571000      2.715000  
1 1 1 17 20 26 o 19.84000 0.8027000 18.62000 1.120000  21.06000 1.150000  -2.442000      1.605000  
1 1 1 17 20 27 o 24.02000 0.8429000 22.60000 1.330000  25.44000 1.036000  -2.840000      1.686000  
1 1 1 17 20 28 o 28.75000 0.8392000 27.20000 1.382000  30.30000 0.9526000 -3.103000      1.678000  
1 1 1 17 20 29 o 13.72000 1.489000  15.64000 2.192000  11.80000 2.016000  3.837000       2.978000  
1 1 1 17 20 30 o 14.96000 1.502000  14.07000 2.451000  15.85000 1.737000  -1.782000      3.004000  
1 1 1 17 20 31 o 9.567000 2.414000  8.753000 3.884000  10.38000 2.868000  -1.628000      4.828000  
1 1 1 17 20 32 o 4.476000 2.183000  ?        ?         4.476000 2.183000  ?              ?         
1 1 1 17 20 33 o 8.895000 3.043000  ?        ?         8.895000 3.043000  ?              ?         
1 1 1 17 20 34 o 13.58000 2.501000  ?        ?         13.58000 2.501000  ?              ?         
1 1 1 17 20 35 o 6.108000 2.734000  ?        ?         6.108000 2.734000  ?              ?         
1 1 1 17 20 36 o 35.48000 1.480000  ?        ?         35.48000 1.480000  ?              ?         
1 1 1 17 20 37 o 7.139000 2.981000  ?        ?         7.139000 2.981000  ?              ?         
1 1 1 17 21 0  o 21.06000 1.085000  21.06000 1.085000  21.06000 1.085000  0.000000       0.000000  
1 1 1 17 21 1  o 21.44000 0.7656000 21.05000 1.096000  21.83000 1.069000  -0.7833000     1.531000  
1 1 1 17 21 2  o 28.93000 0.6709000 29.17000 0.9044000 28.69000 0.9911000 0.4798000      1.342000  
1 1 1 17 21 3  f 29.04000 0.6140000 28.20000 0.7678000 29.87000 0.9584000 -1.678000      1.228000  
1 1 1 17 21 4  o 33.36000 0.5842000 33.06000 0.7234000 33.67000 0.9176000 -0.6155000     1.168000  
1 1 1 17 21 5  o 36.26000 0.5697000 35.84000 0.7065000 36.69000 0.8940000 -0.8550000     1.139000  
1 1 1 17 21 6  o 26.25000 0.6526000 26.70000 0.7966000 25.79000 1.034000  0.9148000      1.305000  
1 1 1 17 21 7  o 21.09000 0.7568000 20.38000 0.9978000 21.81000 1.138000  -1.435000      1.514000  
1 1 1 17 21 8  o 13.73000 1.122000  14.34000 1.375000  13.12000 1.774000  1.220000       2.245000  
1 1 1 17 21 9  o 27.81000 0.6749000 26.96000 0.9448000 28.67000 0.9639000 -1.704000      1.350000  
1 1 1 17 21 10 o 24.11000 0.7345000 23.92000 1.019000  24.29000 1.058000  -0.3685000     1.469000  
1 1 1 17 21 11 o 46.92000 0.6087000 46.88000 0.8213000 46.96000 0.8987000 -0.7632000E-01 1.217000  
1 1 1 17 21 12 o 9.192000 2.922000  9.192000 2.922000  ?        ?         ?              ?         
1 1 1 17 21 13 o 35.18000 0.6534000 36.18000 0.7222000 34.18000 1.089000  1.994000       1.307000  
1 1 1 17 21 14 o 8.421000 1.801000  10.15000 2.536000  6.692000 2.557000  3.457000       3.601000  
1 1 1 17 21 15 o 51.76000 0.5991000 51.37000 0.7430000 52.15000 0.9401000 -0.7850000     1.198000  
1 1 1 17 21 16 o 24.56000 0.7075000 24.56000 0.8696000 24.57000 1.116000  -0.1013000E-01 1.415000  
1 1 1 17 21 17 o 13.85000 1.267000  14.35000 1.369000  13.35000 2.132000  0.9999000      2.533000  
1 1 1 17 21 18 o 19.20000 0.8160000 18.06000 1.079000  20.33000 1.224000  -2.274000      1.632000  
1 1 1 17 21 19 o 37.16000 0.5835000 37.33000 0.7342000 37.00000 0.9070000 0.3317000      1.167000  
1 1 1 17 21 20 o 17.17000 0.9007000 17.26000 1.145000  17.08000 1.391000  0.1752000      1.801000  
1 1 1 17 21 21 o 25.76000 0.6598000 25.15000 0.8626000 26.38000 0.9987000 -1.232000      1.320000  
1 1 1 17 21 22 o 20.93000 0.7626000 20.46000 1.018000  21.39000 1.135000  -0.9270000     1.525000  
1 1 1 17 21 23 o 19.61000 0.8020000 18.63000 1.107000  20.59000 1.161000  -1.956000      1.604000  
1 1 1 17 21 24 o 33.07000 0.5939000 33.09000 0.7714000 33.06000 0.9031000 0.2626000E-01  1.188000  
1 1 1 17 21 25 o 12.79000 1.321000  10.51000 2.152000  15.08000 1.531000  -4.567000      2.641000  
1 1 1 17 21 26 o 10.21000 1.522000  10.27000 2.021000  10.15000 2.276000  0.1226000      3.043000  
1 1 1 17 21 27 o 15.50000 1.124000  15.76000 1.613000  15.23000 1.567000  0.5353000      2.249000  
1 1 1 17 21 28 o 30.43000 0.8719000 29.17000 1.337000  31.69000 1.120000  -2.520000      1.744000  
1 1 1 17 21 29 o 15.56000 1.756000  ?        ?         15.56000 1.756000  ?              ?         
1 1 1 17 21 30 o 29.29000 1.437000  ?        ?         29.29000 1.437000  ?              ?         
1 1 1 17 21 31 o 26.78000 1.499000  ?        ?         26.78000 1.499000  ?              ?         
1 1 1 17 21 32 o 7.956000 2.996000  ?        ?         7.956000 2.996000  ?              ?         
1 1 1 17 21 33 o 26.66000 1.532000  ?        ?         26.66000 1.532000  ?              ?         
1 1 1 17 21 34 o 34.66000 1.396000  ?        ?         34.66000 1.396000  ?              ?         
1 1 1 17 21 35 o 7.338000 2.961000  ?        ?         7.338000 2.961000  ?              ?         
1 1 1 17 22 0  o 25.49000 1.056000  25.49000 1.056000  25.49000 1.056000  0.000000       0.000000  
1 1 1 17 22 1  o 8.614000 1.660000  9.014000 2.125000  8.214000 2.550000  0.8004000      3.320000  
1 1 1 17 22 2  f 21.83000 0.9569000 21.88000 0.9954000 21.79000 1.635000  0.8947000E-01  1.914000  
1 1 1 17 22 3  o 49.48000 0.5868000 49.56000 0.7218000 49.39000 0.9253000 0.1747000      1.174000  
1 1 1 17 22 4  o 16.30000 1.422000  8.830000 2.417000  23.76000 1.497000  -14.93000      2.843000  
1 1 1 17 22 5  o 6.679000 1.660000  7.601000 2.302000  5.757000 2.391000  1.844000       3.319000  
1 1 1 17 22 6  o 12.56000 1.339000  11.58000 1.959000  13.53000 1.827000  -1.947000      2.679000  
1 1 1 17 22 7  o 41.97000 0.6434000 42.17000 0.9212000 41.78000 0.8986000 0.3952000      1.287000  
1 1 1 17 22 8  o 35.37000 0.6227000 35.12000 0.8492000 35.61000 0.9110000 -0.4862000     1.245000  
1 1 1 17 22 9  o 18.28000 1.107000  18.03000 1.739000  18.53000 1.370000  -0.5021000     2.214000  
1 1 1 17 22 10 o 18.76000 0.9099000 18.51000 1.251000  19.01000 1.322000  -0.5037000     1.820000  
1 1 1 17 22 11 o 15.62000 1.167000  15.80000 1.422000  15.44000 1.850000  0.3607000      2.333000  
1 1 1 17 22 12 o 23.09000 0.7980000 22.60000 0.9110000 23.58000 1.310000  -0.9867000     1.596000  
1 1 1 17 22 13 o 40.15000 0.5781000 40.49000 0.7103000 39.81000 0.9123000 0.6795000      1.156000  
1 1 1 17 22 14 o 19.97000 0.7839000 18.47000 1.034000  21.48000 1.178000  -3.013000      1.568000  
1 1 1 17 22 15 o 29.39000 0.6152000 29.16000 0.7591000 29.62000 0.9684000 -0.4543000     1.230000  
1 1 1 17 22 16 f 14.08000 1.089000  14.71000 1.283000  13.46000 1.759000  1.247000       2.177000  
1 1 1 17 22 17 o 14.42000 1.223000  13.66000 1.847000  15.18000 1.604000  -1.516000      2.447000  
1 1 1 17 22 18 o 41.68000 0.5981000 41.70000 0.7938000 41.67000 0.8948000 0.2274000E-01  1.196000  
1 1 1 17 22 19 o 30.70000 0.6158000 30.12000 0.7936000 31.28000 0.9418000 -1.162000      1.232000  
1 1 1 17 22 20 o 15.73000 1.068000  15.63000 1.274000  15.82000 1.714000  -0.1932000     2.135000  
1 1 1 17 22 21 f 13.61000 1.244000  14.18000 1.420000  13.04000 2.043000  1.140000       2.488000  
1 1 1 17 22 22 o 7.704000 1.706000  7.006000 2.331000  8.401000 2.492000  -1.396000      3.412000  
1 1 1 17 22 23 o 15.00000 1.038000  15.50000 1.298000  14.51000 1.620000  0.9909000      2.076000  
1 1 1 17 22 24 o 37.45000 0.5910000 37.42000 0.7542000 37.48000 0.9101000 -0.5172000E-01 1.182000  
1 1 1 17 22 25 o 12.66000 1.458000  12.71000 1.817000  12.62000 2.281000  0.9197000E-01  2.916000  
1 1 1 17 22 26 f 57.11000 0.8022000 56.93000 1.064000  57.29000 1.201000  -0.3544000     1.604000  
1 1 1 17 22 27 o 30.12000 0.9878000 31.49000 1.544000  28.75000 1.232000  2.739000       1.976000  
1 1 1 17 22 28 o 28.39000 1.217000  ?        ?         28.39000 1.217000  ?              ?         
1 1 1 17 22 29 o 13.72000 2.591000  ?        ?         13.72000 2.591000  ?              ?         
1 1 1 17 22 30 o 15.18000 2.327000  ?        ?         15.18000 2.327000  ?              ?         
1 1 1 17 22 31 o 16.19000 2.131000  ?        ?         16.19000 2.131000  ?              ?         
1 1 1 17 22 33 o 8.901000 3.011000  ?        ?         8.901000 3.011000  ?              ?         
1 1 1 17 23 0  o 42.04000 0.9195000 42.04000 0.9195000 42.04000 0.9195000 0.000000       0.000000  
1 1 1 17 23 1  o 38.17000 0.6540000 38.21000 0.9220000 38.13000 0.9277000 0.7655000E-01  1.308000  
1 1 1 17 23 2  f 38.10000 0.5448000 38.45000 0.7767000 37.74000 0.7641000 0.7109000      1.090000  
1 1 1 17 23 3  o 24.30000 0.8094000 22.06000 1.229000  26.53000 1.053000  -4.473000      1.619000  
1 1 1 17 23 4  o 17.01000 0.9444000 15.66000 1.313000  18.37000 1.358000  -2.707000      1.889000  
1 1 1 17 23 5  o 24.93000 0.7035000 24.69000 0.9204000 25.17000 1.064000  -0.4825000     1.407000  
1 1 1 17 23 6  o 28.00000 0.7322000 27.63000 1.063000  28.38000 1.007000  -0.7485000     1.464000  
1 1 1 17 23 7  o 33.95000 0.6383000 32.39000 0.8790000 35.50000 0.9259000 -3.109000      1.277000  
1 1 1 17 23 8  o 14.20000 1.199000  14.44000 1.600000  13.95000 1.785000  0.4906000      2.397000  
1 1 1 17 23 9  o 34.48000 0.6337000 34.60000 0.8486000 34.36000 0.9414000 0.2418000      1.267000  
1 1 1 17 23 10 o 23.73000 0.7858000 23.08000 0.8997000 24.38000 1.288000  -1.304000      1.572000  
1 1 1 17 23 11 o 39.42000 0.6412000 39.92000 0.7107000 38.92000 1.067000  0.9973000      1.282000  
1 1 1 17 23 12 o 32.26000 0.5966000 31.73000 0.7419000 32.78000 0.9345000 -1.050000      1.193000  
1 1 1 17 23 13 o 14.67000 1.046000  14.74000 1.275000  14.60000 1.660000  0.1408000      2.093000  
1 1 1 17 23 14 o 20.95000 0.7627000 20.59000 0.9528000 21.31000 1.191000  -0.7203000     1.525000  
1 1 1 17 23 15 o 9.988000 1.497000  11.35000 1.625000  8.623000 2.514000  2.731000       2.994000  
1 1 1 17 23 16 o 39.74000 0.5700000 40.39000 0.7113000 39.08000 0.8910000 1.306000       1.140000  
1 1 1 17 23 17 o 23.79000 0.6991000 23.90000 0.8732000 23.68000 1.092000  0.2148000      1.398000  
1 1 1 17 23 18 o 8.564000 1.576000  10.23000 1.852000  6.903000 2.551000  3.322000       3.153000  
1 1 1 17 23 19 o 28.21000 0.6410000 27.46000 0.8229000 28.96000 0.9829000 -1.503000      1.282000  
1 1 1 17 23 20 f 6.833000 1.772000  6.521000 2.490000  7.145000 2.523000  -0.6241000     3.545000  
1 1 1 17 23 21 o 23.56000 0.9158000 23.46000 1.463000  23.67000 1.102000  -0.2105000     1.832000  
1 1 1 17 23 22 o 40.19000 0.5884000 40.51000 0.7539000 39.88000 0.9037000 0.6312000      1.177000  
1 1 1 17 23 23 o 16.33000 1.163000  16.21000 1.419000  16.45000 1.844000  -0.2359000     2.327000  
1 1 1 17 23 24 o 13.36000 1.644000  14.08000 1.608000  12.65000 2.868000  1.435000       3.288000  
1 1 1 17 23 25 o 23.00000 1.168000  23.23000 1.850000  22.77000 1.425000  0.4636000      2.335000  
1 1 1 17 23 26 o 19.75000 1.341000  20.28000 2.109000  19.22000 1.656000  1.063000       2.682000  
1 1 1 17 23 27 o 26.57000 1.320000  ?        ?         26.57000 1.320000  ?              ?         
1 1 1 17 23 28 o 33.99000 1.486000  ?        ?         33.99000 1.486000  ?              ?         
1 1 1 17 23 29 o 5.766000 2.620000  ?        ?         5.766000 2.620000  ?              ?         
1 1 1 17 23 30 o 39.96000 1.405000  ?        ?         39.96000 1.405000  ?              ?         
1 1 1 17 23 31 o 21.11000 1.718000  ?        ?         21.11000 1.718000  ?              ?         
1 1 1 17 24 0  o 12.84000 1.579000  12.84000 1.579000  12.84000 1.579000  0.000000       0.000000  
1 1 1 17 24 1  o 7.890000 1.587000  6.344000 2.402000  9.436000 2.074000  -3.092000      3.173000  
1 1 1 17 24 2  o 35.27000 0.5777000 34.81000 0.8611000 35.74000 0.7704000 -0.9259000     1.155000  
1 1 1 17 24 3  o 33.61000 0.6725000 34.64000 1.092000  32.58000 0.7851000 2.061000       1.345000  
1 1 1 17 24 4  o 29.05000 0.6731000 27.56000 1.079000  30.54000 0.8046000 -2.979000      1.346000  
1 1 1 17 24 5  o 44.99000 0.6564000 44.69000 0.9341000 45.29000 0.9224000 -0.5989000     1.313000  
1 1 1 17 24 6  o 38.26000 0.7915000 37.78000 1.288000  38.75000 0.9204000 -0.9742000     1.583000  
1 1 1 17 24 7  o 21.31000 0.8446000 20.19000 1.204000  22.44000 1.185000  -2.251000      1.689000  
1 1 1 17 24 8  o 44.88000 0.6851000 44.31000 0.8299000 45.44000 1.090000  -1.131000      1.370000  
1 1 1 17 24 9  o 27.72000 0.7248000 27.39000 0.8076000 28.05000 1.204000  -0.6542000     1.450000  
1 1 1 17 24 10 o 26.41000 0.6678000 25.99000 0.8247000 26.83000 1.051000  -0.8400000     1.336000  
1 1 1 17 24 11 o 32.00000 0.5990000 31.92000 0.7458000 32.09000 0.9374000 -0.1700000     1.198000  
1 1 1 17 24 12 o 7.116000 1.662000  7.839000 2.215000  6.392000 2.479000  1.447000       3.324000  
1 1 1 17 24 13 o 22.23000 0.7292000 21.80000 0.9203000 22.67000 1.131000  -0.8654000     1.458000  
1 1 1 17 24 14 o 17.39000 0.8751000 16.76000 1.132000  18.02000 1.335000  -1.261000      1.750000  
1 1 1 17 24 15 o 26.40000 0.6541000 26.06000 0.8216000 26.74000 1.018000  -0.6823000     1.308000  
1 1 1 17 24 16 o 19.69000 0.8163000 19.90000 0.9947000 19.48000 1.295000  0.4217000      1.633000  
1 1 1 17 24 17 o 31.14000 0.6104000 30.97000 0.7578000 31.30000 0.9571000 -0.3277000     1.221000  
1 1 1 17 24 18 o 15.54000 1.026000  15.20000 1.347000  15.88000 1.549000  -0.6734000     2.053000  
1 1 1 17 24 19 o 28.69000 0.6408000 28.05000 0.8002000 29.33000 1.001000  -1.277000      1.282000  
1 1 1 17 24 20 o 28.69000 0.7431000 29.50000 0.8202000 27.89000 1.239000  1.617000       1.486000  
1 1 1 17 24 21 o 7.300000 1.864000  7.573000 2.490000  7.027000 2.776000  0.5460000      3.729000  
1 1 1 17 24 22 o 32.74000 0.7462000 32.87000 0.9284000 32.60000 1.169000  0.2682000      1.492000  
1 1 1 17 24 23 o 5.774000 1.782000  5.157000 2.352000  6.391000 2.678000  -1.234000      3.564000  
1 1 1 17 24 24 o 7.423000 2.869000  ?        ?         7.423000 2.869000  ?              ?         
1 1 1 17 24 25 o 9.368000 2.899000  ?        ?         9.368000 2.899000  ?              ?         
1 1 1 17 24 26 o 10.57000 3.220000  ?        ?         10.57000 3.220000  ?              ?         
1 1 1 17 24 27 o 30.64000 1.526000  ?        ?         30.64000 1.526000  ?              ?         
1 1 1 17 25 0  o 28.04000 0.8390000 28.04000 0.8390000 28.04000 0.8390000 0.000000       0.000000  
1 1 1 17 25 1  o 13.10000 1.122000  12.68000 1.703000  13.51000 1.460000  -0.8273000     2.244000  
1 1 1 17 25 2  o 10.77000 1.384000  10.23000 2.168000  11.31000 1.720000  -1.079000      2.768000  
1 1 1 17 25 3  o 14.05000 1.448000  11.69000 2.621000  16.42000 1.231000  -4.727000      2.896000  
1 1 1 17 25 4  o 38.03000 0.6078000 38.43000 0.9374000 37.63000 0.7741000 0.7991000      1.216000  
1 1 1 17 25 5  o 20.88000 1.119000  18.71000 2.019000  23.05000 0.9656000 -4.333000      2.238000  
1 1 1 17 25 6  o 26.47000 0.7107000 27.11000 1.090000  25.84000 0.9122000 1.278000       1.421000  
1 1 1 17 25 7  o 23.15000 0.7212000 22.86000 1.002000  23.43000 1.038000  -0.5763000     1.442000  
1 1 1 17 25 8  o 9.164000 1.703000  6.776000 2.337000  11.55000 2.479000  -4.776000      3.407000  
1 1 1 17 25 9  o 12.43000 1.301000  12.24000 1.647000  12.61000 2.015000  -0.3705000     2.602000  
1 1 1 17 25 10 o 36.85000 0.5934000 37.00000 0.7330000 36.71000 0.9333000 0.2911000      1.187000  
1 1 1 17 25 11 o 51.91000 0.6053000 51.53000 0.7499000 52.28000 0.9503000 -0.7519000     1.211000  
1 1 1 17 25 12 o 25.62000 0.7331000 24.47000 1.038000  26.77000 1.036000  -2.305000      1.466000  
1 1 1 17 25 13 o 27.10000 0.6656000 27.29000 0.8134000 26.91000 1.054000  0.3822000      1.331000  
1 1 1 17 25 14 o 15.91000 1.019000  17.12000 1.143000  14.70000 1.687000  2.421000       2.038000  
1 1 1 17 25 15 o 38.72000 0.5795000 38.57000 0.7192000 38.87000 0.9088000 -0.2981000     1.159000  
1 1 1 17 25 16 o 33.46000 0.6049000 32.43000 0.7624000 34.49000 0.9394000 -2.061000      1.210000  
1 1 1 17 25 17 o 18.47000 1.055000  19.13000 1.060000  17.81000 1.826000  1.325000       2.111000  
1 1 1 17 25 18 o 25.55000 0.8328000 25.58000 0.9313000 25.53000 1.381000  0.5660000E-01  1.666000  
1 1 1 17 25 19 o 11.09000 1.691000  11.07000 1.899000  11.10000 2.798000  -0.3065000E-01 3.382000  
1 1 1 17 25 20 o 16.33000 1.226000  17.75000 1.216000  14.91000 2.130000  2.839000       2.453000  
1 1 1 17 25 21 o 19.91000 1.004000  19.36000 1.235000  20.45000 1.583000  -1.097000      2.008000  
1 1 1 17 25 22 o 12.06000 1.669000  10.42000 2.353000  13.70000 2.366000  -3.279000      3.337000  
1 1 1 17 25 23 o 14.19000 1.781000  11.73000 2.985000  16.65000 1.945000  -4.918000      3.563000  
1 1 1 17 25 24 o 22.67000 1.469000  ?        ?         22.67000 1.469000  ?              ?         
1 1 1 17 25 25 o 13.38000 2.644000  ?        ?         13.38000 2.644000  ?              ?         
1 1 1 17 26 0  o 3.278000 2.216000  3.278000 2.216000  3.278000 2.216000  0.000000       0.000000  
1 1 1 17 26 1  o 7.278000 1.708000  8.423000 2.446000  6.133000 2.384000  2.290000       3.416000  
1 1 1 17 26 2  o 13.22000 1.220000  14.42000 1.790000  12.02000 1.660000  2.393000       2.441000  
1 1 1 17 26 3  o 14.05000 1.464000  15.43000 2.441000  12.67000 1.616000  2.768000       2.928000  
1 1 1 17 26 4  o 16.41000 1.361000  15.67000 2.424000  17.15000 1.239000  -1.476000      2.722000  
1 1 1 17 26 5  o 20.10000 0.8699000 20.24000 1.332000  19.97000 1.119000  0.2693000      1.740000  
1 1 1 17 26 6  f 34.61000 0.6040000 34.62000 0.8139000 34.59000 0.8925000 0.2837000E-01  1.208000  
1 1 1 17 26 7  o 15.93000 1.006000  15.84000 1.348000  16.02000 1.493000  -0.1782000     2.011000  
1 1 1 17 26 8  o 40.82000 0.5532000 41.30000 0.7837000 40.34000 0.7810000 0.9618000      1.106000  
1 1 1 17 26 9  o 37.66000 0.6078000 37.22000 0.7964000 38.09000 0.9183000 -0.8657000     1.216000  
1 1 1 17 26 10 o 22.60000 0.6980000 22.71000 0.9904000 22.48000 0.9838000 0.2324000      1.396000  
1 1 1 17 26 11 o 11.68000 1.383000  10.82000 1.925000  12.53000 1.988000  -1.701000      2.767000  
1 1 1 17 26 12 o 18.59000 0.8807000 18.77000 1.109000  18.40000 1.368000  0.3678000      1.761000  
1 1 1 17 26 13 o 20.75000 0.8097000 20.41000 1.041000  21.09000 1.240000  -0.6794000     1.619000  
1 1 1 17 26 14 o 26.54000 0.7955000 26.55000 0.8279000 26.52000 1.359000  0.2474000E-01  1.591000  
1 1 1 17 26 15 o 13.87000 1.331000  13.04000 1.494000  14.71000 2.203000  -1.667000      2.662000  
1 1 1 17 26 16 o 15.26000 1.235000  14.77000 1.359000  15.76000 2.063000  -0.9908000     2.471000  
1 1 1 17 26 17 o 11.51000 1.668000  11.66000 1.803000  11.37000 2.806000  0.2867000      3.335000  
1 1 1 17 26 18 o 24.62000 0.8919000 23.18000 1.087000  26.06000 1.414000  -2.888000      1.784000  
1 1 1 17 26 19 o 25.32000 0.8869000 24.27000 1.069000  26.36000 1.415000  -2.087000      1.774000  
1 1 1 17 26 20 o 13.71000 1.514000  14.14000 1.754000  13.29000 2.467000  0.8452000      3.027000  
1 1 1 17 26 21 o 32.54000 0.9403000 32.41000 1.427000  32.66000 1.224000  -0.2535000     1.881000  
1 1 1 17 26 22 o 33.47000 0.9259000 33.04000 1.426000  33.89000 1.181000  -0.8450000     1.852000  
1 1 1 17 26 23 o 16.83000 1.802000  ?        ?         16.83000 1.802000  ?              ?         
1 1 1 17 27 0  f 37.20000 0.8135000 37.20000 0.8135000 37.20000 0.8135000 0.000000       0.000000  
1 1 1 17 27 1  o 10.15000 1.753000  8.434000 2.694000  11.87000 2.242000  -3.432000      3.505000  
1 1 1 17 27 2  o 6.251000 1.873000  7.614000 3.036000  4.888000 2.194000  2.725000       3.746000  
1 1 1 17 27 3  o 18.97000 0.9282000 18.57000 1.475000  19.36000 1.127000  -0.7881000     1.856000  
1 1 1 17 27 4  o 11.06000 1.432000  12.06000 1.787000  10.06000 2.239000  1.995000       2.864000  
1 1 1 17 27 5  o 20.25000 0.8052000 20.48000 1.070000  20.01000 1.203000  0.4743000      1.610000  
1 1 1 17 27 6  o 21.96000 0.7270000 21.97000 1.040000  21.95000 1.017000  0.2483000E-01  1.454000  
1 1 1 17 27 7  o 28.56000 0.6089000 28.60000 0.8719000 28.51000 0.8501000 0.9148000E-01  1.218000  
1 1 1 17 27 8  o 14.92000 1.016000  15.80000 1.341000  14.04000 1.525000  1.754000       2.031000  
1 1 1 17 27 9  o 17.58000 0.8706000 17.31000 1.243000  17.84000 1.219000  -0.5312000     1.741000  
1 1 1 17 27 10 o 13.22000 1.144000  13.21000 1.623000  13.24000 1.613000  -0.2969000E-01 2.289000  
1 1 1 17 27 11 o 7.623000 1.794000  7.238000 2.404000  8.008000 2.663000  -0.7698000     3.588000  
1 1 1 17 27 12 o 5.985000 1.702000  4.951000 2.148000  7.019000 2.640000  -2.068000      3.403000  
1 1 1 17 27 13 o 4.489000 1.475000  4.504000 2.049000  4.475000 2.122000  0.2914000E-01  2.950000  
1 1 1 17 27 14 f 29.63000 0.6686000 30.28000 0.8444000 28.98000 1.037000  1.294000       1.337000  
1 1 1 17 27 15 f 11.53000 1.719000  10.28000 2.129000  12.77000 2.698000  -2.482000      3.437000  
1 1 1 17 27 16 o 12.89000 1.573000  12.22000 1.818000  13.56000 2.568000  -1.344000      3.146000  
1 1 1 17 27 17 o 29.88000 0.7949000 29.96000 0.8775000 29.81000 1.326000  0.1497000      1.590000  
1 1 1 17 27 18 o 9.833000 1.746000  12.25000 1.899000  7.415000 2.930000  4.837000       3.491000  
1 1 1 17 27 19 o 20.75000 1.065000  21.15000 1.300000  20.34000 1.688000  0.8077000      2.131000  
1 1 1 17 27 20 o 23.18000 1.112000  22.22000 1.710000  24.13000 1.420000  -1.908000      2.223000  
1 1 1 17 27 21 o 7.592000 2.865000  ?        ?         7.592000 2.865000  ?              ?         
1 1 1 17 28 0  o 41.30000 1.262000  41.30000 1.262000  41.30000 1.262000  0.000000       0.000000  
1 1 1 17 28 1  o 17.62000 1.282000  16.98000 2.228000  18.26000 1.267000  -1.281000      2.563000  
1 1 1 17 28 2  o 14.82000 1.246000  14.66000 1.873000  14.99000 1.645000  -0.3298000     2.493000  
1 1 1 17 28 3  o 15.99000 1.120000  16.69000 1.324000  15.29000 1.807000  1.402000       2.240000  
1 1 1 17 28 4  o 5.367000 1.624000  5.609000 2.293000  5.125000 2.301000  0.4839000      3.248000  
1 1 1 17 28 5  o 12.23000 1.260000  12.71000 1.712000  11.74000 1.848000  0.9645000      2.519000  
1 1 1 17 28 6  o 20.07000 0.8197000 21.58000 1.094000  18.56000 1.221000  3.022000       1.639000  
1 1 1 17 28 7  f 27.22000 0.6490000 27.37000 0.9208000 27.07000 0.9150000 0.2979000      1.298000  
1 1 1 17 28 8  f 17.56000 0.9945000 15.03000 1.464000  20.09000 1.347000  -5.053000      1.989000  
1 1 1 17 28 9  o 28.19000 0.7057000 29.22000 0.8798000 27.16000 1.104000  2.064000       1.411000  
1 1 1 17 28 10 o 16.72000 1.071000  17.00000 1.318000  16.43000 1.689000  0.5747000      2.142000  
1 1 1 17 28 11 o 7.420000 1.784000  8.274000 2.386000  6.566000 2.652000  1.708000       3.567000  
1 1 1 17 28 12 o 4.641000 1.510000  4.250000 1.971000  5.032000 2.289000  -0.7821000     3.021000  
1 1 1 17 28 13 o 7.448000 1.801000  6.454000 2.385000  8.442000 2.700000  -1.988000      3.602000  
1 1 1 17 28 14 o 11.22000 1.560000  11.00000 1.984000  11.45000 2.409000  -0.4512000     3.121000  
1 1 1 17 28 15 o 11.76000 1.515000  10.87000 2.007000  12.65000 2.269000  -1.773000      3.029000  
1 1 1 17 28 16 o 29.22000 0.7039000 29.43000 0.8782000 29.00000 1.100000  0.4321000      1.408000  
1 1 1 17 28 17 o 10.83000 1.728000  10.67000 2.401000  10.98000 2.484000  -0.3067000     3.455000  
1 1 1 17 28 18 o 13.52000 1.658000  14.73000 2.499000  12.31000 2.178000  2.423000       3.315000  
1 1 1 17 28 19 o 11.62000 2.330000  12.52000 2.830000  10.73000 3.701000  1.795000       4.659000  
1 1 1 17 28 20 o 10.67000 3.643000  ?        ?         10.67000 3.643000  ?              ?         
1 1 1 17 29 0  o 32.72000 1.357000  32.72000 1.357000  32.72000 1.357000  0.000000       0.000000  
1 1 1 17 29 1  o 18.38000 1.248000  18.03000 1.275000  18.73000 2.146000  -0.6966000     2.496000  
1 1 1 17 29 2  o 33.80000 0.6293000 34.84000 0.8183000 32.77000 0.9563000 2.076000       1.259000  
1 1 1 17 29 3  f 14.86000 1.326000  14.65000 1.899000  15.06000 1.851000  -0.4096000     2.652000  
1 1 1 17 29 4  o 11.03000 1.695000  10.91000 2.021000  11.14000 2.722000  -0.2297000     3.390000  
1 1 1 17 29 5  o 12.02000 1.562000  11.04000 1.978000  12.99000 2.419000  -1.947000      3.125000  
1 1 1 17 29 6  o 14.53000 1.209000  14.68000 1.502000  14.37000 1.893000  0.3113000      2.417000  
1 1 1 17 29 7  o 17.90000 0.9634000 17.71000 1.261000  18.10000 1.457000  -0.3914000     1.927000  
1 1 1 17 29 8  o 20.96000 0.8738000 22.21000 1.050000  19.71000 1.397000  2.499000       1.748000  
1 1 1 17 29 9  o 16.55000 1.065000  16.95000 1.312000  16.14000 1.679000  0.8004000      2.131000  
1 1 1 17 29 10 o 9.895000 1.682000  10.36000 2.097000  9.432000 2.631000  0.9268000      3.365000  
1 1 1 17 29 11 o 23.43000 0.7807000 22.52000 1.023000  24.34000 1.179000  -1.826000      1.561000  
1 1 1 17 29 12 o 10.54000 1.624000  11.00000 1.989000  10.09000 2.568000  0.9087000      3.248000  
1 1 1 17 29 13 o 15.13000 1.145000  14.48000 1.471000  15.78000 1.754000  -1.301000      2.289000  
1 1 1 17 29 14 o 7.135000 1.834000  7.506000 2.509000  6.764000 2.675000  0.7420000      3.667000  
1 1 1 17 29 15 o 8.055000 1.840000  6.743000 2.472000  9.367000 2.726000  -2.624000      3.680000  
1 1 1 17 29 16 o 10.48000 2.136000  11.16000 2.350000  9.803000 3.567000  1.352000       4.272000  
1 1 1 17 29 17 o 21.62000 1.556000  23.53000 1.779000  19.70000 2.554000  3.825000       3.113000  
1 1 1 17 29 18 o 19.69000 2.503000  ?        ?         19.69000 2.503000  ?              ?         
1 1 1 17 30 0  o 3.936000 2.533000  3.936000 2.533000  3.936000 2.533000  0.000000       0.000000  
1 1 1 17 30 1  o 11.96000 2.019000  11.76000 1.845000  12.16000 3.593000  -0.3947000     4.039000  
1 1 1 17 30 2  o 9.516000 2.178000  8.057000 2.429000  10.97000 3.616000  -2.918000      4.356000  
1 1 1 17 30 3  o 8.371000 1.955000  7.801000 2.449000  8.941000 3.049000  -1.140000      3.911000  
1 1 1 17 30 4  o 19.42000 0.9513000 20.80000 1.093000  18.04000 1.557000  2.763000       1.903000  
1 1 1 17 30 5  o 27.59000 0.8250000 27.72000 0.9099000 27.46000 1.376000  0.2615000      1.650000  
1 1 1 17 30 6  o 22.12000 0.9427000 21.83000 1.058000  22.42000 1.560000  -0.5910000     1.885000  
1 1 1 17 30 7  o 14.53000 1.221000  14.72000 1.499000  14.33000 1.928000  0.3879000      2.442000  
1 1 1 17 30 8  o 24.06000 0.7829000 23.81000 0.9969000 24.30000 1.208000  -0.4950000     1.566000  
1 1 1 17 30 9  o 21.63000 0.8406000 21.55000 1.045000  21.72000 1.317000  -0.1757000     1.681000  
1 1 1 17 30 10 o 8.668000 1.832000  8.893000 2.456000  8.442000 2.719000  0.4510000      3.664000  
1 1 1 17 30 11 o 6.762000 1.824000  6.548000 2.490000  6.976000 2.666000  -0.4278000     3.648000  
1 1 1 17 30 12 o 4.950000 1.589000  4.654000 2.131000  5.245000 2.358000  -0.5906000     3.178000  
1 1 1 17 30 13 o 12.38000 1.962000  14.05000 1.649000  10.70000 3.561000  3.350000       3.924000  
1 1 1 17 30 14 o 25.24000 1.222000  27.33000 1.120000  23.15000 2.173000  4.176000       2.444000  
1 1 1 17 30 15 o 11.77000 2.096000  11.50000 2.303000  12.04000 3.502000  -0.5424000     4.192000  
1 1 1 17 30 16 o 15.81000 1.943000  17.51000 2.091000  14.11000 3.274000  3.392000       3.885000  
1 1 1 17 30 17 o 18.44000 2.602000  ?        ?         18.44000 2.602000  ?              ?         
1 1 1 17 31 0  o 4.063000 2.700000  4.063000 2.700000  4.063000 2.700000  0.000000       0.000000  
1 1 1 17 31 1  o 10.18000 2.043000  10.77000 2.795000  9.596000 2.981000  1.169000       4.087000  
1 1 1 17 31 2  o 28.60000 0.7963000 29.65000 1.079000  27.54000 1.171000  2.104000       1.593000  
1 1 1 17 31 3  o 17.99000 1.249000  17.10000 1.615000  18.89000 1.905000  -1.796000      2.497000  
1 1 1 17 31 4  o 19.92000 1.099000  21.09000 1.127000  18.75000 1.888000  2.343000       2.199000  
1 1 1 17 31 5  o 13.97000 1.266000  13.30000 1.646000  14.64000 1.923000  -1.333000      2.531000  
1 1 1 17 31 6  o 15.37000 1.305000  13.67000 1.618000  17.07000 2.047000  -3.407000      2.610000  
1 1 1 17 31 7  o 18.09000 1.145000  16.64000 1.444000  19.54000 1.778000  -2.893000      2.290000  
1 1 1 17 31 8  f 13.21000 1.546000  12.30000 1.921000  14.12000 2.422000  -1.825000      3.091000  
1 1 1 17 31 9  o 11.20000 2.054000  12.11000 1.946000  10.29000 3.619000  1.822000       4.109000  
1 1 1 17 31 10 o 7.272000 2.107000  6.044000 2.422000  8.500000 3.448000  -2.456000      4.214000  
1 1 1 17 31 11 o 11.98000 1.895000  15.14000 1.522000  8.814000 3.471000  6.328000       3.790000  
1 1 1 17 31 12 o 30.60000 1.043000  32.05000 0.9219000 29.15000 1.871000  2.900000       2.086000  
1 1 1 17 31 13 o 7.408000 2.110000  6.641000 2.612000  8.175000 3.314000  -1.534000      4.219000  
1 1 1 17 31 14 o 13.35000 2.167000  15.71000 2.649000  10.99000 3.431000  4.725000       4.335000  
1 1 1 17 31 15 o 7.040000 3.072000  ?        ?         7.040000 3.072000  ?              ?         
1 1 1 17 31 16 o 10.48000 3.358000  ?        ?         10.48000 3.358000  ?              ?         
1 1 1 17 32 0  f 3.568000 2.409000  3.568000 2.409000  3.568000 2.409000  0.000000       0.000000  
1 1 1 17 32 1  o 16.36000 1.234000  17.48000 1.797000  15.24000 1.691000  2.240000       2.468000  
1 1 1 17 32 2  o 13.43000 1.562000  12.77000 2.503000  14.09000 1.870000  -1.320000      3.125000  
1 1 1 17 32 3  o 11.71000 1.722000  14.17000 2.229000  9.263000 2.626000  4.902000       3.444000  
1 1 1 17 32 4  o 10.18000 1.985000  10.58000 2.729000  9.773000 2.883000  0.8050000      3.970000  
1 1 1 17 32 5  o 18.63000 1.622000  18.29000 1.621000  18.98000 2.809000  -0.6887000     3.243000  
1 1 1 17 32 6  o 8.779000 2.273000  5.784000 2.526000  11.77000 3.780000  -5.989000      4.547000  
1 1 1 17 32 7  o 17.23000 1.876000  19.20000 1.655000  15.25000 3.367000  3.950000       3.752000  
1 1 1 17 32 8  o 7.399000 2.131000  5.692000 2.519000  9.106000 3.437000  -3.414000      4.262000  
1 1 1 17 32 9  o 8.740000 2.175000  9.286000 2.850000  8.194000 3.287000  1.092000       4.351000  
1 1 1 17 32 10 o 12.21000 2.075000  12.94000 2.334000  11.48000 3.430000  1.465000       4.149000  
1 1 1 17 32 11 o 9.971000 2.360000  11.18000 3.267000  8.761000 3.406000  2.420000       4.719000  
1 1 1 17 32 12 o 8.415000 2.334000  8.794000 3.304000  8.036000 3.299000  0.7585000      4.669000  
1 1 1 17 32 13 o 9.787000 3.431000  ?        ?         9.787000 3.431000  ?              ?         
1 1 1 17 32 14 o 14.21000 3.123000  ?        ?         14.21000 3.123000  ?              ?         
1 1 1 17 33 0  o 4.504000 2.848000  4.504000 2.848000  4.504000 2.848000  0.000000       0.000000  
1 1 1 17 33 1  o 7.703000 2.173000  6.851000 2.718000  8.556000 3.391000  -1.705000      4.346000  
1 1 1 17 33 2  o 20.09000 2.763000  ?        ?         20.09000 2.763000  ?              ?         
1 1 1 17 33 3  o 17.50000 1.652000  14.33000 2.122000  20.66000 2.533000  -6.328000      3.304000  
1 1 1 17 33 4  o 27.07000 2.090000  ?        ?         27.07000 2.090000  ?              ?         
1 1 1 17 33 5  o 9.065000 2.316000  8.364000 2.870000  9.766000 3.635000  -1.402000      4.632000  
1 1 1 17 33 6  o 7.060000 2.011000  8.137000 2.849000  5.982000 2.838000  2.155000       4.021000  
1 1 1 17 33 7  o 8.638000 2.225000  9.248000 2.956000  8.029000 3.326000  1.220000       4.449000  
1 1 1 17 33 8  o 7.830000 2.143000  7.023000 2.841000  8.636000 3.210000  -1.613000      4.286000  
1 1 1 17 33 9  o 7.728000 2.099000  5.961000 2.601000  9.494000 3.296000  -3.533000      4.198000  
1 1 1 17 33 10 o 6.067000 2.006000  6.329000 2.944000  5.805000 2.724000  0.5244000      4.011000  
1 1 1 17 33 11 o 9.752000 2.482000  10.63000 3.668000  8.869000 3.345000  1.766000       4.964000  
1 1 1 17 33 12 o 9.634000 3.415000  ?        ?         9.634000 3.415000  ?              ?         
1 1 1 17 33 13 o 14.16000 3.046000  ?        ?         14.16000 3.046000  ?              ?         
1 1 1 17 34 3  o 6.591000 3.033000  6.591000 3.033000  ?        ?         ?              ?         
1 1 1 17 34 4  o 9.898000 3.705000  9.898000 3.705000  ?        ?         ?              ?         
1 1 1 17 34 5  o 8.681000 3.559000  8.681000 3.559000  ?        ?         ?              ?         
1 1 1 17 34 6  o 9.101000 3.635000  9.101000 3.635000  ?        ?         ?              ?         
1 1 1 17 34 7  f 17.40000 2.042000  18.94000 2.841000  15.86000 2.933000  3.082000       4.083000  
1 1 1 17 34 8  o 16.47000 2.051000  17.57000 2.921000  15.37000 2.880000  2.196000       4.102000  
1 1 1 17 34 9  o 7.496000 2.270000  8.635000 3.491000  6.357000 2.902000  2.278000       4.540000  
1 1 1 17 34 10 o 11.00000 3.451000  ?        ?         11.00000 3.451000  ?              ?         
1 1 1 18 0  0  o 78.66000 1.504000  78.66000 1.504000  78.66000 1.504000  0.000000       0.000000  
1 1 1 18 0  1  o 119.6000 1.465000  119.6000 1.465000  119.6000 1.465000  0.000000       0.000000  
1 1 1 18 0  2  o 81.56000 1.251000  81.56000 1.251000  81.56000 1.251000  0.000000       0.000000  
1 1 1 18 0  3  o 101.9000 1.277000  101.9000 1.277000  101.9000 1.277000  0.000000       0.000000  
1 1 1 18 0  4  o 48.74000 1.246000  48.74000 1.246000  48.74000 1.246000  0.000000       0.000000  
1 1 1 18 0  5  o 69.37000 0.9661000 69.37000 0.9661000 69.37000 0.9661000 0.000000       0.000000  
1 1 1 18 0  6  o 30.77000 1.108000  30.77000 1.108000  30.77000 1.108000  0.000000       0.000000  
1 1 1 18 0  7  o 74.30000 1.153000  74.30000 1.153000  74.30000 1.153000  0.000000       0.000000  
1 1 1 18 0  8  o 93.85000 1.185000  93.85000 1.185000  93.85000 1.185000  0.000000       0.000000  
1 1 1 18 0  9  o 70.85000 1.356000  70.85000 1.356000  70.85000 1.356000  0.000000       0.000000  
1 1 1 18 0  10 o 40.10000 0.8204000 40.10000 0.8204000 40.10000 0.8204000 0.000000       0.000000  
1 1 1 18 0  11 o 59.87000 0.8683000 59.87000 0.8683000 59.87000 0.8683000 0.000000       0.000000  
1 1 1 18 0  12 o 81.39000 1.047000  81.39000 1.047000  81.39000 1.047000  0.000000       0.000000  
1 1 1 18 0  13 o 11.01000 3.413000  11.01000 3.413000  11.01000 3.413000  0.000000       0.000000  
1 1 1 18 0  14 o 78.64000 1.023000  78.64000 1.023000  78.64000 1.023000  0.000000       0.000000  
1 1 1 18 0  15 o 95.03000 1.187000  95.03000 1.187000  95.03000 1.187000  0.000000       0.000000  
1 1 1 18 0  16 o 123.5000 1.496000  123.5000 1.496000  123.5000 1.496000  0.000000       0.000000  
1 1 1 18 0  17 o 47.41000 0.9628000 47.41000 0.9628000 47.41000 0.9628000 0.000000       0.000000  
1 1 1 18 0  18 o 47.60000 0.7908000 47.60000 0.7908000 47.60000 0.7908000 0.000000       0.000000  
1 1 1 18 0  19 f 4.789000 2.720000  4.789000 2.720000  4.789000 2.720000  0.000000       0.000000  
1 1 1 18 0  20 o 6.104000 2.931000  6.104000 2.931000  6.104000 2.931000  0.000000       0.000000  
1 1 1 18 0  21 o 7.651000 2.811000  7.651000 2.811000  7.651000 2.811000  0.000000       0.000000  
1 1 1 18 0  22 o 50.88000 0.8100000 50.88000 0.8100000 50.88000 0.8100000 0.000000       0.000000  
1 1 1 18 0  23 o 32.08000 0.8384000 32.08000 0.8384000 32.08000 0.8384000 0.000000       0.000000  
1 1 1 18 0  24 o 49.15000 0.8055000 49.15000 0.8055000 49.15000 0.8055000 0.000000       0.000000  
1 1 1 18 0  25 o 25.74000 1.061000  25.74000 1.061000  25.74000 1.061000  0.000000       0.000000  
1 1 1 18 0  26 o 16.70000 2.236000  16.70000 2.236000  16.70000 2.236000  0.000000       0.000000  
1 1 1 18 0  27 o 8.007000 3.928000  8.007000 3.928000  8.007000 3.928000  0.000000       0.000000  
1 1 1 18 0  29 o 4.826000 2.708000  4.826000 2.708000  4.826000 2.708000  0.000000       0.000000  
1 1 1 18 0  30 o 34.35000 0.8618000 34.35000 0.8618000 34.35000 0.8618000 0.000000       0.000000  
1 1 1 18 0  31 o 36.36000 1.072000  36.36000 1.072000  36.36000 1.072000  0.000000       0.000000  
1 1 1 18 0  32 o 6.389000 3.024000  6.389000 3.024000  6.389000 3.024000  0.000000       0.000000  
1 1 1 18 0  33 o 17.30000 1.175000  17.30000 1.175000  17.30000 1.175000  0.000000       0.000000  
1 1 1 18 0  34 o 4.757000 2.708000  4.757000 2.708000  4.757000 2.708000  0.000000       0.000000  
1 1 1 18 0  35 o 60.08000 0.8792000 60.08000 0.8792000 60.08000 0.8792000 0.000000       0.000000  
1 1 1 18 0  36 o 20.96000 1.065000  20.96000 1.065000  20.96000 1.065000  0.000000       0.000000  
1 1 1 18 0  37 o 16.75000 1.754000  16.75000 1.754000  16.75000 1.754000  0.000000       0.000000  
1 1 1 18 0  38 o 15.59000 1.358000  15.59000 1.358000  15.59000 1.358000  0.000000       0.000000  
1 1 1 18 0  39 o 5.056000 2.771000  5.056000 2.771000  5.056000 2.771000  0.000000       0.000000  
1 1 1 18 0  40 o 25.16000 0.9458000 25.16000 0.9458000 25.16000 0.9458000 0.000000       0.000000  
1 1 1 18 0  41 o 20.03000 1.098000  20.03000 1.098000  20.03000 1.098000  0.000000       0.000000  
1 1 1 18 0  42 o 13.17000 1.673000  13.17000 1.673000  13.17000 1.673000  0.000000       0.000000  
1 1 1 18 0  43 o 11.92000 1.989000  11.92000 1.989000  11.92000 1.989000  0.000000       0.000000  
1 1 1 18 0  44 o 10.67000 2.468000  10.67000 2.468000  10.67000 2.468000  0.000000       0.000000  
1 1 1 18 0  45 o 12.37000 2.832000  12.37000 2.832000  12.37000 2.832000  0.000000       0.000000  
1 1 1 18 0  46 o 10.05000 3.708000  10.05000 3.708000  10.05000 3.708000  0.000000       0.000000  
1 1 1 18 0  47 o 6.836000 3.916000  6.836000 3.916000  6.836000 3.916000  0.000000       0.000000  
1 1 1 18 1  0  o 124.2000 1.514000  124.2000 1.514000  124.2000 1.514000  0.000000       0.000000  
1 1 1 18 1  1  o 42.74000 0.9180000 41.57000 1.305000  43.92000 1.291000  -2.350000      1.836000  
1 1 1 18 1  2  o 42.66000 0.6420000 42.87000 0.9057000 42.46000 0.9102000 0.4110000      1.284000  
1 1 1 18 1  3  o 37.56000 0.6602000 36.90000 0.9350000 38.22000 0.9324000 -1.314000      1.320000  
1 1 1 18 1  4  o 40.28000 0.6337000 40.64000 0.8936000 39.92000 0.8987000 0.7184000      1.267000  
1 1 1 18 1  5  o 36.24000 0.6461000 36.27000 0.9173000 36.21000 0.9100000 0.5894000E-01  1.292000  
1 1 1 18 1  6  o 15.51000 1.352000  17.79000 1.500000  13.22000 2.249000  4.578000       2.703000  
1 1 1 18 1  7  o 68.96000 0.6754000 69.71000 0.9609000 68.22000 0.9495000 1.487000       1.351000  
1 1 1 18 1  8  o 50.79000 0.7748000 48.03000 1.200000  53.55000 0.9811000 -5.523000      1.550000  
1 1 1 18 1  9  o 13.21000 1.310000  13.46000 1.820000  12.96000 1.885000  0.4923000      2.620000  
1 1 1 18 1  10 o 44.69000 0.5736000 44.47000 0.8133000 44.92000 0.8091000 -0.4568000     1.147000  
1 1 1 18 1  11 o 36.21000 0.5798000 35.93000 0.8183000 36.48000 0.8217000 -0.5480000     1.160000  
1 1 1 18 1  12 o 55.37000 0.5865000 55.11000 0.8279000 55.63000 0.8310000 -0.5167000     1.173000  
1 1 1 18 1  13 o 64.94000 0.6356000 64.62000 0.8963000 65.27000 0.9016000 -0.6485000     1.271000  
1 1 1 18 1  14 o 49.99000 0.5708000 49.98000 0.8100000 49.99000 0.8044000 -0.9182000E-02 1.142000  
1 1 1 18 1  15 o 43.65000 0.5611000 44.01000 0.7926000 43.30000 0.7943000 0.7160000      1.122000  
1 1 1 18 1  16 o 48.07000 0.5693000 48.00000 0.8037000 48.13000 0.8065000 -0.1225000     1.139000  
1 1 1 18 1  17 o 69.02000 0.6591000 68.94000 0.9304000 69.10000 0.9337000 -0.1515000     1.318000  
1 1 1 18 1  18 o 50.82000 0.5721000 50.84000 0.8073000 50.80000 0.8107000 0.3823000E-01  1.144000  
1 1 1 18 1  19 o 48.32000 0.5639000 47.40000 0.7930000 49.24000 0.8019000 -1.842000      1.128000  
1 1 1 18 1  20 o 62.33000 0.6208000 62.34000 0.8778000 62.31000 0.8781000 0.2572000E-01  1.242000  
1 1 1 18 1  21 o 21.86000 0.7355000 22.38000 1.028000  21.35000 1.052000  1.035000       1.471000  
1 1 1 18 1  22 o 43.35000 0.5584000 43.13000 0.7935000 43.57000 0.7859000 -0.4374000     1.117000  
1 1 1 18 1  23 o 19.72000 0.8455000 19.73000 1.139000  19.72000 1.250000  0.8627000E-02  1.691000  
1 1 1 18 1  24 o 54.76000 0.5909000 54.65000 0.8359000 54.88000 0.8354000 -0.2310000     1.182000  
1 1 1 18 1  25 o 61.89000 0.7809000 62.73000 1.290000  61.05000 0.8811000 1.680000       1.562000  
1 1 1 18 1  26 o 47.55000 0.7386000 46.01000 1.227000  49.08000 0.8231000 -3.071000      1.477000  
1 1 1 18 1  27 o 58.99000 0.8265000 59.08000 1.273000  58.90000 1.055000  0.1819000      1.653000  
1 1 1 18 1  28 o 19.82000 1.608000  21.10000 0.9920000 18.53000 3.059000  2.574000       3.215000  
1 1 1 18 1  29 o 30.02000 0.6453000 29.48000 0.8250000 30.55000 0.9925000 -1.069000      1.291000  
1 1 1 18 1  30 o 13.54000 1.178000  15.00000 1.583000  12.08000 1.745000  2.921000       2.356000  
1 1 1 18 1  31 o 18.93000 0.8920000 18.49000 1.443000  19.36000 1.049000  -0.8698000     1.784000  
1 1 1 18 1  32 o 18.75000 0.8546000 19.31000 1.150000  18.20000 1.264000  1.116000       1.709000  
1 1 1 18 1  33 o 4.718000 1.482000  4.726000 2.077000  4.709000 2.115000  0.1736000E-01  2.965000  
1 1 1 18 1  34 o 19.38000 0.7858000 20.06000 1.084000  18.70000 1.138000  1.367000       1.572000  
1 1 1 18 1  35 o 6.831000 1.809000  6.533000 2.378000  7.129000 2.727000  -0.5956000     3.618000  
1 1 1 18 1  36 o 30.29000 0.5982000 30.02000 0.8590000 30.57000 0.8327000 -0.5439000     1.196000  
1 1 1 18 1  37 o 30.72000 0.6005000 30.45000 0.8576000 30.99000 0.8408000 -0.5370000     1.201000  
1 1 1 18 1  38 o 18.97000 0.8153000 19.48000 1.136000  18.47000 1.170000  1.014000       1.631000  
1 1 1 18 1  39 o 16.63000 1.089000  16.33000 1.771000  16.92000 1.267000  -0.5877000     2.178000  
1 1 1 18 1  40 o 5.520000 1.605000  5.582000 2.285000  5.458000 2.254000  0.1239000      3.210000  
1 1 1 18 1  41 o 7.078000 1.695000  7.008000 2.405000  7.147000 2.391000  -0.1389000     3.391000  
1 1 1 18 1  42 o 5.411000 1.600000  5.302000 2.249000  5.520000 2.277000  -0.2185000     3.201000  
1 1 1 18 1  43 o 5.970000 1.671000  6.182000 2.402000  5.759000 2.324000  0.4232000      3.342000  
1 1 1 18 1  44 o 8.563000 1.874000  7.785000 2.898000  9.342000 2.375000  -1.557000      3.747000  
1 1 1 18 1  45 o 7.389000 2.055000  8.104000 3.059000  6.675000 2.743000  1.429000       4.109000  
1 1 1 18 1  46 o 13.63000 2.096000  13.33000 2.705000  13.93000 3.203000  -0.5962000     4.193000  
1 1 1 18 1  47 o 20.13000 1.940000  19.13000 3.233000  21.13000 2.146000  -2.005000      3.881000  
1 1 1 18 2  0  o 109.2000 1.352000  109.2000 1.352000  109.2000 1.352000  0.000000       0.000000  
1 1 1 18 2  1  o 78.06000 0.7421000 78.20000 1.051000  77.92000 1.048000  0.2776000      1.484000  
1 1 1 18 2  2  o 95.04000 0.8536000 94.76000 1.205000  95.32000 1.209000  -0.5576000     1.707000  
1 1 1 18 2  3  o 46.00000 0.9005000 54.43000 1.244000  37.57000 1.303000  16.86000       1.801000  
1 1 1 18 2  4  o 63.38000 0.6525000 63.61000 0.9254000 63.15000 0.9200000 0.4546000      1.305000  
1 1 1 18 2  5  o 44.54000 0.6954000 44.51000 0.9877000 44.57000 0.9791000 -0.6268000E-01 1.391000  
1 1 1 18 2  6  o 102.0000 0.8992000 101.5000 1.266000  102.6000 1.277000  -1.141000      1.798000  
1 1 1 18 2  7  o 61.01000 0.8232000 60.64000 1.273000  61.39000 1.044000  -0.7435000     1.646000  
1 1 1 18 2  8  o 129.0000 1.105000  129.5000 1.569000  128.5000 1.557000  1.023000       2.210000  
1 1 1 18 2  9  o 22.84000 1.650000  ?        ?         22.84000 1.650000  ?              ?         
1 1 1 18 2  10 o 79.11000 0.7295000 79.25000 1.034000  78.97000 1.029000  0.2828000      1.459000  
1 1 1 18 2  11 o 45.29000 0.6710000 45.22000 0.9540000 45.37000 0.9438000 -0.1546000     1.342000  
1 1 1 18 2  12 o 17.62000 1.374000  20.28000 1.438000  14.96000 2.342000  5.318000       2.749000  
1 1 1 18 2  13 o 48.92000 0.5645000 48.63000 0.7949000 49.21000 0.8017000 -0.5812000     1.129000  
1 1 1 18 2  14 o 89.51000 0.7963000 89.39000 1.125000  89.63000 1.128000  -0.2347000     1.593000  
1 1 1 18 2  15 o 22.20000 1.049000  24.87000 1.219000  19.53000 1.708000  5.336000       2.098000  
1 1 1 18 2  16 o 95.26000 0.8396000 95.17000 1.186000  95.34000 1.188000  -0.1711000     1.679000  
1 1 1 18 2  17 o 10.33000 1.826000  11.81000 2.410000  8.854000 2.742000  2.957000       3.651000  
1 1 1 18 2  18 o 57.80000 0.5960000 57.76000 0.8427000 57.85000 0.8430000 -0.9039000E-01 1.192000  
1 1 1 18 2  19 o 45.06000 0.5603000 44.44000 0.7926000 45.68000 0.7922000 -1.238000      1.121000  
1 1 1 18 2  20 f 86.18000 0.8355000 86.02000 1.094000  86.34000 1.263000  -0.3162000     1.671000  
1 1 1 18 2  21 o 5.203000 1.710000  5.076000 2.335000  5.330000 2.499000  -0.2542000     3.420000  
1 1 1 18 2  22 o 63.87000 0.6335000 63.60000 0.8961000 64.14000 0.8957000 -0.5355000     1.267000  
1 1 1 18 2  23 o 46.33000 0.6043000 46.04000 0.9063000 46.61000 0.7995000 -0.5764000     1.209000  
1 1 1 18 2  24 o 30.01000 0.6131000 30.63000 0.8674000 29.39000 0.8668000 1.240000       1.226000  
1 1 1 18 2  25 o 22.34000 0.9625000 23.60000 1.588000  21.08000 1.087000  2.520000       1.925000  
1 1 1 18 2  26 o 28.67000 0.8473000 27.65000 1.455000  29.69000 0.8680000 -2.034000      1.695000  
1 1 1 18 2  27 o 58.50000 0.6548000 59.01000 0.8521000 58.00000 0.9945000 1.008000       1.310000  
1 1 1 18 2  28 o 25.03000 0.9225000 24.80000 0.8305000 25.27000 1.648000  -0.4650000     1.845000  
1 1 1 18 2  29 o 13.77000 1.860000  13.77000 1.860000  ?        ?         ?              ?         
1 1 1 18 2  30 o 7.860000 1.707000  6.644000 2.465000  9.076000 2.363000  -2.432000      3.414000  
1 1 1 18 2  31 o 52.79000 0.5841000 52.45000 0.8284000 53.13000 0.8236000 -0.6851000     1.168000  
1 1 1 18 2  32 o 13.68000 1.230000  12.82000 1.764000  14.53000 1.714000  -1.705000      2.460000  
1 1 1 18 2  33 o 5.604000 1.793000  4.466000 2.042000  6.742000 2.947000  -2.276000      3.586000  
1 1 1 18 2  34 o 5.869000 1.661000  5.197000 2.209000  6.541000 2.480000  -1.345000      3.321000  
1 1 1 18 2  35 o 21.67000 0.7284000 21.06000 1.050000  22.28000 1.010000  -1.227000      1.457000  
1 1 1 18 2  36 o 23.76000 0.6759000 23.42000 0.9656000 24.09000 0.9460000 -0.6781000     1.352000  
1 1 1 18 2  37 o 13.19000 1.127000  13.13000 1.611000  13.25000 1.578000  -0.1248000     2.255000  
1 1 1 18 2  38 o 29.67000 0.6085000 29.63000 0.8575000 29.71000 0.8638000 -0.7407000E-01 1.217000  
1 1 1 18 2  39 o 14.82000 1.029000  14.55000 1.502000  15.09000 1.406000  -0.5397000     2.058000  
1 1 1 18 2  40 o 18.07000 0.8675000 17.62000 1.255000  18.51000 1.198000  -0.8885000     1.735000  
1 1 1 18 2  41 o 5.186000 1.634000  5.869000 2.541000  4.503000 2.056000  1.366000       3.269000  
1 1 1 18 2  42 o 9.227000 1.619000  8.700000 2.354000  9.754000 2.222000  -1.053000      3.237000  
1 1 1 18 2  43 o 9.263000 1.835000  9.376000 2.822000  9.151000 2.347000  0.2252000      3.671000  
1 1 1 18 2  44 o 8.748000 1.850000  7.255000 2.952000  10.24000 2.232000  -2.986000      3.701000  
1 1 1 18 2  45 o 5.315000 1.710000  5.787000 2.635000  4.843000 2.181000  0.9432000      3.420000  
1 1 1 18 2  46 o 10.46000 2.473000  13.80000 3.909000  7.111000 3.031000  6.691000       4.947000  
1 1 1 18 2  47 o 12.47000 2.652000  12.03000 4.022000  12.92000 3.457000  -0.8934000     5.303000  
1 1 1 18 2  48 o 11.86000 3.583000  ?        ?         11.86000 3.583000  ?              ?         
1 1 1 18 3  0  f 45.39000 0.8657000 45.39000 0.8657000 45.39000 0.8657000 0.000000       0.000000  
1 1 1 18 3  1  o 62.51000 0.6496000 62.82000 0.9204000 62.21000 0.9168000 0.6079000      1.299000  
1 1 1 18 3  2  o 49.76000 0.7902000 48.09000 1.229000  51.42000 0.9933000 -3.337000      1.580000  
1 1 1 18 3  3  o 30.27000 0.9200000 33.13000 1.089000  27.41000 1.483000  5.719000       1.840000  
1 1 1 18 3  4  o 19.36000 0.9510000 19.07000 1.371000  19.66000 1.318000  -0.5977000     1.902000  
1 1 1 18 3  5  o 37.89000 0.6158000 38.14000 0.8665000 37.64000 0.8753000 0.4981000      1.232000  
1 1 1 18 3  6  o 19.44000 1.066000  20.58000 1.423000  18.31000 1.588000  2.267000       2.132000  
1 1 1 18 3  7  o 81.69000 0.7542000 82.21000 1.073000  81.16000 1.060000  1.047000       1.508000  
1 1 1 18 3  8  o 91.40000 0.8209000 91.99000 1.168000  90.81000 1.154000  1.178000       1.642000  
1 1 1 18 3  9  f 59.88000 0.8827000 55.19000 1.216000  64.56000 1.280000  -9.365000      1.765000  
1 1 1 18 3  10 o 75.84000 0.7069000 76.13000 1.003000  75.54000 0.9964000 0.5951000      1.414000  
1 1 1 18 3  11 o 82.71000 0.7520000 82.69000 1.063000  82.73000 1.064000  -0.4167000E-01 1.504000  
1 1 1 18 3  12 o 88.75000 0.7918000 88.95000 1.124000  88.55000 1.116000  0.4072000      1.584000  
1 1 1 18 3  13 o 8.734000 1.910000  10.53000 2.612000  6.935000 2.789000  3.599000       3.821000  
1 1 1 18 3  14 o 36.04000 0.5581000 35.91000 0.7945000 36.17000 0.7839000 -0.2600000     1.116000  
1 1 1 18 3  15 o 45.57000 0.5544000 44.63000 0.7857000 46.51000 0.7825000 -1.880000      1.109000  
1 1 1 18 3  16 o 44.21000 0.5510000 44.46000 0.7851000 43.95000 0.7732000 0.5059000      1.102000  
1 1 1 18 3  17 o 29.48000 0.5975000 29.20000 0.8546000 29.76000 0.8353000 -0.5566000     1.195000  
1 1 1 18 3  18 o 22.18000 0.7696000 21.11000 1.074000  23.25000 1.102000  -2.132000      1.539000  
1 1 1 18 3  19 o 6.771000 1.690000  7.370000 2.415000  6.171000 2.364000  1.199000       3.380000  
1 1 1 18 3  20 o 72.75000 0.6859000 72.56000 0.9700000 72.94000 0.9701000 -0.3797000     1.372000  
1 1 1 18 3  21 o 31.64000 0.6339000 31.44000 0.9442000 31.84000 0.8460000 -0.4028000     1.268000  
1 1 1 18 3  22 o 32.36000 0.5887000 32.18000 0.8351000 32.53000 0.8300000 -0.3480000     1.177000  
1 1 1 18 3  23 o 15.57000 0.9746000 15.47000 1.387000  15.67000 1.369000  -0.1992000     1.949000  
1 1 1 18 3  24 o 6.588000 1.893000  7.889000 3.058000  5.287000 2.234000  2.602000       3.787000  
1 1 1 18 3  25 o 14.04000 1.558000  13.72000 2.753000  14.37000 1.460000  -0.6508000     3.116000  
1 1 1 18 3  26 o 15.46000 1.119000  15.10000 1.640000  15.81000 1.523000  -0.7059000     2.238000  
1 1 1 18 3  27 o 23.00000 0.7099000 22.99000 0.8471000 23.00000 1.139000  -0.1069000E-01 1.420000  
1 1 1 18 3  28 o 29.87000 1.146000  30.94000 0.8532000 28.80000 2.128000  2.145000       2.293000  
1 1 1 18 3  29 o 24.10000 1.404000  24.75000 1.079000  23.46000 2.592000  1.286000       2.807000  
1 1 1 18 3  30 o 17.76000 1.038000  18.65000 1.081000  16.88000 1.773000  1.768000       2.077000  
1 1 1 18 3  31 o 31.70000 0.7957000 29.83000 1.116000  33.56000 1.134000  -3.729000      1.591000  
1 1 1 18 3  32 o 32.14000 0.6033000 32.14000 0.8905000 32.14000 0.8143000 -0.5421000E-02 1.207000  
1 1 1 18 3  33 o 29.02000 0.6935000 29.58000 0.9365000 28.46000 1.023000  1.121000       1.387000  
1 1 1 18 3  34 o 16.87000 1.082000  18.36000 1.218000  15.37000 1.790000  2.983000       2.165000  
1 1 1 18 3  35 o 34.82000 0.6325000 35.43000 0.8141000 34.22000 0.9681000 1.217000       1.265000  
1 1 1 18 3  36 f 12.24000 1.196000  11.89000 1.756000  12.60000 1.624000  -0.7034000     2.392000  
1 1 1 18 3  37 f 26.70000 0.6292000 26.78000 0.8961000 26.62000 0.8834000 0.1633000      1.258000  
1 1 1 18 3  38 o 3.826000 1.295000  3.931000 1.868000  3.722000 1.794000  0.2089000      2.590000  
1 1 1 18 3  39 o 24.17000 0.6820000 24.37000 0.9672000 23.97000 0.9618000 0.4010000      1.364000  
1 1 1 18 3  40 o 8.108000 1.685000  7.902000 2.404000  8.314000 2.361000  -0.4120000     3.370000  
1 1 1 18 3  41 o 12.34000 1.258000  12.10000 1.821000  12.58000 1.736000  -0.4811000     2.516000  
1 1 1 18 3  42 o 8.825000 1.863000  9.490000 2.855000  8.161000 2.394000  1.329000       3.725000  
1 1 1 18 3  43 o 26.60000 0.8868000 25.72000 1.497000  27.48000 0.9515000 -1.764000      1.774000  
1 1 1 18 3  44 o 9.332000 1.975000  9.781000 3.080000  8.883000 2.472000  0.8981000      3.949000  
1 1 1 18 3  45 o 13.32000 2.156000  9.997000 4.002000  16.65000 1.604000  -6.654000      4.312000  
1 1 1 18 3  46 o 9.972000 2.362000  10.23000 3.978000  9.710000 2.546000  0.5224000      4.723000  
1 1 1 18 3  47 o 9.323000 2.528000  9.119000 3.879000  9.526000 3.242000  -0.4069000     5.055000  
1 1 1 18 3  48 o 9.331000 2.536000  7.981000 3.578000  10.68000 3.594000  -2.701000      5.072000  
1 1 1 18 3  49 f 8.788000 3.470000  ?        ?         8.788000 3.470000  ?              ?         
1 1 1 18 4  0  o 88.83000 1.133000  88.83000 1.133000  88.83000 1.133000  0.000000       0.000000  
1 1 1 18 4  1  o 54.32000 0.8628000 53.67000 1.213000  54.97000 1.228000  -1.296000      1.726000  
1 1 1 18 4  2  o 41.96000 0.5992000 41.82000 0.8441000 42.11000 0.8506000 -0.2915000     1.198000  
1 1 1 18 4  3  o 66.89000 0.9339000 67.28000 1.328000  66.49000 1.314000  0.7864000      1.868000  
1 1 1 18 4  4  o 108.3000 0.9450000 108.1000 1.336000  108.4000 1.336000  -0.2674000     1.890000  
1 1 1 18 4  5  o 34.23000 0.9010000 34.81000 1.253000  33.65000 1.295000  1.161000       1.802000  
1 1 1 18 4  6  o 27.51000 0.7453000 25.99000 1.026000  29.03000 1.082000  -3.043000      1.491000  
1 1 1 18 4  7  o 24.68000 0.7439000 24.63000 1.057000  24.73000 1.048000  -0.1073000     1.488000  
1 1 1 18 4  8  o 39.93000 0.5794000 40.12000 0.8170000 39.73000 0.8218000 0.3958000      1.159000  
1 1 1 18 4  9  o 44.09000 0.5698000 44.42000 0.8097000 43.77000 0.8018000 0.6524000      1.140000  
1 1 1 18 4  10 o 60.39000 0.6118000 60.57000 0.8675000 60.22000 0.8629000 0.3446000      1.224000  
1 1 1 18 4  11 o 26.59000 0.7820000 24.68000 1.201000  28.51000 1.002000  -3.832000      1.564000  
1 1 1 18 4  12 o 37.79000 0.5554000 37.78000 0.7923000 37.79000 0.7785000 -0.1220000E-01 1.111000  
1 1 1 18 4  13 o 27.16000 0.6305000 27.35000 0.8960000 26.97000 0.8873000 0.3809000      1.261000  
1 1 1 18 4  14 o 55.49000 0.5831000 55.07000 0.8260000 55.91000 0.8233000 -0.8407000     1.166000  
1 1 1 18 4  15 o 39.85000 0.5573000 40.52000 0.7917000 39.19000 0.7845000 1.328000       1.115000  
1 1 1 18 4  16 o 44.65000 0.5926000 44.58000 0.7888000 44.72000 0.8847000 -0.1392000     1.185000  
1 1 1 18 4  17 o 35.77000 0.5594000 35.86000 0.7946000 35.68000 0.7876000 0.1830000      1.119000  
1 1 1 18 4  18 o 58.29000 0.6016000 57.86000 0.8523000 58.73000 0.8492000 -0.8705000     1.203000  
1 1 1 18 4  19 o 72.96000 0.7361000 72.42000 1.104000  73.50000 0.9740000 -1.079000      1.472000  
1 1 1 18 4  20 o 37.08000 0.5760000 37.71000 0.8114000 36.45000 0.8178000 1.259000       1.152000  
1 1 1 18 4  21 o 59.83000 0.6133000 59.91000 0.8712000 59.75000 0.8635000 0.1611000      1.227000  
1 1 1 18 4  22 o 41.85000 0.5637000 41.77000 0.8000000 41.92000 0.7943000 -0.1531000     1.127000  
1 1 1 18 4  23 o 66.55000 0.8077000 66.00000 1.328000  67.10000 0.9202000 -1.109000      1.615000  
1 1 1 18 4  24 o 19.55000 1.138000  19.11000 1.973000  19.99000 1.134000  -0.8776000     2.276000  
1 1 1 18 4  25 o 15.24000 1.144000  15.46000 1.631000  15.02000 1.605000  0.4465000      2.288000  
1 1 1 18 4  26 o 35.19000 0.5789000 34.43000 0.7040000 35.94000 0.9192000 -1.511000      1.158000  
1 1 1 18 4  27 o 41.42000 0.7155000 40.82000 0.9303000 42.02000 1.087000  -1.202000      1.431000  
1 1 1 18 4  28 o 38.17000 0.6751000 38.77000 0.8092000 37.57000 1.081000  1.203000       1.350000  
1 1 1 18 4  29 o 38.94000 0.7440000 39.66000 0.7063000 38.23000 1.310000  1.424000       1.488000  
1 1 1 18 4  30 o 42.31000 0.7603000 43.86000 0.7746000 40.75000 1.308000  3.109000       1.521000  
1 1 1 18 4  31 o 38.69000 0.5751000 38.56000 0.7757000 38.82000 0.8494000 -0.2624000     1.150000  
1 1 1 18 4  32 o 15.93000 0.9520000 16.91000 1.210000  14.95000 1.470000  1.955000       1.904000  
1 1 1 18 4  33 o 32.24000 0.7920000 31.99000 1.354000  32.49000 0.8219000 -0.4982000     1.584000  
1 1 1 18 4  34 o 31.24000 0.6760000 31.73000 0.9062000 30.76000 1.003000  0.9671000      1.352000  
1 1 1 18 4  35 o 25.70000 0.7168000 26.43000 0.9162000 24.97000 1.103000  1.462000       1.434000  
1 1 1 18 4  36 o 44.66000 0.6050000 44.15000 0.8092000 45.18000 0.8995000 -1.026000      1.210000  
1 1 1 18 4  37 f 27.78000 0.6288000 27.97000 0.8815000 27.58000 0.8969000 0.3906000      1.258000  
1 1 1 18 4  38 o 5.890000 1.634000  6.400000 2.377000  5.379000 2.243000  1.022000       3.268000  
1 1 1 18 4  39 o 17.16000 0.9034000 17.18000 1.283000  17.14000 1.273000  0.3615000E-01  1.807000  
1 1 1 18 4  40 o 11.22000 1.384000  11.88000 1.869000  10.56000 2.041000  1.316000       2.767000  
1 1 1 18 4  41 o 41.62000 0.5871000 41.99000 0.8337000 41.25000 0.8269000 0.7340000      1.174000  
1 1 1 18 4  42 f 32.83000 0.7819000 32.67000 1.301000  32.99000 0.8672000 -0.3146000     1.564000  
1 1 1 18 4  43 o 19.90000 1.094000  20.12000 1.810000  19.69000 1.231000  0.4310000      2.189000  
1 1 1 18 4  44 o 5.942000 1.973000  6.713000 3.199000  5.171000 2.310000  1.541000       3.946000  
1 1 1 18 4  45 o 7.880000 2.329000  9.024000 3.854000  6.736000 2.616000  2.288000       4.658000  
1 1 1 18 4  46 o 12.66000 2.188000  9.967000 4.043000  15.36000 1.672000  -5.391000      4.375000  
1 1 1 18 4  47 o 11.03000 2.465000  9.571000 3.887000  12.49000 3.033000  -2.922000      4.930000  
1 1 1 18 4  48 o 14.16000 2.426000  12.29000 4.193000  16.04000 2.442000  -3.754000      4.852000  
1 1 1 18 4  49 o 19.62000 2.293000  14.15000 4.084000  25.08000 2.086000  -10.93000      4.586000  
1 1 1 18 5  0  o 32.54000 1.018000  32.54000 1.018000  32.54000 1.018000  0.000000       0.000000  
1 1 1 18 5  1  o 75.33000 0.7081000 74.43000 0.9934000 76.24000 1.009000  -1.805000      1.416000  
1 1 1 18 5  2  o 36.10000 0.6946000 35.63000 0.9877000 36.58000 0.9768000 -0.9529000     1.389000  
1 1 1 18 5  3  o 89.09000 0.8019000 88.07000 1.122000  90.11000 1.146000  -2.034000      1.604000  
1 1 1 18 5  4  o 60.16000 0.7259000 61.03000 1.028000  59.30000 1.025000  1.732000       1.452000  
1 1 1 18 5  5  o 99.88000 0.8797000 100.5000 1.250000  99.30000 1.238000  1.168000       1.759000  
1 1 1 18 5  6  o 61.89000 0.9003000 61.76000 1.274000  62.03000 1.273000  -0.2756000     1.801000  
1 1 1 18 5  7  o 31.60000 0.8539000 32.53000 1.198000  30.68000 1.217000  1.851000       1.708000  
1 1 1 18 5  8  o 63.50000 0.6310000 63.43000 0.8966000 63.56000 0.8881000 -0.1262000     1.262000  
1 1 1 18 5  9  o 39.20000 0.8095000 39.15000 1.160000  39.24000 1.130000  -0.8952000E-01 1.619000  
1 1 1 18 5  10 o 38.28000 0.5562000 38.32000 0.7925000 38.23000 0.7806000 0.9342000E-01  1.112000  
1 1 1 18 5  11 o 37.43000 0.5558000 36.69000 0.7947000 38.16000 0.7772000 -1.466000      1.112000  
1 1 1 18 5  12 o 35.31000 0.5638000 35.53000 0.8011000 35.09000 0.7935000 0.4379000      1.128000  
1 1 1 18 5  13 o 59.65000 0.6498000 59.59000 0.8554000 59.72000 0.9783000 -0.1273000     1.300000  
1 1 1 18 5  14 o 54.44000 0.6255000 54.11000 0.8219000 54.78000 0.9431000 -0.6641000     1.251000  
1 1 1 18 5  15 o 24.10000 0.6706000 23.93000 0.9654000 24.28000 0.9309000 -0.3491000     1.341000  
1 1 1 18 5  16 o 28.95000 0.6340000 28.97000 0.9434000 28.94000 0.8473000 0.2250000E-01  1.268000  
1 1 1 18 5  17 o 23.50000 0.6737000 23.35000 0.9613000 23.66000 0.9443000 -0.3093000     1.347000  
1 1 1 18 5  18 o 13.62000 1.057000  14.39000 1.395000  12.85000 1.589000  1.546000       2.115000  
1 1 1 18 5  19 o 22.64000 0.7006000 23.51000 0.9534000 21.76000 1.027000  1.747000       1.401000  
1 1 1 18 5  20 f 15.63000 0.9658000 14.61000 1.458000  16.65000 1.267000  -2.045000      1.932000  
1 1 1 18 5  21 o 43.46000 0.5558000 43.54000 0.7907000 43.38000 0.7814000 0.1598000      1.112000  
1 1 1 18 5  22 o 30.19000 0.8048000 29.54000 1.370000  30.84000 0.8456000 -1.306000      1.610000  
1 1 1 18 5  23 o 33.75000 0.7635000 33.12000 1.293000  34.38000 0.8123000 -1.266000      1.527000  
1 1 1 18 5  24 o 15.53000 1.435000  14.89000 2.540000  16.17000 1.336000  -1.277000      2.870000  
1 1 1 18 5  25 o 39.11000 0.5890000 39.52000 0.7525000 38.70000 0.9063000 0.8183000      1.178000  
1 1 1 18 5  26 o 36.01000 0.6711000 36.27000 0.8147000 35.74000 1.067000  0.5329000      1.342000  
1 1 1 18 5  27 o 19.65000 1.520000  19.69000 1.138000  19.60000 2.819000  0.9639000E-01  3.040000  
1 1 1 18 5  28 o 14.82000 1.008000  14.21000 1.267000  15.43000 1.568000  -1.216000      2.016000  
1 1 1 18 5  29 o 19.56000 0.7879000 19.28000 0.9384000 19.83000 1.266000  -0.5423000     1.576000  
1 1 1 18 5  30 o 11.16000 1.755000  10.14000 1.769000  12.17000 3.033000  -2.035000      3.511000  
1 1 1 18 5  31 o 28.53000 0.7209000 27.71000 0.8358000 29.35000 1.175000  -1.643000      1.442000  
1 1 1 18 5  32 o 20.73000 0.7362000 21.24000 0.9946000 20.23000 1.086000  1.007000       1.472000  
1 1 1 18 5  33 o 20.61000 0.7769000 19.73000 1.108000  21.50000 1.089000  -1.778000      1.554000  
1 1 1 18 5  34 f 20.86000 0.7629000 21.68000 1.091000  20.03000 1.066000  1.643000       1.526000  
1 1 1 18 5  35 o 36.14000 0.8283000 37.12000 1.363000  35.15000 0.9417000 1.963000       1.657000  
1 1 1 18 5  36 o 17.35000 0.9418000 17.40000 1.209000  17.30000 1.444000  0.9837000E-01  1.884000  
1 1 1 18 5  37 o 23.02000 0.7004000 22.66000 1.002000  23.38000 0.9787000 -0.7175000     1.401000  
1 1 1 18 5  38 o 31.36000 0.6345000 31.02000 0.8630000 31.71000 0.9303000 -0.6938000     1.269000  
1 1 1 18 5  39 o 21.99000 0.7419000 22.75000 1.011000  21.22000 1.086000  1.533000       1.484000  
1 1 1 18 5  40 o 19.38000 0.8330000 19.07000 1.204000  19.69000 1.152000  -0.6222000     1.666000  
1 1 1 18 5  41 o 12.35000 1.551000  12.19000 2.529000  12.51000 1.795000  -0.3183000     3.101000  
1 1 1 18 5  42 o 25.63000 1.174000  ?        ?         25.63000 1.174000  ?              ?         
1 1 1 18 5  43 o 33.52000 0.8195000 32.99000 1.324000  34.06000 0.9667000 -1.076000      1.639000  
1 1 1 18 5  44 o 20.89000 1.828000  19.22000 3.457000  22.56000 1.186000  -3.345000      3.655000  
1 1 1 18 5  45 o 13.68000 2.188000  16.61000 3.692000  10.75000 2.349000  5.865000       4.376000  
1 1 1 18 5  46 o 16.31000 2.053000  15.90000 3.798000  16.72000 1.560000  -0.8158000     4.106000  
1 1 1 18 5  47 o 8.798000 2.289000  8.657000 3.770000  8.939000 2.597000  -0.2825000     4.578000  
1 1 1 18 5  48 o 22.47000 1.792000  21.81000 3.147000  23.14000 1.715000  -1.331000      3.584000  
1 1 1 18 5  49 o 6.852000 2.241000  8.323000 3.647000  5.380000 2.604000  2.943000       4.481000  
1 1 1 18 5  50 o 21.68000 2.237000  ?        ?         21.68000 2.237000  ?              ?         
1 1 1 18 6  0  o 7.003000 3.078000  7.003000 3.078000  7.003000 3.078000  0.000000       0.000000  
1 1 1 18 6  1  o 5.843000 1.687000  6.224000 2.442000  5.462000 2.329000  0.7616000      3.374000  
1 1 1 18 6  2  o 7.974000 1.765000  5.447000 2.497000  10.50000 2.495000  -5.055000      3.530000  
1 1 1 18 6  3  o 58.34000 0.8730000 53.30000 1.187000  63.39000 1.281000  -10.08000      1.746000  
1 1 1 18 6  4  o 82.76000 0.7542000 83.21000 1.073000  82.31000 1.061000  0.8961000      1.508000  
1 1 1 18 6  5  o 77.21000 0.7177000 77.90000 1.024000  76.51000 1.006000  1.387000       1.435000  
1 1 1 18 6  6  o 89.38000 0.7995000 89.84000 1.134000  88.92000 1.127000  0.9199000      1.599000  
1 1 1 18 6  7  o 99.13000 0.8699000 98.89000 1.229000  99.36000 1.231000  -0.4790000     1.740000  
1 1 1 18 6  8  o 65.43000 0.9085000 65.07000 1.284000  65.79000 1.285000  -0.7153000     1.817000  
1 1 1 18 6  9  o 44.32000 0.6061000 44.63000 0.7945000 44.02000 0.9156000 0.6053000      1.212000  
1 1 1 18 6  10 o 29.44000 0.6001000 29.87000 0.8493000 29.01000 0.8481000 0.8579000      1.200000  
1 1 1 18 6  11 o 26.25000 0.6927000 26.43000 0.9068000 26.07000 1.047000  0.3625000      1.385000  
1 1 1 18 6  12 o 11.77000 1.274000  10.67000 1.967000  12.86000 1.620000  -2.196000      2.548000  
1 1 1 18 6  13 o 26.26000 0.6406000 26.14000 0.9206000 26.38000 0.8911000 -0.2427000     1.281000  
1 1 1 18 6  14 o 48.32000 0.5980000 47.97000 0.9017000 48.66000 0.7857000 -0.6865000     1.196000  
1 1 1 18 6  15 o 50.44000 0.5673000 49.94000 0.8045000 50.94000 0.8001000 -1.002000      1.135000  
1 1 1 18 6  16 o 58.23000 0.5978000 59.09000 0.8559000 57.37000 0.8348000 1.718000       1.196000  
1 1 1 18 6  17 o 58.60000 0.5985000 57.57000 0.8418000 59.64000 0.8509000 -2.070000      1.197000  
1 1 1 18 6  18 o 52.13000 0.5727000 51.96000 0.8130000 52.29000 0.8070000 -0.3273000     1.145000  
1 1 1 18 6  19 o 7.546000 1.653000  6.503000 2.385000  8.589000 2.289000  -2.086000      3.305000  
1 1 1 18 6  20 o 24.87000 0.6562000 25.18000 0.9208000 24.56000 0.9351000 0.6214000      1.312000  
1 1 1 18 6  21 o 20.29000 1.032000  20.84000 1.759000  19.73000 1.080000  1.109000       2.064000  
1 1 1 18 6  22 o 49.89000 0.7224000 49.76000 1.203000  50.01000 0.7994000 -0.2500000     1.445000  
1 1 1 18 6  23 o 23.17000 1.401000  22.23000 2.636000  24.10000 0.9494000 -1.875000      2.801000  
1 1 1 18 6  24 o 4.681000 1.466000  4.057000 1.837000  5.305000 2.284000  -1.248000      2.931000  
1 1 1 18 6  25 o 34.53000 0.9939000 34.37000 0.8144000 34.70000 1.813000  -0.3259000     1.988000  
1 1 1 18 6  26 o 6.883000 1.752000  5.858000 2.274000  7.907000 2.665000  -2.049000      3.504000  
1 1 1 18 6  27 o 9.717000 1.475000  9.400000 1.884000  10.03000 2.269000  -0.6340000     2.949000  
1 1 1 18 6  28 o 17.55000 0.8431000 16.70000 1.072000  18.39000 1.302000  -1.693000      1.686000  
1 1 1 18 6  29 o 19.64000 0.8085000 19.93000 0.9526000 19.36000 1.307000  0.5721000      1.617000  
1 1 1 18 6  30 o 11.57000 1.743000  11.77000 1.539000  11.37000 3.128000  0.3998000      3.486000  
1 1 1 18 6  31 o 12.49000 1.738000  14.37000 1.374000  10.61000 3.192000  3.763000       3.475000  
1 1 1 18 6  32 o 31.74000 0.7205000 31.22000 0.8352000 32.25000 1.174000  -1.036000      1.441000  
1 1 1 18 6  33 o 43.40000 0.5877000 42.68000 0.7930000 44.12000 0.8678000 -1.434000      1.175000  
1 1 1 18 6  34 o 39.84000 0.6103000 39.48000 0.8647000 40.20000 0.8613000 -0.7207000     1.221000  
1 1 1 18 6  35 o 30.21000 0.6147000 29.93000 0.9051000 30.49000 0.8319000 -0.5604000     1.229000  
1 1 1 18 6  36 o 11.77000 1.355000  10.80000 1.954000  12.75000 1.878000  -1.953000      2.710000  
1 1 1 18 6  37 o 14.00000 1.365000  15.30000 1.890000  12.69000 1.970000  2.608000       2.730000  
1 1 1 18 6  38 o 30.20000 0.6154000 29.70000 0.8827000 30.70000 0.8578000 -1.007000      1.231000  
1 1 1 18 6  39 f 5.497000 1.610000  5.209000 2.233000  5.786000 2.320000  -0.5774000     3.220000  
1 1 1 18 6  40 o 17.05000 1.168000  15.58000 1.933000  18.53000 1.312000  -2.947000      2.336000  
1 1 1 18 6  41 o 28.49000 0.8170000 28.50000 1.352000  28.49000 0.9179000 0.3941000E-02  1.634000  
1 1 1 18 6  42 o 5.406000 1.712000  5.855000 2.629000  4.958000 2.192000  0.8968000      3.423000  
1 1 1 18 6  43 o 28.90000 1.366000  29.20000 2.525000  28.61000 1.042000  0.5913000      2.731000  
1 1 1 18 6  44 o 11.15000 2.394000  11.88000 4.154000  10.41000 2.382000  1.474000       4.789000  
1 1 1 18 6  45 o 12.28000 2.204000  10.63000 4.001000  13.93000 1.849000  -3.307000      4.408000  
1 1 1 18 6  46 o 9.551000 2.081000  7.690000 3.492000  11.41000 2.265000  -3.722000      4.163000  
1 1 1 18 6  47 o 15.29000 2.217000  15.22000 4.087000  15.37000 1.720000  -0.1527000     4.434000  
1 1 1 18 6  48 o 25.15000 1.560000  24.64000 2.673000  25.67000 1.611000  -1.037000      3.121000  
1 1 1 18 6  49 o 20.82000 1.799000  18.69000 3.222000  22.94000 1.600000  -4.251000      3.597000  
1 1 1 18 6  50 o 7.575000 2.313000  6.643000 3.122000  8.507000 3.415000  -1.864000      4.627000  
1 1 1 18 7  0  o 13.02000 1.792000  13.02000 1.792000  13.02000 1.792000  0.000000       0.000000  
1 1 1 18 7  1  o 9.847000 2.034000  10.29000 2.829000  9.407000 2.923000  0.8789000      4.068000  
1 1 1 18 7  2  o 84.17000 0.7617000 84.36000 1.080000  83.98000 1.075000  0.3802000      1.523000  
1 1 1 18 7  3  o 30.49000 0.8842000 30.92000 1.250000  30.06000 1.251000  0.8571000      1.768000  
1 1 1 18 7  4  o 32.87000 0.6330000 32.41000 0.9584000 33.33000 0.8273000 -0.9172000     1.266000  
1 1 1 18 7  5  o 61.88000 0.7130000 61.84000 1.008000  61.93000 1.009000  -0.8886000E-01 1.426000  
1 1 1 18 7  6  o 98.05000 0.8600000 97.78000 1.214000  98.32000 1.218000  -0.5439000     1.720000  
1 1 1 18 7  7  o 36.74000 0.9289000 50.74000 1.127000  22.75000 1.477000  27.99000       1.858000  
1 1 1 18 7  8  o 54.32000 0.5845000 54.67000 0.8278000 53.97000 0.8253000 0.6985000      1.169000  
1 1 1 18 7  9  o 54.95000 0.6341000 54.18000 0.8263000 55.71000 0.9619000 -1.530000      1.268000  
1 1 1 18 7  10 o 65.07000 0.6350000 65.62000 0.9045000 64.52000 0.8915000 1.096000       1.270000  
1 1 1 18 7  11 o 58.79000 0.6438000 58.54000 0.9697000 59.04000 0.8471000 -0.4987000     1.288000  
1 1 1 18 7  12 o 24.56000 0.9354000 21.56000 1.587000  27.55000 0.9904000 -5.999000      1.871000  
1 1 1 18 7  13 o 34.41000 0.5630000 33.66000 0.8119000 35.16000 0.7802000 -1.495000      1.126000  
1 1 1 18 7  14 o 82.19000 0.7436000 82.20000 1.055000  82.18000 1.049000  0.2090000E-01  1.487000  
1 1 1 18 7  15 o 51.24000 0.5698000 51.76000 0.8132000 50.72000 0.7985000 1.036000       1.140000  
1 1 1 18 7  16 o 28.17000 0.6081000 27.68000 0.8703000 28.67000 0.8497000 -0.9877000     1.216000  
1 1 1 18 7  17 o 18.21000 0.8260000 18.95000 1.117000  17.48000 1.217000  1.471000       1.652000  
1 1 1 18 7  18 f 4.913000 1.511000  5.144000 2.199000  4.682000 2.074000  0.4619000      3.023000  
1 1 1 18 7  19 o 69.87000 0.6627000 69.52000 0.9369000 70.22000 0.9375000 -0.7060000     1.325000  
1 1 1 18 7  20 o 13.79000 2.003000  10.36000 3.815000  17.22000 1.223000  -6.860000      4.006000  
1 1 1 18 7  21 o 42.73000 0.9526000 41.70000 1.739000  43.77000 0.7788000 -2.071000      1.905000  
1 1 1 18 7  22 o 47.61000 0.7179000 46.69000 1.197000  48.52000 0.7923000 -1.832000      1.436000  
1 1 1 18 7  23 o 19.53000 1.008000  19.70000 0.9112000 19.35000 1.799000  0.3594000      2.016000  
1 1 1 18 7  24 o 35.14000 0.6697000 34.61000 0.8095000 35.68000 1.067000  -1.065000      1.339000  
1 1 1 18 7  25 o 25.40000 0.7463000 24.73000 0.9361000 26.07000 1.163000  -1.344000      1.493000  
1 1 1 18 7  26 o 21.26000 0.7365000 21.47000 0.8855000 21.05000 1.177000  0.4178000      1.473000  
1 1 1 18 7  27 o 16.60000 0.8864000 16.80000 1.062000  16.40000 1.420000  0.4006000      1.773000  
1 1 1 18 7  28 o 17.52000 0.8461000 16.96000 1.065000  18.07000 1.315000  -1.116000      1.692000  
1 1 1 18 7  29 o 22.78000 0.7139000 23.23000 0.8540000 22.32000 1.144000  0.9143000      1.428000  
1 1 1 18 7  30 o 23.00000 0.7197000 23.27000 0.8595000 22.73000 1.155000  0.5400000      1.439000  
1 1 1 18 7  31 o 60.81000 0.7919000 60.49000 0.8678000 61.12000 1.325000  -0.6286000     1.584000  
1 1 1 18 7  32 o 32.40000 0.8564000 33.92000 0.8148000 30.88000 1.507000  3.046000       1.713000  
1 1 1 18 7  33 o 11.58000 1.343000  12.24000 1.698000  10.91000 2.081000  1.331000       2.686000  
1 1 1 18 7  34 o 16.09000 0.9324000 16.06000 1.296000  16.11000 1.341000  -0.4963000E-01 1.865000  
1 1 1 18 7  35 o 25.42000 0.6672000 25.68000 0.9765000 25.15000 0.9094000 0.5290000      1.334000  
1 1 1 18 7  36 o 20.17000 0.8433000 20.76000 1.128000  19.58000 1.254000  1.178000       1.687000  
1 1 1 18 7  37 o 18.48000 0.8994000 17.93000 1.193000  19.02000 1.347000  -1.088000      1.799000  
1 1 1 18 7  38 o 16.50000 1.020000  16.37000 1.330000  16.63000 1.548000  -0.2613000     2.041000  
1 1 1 18 7  39 o 22.03000 1.826000  19.57000 3.520000  24.49000 0.9752000 -4.920000      3.653000  
1 1 1 18 7  40 o 13.61000 1.577000  12.43000 2.785000  14.79000 1.483000  -2.353000      3.155000  
1 1 1 18 7  41 o 12.39000 1.681000  10.70000 2.983000  14.08000 1.553000  -3.378000      3.363000  
1 1 1 18 7  42 o 11.97000 2.184000  9.751000 4.008000  14.19000 1.736000  -4.442000      4.368000  
1 1 1 18 7  43 o 6.531000 2.084000  7.243000 3.395000  5.819000 2.418000  1.424000       4.168000  
1 1 1 18 7  44 o 7.867000 2.183000  7.773000 3.506000  7.961000 2.601000  -0.1885000     4.366000  
1 1 1 18 7  45 o 11.95000 2.187000  10.09000 3.952000  13.81000 1.873000  -3.718000      4.374000  
1 1 1 18 7  46 o 15.34000 2.284000  12.94000 4.307000  17.74000 1.523000  -4.806000      4.568000  
1 1 1 18 7  47 o 6.918000 2.229000  8.213000 3.733000  5.623000 2.438000  2.590000       4.458000  
1 1 1 18 7  48 o 7.947000 2.251000  8.066000 3.638000  7.827000 2.652000  0.2385000      4.502000  
1 1 1 18 7  49 f 7.735000 2.307000  7.711000 3.478000  7.759000 3.032000  -0.4746000E-01 4.615000  
1 1 1 18 7  50 f 22.44000 1.878000  20.01000 3.120000  24.87000 2.092000  -4.861000      3.756000  
1 1 1 18 8  0  o 15.00000 1.421000  15.00000 1.421000  15.00000 1.421000  0.000000       0.000000  
1 1 1 18 8  1  o 23.93000 0.6890000 24.44000 0.9651000 23.42000 0.9837000 1.016000       1.378000  
1 1 1 18 8  2  o 18.49000 1.209000  18.89000 1.670000  18.10000 1.748000  0.7894000      2.417000  
1 1 1 18 8  3  o 72.43000 0.6798000 72.68000 0.9640000 72.19000 0.9587000 0.4955000      1.360000  
1 1 1 18 8  4  o 47.14000 0.8028000 53.47000 1.155000  40.81000 1.115000  12.67000       1.606000  
1 1 1 18 8  5  o 47.54000 0.5612000 47.56000 0.7929000 47.52000 0.7944000 0.3615000E-01  1.122000  
1 1 1 18 8  6  o 38.14000 0.6601000 37.63000 0.9301000 38.65000 0.9370000 -1.022000      1.320000  
1 1 1 18 8  7  o 70.65000 0.6693000 70.52000 0.9468000 70.79000 0.9462000 -0.2735000     1.339000  
1 1 1 18 8  8  o 31.24000 0.9161000 39.14000 1.096000  23.34000 1.469000  15.80000       1.832000  
1 1 1 18 8  9  o 53.10000 0.6169000 53.14000 0.9281000 53.06000 0.8131000 0.7658000E-01  1.234000  
1 1 1 18 8  10 o 33.13000 0.7861000 34.31000 1.012000  31.96000 1.203000  2.345000       1.572000  
1 1 1 18 8  11 o 49.73000 0.5652000 49.37000 0.8012000 50.08000 0.7974000 -0.7118000     1.130000  
1 1 1 18 8  12 o 34.94000 0.5601000 35.12000 0.7962000 34.77000 0.7880000 0.3447000      1.120000  
1 1 1 18 8  13 o 46.60000 0.5524000 46.24000 0.7864000 46.96000 0.7759000 -0.7137000     1.105000  
1 1 1 18 8  14 o 36.61000 0.5581000 36.40000 0.7982000 36.82000 0.7802000 -0.4197000     1.116000  
1 1 1 18 8  15 o 56.52000 0.5875000 56.01000 0.8318000 57.02000 0.8300000 -1.011000      1.175000  
1 1 1 18 8  16 o 32.08000 0.6622000 31.52000 1.056000  32.63000 0.7999000 -1.114000      1.324000  
1 1 1 18 8  17 o 41.37000 0.5444000 41.33000 0.7792000 41.41000 0.7604000 -0.8059000E-01 1.089000  
1 1 1 18 8  18 f 23.48000 0.7112000 23.23000 1.073000  23.74000 0.9342000 -0.5166000     1.422000  
1 1 1 18 8  19 o 28.18000 0.8234000 27.80000 1.416000  28.56000 0.8398000 -0.7511000     1.647000  
1 1 1 18 8  20 o 9.790000 1.845000  9.645000 3.077000  9.934000 2.035000  -0.2886000     3.689000  
1 1 1 18 8  21 o 49.86000 0.7682000 49.68000 1.207000  50.04000 0.9501000 -0.3657000     1.536000  
1 1 1 18 8  22 o 10.18000 1.423000  10.43000 1.660000  9.923000 2.312000  0.5101000      2.846000  
1 1 1 18 8  23 o 48.86000 0.6778000 48.65000 0.8063000 49.07000 1.090000  -0.4126000     1.356000  
1 1 1 18 8  24 f 36.07000 0.6634000 35.88000 0.7994000 36.27000 1.059000  -0.3865000     1.327000  
1 1 1 18 8  25 o 15.77000 0.9099000 14.56000 1.187000  16.99000 1.379000  -2.430000      1.820000  
1 1 1 18 8  26 o 24.35000 0.6529000 24.17000 0.7937000 24.52000 1.037000  -0.3477000     1.306000  
1 1 1 18 8  27 o 12.34000 1.170000  10.27000 1.733000  14.41000 1.573000  -4.146000      2.340000  
1 1 1 18 8  28 o 29.96000 0.6040000 30.05000 0.7438000 29.86000 0.9518000 0.1846000      1.208000  
1 1 1 18 8  29 o 17.35000 0.8632000 17.58000 1.048000  17.13000 1.372000  0.4459000      1.726000  
1 1 1 18 8  30 o 35.51000 0.5892000 36.36000 0.7072000 34.66000 0.9425000 1.705000       1.178000  
1 1 1 18 8  31 o 7.879000 1.976000  6.884000 2.281000  8.874000 3.227000  -1.990000      3.951000  
1 1 1 18 8  32 o 11.71000 1.462000  11.15000 1.837000  12.27000 2.274000  -1.127000      2.923000  
1 1 1 18 8  33 f 40.21000 0.6282000 39.71000 0.7954000 40.70000 0.9726000 -0.9911000     1.256000  
1 1 1 18 8  34 o 32.99000 0.5940000 32.00000 0.8204000 33.97000 0.8593000 -1.968000      1.188000  
1 1 1 18 8  35 o 17.90000 0.8477000 17.90000 1.183000  17.90000 1.215000  -0.3571000E-02 1.695000  
1 1 1 18 8  36 o 28.51000 0.6348000 28.43000 0.9351000 28.60000 0.8588000 -0.1689000     1.270000  
1 1 1 18 8  37 o 12.19000 1.394000  13.62000 1.684000  10.76000 2.221000  2.868000       2.787000  
1 1 1 18 8  38 o 38.90000 0.7052000 38.55000 1.033000  39.26000 0.9609000 -0.7078000     1.410000  
1 1 1 18 8  39 o 10.49000 1.855000  9.846000 2.952000  11.13000 2.249000  -1.283000      3.711000  
1 1 1 18 8  40 o 18.88000 1.088000  18.69000 1.827000  19.08000 1.180000  -0.3889000     2.175000  
1 1 1 18 8  41 f 16.22000 2.049000  17.27000 3.763000  15.18000 1.623000  2.094000       4.098000  
1 1 1 18 8  42 o 15.43000 2.213000  15.51000 4.110000  15.36000 1.641000  0.1529000      4.425000  
1 1 1 18 8  43 o 15.56000 2.218000  15.52000 4.132000  15.61000 1.613000  -0.8980000E-01 4.435000  
1 1 1 18 8  44 o 10.17000 2.415000  10.97000 4.124000  9.367000 2.514000  1.604000       4.830000  
1 1 1 18 8  45 o 7.587000 2.187000  7.584000 3.485000  7.589000 2.642000  -0.5185000E-02 4.374000  
1 1 1 18 8  46 o 26.36000 1.656000  24.10000 3.061000  28.62000 1.265000  -4.524000      3.312000  
1 1 1 18 8  47 o 18.68000 1.980000  21.09000 3.625000  16.28000 1.594000  4.812000       3.960000  
1 1 1 18 8  48 f 22.09000 1.756000  20.33000 3.313000  23.85000 1.165000  -3.513000      3.512000  
1 1 1 18 8  49 f 16.39000 2.234000  13.27000 4.189000  19.51000 1.555000  -6.243000      4.468000  
1 1 1 18 8  50 o 9.194000 3.841000  9.194000 3.841000  ?        ?         ?              ?         
1 1 1 18 9  0  o 71.81000 0.9535000 71.81000 0.9535000 71.81000 0.9535000 0.000000       0.000000  
1 1 1 18 9  1  o 37.47000 0.7941000 43.07000 1.105000  31.88000 1.141000  11.19000       1.588000  
1 1 1 18 9  2  o 33.87000 0.5734000 33.94000 0.8096000 33.79000 0.8121000 0.1473000      1.147000  
1 1 1 18 9  3  f 23.57000 0.7786000 24.28000 0.9613000 22.86000 1.225000  1.421000       1.557000  
1 1 1 18 9  4  o 45.18000 0.7173000 46.02000 0.9037000 44.34000 1.114000  1.673000       1.435000  
1 1 1 18 9  5  o 69.17000 0.6606000 69.45000 0.9385000 68.89000 0.9299000 0.5598000      1.321000  
1 1 1 18 9  6  o 59.48000 0.7866000 55.82000 1.189000  63.15000 1.031000  -7.328000      1.573000  
1 1 1 18 9  7  o 26.27000 0.7704000 27.52000 1.195000  25.03000 0.9722000 2.486000       1.541000  
1 1 1 18 9  8  o 98.27000 0.8634000 97.84000 1.218000  98.70000 1.224000  -0.8599000     1.727000  
1 1 1 18 9  9  f 79.35000 0.9401000 78.73000 1.186000  79.97000 1.459000  -1.238000      1.880000  
1 1 1 18 9  10 o 79.10000 0.7248000 79.23000 1.029000  78.98000 1.021000  0.2489000      1.450000  
1 1 1 18 9  11 o 63.68000 0.6300000 64.15000 0.9017000 63.20000 0.8800000 0.9513000      1.260000  
1 1 1 18 9  12 o 38.35000 0.5570000 39.34000 0.7876000 37.36000 0.7877000 1.977000       1.114000  
1 1 1 18 9  13 o 65.14000 0.6366000 65.17000 0.9046000 65.12000 0.8960000 0.4710000E-01  1.273000  
1 1 1 18 9  14 f 52.09000 0.5742000 51.70000 0.8146000 52.49000 0.8095000 -0.7887000     1.148000  
1 1 1 18 9  15 o 26.88000 0.6330000 26.81000 0.9063000 26.95000 0.8839000 -0.1365000     1.266000  
1 1 1 18 9  16 o 16.92000 0.9330000 16.17000 1.441000  17.68000 1.185000  -1.506000      1.866000  
1 1 1 18 9  17 o 51.17000 0.5677000 51.37000 0.8109000 50.96000 0.7946000 0.4107000      1.135000  
1 1 1 18 9  18 f 14.49000 1.616000  12.97000 2.783000  16.01000 1.642000  -3.035000      3.232000  
1 1 1 18 9  19 o 31.89000 0.7658000 31.72000 1.302000  32.07000 0.8072000 -0.3550000     1.532000  
1 1 1 18 9  20 o 42.16000 0.7190000 42.11000 1.214000  42.22000 0.7710000 -0.1143000     1.438000  
1 1 1 18 9  21 o 45.32000 0.5614000 44.54000 0.6892000 46.11000 0.8863000 -1.570000      1.123000  
1 1 1 18 9  22 o 54.43000 0.7052000 53.97000 0.8373000 54.89000 1.135000  -0.9248000     1.410000  
1 1 1 18 9  23 o 21.09000 0.8452000 21.38000 1.015000  20.80000 1.352000  0.5747000      1.690000  
1 1 1 18 9  24 o 38.64000 0.5609000 37.75000 0.6748000 39.53000 0.8963000 -1.782000      1.122000  
1 1 1 18 9  25 o 6.829000 1.650000  6.006000 2.138000  7.653000 2.515000  -1.647000      3.301000  
1 1 1 18 9  26 o 26.49000 0.6349000 26.44000 0.7759000 26.54000 1.005000  -0.1030000     1.270000  
1 1 1 18 9  27 o 21.05000 0.7340000 21.15000 0.9054000 20.95000 1.156000  0.1992000      1.468000  
1 1 1 18 9  28 o 26.85000 0.6224000 26.86000 0.7650000 26.83000 0.9819000 0.2288000E-01  1.245000  
1 1 1 18 9  29 o 5.796000 1.581000  4.306000 1.927000  7.287000 2.508000  -2.981000      3.163000  
1 1 1 18 9  30 o 29.75000 0.6172000 30.60000 0.7440000 28.91000 0.9849000 1.689000       1.234000  
1 1 1 18 9  31 o 16.99000 0.9183000 17.05000 1.138000  16.92000 1.441000  0.1359000      1.837000  
1 1 1 18 9  32 o 28.43000 0.6952000 27.49000 0.8801000 29.36000 1.076000  -1.875000      1.390000  
1 1 1 18 9  33 o 11.47000 1.438000  10.50000 1.946000  12.45000 2.117000  -1.951000      2.876000  
1 1 1 18 9  34 o 21.47000 0.7150000 21.68000 1.004000  21.27000 1.018000  0.4153000      1.430000  
1 1 1 18 9  35 o 21.88000 0.7224000 21.95000 1.005000  21.81000 1.038000  0.1348000      1.445000  
1 1 1 18 9  36 o 32.86000 0.6209000 32.79000 0.8804000 32.93000 0.8758000 -0.1406000     1.242000  
1 1 1 18 9  37 o 5.128000 1.549000  5.898000 2.365000  4.358000 2.003000  1.540000       3.099000  
1 1 1 18 9  38 o 6.343000 1.847000  6.560000 2.746000  6.125000 2.472000  0.4357000      3.694000  
1 1 1 18 9  39 o 34.17000 0.7934000 33.68000 1.248000  34.65000 0.9802000 -0.9680000     1.587000  
1 1 1 18 9  40 o 13.19000 2.349000  12.77000 4.350000  13.60000 1.774000  -0.8328000     4.698000  
1 1 1 18 9  41 o 18.21000 2.238000  12.60000 4.335000  23.82000 1.116000  -11.22000      4.477000  
1 1 1 18 9  42 o 9.702000 2.403000  9.992000 4.104000  9.412000 2.501000  0.5801000      4.806000  
1 1 1 18 9  43 o 11.56000 2.174000  9.220000 3.964000  13.91000 1.787000  -4.687000      4.348000  
1 1 1 18 9  44 o 18.46000 2.219000  13.87000 4.281000  23.05000 1.174000  -9.181000      4.439000  
1 1 1 18 9  45 o 25.93000 1.696000  22.90000 3.230000  28.97000 1.036000  -6.078000      3.392000  
1 1 1 18 9  46 o 15.20000 2.214000  15.29000 4.076000  15.11000 1.727000  0.1766000      4.427000  
1 1 1 18 9  47 o 18.84000 2.275000  13.74000 4.392000  23.94000 1.190000  -10.20000      4.550000  
1 1 1 18 9  48 f 20.30000 2.157000  17.07000 4.158000  23.53000 1.148000  -6.461000      4.313000  
1 1 1 18 9  49 o 6.745000 2.184000  7.273000 3.412000  6.218000 2.728000  1.055000       4.369000  
1 1 1 18 10 0  f 37.76000 0.7937000 37.76000 0.7937000 37.76000 0.7937000 0.000000       0.000000  
1 1 1 18 10 1  o 37.87000 0.7884000 37.24000 1.101000  38.50000 1.129000  -1.259000      1.577000  
1 1 1 18 10 2  o 84.40000 0.7595000 84.25000 1.073000  84.55000 1.076000  -0.3018000     1.519000  
1 1 1 18 10 3  o 36.34000 0.8502000 46.85000 1.114000  25.82000 1.285000  21.03000       1.700000  
1 1 1 18 10 4  o 54.30000 0.7317000 56.63000 1.217000  51.96000 0.8122000 4.669000       1.463000  
1 1 1 18 10 5  o 66.37000 0.6428000 66.41000 0.9132000 66.33000 0.9050000 0.8580000E-01  1.286000  
1 1 1 18 10 6  o 58.67000 0.6019000 58.39000 0.8545000 58.96000 0.8480000 -0.5689000     1.204000  
1 1 1 18 10 7  o 25.53000 0.9329000 30.91000 0.9640000 20.14000 1.597000  10.76000       1.866000  
1 1 1 18 10 8  o 67.20000 0.7468000 67.55000 1.064000  66.85000 1.048000  0.6989000      1.494000  
1 1 1 18 10 9  o 83.25000 0.7550000 83.25000 1.071000  83.25000 1.065000  0.8850000E-03  1.510000  
1 1 1 18 10 10 o 81.30000 0.7418000 81.43000 1.053000  81.16000 1.045000  0.2671000      1.484000  
1 1 1 18 10 11 o 51.64000 0.6775000 49.54000 0.9647000 53.74000 0.9514000 -4.198000      1.355000  
1 1 1 18 10 12 o 55.59000 0.5900000 56.21000 0.8449000 54.97000 0.8239000 1.238000       1.180000  
1 1 1 18 10 13 o 68.88000 0.7101000 68.44000 1.072000  69.33000 0.9311000 -0.8905000     1.420000  
1 1 1 18 10 14 f 51.57000 0.6189000 51.66000 0.9388000 51.48000 0.8068000 0.1856000      1.238000  
1 1 1 18 10 15 o 17.02000 0.8857000 17.20000 1.240000  16.84000 1.265000  0.3666000      1.771000  
1 1 1 18 10 16 o 35.57000 0.6156000 34.84000 0.8018000 36.30000 0.9344000 -1.463000      1.231000  
1 1 1 18 10 17 o 63.34000 0.7842000 63.38000 1.298000  63.29000 0.8806000 0.9111000E-01  1.568000  
1 1 1 18 10 18 o 39.34000 0.7240000 38.07000 1.222000  40.61000 0.7764000 -2.536000      1.448000  
1 1 1 18 10 19 o 42.84000 0.7135000 42.19000 1.202000  43.49000 0.7695000 -1.298000      1.427000  
1 1 1 18 10 20 o 23.30000 0.6691000 22.16000 0.8498000 24.44000 1.034000  -2.281000      1.338000  
1 1 1 18 10 21 o 51.14000 0.6848000 50.85000 0.8173000 51.42000 1.099000  -0.5739000     1.370000  
1 1 1 18 10 22 o 19.57000 0.9072000 20.63000 1.059000  18.52000 1.473000  2.108000       1.814000  
1 1 1 18 10 23 o 33.56000 0.5699000 33.04000 0.6890000 34.07000 0.9079000 -1.029000      1.140000  
1 1 1 18 10 24 o 26.26000 0.6253000 26.10000 0.7601000 26.42000 0.9932000 -0.3201000     1.251000  
1 1 1 18 10 25 o 25.96000 0.6406000 26.42000 0.7688000 25.51000 1.025000  0.9048000      1.281000  
1 1 1 18 10 26 o 22.42000 0.7335000 24.29000 0.8270000 20.56000 1.212000  3.726000       1.467000  
1 1 1 18 10 27 o 22.09000 0.7087000 21.44000 0.8972000 22.74000 1.097000  -1.298000      1.417000  
1 1 1 18 10 28 o 19.05000 0.7731000 18.38000 0.9899000 19.72000 1.188000  -1.341000      1.546000  
1 1 1 18 10 29 o 39.48000 0.5757000 39.27000 0.7103000 39.68000 0.9061000 -0.4147000     1.151000  
1 1 1 18 10 30 o 16.72000 0.9396000 17.24000 1.139000  16.21000 1.495000  1.033000       1.879000  
1 1 1 18 10 31 o 21.52000 0.7594000 20.84000 0.9822000 22.20000 1.158000  -1.364000      1.519000  
1 1 1 18 10 32 o 23.14000 0.7509000 23.50000 0.9555000 22.77000 1.159000  0.7313000      1.502000  
1 1 1 18 10 33 o 35.50000 0.6293000 34.95000 0.8118000 36.05000 0.9617000 -1.101000      1.259000  
1 1 1 18 10 34 f 7.146000 1.690000  8.526000 2.310000  5.766000 2.469000  2.759000       3.381000  
1 1 1 18 10 35 o 23.46000 0.6981000 23.18000 0.9742000 23.74000 1.000000  -0.5595000     1.396000  
1 1 1 18 10 36 f 26.73000 0.6622000 26.25000 0.9239000 27.20000 0.9489000 -0.9494000     1.324000  
1 1 1 18 10 37 f 32.34000 0.8391000 32.29000 1.418000  32.39000 0.8983000 -0.1010000     1.678000  
1 1 1 18 10 38 o 22.14000 1.020000  22.31000 1.750000  21.97000 1.048000  0.3393000      2.040000  
1 1 1 18 10 39 o 20.63000 2.119000  18.40000 4.010000  22.85000 1.369000  -4.451000      4.237000  
1 1 1 18 10 40 o 22.31000 1.830000  21.79000 3.389000  22.83000 1.383000  -1.041000      3.660000  
1 1 1 18 10 41 o 22.74000 1.853000  20.86000 3.541000  24.62000 1.094000  -3.760000      3.706000  
1 1 1 18 10 42 o 13.81000 2.305000  12.25000 4.312000  15.38000 1.628000  -3.128000      4.610000  
1 1 1 18 10 43 o 11.99000 2.262000  10.13000 4.174000  13.86000 1.746000  -3.732000      4.525000  
1 1 1 18 10 44 f 13.92000 2.367000  13.37000 4.431000  14.47000 1.663000  -1.103000      4.733000  
1 1 1 18 10 45 o 10.39000 2.495000  11.80000 4.280000  8.976000 2.565000  2.823000       4.989000  
1 1 1 18 10 46 o 10.89000 2.525000  12.67000 4.318000  9.108000 2.618000  3.560000       5.050000  
1 1 1 18 10 47 o 7.849000 2.295000  8.019000 3.670000  7.680000 2.756000  0.3393000      4.589000  
1 1 1 18 10 48 f 11.64000 2.637000  12.15000 4.384000  11.13000 2.933000  1.017000       5.275000  
1 1 1 18 10 49 o 16.82000 2.235000  ?        ?         16.82000 2.235000  ?              ?         
1 1 1 18 10 50 o 6.843000 3.018000  ?        ?         6.843000 3.018000  ?              ?         
1 1 1 18 11 0  o 31.08000 0.8219000 31.08000 0.8219000 31.08000 0.8219000 0.000000       0.000000  
1 1 1 18 11 1  o 54.29000 0.6259000 54.58000 0.9463000 54.01000 0.8194000 0.5669000      1.252000  
1 1 1 18 11 2  o 47.59000 0.7213000 46.30000 1.199000  48.87000 0.8021000 -2.563000      1.443000  
1 1 1 18 11 3  o 81.62000 0.7412000 82.16000 1.055000  81.07000 1.041000  1.091000       1.482000  
1 1 1 18 11 4  o 53.15000 0.8194000 52.93000 1.173000  53.37000 1.144000  -0.4462000     1.639000  
1 1 1 18 11 5  o 34.71000 0.6147000 34.55000 0.9370000 34.87000 0.7961000 -0.3219000     1.229000  
1 1 1 18 11 6  o 75.37000 0.6986000 75.41000 0.9926000 75.32000 0.9834000 0.9123000E-01  1.397000  
1 1 1 18 11 7  o 34.51000 0.8687000 27.30000 1.347000  41.72000 1.098000  -14.42000      1.737000  
1 1 1 18 11 8  o 35.28000 0.5721000 35.59000 0.8154000 34.98000 0.8026000 0.6124000      1.144000  
1 1 1 18 11 9  o 27.38000 0.6320000 27.19000 0.8989000 27.57000 0.8886000 -0.3822000     1.264000  
1 1 1 18 11 10 o 18.97000 0.8201000 19.34000 1.149000  18.60000 1.170000  0.7439000      1.640000  
1 1 1 18 11 11 o 52.88000 0.6205000 52.37000 0.9367000 53.40000 0.8141000 -1.030000      1.241000  
1 1 1 18 11 12 o 25.64000 0.7560000 24.69000 1.212000  26.58000 0.9038000 -1.883000      1.512000  
1 1 1 18 11 13 o 6.797000 1.658000  8.129000 2.314000  5.465000 2.375000  2.664000       3.315000  
1 1 1 18 11 14 o 27.14000 0.6874000 27.30000 0.8842000 26.98000 1.053000  0.3206000      1.375000  
1 1 1 18 11 15 o 41.84000 0.5562000 41.64000 0.7976000 42.05000 0.7755000 -0.4127000     1.112000  
1 1 1 18 11 16 o 38.11000 0.7226000 37.70000 1.220000  38.52000 0.7756000 -0.8154000     1.445000  
1 1 1 18 11 17 o 28.65000 0.8227000 27.93000 1.417000  29.38000 0.8364000 -1.447000      1.645000  
1 1 1 18 11 18 f 44.18000 0.6275000 43.69000 0.9791000 44.68000 0.7851000 -0.9903000     1.255000  
1 1 1 18 11 19 o 51.57000 0.5830000 50.93000 0.7150000 52.22000 0.9211000 -1.283000      1.166000  
1 1 1 18 11 20 o 33.44000 0.6603000 33.38000 0.8155000 33.51000 1.039000  -0.1352000     1.321000  
1 1 1 18 11 21 o 26.00000 0.7246000 26.48000 0.8723000 25.53000 1.157000  0.9487000      1.449000  
1 1 1 18 11 22 o 15.39000 0.9325000 14.67000 1.167000  16.11000 1.454000  -1.440000      1.865000  
1 1 1 18 11 23 o 9.534000 1.464000  8.983000 1.904000  10.08000 2.224000  -1.102000      2.928000  
1 1 1 18 11 24 o 26.89000 0.6346000 27.35000 0.7622000 26.44000 1.015000  0.9118000      1.269000  
1 1 1 18 11 25 o 21.07000 0.7379000 20.62000 0.9129000 21.51000 1.159000  -0.8938000     1.476000  
1 1 1 18 11 26 o 29.09000 0.6018000 27.88000 0.7538000 30.30000 0.9382000 -2.412000      1.204000  
1 1 1 18 11 27 o 17.36000 0.8720000 17.39000 1.081000  17.33000 1.368000  0.5494000E-01  1.744000  
1 1 1 18 11 28 o 44.72000 0.5746000 44.34000 0.7125000 45.10000 0.9017000 -0.7650000     1.149000  
1 1 1 18 11 29 o 26.27000 0.6630000 27.19000 0.8212000 25.36000 1.041000  1.831000       1.326000  
1 1 1 18 11 30 f 6.860000 1.699000  6.907000 2.292000  6.813000 2.509000  0.9403000E-01  3.399000  
1 1 1 18 11 31 o 9.656000 1.528000  9.937000 1.964000  9.374000 2.343000  0.5631000      3.057000  
1 1 1 18 11 32 o 6.565000 1.697000  6.909000 2.370000  6.221000 2.429000  0.6874000      3.394000  
1 1 1 18 11 33 o 40.07000 0.6178000 38.93000 0.7939000 41.21000 0.9467000 -2.274000      1.236000  
1 1 1 18 11 34 o 22.11000 0.8245000 22.01000 1.029000  22.21000 1.288000  -0.1934000     1.649000  
1 1 1 18 11 35 o 41.85000 0.6358000 41.56000 0.8113000 42.14000 0.9790000 -0.5744000     1.272000  
1 1 1 18 11 36 o 13.52000 1.475000  13.17000 2.470000  13.87000 1.612000  -0.6982000     2.950000  
1 1 1 18 11 37 o 20.52000 1.102000  20.28000 1.892000  20.75000 1.129000  -0.4727000     2.203000  
1 1 1 18 11 38 o 24.16000 1.176000  ?        ?         24.16000 1.176000  ?              ?         
1 1 1 18 11 39 o 29.17000 1.227000  ?        ?         29.17000 1.227000  ?              ?         
1 1 1 18 11 40 o 23.15000 1.979000  20.79000 3.722000  25.51000 1.346000  -4.716000      3.958000  
1 1 1 18 11 41 o 7.869000 2.325000  8.461000 3.762000  7.277000 2.734000  1.184000       4.651000  
1 1 1 18 11 42 o 12.99000 2.164000  9.866000 4.057000  16.12000 1.506000  -6.250000      4.328000  
1 1 1 18 11 43 o 20.19000 1.896000  19.01000 3.598000  21.38000 1.199000  -2.366000      3.793000  
1 1 1 18 11 44 o 19.89000 1.976000  18.94000 3.739000  20.84000 1.282000  -1.896000      3.953000  
1 1 1 18 11 45 o 10.69000 2.314000  9.763000 4.069000  11.61000 2.204000  -1.850000      4.628000  
1 1 1 18 11 46 o 16.24000 2.304000  10.88000 4.269000  21.60000 1.737000  -10.72000      4.609000  
1 1 1 18 11 47 o 14.36000 2.355000  11.09000 4.258000  17.62000 2.014000  -6.527000      4.710000  
1 1 1 18 11 48 o 8.258000 3.173000  ?        ?         8.258000 3.173000  ?              ?         
1 1 1 18 11 49 o 7.486000 3.109000  ?        ?         7.486000 3.109000  ?              ?         
1 1 1 18 11 50 o 8.812000 3.398000  ?        ?         8.812000 3.398000  ?              ?         
1 1 1 18 12 0  f 17.12000 1.253000  17.12000 1.253000  17.12000 1.253000  0.000000       0.000000  
1 1 1 18 12 1  o 38.28000 0.7828000 38.23000 1.080000  38.34000 1.133000  -0.1122000     1.566000  
1 1 1 18 12 2  o 71.27000 0.7246000 70.43000 0.9445000 72.11000 1.099000  -1.675000      1.449000  
1 1 1 18 12 3  o 43.76000 0.6031000 43.55000 0.9179000 43.97000 0.7827000 -0.4213000     1.206000  
1 1 1 18 12 4  o 92.77000 0.8913000 93.30000 1.358000  92.24000 1.154000  1.056000       1.783000  
1 1 1 18 12 5  o 32.78000 0.8432000 34.34000 1.215000  31.22000 1.169000  3.119000       1.686000  
1 1 1 18 12 6  o 48.27000 0.5630000 48.62000 0.8040000 47.93000 0.7883000 0.6883000      1.126000  
1 1 1 18 12 7  o 36.82000 0.6243000 36.62000 0.8102000 37.01000 0.9500000 -0.3854000     1.249000  
1 1 1 18 12 8  o 44.37000 0.6023000 43.86000 0.9080000 44.87000 0.7915000 -1.009000      1.205000  
1 1 1 18 12 9  o 45.78000 0.6041000 45.47000 0.9090000 46.10000 0.7960000 -0.6268000     1.208000  
1 1 1 18 12 10 o 64.64000 0.6356000 64.35000 0.9000000 64.94000 0.8977000 -0.5993000     1.271000  
1 1 1 18 12 11 o 28.59000 0.7529000 28.76000 1.090000  28.42000 1.038000  0.3331000      1.506000  
1 1 1 18 12 12 o 30.42000 0.5956000 30.48000 0.8457000 30.36000 0.8388000 0.1205000      1.191000  
1 1 1 18 12 13 o 40.45000 0.5584000 40.60000 0.8041000 40.30000 0.7750000 0.3061000      1.117000  
1 1 1 18 12 14 o 66.73000 0.6960000 66.21000 1.051000  67.26000 0.9123000 -1.051000      1.392000  
1 1 1 18 12 15 o 22.31000 0.9931000 21.25000 1.729000  23.38000 0.9779000 -2.123000      1.986000  
1 1 1 18 12 16 o 47.09000 0.7200000 46.57000 1.206000  47.60000 0.7864000 -1.023000      1.440000  
1 1 1 18 12 17 o 47.11000 0.6672000 47.06000 0.9909000 47.17000 0.8936000 -0.1150000     1.334000  
1 1 1 18 12 18 o 76.48000 0.7664000 76.37000 1.010000  76.60000 1.152000  -0.2344000     1.533000  
1 1 1 18 12 19 o 22.91000 0.9458000 21.34000 1.454000  24.48000 1.209000  -3.141000      1.892000  
1 1 1 18 12 20 o 39.09000 0.6504000 39.36000 0.7968000 38.82000 1.028000  0.5379000      1.301000  
1 1 1 18 12 21 o 25.59000 0.6371000 25.37000 0.7929000 25.80000 0.9973000 -0.4239000     1.274000  
1 1 1 18 12 22 o 22.03000 0.7007000 22.33000 0.8504000 21.73000 1.114000  0.6047000      1.401000  
1 1 1 18 12 23 o 21.68000 0.7244000 21.22000 0.9058000 22.14000 1.131000  -0.9184000     1.449000  
1 1 1 18 12 24 o 45.21000 0.5678000 44.56000 0.6997000 45.87000 0.8945000 -1.306000      1.136000  
1 1 1 18 12 25 o 11.30000 1.312000  11.48000 1.574000  11.12000 2.099000  0.3576000      2.623000  
1 1 1 18 12 26 o 48.61000 0.5812000 48.34000 0.7139000 48.89000 0.9173000 -0.5528000     1.162000  
1 1 1 18 12 27 o 24.19000 0.6951000 24.72000 0.8425000 23.67000 1.106000  1.041000       1.390000  
1 1 1 18 12 28 o 21.74000 0.7456000 21.18000 0.9763000 22.29000 1.127000  -1.109000      1.491000  
1 1 1 18 12 29 o 22.81000 0.7215000 23.48000 0.8966000 22.14000 1.131000  1.338000       1.443000  
1 1 1 18 12 30 o 13.12000 1.152000  13.80000 1.379000  12.44000 1.845000  1.363000       2.303000  
1 1 1 18 12 31 o 36.25000 0.5834000 36.72000 0.7418000 35.79000 0.9007000 0.9261000      1.167000  
1 1 1 18 12 32 o 39.33000 0.6057000 38.97000 0.8026000 39.69000 0.9074000 -0.7200000     1.211000  
1 1 1 18 12 33 o 20.92000 0.7481000 20.54000 1.099000  21.30000 1.016000  -0.7615000     1.496000  
1 1 1 18 12 34 o 26.56000 0.7295000 26.39000 0.9315000 26.73000 1.123000  -0.3375000     1.459000  
1 1 1 18 12 35 o 11.50000 1.823000  11.71000 2.683000  11.29000 2.471000  0.4223000      3.647000  
1 1 1 18 12 36 o 29.19000 0.7837000 28.09000 1.313000  30.30000 0.8554000 -2.210000      1.567000  
1 1 1 18 12 37 o 15.97000 2.380000  13.05000 4.567000  18.90000 1.339000  -5.842000      4.759000  
1 1 1 18 12 38 o 4.865000 2.216000  ?        ?         4.865000 2.216000  ?              ?         
1 1 1 18 12 39 o 6.137000 2.513000  ?        ?         6.137000 2.513000  ?              ?         
1 1 1 18 12 40 o 12.28000 2.532000  12.25000 4.511000  12.31000 2.301000  -0.6413000E-01 5.064000  
1 1 1 18 12 41 o 11.25000 2.345000  10.27000 4.111000  12.23000 2.257000  -1.960000      4.690000  
1 1 1 18 12 42 o 18.03000 2.179000  16.99000 4.078000  19.07000 1.534000  -2.086000      4.357000  
1 1 1 18 12 43 o 7.009000 2.254000  9.065000 3.928000  4.953000 2.212000  4.112000       4.508000  
1 1 1 18 12 44 o 7.858000 2.423000  9.967000 4.126000  5.749000 2.540000  4.218000       4.845000  
1 1 1 18 12 45 o 8.907000 2.563000  10.36000 4.222000  7.456000 2.909000  2.901000       5.127000  
1 1 1 18 12 46 o 21.88000 1.735000  ?        ?         21.88000 1.735000  ?              ?         
1 1 1 18 12 47 o 7.217000 2.994000  ?        ?         7.217000 2.994000  ?              ?         
1 1 1 18 12 48 o 26.91000 1.665000  ?        ?         26.91000 1.665000  ?              ?         
1 1 1 18 12 49 o 10.79000 3.331000  ?        ?         10.79000 3.331000  ?              ?         
1 1 1 18 13 0  f 37.75000 0.7903000 37.75000 0.7903000 37.75000 0.7903000 0.000000       0.000000  
1 1 1 18 13 1  o 27.15000 0.6354000 26.89000 0.9070000 27.42000 0.8902000 -0.5288000     1.271000  
1 1 1 18 13 2  o 16.03000 0.9509000 16.06000 1.340000  16.00000 1.350000  0.6866000E-01  1.902000  
1 1 1 18 13 3  o 42.39000 0.7195000 39.07000 0.9108000 45.71000 1.114000  -6.641000      1.439000  
1 1 1 18 13 4  o 73.56000 0.7431000 74.12000 0.9829000 73.00000 1.115000  1.118000       1.486000  
1 1 1 18 13 5  o 45.73000 0.8256000 39.74000 1.174000  51.72000 1.161000  -11.98000      1.651000  
1 1 1 18 13 6  o 21.81000 0.9683000 23.61000 1.348000  20.00000 1.391000  3.616000       1.937000  
1 1 1 18 13 7  o 49.24000 0.6286000 50.51000 0.9746000 47.96000 0.7941000 2.549000       1.257000  
1 1 1 18 13 8  o 56.27000 0.6421000 56.51000 0.8434000 56.02000 0.9685000 0.4919000      1.284000  
1 1 1 18 13 9  o 48.61000 0.6670000 48.86000 0.9662000 48.35000 0.9197000 0.5099000      1.334000  
1 1 1 18 13 10 o 17.62000 1.086000  17.63000 1.600000  17.61000 1.468000  0.2021000E-01  2.171000  
1 1 1 18 13 11 o 33.07000 0.5704000 33.10000 0.8094000 33.03000 0.8039000 0.7080000E-01  1.141000  
1 1 1 18 13 12 o 21.56000 0.7357000 21.87000 1.031000  21.25000 1.050000  0.6172000      1.471000  
1 1 1 18 13 13 o 32.32000 0.6180000 31.85000 0.9366000 32.80000 0.8065000 -0.9432000     1.236000  
1 1 1 18 13 14 o 35.36000 0.7421000 35.65000 1.259000  35.07000 0.7851000 0.5822000      1.484000  
1 1 1 18 13 15 o 46.28000 0.7251000 46.26000 1.224000  46.30000 0.7774000 -0.3924000E-01 1.450000  
1 1 1 18 13 16 o 6.920000 1.753000  6.939000 2.428000  6.901000 2.528000  0.3789000E-01  3.505000  
1 1 1 18 13 17 o 58.35000 0.6488000 58.54000 0.8620000 58.15000 0.9699000 0.3872000      1.298000  
1 1 1 18 13 18 o 35.96000 0.7475000 33.65000 1.070000  38.27000 1.044000  -4.616000      1.495000  
1 1 1 18 13 19 o 48.58000 0.6782000 48.14000 0.8101000 49.02000 1.088000  -0.8821000     1.356000  
1 1 1 18 13 20 o 22.67000 0.6934000 22.45000 0.8647000 22.89000 1.084000  -0.4330000     1.387000  
1 1 1 18 13 21 o 11.26000 1.266000  10.52000 1.697000  11.99000 1.879000  -1.473000      2.532000  
1 1 1 18 13 22 o 28.20000 0.6095000 28.27000 0.7651000 28.12000 0.9489000 0.1495000      1.219000  
1 1 1 18 13 23 o 53.12000 0.5962000 52.95000 0.7382000 53.29000 0.9365000 -0.3412000     1.192000  
1 1 1 18 13 24 o 27.07000 0.6349000 27.00000 0.7981000 27.13000 0.9876000 -0.1247000     1.270000  
1 1 1 18 13 25 o 27.54000 0.6260000 27.52000 0.7866000 27.56000 0.9739000 -0.3850000E-01 1.252000  
1 1 1 18 13 26 o 6.011000 1.600000  6.817000 2.243000  5.204000 2.282000  1.613000       3.200000  
1 1 1 18 13 27 o 16.75000 0.9180000 16.72000 1.147000  16.79000 1.434000  -0.6393000E-01 1.836000  
1 1 1 18 13 28 o 38.86000 0.5745000 38.59000 0.7259000 39.13000 0.8906000 -0.5388000     1.149000  
1 1 1 18 13 29 o 39.97000 0.5729000 39.83000 0.7249000 40.11000 0.8875000 -0.2836000     1.146000  
1 1 1 18 13 30 o 21.38000 0.7443000 21.10000 0.9583000 21.66000 1.139000  -0.5619000     1.489000  
1 1 1 18 13 31 o 26.81000 0.6486000 26.50000 0.8421000 27.11000 0.9868000 -0.6138000     1.297000  
1 1 1 18 13 32 o 24.78000 0.7111000 25.10000 0.9400000 24.46000 1.067000  0.6413000      1.422000  
1 1 1 18 13 33 o 19.28000 0.8004000 18.39000 1.206000  20.17000 1.052000  -1.778000      1.601000  
1 1 1 18 13 34 o 11.99000 1.775000  11.79000 2.715000  12.19000 2.286000  -0.4007000     3.549000  
1 1 1 18 13 35 o 25.46000 0.9161000 25.26000 1.413000  25.65000 1.166000  -0.3897000     1.832000  
1 1 1 18 13 36 o 16.75000 2.487000  16.47000 4.512000  17.04000 2.092000  -0.5722000     4.974000  
1 1 1 18 13 37 o 9.892000 2.214000  8.696000 3.902000  11.09000 2.094000  -2.391000      4.428000  
1 1 1 18 13 38 o 23.34000 1.951000  21.91000 3.716000  24.77000 1.191000  -2.859000      3.902000  
1 1 1 18 13 39 o 5.640000 2.443000  ?        ?         5.640000 2.443000  ?              ?         
1 1 1 18 13 40 o 26.74000 1.052000  ?        ?         26.74000 1.052000  ?              ?         
1 1 1 18 13 41 o 11.94000 2.543000  12.27000 4.487000  11.60000 2.397000  0.6721000      5.087000  
1 1 1 18 13 42 o 8.464000 2.381000  8.840000 3.927000  8.087000 2.695000  0.7535000      4.763000  
1 1 1 18 13 43 o 10.63000 2.602000  11.31000 4.352000  9.961000 2.854000  1.346000       5.205000  
1 1 1 18 13 44 o 7.851000 2.908000  ?        ?         7.851000 2.908000  ?              ?         
1 1 1 18 13 45 o 7.808000 3.060000  ?        ?         7.808000 3.060000  ?              ?         
1 1 1 18 13 46 o 8.051000 3.094000  ?        ?         8.051000 3.094000  ?              ?         
1 1 1 18 13 47 o 7.152000 2.985000  ?        ?         7.152000 2.985000  ?              ?         
1 1 1 18 13 48 o 7.657000 3.093000  ?        ?         7.657000 3.093000  ?              ?         
1 1 1 18 14 0  f 45.95000 0.7960000 45.95000 0.7960000 45.95000 0.7960000 0.000000       0.000000  
1 1 1 18 14 1  o 27.89000 0.7261000 26.52000 1.041000  29.25000 1.012000  -2.735000      1.452000  
1 1 1 18 14 2  o 73.72000 0.6933000 73.53000 0.9791000 73.91000 0.9818000 -0.3754000     1.387000  
1 1 1 18 14 3  o 31.98000 0.8458000 38.19000 1.091000  25.78000 1.293000  12.42000       1.692000  
1 1 1 18 14 4  f 53.49000 0.5845000 53.54000 0.8330000 53.43000 0.8202000 0.1085000      1.169000  
1 1 1 18 14 5  o 47.55000 0.5654000 47.53000 0.8022000 47.58000 0.7972000 -0.4645000E-01 1.131000  
1 1 1 18 14 6  o 56.40000 0.6466000 57.15000 0.8540000 55.64000 0.9710000 1.515000       1.293000  
1 1 1 18 14 7  o 41.67000 0.8191000 38.05000 1.178000  45.29000 1.138000  -7.235000      1.638000  
1 1 1 18 14 8  o 19.50000 0.9475000 17.83000 1.571000  21.16000 1.060000  -3.322000      1.895000  
1 1 1 18 14 9  o 26.43000 0.6369000 26.38000 0.9104000 26.49000 0.8909000 -0.1080000     1.274000  
1 1 1 18 14 10 o 21.00000 0.8604000 21.24000 1.354000  20.75000 1.062000  0.4846000      1.721000  
1 1 1 18 14 11 o 20.72000 0.7608000 21.76000 1.040000  19.69000 1.111000  2.073000       1.522000  
1 1 1 18 14 12 o 51.00000 0.6180000 50.50000 0.9386000 51.50000 0.8043000 -1.002000      1.236000  
1 1 1 18 14 13 o 20.87000 1.061000  20.13000 1.846000  21.61000 1.045000  -1.481000      2.122000  
1 1 1 18 14 14 o 18.95000 1.244000  17.24000 2.191000  20.66000 1.178000  -3.422000      2.487000  
1 1 1 18 14 15 o 33.56000 0.6132000 33.81000 0.8298000 33.31000 0.9029000 0.4967000      1.226000  
1 1 1 18 14 16 o 32.23000 0.6249000 32.39000 0.8441000 32.07000 0.9218000 0.3217000      1.250000  
1 1 1 18 14 17 o 55.40000 0.7156000 54.82000 0.8462000 55.98000 1.154000  -1.155000      1.431000  
1 1 1 18 14 18 o 27.23000 0.7013000 27.43000 0.7941000 27.04000 1.156000  0.3826000      1.403000  
1 1 1 18 14 19 o 42.28000 0.5642000 42.37000 0.6983000 42.19000 0.8865000 0.1809000      1.128000  
1 1 1 18 14 20 o 15.33000 0.9775000 15.39000 1.201000  15.27000 1.543000  0.1169000      1.955000  
1 1 1 18 14 21 o 25.18000 0.6517000 24.55000 0.8364000 25.81000 0.9996000 -1.266000      1.303000  
1 1 1 18 14 22 o 15.62000 0.9716000 16.83000 1.123000  14.41000 1.586000  2.418000       1.943000  
1 1 1 18 14 23 o 24.40000 0.6792000 25.17000 0.8278000 23.63000 1.077000  1.546000       1.358000  
1 1 1 18 14 24 o 46.26000 0.5735000 45.61000 0.7141000 46.92000 0.8975000 -1.317000      1.147000  
1 1 1 18 14 25 o 23.01000 0.7051000 22.04000 0.9228000 23.98000 1.066000  -1.949000      1.410000  
1 1 1 18 14 26 o 17.22000 0.9155000 18.15000 1.066000  16.29000 1.489000  1.859000       1.831000  
1 1 1 18 14 27 f 12.41000 1.204000  12.28000 1.561000  12.54000 1.833000  -0.2552000     2.407000  
1 1 1 18 14 28 o 46.63000 0.5758000 46.69000 0.7196000 46.56000 0.8990000 0.1302000      1.152000  
1 1 1 18 14 29 o 27.80000 0.6310000 28.17000 0.8007000 27.44000 0.9754000 0.7219000      1.262000  
1 1 1 18 14 30 o 27.01000 0.6683000 27.54000 0.8827000 26.48000 1.004000  1.065000       1.337000  
1 1 1 18 14 31 o 10.29000 1.492000  10.49000 1.998000  10.08000 2.217000  0.4138000      2.984000  
1 1 1 18 14 32 o 31.98000 0.6321000 32.56000 0.8400000 31.41000 0.9447000 1.149000       1.264000  
1 1 1 18 14 33 o 15.62000 1.239000  16.00000 2.080000  15.25000 1.346000  0.7516000      2.477000  
1 1 1 18 14 34 o 33.40000 0.7431000 33.35000 1.242000  33.45000 0.8167000 -0.9605000E-01 1.486000  
1 1 1 18 14 35 o 13.00000 2.479000  12.02000 4.373000  13.99000 2.336000  -1.970000      4.958000  
1 1 1 18 14 36 o 14.57000 2.402000  11.84000 4.370000  17.29000 1.996000  -5.451000      4.804000  
1 1 1 18 14 37 o 20.25000 2.211000  18.91000 4.071000  21.60000 1.724000  -2.688000      4.421000  
1 1 1 18 14 38 o 28.61000 1.544000  27.85000 2.917000  29.37000 1.011000  -1.521000      3.087000  
1 1 1 18 14 39 o 27.39000 1.852000  25.01000 3.528000  29.76000 1.126000  -4.748000      3.704000  
1 1 1 18 14 40 o 18.42000 1.816000  ?        ?         18.42000 1.816000  ?              ?         
1 1 1 18 14 41 o 22.56000 1.648000  ?        ?         22.56000 1.648000  ?              ?         
1 1 1 18 14 42 o 11.49000 2.499000  10.49000 4.237000  12.50000 2.650000  -2.016000      4.998000  
1 1 1 18 14 43 o 22.31000 1.688000  ?        ?         22.31000 1.688000  ?              ?         
1 1 1 18 14 44 o 18.29000 2.028000  ?        ?         18.29000 2.028000  ?              ?         
1 1 1 18 14 45 o 6.696000 2.838000  ?        ?         6.696000 2.838000  ?              ?         
1 1 1 18 14 46 o 8.199000 3.138000  ?        ?         8.199000 3.138000  ?              ?         
1 1 1 18 14 47 o 7.245000 3.055000  ?        ?         7.245000 3.055000  ?              ?         
1 1 1 18 15 0  o 55.19000 0.9722000 55.19000 0.9722000 55.19000 0.9722000 0.000000       0.000000  
1 1 1 18 15 1  o 77.07000 0.7724000 77.01000 1.168000  77.14000 1.011000  -0.1311000     1.545000  
1 1 1 18 15 2  o 18.45000 1.276000  21.08000 1.650000  15.82000 1.948000  5.255000       2.552000  
1 1 1 18 15 3  o 47.75000 0.6680000 47.92000 0.9662000 47.58000 0.9227000 0.3333000      1.336000  
1 1 1 18 15 4  o 55.40000 0.5936000 55.18000 0.8411000 55.63000 0.8379000 -0.4544000     1.187000  
1 1 1 18 15 5  o 34.69000 0.7206000 33.62000 1.041000  35.76000 0.9964000 -2.143000      1.441000  
1 1 1 18 15 6  o 47.91000 0.5701000 47.63000 0.8112000 48.19000 0.8012000 -0.5582000     1.140000  
1 1 1 18 15 7  o 52.59000 0.5818000 52.72000 0.8308000 52.46000 0.8146000 0.2657000      1.164000  
1 1 1 18 15 8  o 57.06000 0.5987000 57.61000 0.8585000 56.51000 0.8347000 1.103000       1.197000  
1 1 1 18 15 9  o 22.78000 0.8789000 22.69000 1.312000  22.87000 1.170000  -0.1781000     1.758000  
1 1 1 18 15 10 o 26.84000 0.7329000 26.38000 1.078000  27.29000 0.9935000 -0.9098000     1.466000  
1 1 1 18 15 11 o 36.40000 0.6164000 36.61000 0.9422000 36.19000 0.7948000 0.4120000      1.233000  
1 1 1 18 15 12 o 55.80000 0.7506000 56.19000 1.253000  55.41000 0.8271000 0.7856000      1.501000  
1 1 1 18 15 13 o 40.93000 0.6661000 40.69000 0.9985000 41.17000 0.8821000 -0.4767000     1.332000  
1 1 1 18 15 14 o 14.83000 1.057000  15.36000 1.256000  14.30000 1.700000  1.058000       2.114000  
1 1 1 18 15 15 o 73.89000 0.7484000 74.41000 0.9910000 73.38000 1.122000  1.036000       1.497000  
1 1 1 18 15 16 o 8.780000 2.828000  8.780000 2.828000  ?        ?         ?              ?         
1 1 1 18 15 17 o 14.88000 1.136000  15.64000 1.167000  14.11000 1.950000  1.532000       2.273000  
1 1 1 18 15 18 f 35.61000 0.5775000 35.78000 0.7241000 35.44000 0.8999000 0.3424000      1.155000  
1 1 1 18 15 19 o 74.60000 0.7197000 74.80000 0.8898000 74.41000 1.131000  0.3918000      1.439000  
1 1 1 18 15 20 o 10.15000 1.590000  7.924000 2.520000  12.38000 1.939000  -4.459000      3.179000  
1 1 1 18 15 21 o 28.68000 0.6233000 29.31000 0.7691000 28.04000 0.9809000 1.270000       1.247000  
1 1 1 18 15 22 o 58.92000 0.6240000 58.82000 0.7728000 59.03000 0.9800000 -0.2136000     1.248000  
1 1 1 18 15 23 o 20.12000 0.7889000 20.23000 0.9850000 20.01000 1.233000  0.2217000      1.578000  
1 1 1 18 15 24 o 17.78000 0.8827000 18.64000 1.055000  16.92000 1.416000  1.722000       1.765000  
1 1 1 18 15 25 o 10.03000 1.494000  9.321000 2.069000  10.74000 2.155000  -1.421000      2.987000  
1 1 1 18 15 26 o 4.435000 1.432000  4.263000 1.941000  4.608000 2.105000  -0.3448000     2.863000  
1 1 1 18 15 27 o 9.293000 1.590000  9.271000 2.130000  9.315000 2.363000  -0.4402000E-01 3.181000  
1 1 1 18 15 28 o 8.729000 1.645000  9.036000 2.212000  8.421000 2.434000  0.6153000      3.289000  
1 1 1 18 15 29 o 23.78000 0.6999000 23.78000 0.8969000 23.79000 1.075000  -0.8389000E-02 1.400000  
1 1 1 18 15 30 o 29.33000 0.6469000 28.32000 0.8830000 30.34000 0.9457000 -2.021000      1.294000  
1 1 1 18 15 31 o 34.61000 0.6196000 34.78000 0.8407000 34.44000 0.9104000 0.3390000      1.239000  
1 1 1 18 15 32 o 12.18000 1.673000  10.91000 2.859000  13.45000 1.740000  -2.542000      3.346000  
1 1 1 18 15 33 o 18.83000 1.058000  18.79000 1.796000  18.86000 1.118000  -0.6902000E-01 2.115000  
1 1 1 18 15 34 o 18.87000 2.235000  15.96000 4.328000  21.78000 1.113000  -5.824000      4.469000  
1 1 1 18 15 35 o 12.83000 2.274000  10.83000 4.278000  14.84000 1.542000  -4.004000      4.548000  
1 1 1 18 15 36 o 11.04000 2.427000  9.325000 4.034000  12.75000 2.699000  -3.424000      4.854000  
1 1 1 18 15 37 o 19.92000 2.037000  21.23000 3.545000  18.62000 2.007000  2.607000       4.074000  
1 1 1 18 15 38 o 11.91000 2.380000  11.38000 4.368000  12.44000 1.892000  -1.058000      4.760000  
1 1 1 18 15 39 o 11.58000 2.542000  10.88000 4.320000  12.27000 2.680000  -1.393000      5.084000  
1 1 1 18 15 40 o 24.95000 1.574000  ?        ?         24.95000 1.574000  ?              ?         
1 1 1 18 15 41 o 12.53000 2.960000  ?        ?         12.53000 2.960000  ?              ?         
1 1 1 18 15 42 o 19.84000 2.018000  ?        ?         19.84000 2.018000  ?              ?         
1 1 1 18 15 43 o 9.464000 3.145000  ?        ?         9.464000 3.145000  ?              ?         
1 1 1 18 15 44 o 24.04000 1.753000  ?        ?         24.04000 1.753000  ?              ?         
1 1 1 18 15 45 o 4.941000 2.394000  ?        ?         4.941000 2.394000  ?              ?         
1 1 1 18 16 0  o 40.00000 0.9377000 40.00000 0.9377000 40.00000 0.9377000 0.000000       0.000000  
1 1 1 18 16 1  o 45.50000 0.5742000 46.11000 0.8107000 44.89000 0.8133000 1.215000       1.148000  
1 1 1 18 16 2  o 29.91000 0.7459000 29.52000 1.112000  30.30000 0.9945000 -0.7840000     1.492000  
1 1 1 18 16 3  o 17.04000 1.012000  17.46000 1.313000  16.61000 1.540000  0.8507000      2.024000  
1 1 1 18 16 4  o 33.69000 0.5875000 33.42000 0.8359000 33.97000 0.8259000 -0.5456000     1.175000  
1 1 1 18 16 5  o 18.66000 0.9414000 17.78000 1.466000  19.55000 1.181000  -1.774000      1.883000  
1 1 1 18 16 6  o 60.63000 0.6167000 60.09000 0.8720000 61.18000 0.8722000 -1.086000      1.233000  
1 1 1 18 16 7  o 16.86000 1.359000  18.22000 1.894000  15.49000 1.950000  2.727000       2.719000  
1 1 1 18 16 8  o 33.12000 0.5842000 33.06000 0.8364000 33.17000 0.8159000 -0.1134000     1.168000  
1 1 1 18 16 9  o 30.96000 0.6409000 30.98000 0.9754000 30.94000 0.8315000 0.3700000E-01  1.282000  
1 1 1 18 16 10 f 20.79000 1.059000  20.92000 1.815000  20.65000 1.090000  0.2756000      2.117000  
1 1 1 18 16 11 o 41.35000 0.7240000 40.60000 1.221000  42.09000 0.7790000 -1.491000      1.448000  
1 1 1 18 16 12 o 37.58000 0.6729000 37.68000 1.012000  37.48000 0.8876000 0.1945000      1.346000  
1 1 1 18 16 13 o 27.05000 0.6836000 27.10000 0.9449000 27.01000 0.9880000 0.9157000E-01  1.367000  
1 1 1 18 16 14 o 29.93000 0.7096000 30.41000 0.8848000 29.44000 1.110000  0.9727000      1.419000  
1 1 1 18 16 15 o 14.45000 1.223000  12.76000 1.803000  16.14000 1.652000  -3.377000      2.445000  
1 1 1 18 16 16 o 9.007000 1.793000  7.918000 2.505000  10.10000 2.566000  -2.178000      3.586000  
1 1 1 18 16 17 o 40.15000 0.5729000 40.49000 0.7176000 39.81000 0.8933000 0.6764000      1.146000  
1 1 1 18 16 18 o 52.56000 0.5983000 52.38000 0.7428000 52.75000 0.9381000 -0.3677000     1.197000  
1 1 1 18 16 19 o 43.64000 0.5762000 43.68000 0.7183000 43.59000 0.9012000 0.8268000E-01  1.152000  
1 1 1 18 16 20 o 73.26000 0.7114000 73.65000 0.8815000 72.87000 1.117000  0.7816000      1.423000  
1 1 1 18 16 21 o 33.65000 0.6181000 34.57000 0.7958000 32.74000 0.9461000 1.825000       1.236000  
1 1 1 18 16 22 o 17.28000 0.9177000 18.72000 1.064000  15.84000 1.496000  2.879000       1.835000  
1 1 1 18 16 23 o 23.41000 0.7038000 23.42000 0.8953000 23.40000 1.086000  0.2221000E-01  1.408000  
1 1 1 18 16 24 o 9.224000 1.569000  7.954000 2.258000  10.49000 2.179000  -2.540000      3.138000  
1 1 1 18 16 25 o 27.85000 0.6394000 26.85000 0.8249000 28.84000 0.9770000 -1.993000      1.279000  
1 1 1 18 16 26 o 10.62000 1.415000  11.03000 1.764000  10.21000 2.214000  0.8235000      2.831000  
1 1 1 18 16 27 o 15.41000 1.016000  15.62000 1.353000  15.20000 1.518000  0.4150000      2.033000  
1 1 1 18 16 28 o 21.89000 0.7667000 22.90000 0.9916000 20.88000 1.170000  2.024000       1.533000  
1 1 1 18 16 29 o 22.11000 0.7696000 23.00000 1.005000  21.22000 1.165000  1.781000       1.539000  
1 1 1 18 16 30 o 20.00000 0.8441000 19.21000 1.178000  20.79000 1.210000  -1.588000      1.688000  
1 1 1 18 16 31 f 28.45000 0.8230000 27.84000 1.328000  29.06000 0.9724000 -1.216000      1.646000  
1 1 1 18 16 32 o 13.38000 1.628000  10.21000 2.938000  16.55000 1.405000  -6.339000      3.257000  
1 1 1 18 16 33 o 5.675000 1.927000  6.646000 3.215000  4.704000 2.126000  1.942000       3.854000  
1 1 1 18 16 34 o 22.81000 1.955000  20.01000 3.776000  25.61000 1.014000  -5.600000      3.910000  
1 1 1 18 16 35 o 7.111000 2.196000  7.740000 3.632000  6.483000 2.468000  1.257000       4.391000  
1 1 1 18 16 36 o 13.80000 2.563000  11.97000 4.469000  15.63000 2.510000  -3.663000      5.126000  
1 1 1 18 16 37 f 8.427000 3.819000  8.427000 3.819000  ?        ?         ?              ?         
1 1 1 18 16 38 o 18.17000 4.086000  18.17000 4.086000  ?        ?         ?              ?         
1 1 1 18 16 39 o 13.32000 2.601000  ?        ?         13.32000 2.601000  ?              ?         
1 1 1 18 16 40 o 16.18000 2.312000  ?        ?         16.18000 2.312000  ?              ?         
1 1 1 18 16 41 o 10.26000 3.156000  ?        ?         10.26000 3.156000  ?              ?         
1 1 1 18 16 42 o 16.99000 2.313000  ?        ?         16.99000 2.313000  ?              ?         
1 1 1 18 16 43 o 11.85000 3.024000  ?        ?         11.85000 3.024000  ?              ?         
1 1 1 18 17 0  o 28.94000 0.9078000 28.94000 0.9078000 28.94000 0.9078000 0.000000       0.000000  
1 1 1 18 17 1  o 44.08000 0.5711000 44.96000 0.8100000 43.20000 0.8051000 1.762000       1.142000  
1 1 1 18 17 2  o 29.62000 0.6745000 31.15000 0.9901000 28.09000 0.9162000 3.060000       1.349000  
1 1 1 18 17 3  o 39.79000 0.6968000 38.36000 1.130000  41.21000 0.8161000 -2.846000      1.394000  
1 1 1 18 17 4  o 72.12000 0.6854000 72.09000 0.9716000 72.16000 0.9670000 -0.7196000E-01 1.371000  
1 1 1 18 17 5  o 30.66000 0.8971000 30.94000 1.335000  30.38000 1.199000  0.5631000      1.794000  
1 1 1 18 17 6  o 26.22000 0.6714000 25.34000 0.9678000 27.09000 0.9307000 -1.743000      1.343000  
1 1 1 18 17 7  o 21.57000 0.8083000 22.76000 1.177000  20.37000 1.108000  2.389000       1.617000  
1 1 1 18 17 8  o 31.23000 0.6488000 31.61000 0.9827000 30.85000 0.8474000 0.7587000      1.298000  
1 1 1 18 17 9  o 36.43000 0.7413000 36.52000 1.248000  36.34000 0.7997000 0.1785000      1.483000  
1 1 1 18 17 10 f 13.08000 1.507000  12.73000 2.426000  13.43000 1.788000  -0.7002000     3.014000  
1 1 1 18 17 11 o 21.12000 0.8324000 19.85000 1.210000  22.38000 1.143000  -2.535000      1.665000  
1 1 1 18 17 12 o 37.53000 0.6095000 37.69000 0.8377000 37.36000 0.8856000 0.3310000      1.219000  
1 1 1 18 17 13 o 14.77000 1.200000  14.32000 1.587000  15.22000 1.800000  -0.8992000     2.399000  
1 1 1 18 17 14 o 19.33000 0.9116000 19.53000 1.045000  19.13000 1.494000  0.4003000      1.823000  
1 1 1 18 17 15 o 39.49000 0.6324000 39.43000 0.7174000 39.54000 1.042000  -0.1021000     1.265000  
1 1 1 18 17 16 f 16.68000 0.9278000 17.10000 1.150000  16.26000 1.456000  0.8429000      1.856000  
1 1 1 18 17 17 o 14.12000 1.074000  14.33000 1.327000  13.90000 1.689000  0.4274000      2.148000  
1 1 1 18 17 18 o 24.86000 0.6874000 25.20000 0.8597000 24.51000 1.073000  0.6882000      1.375000  
1 1 1 18 17 19 o 21.68000 0.8240000 20.91000 1.182000  22.45000 1.148000  -1.539000      1.648000  
1 1 1 18 17 20 o 15.49000 1.001000  15.06000 1.285000  15.92000 1.535000  -0.8579000     2.002000  
1 1 1 18 17 21 o 19.91000 0.8087000 18.80000 1.060000  21.02000 1.221000  -2.218000      1.617000  
1 1 1 18 17 22 o 29.07000 0.6319000 28.87000 0.8036000 29.27000 0.9755000 -0.3968000     1.264000  
1 1 1 18 17 23 o 32.68000 0.5953000 32.81000 0.7510000 32.54000 0.9240000 0.2663000      1.191000  
1 1 1 18 17 24 o 16.03000 0.9612000 16.30000 1.204000  15.76000 1.499000  0.5385000      1.922000  
1 1 1 18 17 25 o 18.27000 0.8584000 18.85000 1.052000  17.68000 1.357000  1.166000       1.717000  
1 1 1 18 17 26 o 28.63000 0.6238000 28.22000 0.8029000 29.04000 0.9548000 -0.8287000     1.248000  
1 1 1 18 17 27 o 9.118000 1.586000  7.360000 2.332000  10.88000 2.151000  -3.516000      3.172000  
1 1 1 18 17 28 o 7.052000 1.686000  5.420000 2.264000  8.684000 2.499000  -3.264000      3.372000  
1 1 1 18 17 29 o 23.99000 0.7631000 23.34000 1.108000  24.65000 1.050000  -1.311000      1.526000  
1 1 1 18 17 30 o 7.048000 1.861000  6.579000 2.755000  7.516000 2.502000  -0.9371000     3.722000  
1 1 1 18 17 31 o 6.790000 1.874000  7.418000 2.878000  6.162000 2.401000  1.256000       3.748000  
1 1 1 18 17 32 o 11.97000 2.385000  11.35000 4.250000  12.60000 2.166000  -1.245000      4.770000  
1 1 1 18 17 33 o 8.525000 2.222000  8.066000 3.691000  8.985000 2.476000  -0.9186000     4.445000  
1 1 1 18 17 34 o 27.09000 1.582000  26.35000 2.986000  27.82000 1.048000  -1.467000      3.164000  
1 1 1 18 17 35 o 25.66000 2.084000  20.69000 3.928000  30.63000 1.391000  -9.936000      4.167000  
1 1 1 18 17 36 o 29.08000 1.607000  26.68000 2.917000  31.49000 1.349000  -4.811000      3.214000  
1 1 1 18 17 40 o 8.819000 3.183000  ?        ?         8.819000 3.183000  ?              ?         
1 1 1 18 17 41 o 6.625000 2.852000  ?        ?         6.625000 2.852000  ?              ?         
1 1 1 18 17 42 o 20.16000 1.922000  ?        ?         20.16000 1.922000  ?              ?         
1 1 1 18 18 0  o 20.34000 1.196000  20.34000 1.196000  20.34000 1.196000  0.000000       0.000000  
1 1 1 18 18 1  o 49.41000 0.6448000 50.12000 0.9958000 48.69000 0.8193000 1.423000       1.290000  
1 1 1 18 18 2  o 53.64000 0.5955000 53.68000 0.8483000 53.60000 0.8360000 0.8317000E-01  1.191000  
1 1 1 18 18 3  o 51.01000 0.5905000 51.25000 0.8439000 50.77000 0.8262000 0.4762000      1.181000  
1 1 1 18 18 4  o 42.25000 0.5802000 42.04000 0.8278000 42.45000 0.8132000 -0.4047000     1.160000  
1 1 1 18 18 5  o 36.79000 0.6300000 37.03000 0.9554000 36.55000 0.8215000 0.4867000      1.260000  
1 1 1 18 18 6  o 41.43000 0.6154000 42.16000 0.9354000 40.70000 0.8001000 1.464000       1.231000  
1 1 1 18 18 7  o 20.81000 0.8780000 23.59000 1.183000  18.04000 1.298000  5.545000       1.756000  
1 1 1 18 18 8  o 51.95000 0.7786000 51.59000 1.231000  52.32000 0.9530000 -0.7268000     1.557000  
1 1 1 18 18 9  o 12.62000 2.414000  12.62000 2.414000  ?        ?         ?              ?         
1 1 1 18 18 10 o 11.86000 1.414000  11.64000 1.977000  12.09000 2.023000  -0.4492000     2.828000  
1 1 1 18 18 11 o 29.62000 0.6647000 28.43000 0.9215000 30.81000 0.9583000 -2.372000      1.329000  
1 1 1 18 18 12 o 27.64000 0.7456000 28.04000 0.9272000 27.25000 1.168000  0.7804000      1.491000  
1 1 1 18 18 13 o 26.50000 0.7196000 26.69000 0.8165000 26.30000 1.185000  0.3952000      1.439000  
1 1 1 18 18 14 o 21.33000 0.7541000 21.20000 0.9424000 21.46000 1.178000  -0.2532000     1.508000  
1 1 1 18 18 15 o 15.41000 0.9798000 15.14000 1.243000  15.68000 1.515000  -0.5376000     1.960000  
1 1 1 18 18 16 o 18.59000 0.8655000 19.67000 1.027000  17.51000 1.393000  2.157000       1.731000  
1 1 1 18 18 17 o 48.93000 0.5864000 49.23000 0.7330000 48.64000 0.9154000 0.5875000      1.173000  
1 1 1 18 18 18 o 9.157000 1.651000  8.931000 2.156000  9.382000 2.501000  -0.4509000     3.302000  
1 1 1 18 18 19 o 20.13000 0.8041000 20.14000 1.008000  20.11000 1.253000  0.3228000E-01  1.608000  
1 1 1 18 18 20 o 15.05000 1.072000  16.64000 1.190000  13.47000 1.784000  3.171000       2.145000  
1 1 1 18 18 21 o 28.50000 0.6409000 27.81000 0.8283000 29.19000 0.9781000 -1.380000      1.282000  
1 1 1 18 18 22 o 38.89000 0.6222000 38.50000 0.8628000 39.28000 0.8968000 -0.7818000     1.244000  
1 1 1 18 18 23 o 21.29000 0.7646000 20.34000 1.012000  22.23000 1.146000  -1.888000      1.529000  
1 1 1 18 18 24 o 38.60000 0.5833000 38.65000 0.7459000 38.55000 0.8971000 0.9162000E-01  1.167000  
1 1 1 18 18 25 o 20.40000 0.8250000 20.03000 1.148000  20.78000 1.185000  -0.7495000     1.650000  
1 1 1 18 18 26 o 27.66000 0.6778000 27.84000 0.9079000 27.48000 1.007000  0.3549000      1.356000  
1 1 1 18 18 27 o 26.19000 0.7058000 26.75000 0.9463000 25.63000 1.047000  1.122000       1.412000  
1 1 1 18 18 28 o 11.01000 1.773000  9.326000 3.013000  12.70000 1.868000  -3.376000      3.545000  
1 1 1 18 18 29 o 13.05000 1.562000  12.86000 2.573000  13.24000 1.771000  -0.3781000     3.124000  
1 1 1 18 18 30 o 11.89000 2.359000  11.93000 4.258000  11.85000 2.031000  0.7878000E-01  4.718000  
1 1 1 18 18 31 o 12.13000 2.222000  9.511000 4.004000  14.76000 1.930000  -5.244000      4.444000  
1 1 1 18 18 32 o 16.10000 2.327000  13.04000 4.397000  19.17000 1.524000  -6.130000      4.654000  
1 1 1 18 18 33 o 11.87000 2.753000  14.74000 4.653000  9.004000 2.942000  5.736000       5.505000  
1 1 1 18 18 34 o 38.85000 1.490000  34.55000 2.632000  43.14000 1.398000  -8.596000      2.981000  
1 1 1 18 18 35 o 5.657000 2.538000  ?        ?         5.657000 2.538000  ?              ?         
1 1 1 18 18 36 o 9.923000 3.104000  ?        ?         9.923000 3.104000  ?              ?         
1 1 1 18 18 37 o 15.99000 2.357000  ?        ?         15.99000 2.357000  ?              ?         
1 1 1 18 19 0  o 17.48000 1.339000  17.48000 1.339000  17.48000 1.339000  0.000000       0.000000  
1 1 1 18 19 1  o 37.28000 0.5858000 37.79000 0.8306000 36.77000 0.8263000 1.014000       1.172000  
1 1 1 18 19 2  o 30.55000 0.6610000 29.51000 0.9096000 31.59000 0.9593000 -2.079000      1.322000  
1 1 1 18 19 3  o 18.38000 0.8966000 18.42000 1.266000  18.35000 1.270000  0.6684000E-01  1.793000  
1 1 1 18 19 4  o 32.03000 0.7361000 31.00000 1.194000  33.06000 0.8608000 -2.058000      1.472000  
1 1 1 18 19 5  o 41.93000 0.6199000 42.65000 0.9446000 41.22000 0.8031000 1.432000       1.240000  
1 1 1 18 19 6  o 41.58000 0.7458000 40.92000 1.256000  42.25000 0.8053000 -1.336000      1.492000  
1 1 1 18 19 7  f 40.99000 0.6981000 40.52000 1.060000  41.47000 0.9091000 -0.9539000     1.396000  
1 1 1 18 19 8  o 20.05000 1.185000  19.68000 2.005000  20.41000 1.263000  -0.7279000     2.370000  
1 1 1 18 19 9  o 12.76000 1.409000  14.23000 1.758000  11.30000 2.203000  2.927000       2.819000  
1 1 1 18 19 10 o 37.25000 0.6184000 37.71000 0.8257000 36.79000 0.9209000 0.9172000      1.237000  
1 1 1 18 19 11 o 34.39000 0.6925000 33.12000 0.8589000 35.66000 1.086000  -2.542000      1.385000  
1 1 1 18 19 12 o 32.49000 0.6665000 32.48000 0.7483000 32.49000 1.103000  -0.7389000E-02 1.333000  
1 1 1 18 19 13 o 34.47000 0.5917000 34.36000 0.7299000 34.58000 0.9314000 -0.2264000     1.183000  
1 1 1 18 19 14 o 51.10000 0.6146000 51.88000 0.8033000 50.33000 0.9304000 1.556000       1.229000  
1 1 1 18 19 15 o 13.80000 1.159000  13.96000 1.419000  13.65000 1.833000  0.3023000      2.318000  
1 1 1 18 19 16 o 13.23000 1.188000  12.94000 1.518000  13.52000 1.827000  -0.5834000     2.375000  
1 1 1 18 19 17 o 21.62000 0.7691000 21.94000 0.9388000 21.30000 1.218000  0.6429000      1.538000  
1 1 1 18 19 18 o 16.89000 0.9224000 15.90000 1.200000  17.87000 1.401000  -1.965000      1.845000  
1 1 1 18 19 19 o 24.96000 0.6778000 24.57000 0.8598000 25.36000 1.048000  -0.7843000     1.356000  
1 1 1 18 19 20 o 25.26000 0.6854000 24.82000 0.8674000 25.70000 1.062000  -0.8777000     1.371000  
1 1 1 18 19 21 f 31.56000 0.6138000 31.19000 0.7805000 31.93000 0.9474000 -0.7378000     1.228000  
1 1 1 18 19 22 f 37.65000 0.5853000 37.44000 0.7506000 37.85000 0.8984000 -0.4064000     1.171000  
1 1 1 18 19 23 o 15.43000 1.011000  14.16000 1.433000  16.69000 1.427000  -2.527000      2.023000  
1 1 1 18 19 24 o 30.31000 0.6249000 29.80000 0.8205000 30.81000 0.9428000 -1.006000      1.250000  
1 1 1 18 19 25 o 17.16000 1.123000  15.77000 1.835000  18.55000 1.296000  -2.781000      2.246000  
1 1 1 18 19 26 o 13.27000 1.275000  15.12000 1.479000  11.42000 2.077000  3.705000       2.550000  
1 1 1 18 19 27 o 5.294000 1.673000  4.970000 2.363000  5.618000 2.369000  -0.6476000     3.346000  
1 1 1 18 19 28 o 25.36000 0.9186000 23.94000 1.515000  26.79000 1.039000  -2.850000      1.837000  
1 1 1 18 19 29 o 23.00000 1.897000  20.61000 3.641000  25.39000 1.065000  -4.780000      3.794000  
1 1 1 18 19 30 o 24.61000 1.869000  21.27000 3.539000  27.94000 1.205000  -6.668000      3.739000  
1 1 1 18 19 31 o 7.945000 2.456000  8.765000 4.000000  7.126000 2.852000  1.639000       4.913000  
1 1 1 18 19 32 o 9.208000 2.467000  8.522000 3.929000  9.894000 2.983000  -1.372000      4.933000  
1 1 1 18 19 33 o 5.894000 2.611000  ?        ?         5.894000 2.611000  ?              ?         
1 1 1 18 19 34 o 16.67000 2.215000  ?        ?         16.67000 2.215000  ?              ?         
1 1 1 18 19 35 o 14.23000 2.609000  ?        ?         14.23000 2.609000  ?              ?         
1 1 1 18 19 36 o 29.92000 1.572000  ?        ?         29.92000 1.572000  ?              ?         
1 1 1 18 19 37 f 35.61000 1.459000  ?        ?         35.61000 1.459000  ?              ?         
1 1 1 18 20 0  o 2.946000 2.047000  2.946000 2.047000  2.946000 2.047000  0.000000       0.000000  
1 1 1 18 20 1  o 13.72000 1.175000  13.68000 1.669000  13.76000 1.654000  -0.8125000E-01 2.349000  
1 1 1 18 20 2  o 33.04000 0.6083000 32.36000 0.8804000 33.71000 0.8397000 -1.345000      1.217000  
1 1 1 18 20 3  o 15.65000 1.122000  17.37000 1.516000  13.93000 1.656000  3.436000       2.245000  
1 1 1 18 20 4  o 35.14000 0.6391000 35.07000 0.9613000 35.21000 0.8425000 -0.1355000     1.278000  
1 1 1 18 20 5  o 22.09000 1.109000  20.92000 1.898000  23.27000 1.148000  -2.352000      2.218000  
1 1 1 18 20 6  o 7.431000 1.642000  4.721000 2.204000  10.14000 2.434000  -5.421000      3.283000  
1 1 1 18 20 7  o 56.15000 0.7167000 56.53000 1.052000  55.77000 0.9737000 0.7630000      1.433000  
1 1 1 18 20 8  o 23.01000 1.114000  19.06000 1.718000  26.96000 1.418000  -7.902000      2.228000  
1 1 1 18 20 9  o 14.78000 1.499000  18.81000 1.288000  10.74000 2.708000  8.075000       2.999000  
1 1 1 18 20 10 o 25.69000 0.7679000 25.65000 0.8689000 25.72000 1.266000  -0.6955000E-01 1.536000  
1 1 1 18 20 11 o 27.73000 0.7742000 27.50000 0.9660000 27.95000 1.210000  -0.4559000     1.548000  
1 1 1 18 20 12 o 23.50000 0.7606000 22.90000 1.006000  24.10000 1.141000  -1.191000      1.521000  
1 1 1 18 20 13 o 33.72000 0.6034000 33.39000 0.7544000 34.04000 0.9418000 -0.6440000     1.207000  
1 1 1 18 20 14 o 26.91000 0.7409000 27.24000 0.8209000 26.57000 1.234000  0.6647000      1.482000  
1 1 1 18 20 15 o 17.50000 1.010000  16.60000 1.206000  18.41000 1.621000  -1.814000      2.021000  
1 1 1 18 20 16 f 41.37000 0.5782000 41.14000 0.7226000 41.59000 0.9027000 -0.4548000     1.156000  
1 1 1 18 20 17 o 30.45000 0.6248000 30.71000 0.7772000 30.20000 0.9785000 0.5028000      1.250000  
1 1 1 18 20 18 o 27.38000 0.6580000 27.25000 0.8376000 27.50000 1.015000  -0.2522000     1.316000  
1 1 1 18 20 19 o 35.12000 0.5968000 34.71000 0.7528000 35.54000 0.9261000 -0.8238000     1.194000  
1 1 1 18 20 20 o 21.36000 0.7801000 21.63000 0.9749000 21.09000 1.218000  0.5383000      1.560000  
1 1 1 18 20 21 o 5.884000 1.679000  5.636000 2.292000  6.131000 2.456000  -0.4946000     3.359000  
1 1 1 18 20 22 o 27.36000 0.6561000 28.42000 0.8219000 26.30000 1.023000  2.118000       1.312000  
1 1 1 18 20 23 o 30.35000 0.6295000 30.21000 0.8213000 30.49000 0.9543000 -0.2732000     1.259000  
1 1 1 18 20 24 o 8.169000 1.690000  6.406000 2.428000  9.932000 2.351000  -3.526000      3.379000  
1 1 1 18 20 25 o 10.30000 1.555000  10.33000 2.171000  10.27000 2.227000  0.6102000E-01  3.110000  
1 1 1 18 20 26 o 13.45000 1.614000  11.60000 2.823000  15.30000 1.567000  -3.703000      3.229000  
1 1 1 18 20 27 o 25.87000 0.9018000 25.36000 1.467000  26.39000 1.049000  -1.022000      1.804000  
1 1 1 18 20 28 o 6.693000 2.211000  8.268000 3.796000  5.117000 2.269000  3.151000       4.422000  
1 1 1 18 20 29 o 27.99000 1.868000  24.07000 3.454000  31.92000 1.426000  -7.847000      3.736000  
1 1 1 18 20 30 o 16.80000 2.518000  14.98000 4.665000  18.62000 1.898000  -3.641000      5.036000  
1 1 1 18 20 31 f 13.74000 2.597000  ?        ?         13.74000 2.597000  ?              ?         
1 1 1 18 20 32 f 13.03000 2.716000  ?        ?         13.03000 2.716000  ?              ?         
1 1 1 18 20 33 o 15.58000 2.389000  ?        ?         15.58000 2.389000  ?              ?         
1 1 1 18 20 34 o 26.62000 1.623000  ?        ?         26.62000 1.623000  ?              ?         
1 1 1 18 20 35 o 23.86000 1.707000  ?        ?         23.86000 1.707000  ?              ?         
1 1 1 18 20 36 o 10.00000 3.102000  ?        ?         10.00000 3.102000  ?              ?         
1 1 1 18 21 0  o 13.14000 1.817000  13.14000 1.817000  13.14000 1.817000  0.000000       0.000000  
1 1 1 18 21 1  o 27.15000 0.7313000 26.90000 1.109000  27.41000 0.9539000 -0.5114000     1.463000  
1 1 1 18 21 2  o 30.90000 0.6804000 31.51000 1.019000  30.30000 0.9020000 1.203000       1.361000  
1 1 1 18 21 3  o 17.22000 1.091000  17.05000 1.591000  17.40000 1.493000  -0.3460000     2.181000  
1 1 1 18 21 4  o 22.36000 0.8323000 22.20000 1.139000  22.51000 1.214000  -0.3060000     1.665000  
1 1 1 18 21 5  o 41.96000 0.6273000 41.90000 0.8434000 42.01000 0.9290000 -0.1093000     1.255000  
1 1 1 18 21 6  o 27.84000 0.9444000 25.65000 1.350000  30.03000 1.322000  -4.387000      1.889000  
1 1 1 18 21 7  o 18.05000 0.9859000 18.42000 1.324000  17.68000 1.461000  0.7365000      1.972000  
1 1 1 18 21 8  o 37.56000 0.6969000 37.75000 0.8515000 37.38000 1.104000  0.3735000      1.394000  
1 1 1 18 21 9  o 10.10000 1.648000  8.567000 2.177000  11.63000 2.474000  -3.062000      3.295000  
1 1 1 18 21 10 o 12.43000 1.261000  12.54000 1.493000  12.32000 2.032000  0.2253000      2.521000  
1 1 1 18 21 11 o 15.04000 1.029000  14.86000 1.252000  15.22000 1.634000  -0.3658000     2.058000  
1 1 1 18 21 12 o 12.61000 1.239000  12.81000 1.462000  12.40000 2.002000  0.4079000      2.479000  
1 1 1 18 21 13 o 6.068000 1.644000  6.525000 2.266000  5.610000 2.383000  0.9153000      3.289000  
1 1 1 18 21 14 o 47.37000 0.6213000 47.31000 0.8367000 47.43000 0.9188000 -0.1178000     1.243000  
1 1 1 18 21 15 o 20.09000 0.9391000 19.93000 1.348000  20.24000 1.307000  -0.3120000     1.878000  
1 1 1 18 21 16 o 36.53000 0.5886000 36.23000 0.7352000 36.84000 0.9194000 -0.6092000     1.177000  
1 1 1 18 21 17 o 10.99000 1.471000  11.41000 1.764000  10.56000 2.355000  0.8501000      2.943000  
1 1 1 18 21 18 o 39.28000 0.6724000 37.55000 0.8153000 41.01000 1.070000  -3.460000      1.345000  
1 1 1 18 21 19 o 13.53000 1.187000  13.71000 1.498000  13.35000 1.842000  0.3583000      2.374000  
1 1 1 18 21 20 o 22.74000 0.7409000 21.73000 0.9805000 23.75000 1.111000  -2.024000      1.482000  
1 1 1 18 21 21 o 5.481000 1.606000  4.148000 1.946000  6.814000 2.555000  -2.666000      3.212000  
1 1 1 18 21 22 o 28.05000 0.6850000 28.16000 0.9191000 27.94000 1.016000  0.2193000      1.370000  
1 1 1 18 21 23 o 14.54000 1.139000  14.18000 1.587000  14.91000 1.635000  -0.7269000     2.278000  
1 1 1 18 21 24 o 36.21000 0.6865000 36.58000 1.010000  35.84000 0.9298000 0.7432000      1.373000  
1 1 1 18 21 25 o 26.27000 0.9143000 24.30000 1.524000  28.23000 1.010000  -3.935000      1.829000  
1 1 1 18 21 26 f 12.24000 1.881000  10.48000 3.102000  14.00000 2.128000  -3.521000      3.762000  
1 1 1 18 21 27 o 18.97000 2.535000  16.30000 4.711000  21.63000 1.874000  -5.329000      5.070000  
1 1 1 18 21 28 o 28.18000 1.571000  ?        ?         28.18000 1.571000  ?              ?         
1 1 1 18 21 29 o 10.58000 3.063000  ?        ?         10.58000 3.063000  ?              ?         
1 1 1 18 21 30 o 21.01000 1.805000  ?        ?         21.01000 1.805000  ?              ?         
1 1 1 18 21 31 o 18.79000 2.065000  ?        ?         18.79000 2.065000  ?              ?         
1 1 1 18 21 32 o 8.751000 3.186000  ?        ?         8.751000 3.186000  ?              ?         
1 1 1 18 21 33 o 16.48000 2.331000  ?        ?         16.48000 2.331000  ?              ?         
1 1 1 18 21 34 o 20.89000 1.870000  ?        ?         20.89000 1.870000  ?              ?         
1 1 1 18 22 0  o 30.96000 1.187000  30.96000 1.187000  30.96000 1.187000  0.000000       0.000000  
1 1 1 18 22 1  o 35.08000 0.7385000 35.36000 0.9694000 34.79000 1.114000  0.5645000      1.477000  
1 1 1 18 22 2  o 20.74000 1.043000  18.72000 1.690000  22.77000 1.222000  -4.054000      2.085000  
1 1 1 18 22 3  o 40.86000 0.6264000 40.21000 0.8357000 41.52000 0.9334000 -1.313000      1.253000  
1 1 1 18 22 4  o 22.34000 0.9564000 21.15000 1.532000  23.53000 1.145000  -2.374000      1.913000  
1 1 1 18 22 5  o 24.88000 0.7605000 24.73000 1.046000  25.03000 1.104000  -0.2998000     1.521000  
1 1 1 18 22 6  o 12.88000 1.462000  13.99000 1.680000  11.77000 2.393000  2.213000       2.923000  
1 1 1 18 22 7  o 6.959000 1.776000  5.476000 2.190000  8.441000 2.796000  -2.966000      3.552000  
1 1 1 18 22 8  o 8.371000 1.776000  7.414000 2.217000  9.328000 2.776000  -1.914000      3.553000  
1 1 1 18 22 9  o 24.87000 0.6852000 24.89000 0.8219000 24.86000 1.097000  0.2612000E-01  1.370000  
1 1 1 18 22 10 o 14.04000 1.098000  13.48000 1.392000  14.61000 1.698000  -1.132000      2.195000  
1 1 1 18 22 11 o 22.57000 0.7325000 22.14000 0.9106000 22.99000 1.148000  -0.8457000     1.465000  
1 1 1 18 22 12 o 29.05000 0.6425000 29.60000 0.7741000 28.50000 1.026000  1.098000       1.285000  
1 1 1 18 22 13 o 22.17000 0.7665000 22.93000 0.9181000 21.42000 1.228000  1.501000       1.533000  
1 1 1 18 22 14 o 27.37000 0.6632000 27.34000 0.8154000 27.39000 1.046000  -0.5207000E-01 1.326000  
1 1 1 18 22 15 f 21.26000 0.7895000 21.13000 0.9705000 21.39000 1.246000  -0.2575000     1.579000  
1 1 1 18 22 16 o 17.32000 0.9374000 17.42000 1.155000  17.21000 1.477000  0.2183000      1.875000  
1 1 1 18 22 17 o 22.34000 0.7535000 22.22000 0.9541000 22.46000 1.166000  -0.2453000     1.507000  
1 1 1 18 22 18 o 23.12000 0.9106000 23.28000 1.408000  22.95000 1.154000  0.3217000      1.821000  
1 1 1 18 22 19 o 10.42000 1.592000  12.05000 1.870000  8.794000 2.577000  3.256000       3.184000  
1 1 1 18 22 20 o 26.35000 0.6927000 26.97000 0.8598000 25.72000 1.086000  1.250000       1.385000  
1 1 1 18 22 21 o 24.56000 0.8046000 24.35000 0.9856000 24.77000 1.272000  -0.4130000     1.609000  
1 1 1 18 22 22 o 21.37000 0.9050000 21.10000 1.151000  21.64000 1.397000  -0.5428000     1.810000  
1 1 1 18 22 23 o 28.56000 0.7337000 28.14000 1.063000  28.97000 1.011000  -0.8293000     1.467000  
1 1 1 18 22 24 o 20.63000 1.179000  21.04000 1.788000  20.22000 1.537000  0.8240000      2.358000  
1 1 1 18 22 25 o 5.680000 1.979000  6.593000 3.256000  4.767000 2.252000  1.826000       3.959000  
1 1 1 18 22 26 o 54.12000 1.630000  ?        ?         54.12000 1.630000  ?              ?         
1 1 1 18 22 27 o 18.49000 2.251000  ?        ?         18.49000 2.251000  ?              ?         
1 1 1 18 22 28 o 15.29000 2.570000  ?        ?         15.29000 2.570000  ?              ?         
1 1 1 18 22 29 o 11.15000 3.184000  ?        ?         11.15000 3.184000  ?              ?         
1 1 1 18 22 30 o 19.60000 2.000000  ?        ?         19.60000 2.000000  ?              ?         
1 1 1 18 22 31 o 12.67000 3.002000  ?        ?         12.67000 3.002000  ?              ?         
1 1 1 18 22 32 o 6.395000 2.807000  ?        ?         6.395000 2.807000  ?              ?         
1 1 1 18 23 0  o 9.972000 2.567000  9.972000 2.567000  9.972000 2.567000  0.000000       0.000000  
1 1 1 18 23 1  f 26.80000 0.9672000 31.18000 1.381000  22.43000 1.355000  8.750000       1.934000  
1 1 1 18 23 2  o 39.28000 0.8387000 39.08000 1.255000  39.48000 1.113000  -0.3932000     1.677000  
1 1 1 18 23 3  o 23.71000 0.9384000 21.52000 1.517000  25.91000 1.104000  -4.388000      1.877000  
1 1 1 18 23 4  o 16.53000 1.047000  16.29000 1.467000  16.76000 1.495000  -0.4729000     2.095000  
1 1 1 18 23 5  o 7.087000 1.818000  7.874000 2.497000  6.300000 2.644000  1.575000       3.637000  
1 1 1 18 23 6  o 21.21000 0.8730000 21.24000 0.9622000 21.18000 1.457000  0.5874000E-01  1.746000  
1 1 1 18 23 7  o 18.90000 0.9404000 18.28000 1.070000  19.51000 1.547000  -1.228000      1.881000  
1 1 1 18 23 8  o 14.06000 1.155000  14.69000 1.306000  13.43000 1.906000  1.252000       2.311000  
1 1 1 18 23 9  o 42.69000 0.5838000 42.11000 0.7199000 43.27000 0.9193000 -1.168000      1.168000  
1 1 1 18 23 10 o 27.59000 0.6584000 27.99000 0.8067000 27.20000 1.041000  0.7897000      1.317000  
1 1 1 18 23 11 o 22.60000 0.7507000 22.68000 0.9115000 22.52000 1.193000  0.1666000      1.501000  
1 1 1 18 23 12 f 7.582000 1.723000  7.710000 2.236000  7.454000 2.623000  0.2558000      3.447000  
1 1 1 18 23 13 o 19.98000 0.8315000 20.63000 0.9841000 19.33000 1.341000  1.298000       1.663000  
1 1 1 18 23 14 o 11.66000 1.363000  11.35000 1.724000  11.98000 2.112000  -0.6245000     2.727000  
1 1 1 18 23 15 o 22.11000 0.7645000 22.27000 0.9429000 21.96000 1.204000  0.3025000      1.529000  
1 1 1 18 23 16 o 21.01000 0.8059000 22.37000 0.9259000 19.64000 1.319000  2.731000       1.612000  
1 1 1 18 23 17 o 12.46000 1.332000  13.63000 1.451000  11.29000 2.233000  2.334000       2.663000  
1 1 1 18 23 18 o 35.55000 0.6293000 35.41000 0.8409000 35.69000 0.9366000 -0.2885000     1.259000  
1 1 1 18 23 19 o 19.78000 0.8704000 19.87000 1.098000  19.68000 1.351000  0.1883000      1.741000  
1 1 1 18 23 20 o 15.50000 1.054000  14.74000 1.416000  16.27000 1.562000  -1.534000      2.109000  
1 1 1 18 23 21 o 32.19000 0.8112000 31.18000 1.105000  33.21000 1.188000  -2.031000      1.622000  
1 1 1 18 23 22 o 11.69000 2.409000  9.798000 4.172000  13.58000 2.409000  -3.786000      4.818000  
1 1 1 18 23 23 o 19.30000 1.422000  21.22000 2.151000  17.38000 1.859000  3.842000       2.844000  
1 1 1 18 23 24 o 50.46000 1.197000  ?        ?         50.46000 1.197000  ?              ?         
1 1 1 18 23 25 o 13.98000 2.935000  ?        ?         13.98000 2.935000  ?              ?         
1 1 1 18 23 26 o 14.22000 2.899000  ?        ?         14.22000 2.899000  ?              ?         
1 1 1 18 23 27 o 23.24000 1.997000  ?        ?         23.24000 1.997000  ?              ?         
1 1 1 18 23 28 o 20.16000 2.148000  ?        ?         20.16000 2.148000  ?              ?         
1 1 1 18 23 29 o 6.502000 2.867000  ?        ?         6.502000 2.867000  ?              ?         
1 1 1 18 23 30 o 26.73000 1.775000  ?        ?         26.73000 1.775000  ?              ?         
1 1 1 18 24 0  o 15.80000 1.682000  15.80000 1.682000  15.80000 1.682000  0.000000       0.000000  
1 1 1 18 24 1  o 30.59000 0.8068000 31.61000 1.356000  29.58000 0.8752000 2.027000       1.614000  
1 1 1 18 24 2  o 16.84000 1.077000  17.03000 1.593000  16.66000 1.449000  0.3716000      2.154000  
1 1 1 18 24 3  o 30.03000 0.6940000 30.43000 1.008000  29.63000 0.9543000 0.8000000      1.388000  
1 1 1 18 24 4  o 20.09000 1.210000  20.96000 1.338000  19.21000 2.015000  1.752000       2.419000  
1 1 1 18 24 5  o 18.72000 0.9931000 19.02000 1.140000  18.41000 1.626000  0.6089000      1.986000  
1 1 1 18 24 6  o 17.62000 0.9246000 17.85000 1.124000  17.38000 1.468000  0.4659000      1.849000  
1 1 1 18 24 7  f 8.422000 1.670000  9.388000 2.082000  7.456000 2.610000  1.932000       3.339000  
1 1 1 18 24 8  o 23.22000 0.7559000 24.01000 0.9003000 22.42000 1.215000  1.590000       1.512000  
1 1 1 18 24 9  o 18.86000 0.8833000 18.99000 1.070000  18.73000 1.406000  0.2523000      1.767000  
1 1 1 18 24 10 o 6.579000 1.643000  7.625000 2.257000  5.534000 2.389000  2.091000       3.287000  
1 1 1 18 24 11 o 15.09000 1.063000  14.32000 1.371000  15.86000 1.625000  -1.532000      2.126000  
1 1 1 18 24 12 o 39.36000 0.5907000 38.68000 0.7404000 40.04000 0.9207000 -1.364000      1.181000  
1 1 1 18 24 13 o 17.24000 0.9375000 17.42000 1.161000  17.05000 1.472000  0.3710000      1.875000  
1 1 1 18 24 14 o 14.68000 1.166000  16.34000 1.236000  13.01000 1.977000  3.336000       2.332000  
1 1 1 18 24 15 o 15.77000 1.039000  16.21000 1.240000  15.33000 1.668000  0.8751000      2.078000  
1 1 1 18 24 16 o 19.82000 0.8517000 19.16000 1.090000  20.49000 1.309000  -1.337000      1.703000  
1 1 1 18 24 17 f 25.61000 0.6916000 24.84000 0.8762000 26.39000 1.070000  -1.548000      1.383000  
1 1 1 18 24 18 f 20.37000 0.8516000 20.53000 1.106000  20.21000 1.295000  0.3253000      1.703000  
1 1 1 18 24 19 o 25.72000 0.8308000 26.22000 0.8955000 25.22000 1.399000  0.9967000      1.662000  
1 1 1 18 24 20 f 20.21000 1.031000  19.86000 1.285000  20.56000 1.613000  -0.6955000     2.062000  
1 1 1 18 24 21 o 13.83000 1.986000  12.55000 3.315000  15.11000 2.188000  -2.560000      3.972000  
1 1 1 18 24 22 o 31.60000 1.267000  ?        ?         31.60000 1.267000  ?              ?         
1 1 1 18 24 23 o 15.97000 2.619000  ?        ?         15.97000 2.619000  ?              ?         
1 1 1 18 24 24 o 7.691000 3.226000  ?        ?         7.691000 3.226000  ?              ?         
1 1 1 18 24 25 o 14.52000 3.067000  ?        ?         14.52000 3.067000  ?              ?         
1 1 1 18 24 26 o 14.70000 3.033000  ?        ?         14.70000 3.033000  ?              ?         
1 1 1 18 24 27 o 35.69000 1.629000  ?        ?         35.69000 1.629000  ?              ?         
1 1 1 18 25 0  f 19.67000 1.952000  19.67000 1.952000  19.67000 1.952000  0.000000       0.000000  
1 1 1 18 25 1  o 12.51000 1.817000  14.17000 1.864000  10.85000 3.121000  3.319000       3.635000  
1 1 1 18 25 2  o 22.38000 0.7881000 22.69000 1.030000  22.07000 1.193000  0.6208000      1.576000  
1 1 1 18 25 3  f 14.40000 1.241000  14.27000 1.490000  14.54000 1.985000  -0.2761000     2.482000  
1 1 1 18 25 4  o 27.93000 0.7320000 27.43000 0.9039000 28.42000 1.152000  -0.9925000     1.464000  
1 1 1 18 25 5  o 9.062000 1.696000  9.469000 2.229000  8.656000 2.559000  0.8126000      3.393000  
1 1 1 18 25 6  o 24.13000 0.7220000 23.99000 0.9728000 24.26000 1.067000  -0.2702000     1.444000  
1 1 1 18 25 7  o 22.38000 0.7939000 22.04000 1.045000  22.72000 1.195000  -0.6853000     1.588000  
1 1 1 18 25 8  o 6.733000 1.773000  6.425000 2.378000  7.040000 2.629000  -0.6153000     3.545000  
1 1 1 18 25 9  o 5.682000 1.665000  5.252000 2.186000  6.112000 2.511000  -0.8595000     3.329000  
1 1 1 18 25 10 o 21.24000 0.7915000 21.27000 0.9904000 21.21000 1.235000  0.6145000E-01  1.583000  
1 1 1 18 25 11 o 14.76000 1.090000  14.95000 1.318000  14.56000 1.736000  0.3873000      2.179000  
1 1 1 18 25 12 o 24.01000 0.7244000 23.99000 0.8946000 24.03000 1.140000  -0.4509000E-01 1.449000  
1 1 1 18 25 13 o 22.38000 0.7762000 22.04000 0.9531000 22.72000 1.225000  -0.6734000     1.552000  
1 1 1 18 25 14 o 14.11000 1.205000  14.60000 1.401000  13.63000 1.962000  0.9688000      2.411000  
1 1 1 18 25 15 o 27.26000 0.6961000 27.00000 0.8628000 27.52000 1.093000  -0.5219000     1.392000  
1 1 1 18 25 16 o 29.77000 0.7800000 30.42000 0.8232000 29.12000 1.325000  1.296000       1.560000  
1 1 1 18 25 17 o 15.13000 1.290000  14.53000 1.420000  15.72000 2.153000  -1.192000      2.579000  
1 1 1 18 25 18 o 19.59000 1.057000  18.88000 1.261000  20.30000 1.696000  -1.412000      2.114000  
1 1 1 18 25 19 o 5.826000 1.770000  6.477000 2.570000  5.174000 2.433000  1.303000       3.540000  
1 1 1 18 25 20 o 38.18000 0.9520000 39.25000 1.470000  37.12000 1.210000  2.130000       1.904000  
1 1 1 18 25 21 o 13.95000 2.497000  ?        ?         13.95000 2.497000  ?              ?         
1 1 1 18 25 22 o 10.61000 3.503000  ?        ?         10.61000 3.503000  ?              ?         
1 1 1 18 25 23 o 11.37000 3.432000  ?        ?         11.37000 3.432000  ?              ?         
1 1 1 18 25 24 o 18.32000 2.445000  ?        ?         18.32000 2.445000  ?              ?         
1 1 1 18 25 25 o 16.15000 2.609000  ?        ?         16.15000 2.609000  ?              ?         
1 1 1 18 26 0  o 13.75000 1.981000  13.75000 1.981000  13.75000 1.981000  0.000000       0.000000  
1 1 1 18 26 1  o 15.96000 1.754000  16.24000 1.328000  15.68000 3.247000  0.5615000      3.508000  
1 1 1 18 26 2  o 19.48000 1.545000  20.43000 1.085000  18.53000 2.893000  1.908000       3.090000  
1 1 1 18 26 3  f 6.148000 1.752000  6.745000 2.425000  5.551000 2.529000  1.194000       3.504000  
1 1 1 18 26 4  f 21.34000 0.7580000 21.84000 1.034000  20.84000 1.108000  0.9996000      1.516000  
1 1 1 18 26 5  o 22.99000 0.7663000 23.42000 1.003000  22.56000 1.159000  0.8610000      1.533000  
1 1 1 18 26 6  o 19.29000 0.8740000 18.88000 1.182000  19.69000 1.287000  -0.8010000     1.748000  
1 1 1 18 26 7  o 19.81000 0.8520000 20.32000 1.113000  19.30000 1.290000  1.021000       1.704000  
1 1 1 18 26 8  o 25.39000 0.6686000 25.84000 0.9431000 24.93000 0.9481000 0.9080000      1.337000  
1 1 1 18 26 9  o 10.88000 1.418000  12.26000 1.790000  9.498000 2.200000  2.766000       2.836000  
1 1 1 18 26 10 o 33.23000 0.6457000 34.01000 0.8285000 32.45000 0.9906000 1.560000       1.291000  
1 1 1 18 26 11 o 6.897000 1.760000  4.953000 2.276000  8.841000 2.687000  -3.888000      3.521000  
1 1 1 18 26 12 o 14.22000 1.264000  15.32000 1.367000  13.12000 2.125000  2.203000       2.527000  
1 1 1 18 26 13 o 17.36000 1.201000  18.08000 1.187000  16.65000 2.088000  1.434000       2.402000  
1 1 1 18 26 14 o 23.12000 0.9235000 23.26000 0.9879000 22.97000 1.561000  0.2945000      1.847000  
1 1 1 18 26 15 o 24.55000 0.8962000 24.13000 0.9880000 24.96000 1.495000  -0.8320000     1.792000  
1 1 1 18 26 16 o 10.88000 1.830000  9.601000 2.251000  12.16000 2.886000  -2.554000      3.660000  
1 1 1 18 26 17 o 32.02000 0.8092000 32.07000 0.9395000 31.97000 1.318000  0.1024000      1.618000  
1 1 1 18 26 18 o 34.84000 0.9934000 34.83000 1.530000  34.85000 1.268000  -0.1931000E-01 1.987000  
1 1 1 18 26 19 o 16.87000 1.654000  16.52000 2.532000  17.21000 2.129000  -0.6971000     3.308000  
1 1 1 18 26 20 o 7.139000 2.255000  7.885000 3.554000  6.393000 2.778000  1.492000       4.511000  
1 1 1 18 26 21 o 15.08000 3.239000  ?        ?         15.08000 3.239000  ?              ?         
1 1 1 18 26 22 o 22.18000 2.205000  ?        ?         22.18000 2.205000  ?              ?         
1 1 1 18 27 0  o 24.23000 1.124000  24.23000 1.124000  24.23000 1.124000  0.000000       0.000000  
1 1 1 18 27 1  o 16.46000 1.042000  17.36000 1.300000  15.55000 1.629000  1.819000       2.084000  
1 1 1 18 27 2  o 18.54000 1.197000  17.21000 1.310000  19.87000 2.005000  -2.666000      2.395000  
1 1 1 18 27 3  o 18.69000 1.234000  19.44000 1.200000  17.93000 2.156000  1.510000       2.468000  
1 1 1 18 27 4  o 19.45000 1.092000  18.12000 1.261000  20.79000 1.783000  -2.669000      2.184000  
1 1 1 18 27 5  o 19.63000 0.8264000 19.86000 1.124000  19.41000 1.211000  0.4550000      1.653000  
1 1 1 18 27 6  o 21.28000 0.8168000 20.44000 1.100000  22.13000 1.207000  -1.690000      1.634000  
1 1 1 18 27 7  o 10.34000 1.557000  8.704000 2.354000  11.99000 2.038000  -3.283000      3.114000  
1 1 1 18 27 8  o 7.760000 1.771000  8.227000 2.419000  7.293000 2.586000  0.9342000      3.542000  
1 1 1 18 27 9  o 13.36000 1.229000  13.35000 1.653000  13.37000 1.818000  -0.2056000E-01 2.457000  
1 1 1 18 27 10 o 12.25000 1.483000  14.15000 1.582000  10.35000 2.509000  3.795000       2.966000  
1 1 1 18 27 11 o 26.52000 0.7272000 26.97000 0.9157000 26.07000 1.130000  0.9040000      1.454000  
1 1 1 18 27 12 o 16.08000 1.110000  17.24000 1.295000  14.92000 1.803000  2.321000       2.220000  
1 1 1 18 27 13 o 15.68000 1.127000  15.72000 1.401000  15.64000 1.766000  0.8321000E-01  2.254000  
1 1 1 18 27 14 o 9.292000 1.915000  9.465000 2.238000  9.118000 3.108000  0.3462000      3.830000  
1 1 1 18 27 15 f 12.20000 1.676000  11.50000 1.956000  12.90000 2.721000  -1.401000      3.351000  
1 1 1 18 27 16 o 19.99000 1.122000  20.88000 1.227000  19.10000 1.878000  1.777000       2.243000  
1 1 1 18 27 17 o 32.45000 0.9076000 31.44000 1.280000  33.47000 1.287000  -2.036000      1.815000  
1 1 1 18 27 18 o 28.25000 1.435000  ?        ?         28.25000 1.435000  ?              ?         
1 1 1 18 27 19 o 15.96000 3.120000  ?        ?         15.96000 3.120000  ?              ?         
1 1 1 18 28 0  o 6.537000 3.125000  6.537000 3.125000  6.537000 3.125000  0.000000       0.000000  
1 1 1 18 28 1  o 24.41000 0.8404000 24.57000 1.359000  24.25000 0.9886000 0.3216000      1.681000  
1 1 1 18 28 2  f 10.80000 1.526000  8.316000 2.544000  13.28000 1.688000  -4.963000      3.053000  
1 1 1 18 28 3  o 29.00000 0.8441000 29.30000 0.8995000 28.69000 1.429000  0.6115000      1.688000  
1 1 1 18 28 4  o 9.685000 2.239000  9.002000 2.543000  10.37000 3.684000  -1.367000      4.477000  
1 1 1 18 28 5  o 9.464000 1.791000  11.38000 2.019000  7.544000 2.958000  3.840000       3.582000  
1 1 1 18 28 6  o 6.540000 1.791000  6.049000 2.404000  7.030000 2.655000  -0.9816000     3.581000  
1 1 1 18 28 7  o 14.06000 1.289000  15.09000 1.502000  13.02000 2.095000  2.065000       2.578000  
1 1 1 18 28 8  o 7.210000 1.914000  6.326000 2.406000  8.094000 2.977000  -1.768000      3.828000  
1 1 1 18 28 9  o 9.028000 1.849000  9.826000 2.182000  8.230000 2.987000  1.595000       3.699000  
1 1 1 18 28 10 o 10.34000 1.800000  10.10000 2.110000  10.57000 2.917000  -0.4713000     3.600000  
1 1 1 18 28 11 o 14.25000 1.302000  15.62000 1.421000  12.87000 2.181000  2.753000       2.603000  
1 1 1 18 28 12 f 11.91000 1.520000  12.62000 1.743000  11.19000 2.492000  1.440000       3.041000  
1 1 1 18 28 13 o 11.59000 1.542000  9.009000 2.356000  14.18000 1.990000  -5.170000      3.084000  
1 1 1 18 28 14 o 7.228000 1.869000  7.429000 2.572000  7.026000 2.713000  0.4031000      3.738000  
1 1 1 18 28 15 o 21.54000 1.227000  21.92000 2.033000  21.17000 1.373000  0.7468000      2.453000  
1 1 1 18 28 16 o 11.41000 2.426000  ?        ?         11.41000 2.426000  ?              ?         
1 1 1 18 28 17 o 20.70000 1.729000  ?        ?         20.70000 1.729000  ?              ?         
1 1 1 18 29 0  o 20.93000 1.092000  20.93000 1.092000  20.93000 1.092000  0.000000       0.000000  
1 1 1 18 29 1  o 7.795000 1.767000  7.904000 2.552000  7.685000 2.443000  0.2184000      3.533000  
1 1 1 18 29 2  o 21.65000 0.7882000 21.79000 1.151000  21.51000 1.077000  0.2786000      1.576000  
1 1 1 18 29 3  o 10.56000 1.687000  11.26000 2.118000  9.849000 2.626000  1.415000       3.374000  
1 1 1 18 29 4  o 11.75000 1.516000  12.32000 1.808000  11.17000 2.435000  1.146000       3.032000  
1 1 1 18 29 5  o 11.46000 1.773000  12.59000 1.821000  10.33000 3.044000  2.259000       3.547000  
1 1 1 18 29 6  o 18.90000 1.146000  19.70000 1.164000  18.10000 1.975000  1.596000       2.293000  
1 1 1 18 29 7  o 11.51000 1.775000  11.43000 1.957000  11.59000 2.961000  -0.1613000     3.549000  
1 1 1 18 29 8  o 6.073000 1.763000  5.207000 2.244000  6.938000 2.720000  -1.731000      3.527000  
1 1 1 18 29 9  o 11.96000 1.712000  13.71000 1.623000  10.20000 3.014000  3.507000       3.423000  
1 1 1 18 29 10 o 6.686000 1.866000  6.610000 2.439000  6.761000 2.825000  -0.1510000     3.732000  
1 1 1 18 29 11 o 19.85000 1.083000  20.89000 1.114000  18.80000 1.857000  2.096000       2.165000  
1 1 1 18 29 12 o 6.908000 1.971000  6.614000 2.644000  7.202000 2.923000  -0.5879000     3.942000  
1 1 1 18 29 13 o 18.93000 1.070000  18.33000 1.531000  19.53000 1.496000  -1.203000      2.141000  
1 1 1 18 29 14 o 28.07000 1.113000  28.77000 1.690000  27.37000 1.447000  1.403000       2.225000  
1 1 1 18 29 15 o 26.30000 2.046000  ?        ?         26.30000 2.046000  ?              ?         
1 1 1 18 30 0  o 15.09000 1.831000  15.09000 1.831000  15.09000 1.831000  0.000000       0.000000  
1 1 1 18 30 1  o 19.66000 1.014000  19.39000 1.452000  19.93000 1.416000  -0.5345000     2.028000  
1 1 1 18 30 2  o 13.39000 1.406000  12.01000 2.091000  14.78000 1.879000  -2.771000      2.812000  
1 1 1 18 30 3  o 21.88000 0.8922000 22.15000 1.165000  21.62000 1.352000  0.5250000      1.784000  
1 1 1 18 30 4  o 12.07000 1.544000  10.99000 2.230000  13.14000 2.136000  -2.148000      3.088000  
1 1 1 18 30 5  o 18.47000 1.007000  17.95000 1.275000  18.99000 1.558000  -1.032000      2.014000  
1 1 1 18 30 6  o 14.30000 1.573000  15.65000 1.412000  12.96000 2.811000  2.697000       3.146000  
1 1 1 18 30 7  o 12.19000 1.700000  11.01000 2.024000  13.38000 2.733000  -2.364000      3.401000  
1 1 1 18 30 8  o 7.573000 1.901000  8.144000 2.428000  7.002000 2.927000  1.142000       3.803000  
1 1 1 18 30 9  o 11.10000 1.686000  11.49000 2.150000  10.72000 2.597000  0.7705000      3.372000  
1 1 1 18 30 10 o 5.267000 1.703000  4.382000 2.048000  6.152000 2.723000  -1.770000      3.407000  
1 1 1 18 30 11 o 20.58000 1.427000  21.79000 1.338000  19.37000 2.522000  2.420000       2.855000  
1 1 1 18 30 12 o 12.67000 2.000000  13.59000 1.939000  11.76000 3.497000  1.830000       3.999000  
1 1 1 18 30 13 o 7.910000 3.284000  ?        ?         7.910000 3.284000  ?              ?         
1 1 1 18 30 14 o 16.96000 2.797000  ?        ?         16.96000 2.797000  ?              ?         
1 1 1 18 31 0  o 15.80000 1.727000  15.80000 1.727000  15.80000 1.727000  0.000000       0.000000  
1 1 1 18 31 1  o 9.681000 1.843000  9.556000 2.592000  9.806000 2.621000  -0.2500000     3.686000  
1 1 1 18 31 2  o 11.06000 1.694000  11.15000 2.320000  10.97000 2.471000  0.1806000      3.389000  
1 1 1 18 31 3  o 7.641000 1.856000  8.759000 2.638000  6.522000 2.610000  2.236000       3.712000  
1 1 1 18 31 4  o 9.969000 1.908000  9.121000 2.898000  10.82000 2.482000  -1.697000      3.816000  
1 1 1 18 31 5  o 12.60000 1.674000  12.14000 2.567000  13.06000 2.149000  -0.9184000     3.348000  
1 1 1 18 31 6  o 19.41000 1.107000  20.33000 1.577000  18.49000 1.553000  1.844000       2.213000  
1 1 1 18 31 7  o 7.003000 1.848000  5.299000 2.426000  8.707000 2.788000  -3.408000      3.696000  
1 1 1 18 31 8  o 7.615000 2.162000  8.096000 2.894000  7.134000 3.212000  0.9625000      4.324000  
1 1 1 18 31 9  o 8.549000 2.364000  9.333000 3.346000  7.766000 3.340000  1.566000       4.728000  
1 1 1 18 31 10 f 7.233000 2.214000  7.337000 3.118000  7.129000 3.146000  0.2084000      4.429000  
1 1 1 18 31 11 o 6.990000 2.164000  7.195000 3.085000  6.785000 3.034000  0.4104000      4.327000  
1 1 1 18 31 12 o 9.858000 3.495000  ?        ?         9.858000 3.495000  ?              ?         
1 1 1 18 31 13 o 17.50000 2.573000  ?        ?         17.50000 2.573000  ?              ?         
1 1 1 18 32 0  o 7.956000 3.215000  7.956000 3.215000  7.956000 3.215000  0.000000       0.000000  
1 1 1 18 32 1  o 11.07000 1.802000  9.939000 2.852000  12.20000 2.205000  -2.263000      3.605000  
1 1 1 18 32 2  o 6.239000 1.848000  7.268000 2.854000  5.210000 2.350000  2.058000       3.697000  
1 1 1 18 32 3  o 25.48000 1.016000  25.92000 1.341000  25.05000 1.528000  0.8687000      2.033000  
1 1 1 18 32 4  o 11.25000 2.373000  10.55000 2.847000  11.94000 3.797000  -1.389000      4.746000  
1 1 1 18 32 5  o 9.655000 2.315000  8.730000 2.983000  10.58000 3.540000  -1.850000      4.629000  
1 1 1 18 32 6  o 12.48000 2.097000  13.37000 2.432000  11.59000 3.416000  1.784000       4.194000  
1 1 1 18 32 7  o 11.94000 2.032000  14.58000 2.146000  9.306000 3.452000  5.272000       4.064000  
1 1 1 18 32 8  o 17.17000 2.038000  17.35000 2.914000  16.98000 2.851000  0.3614000      4.076000  
1 1 1 18 32 9  o 7.564000 2.272000  9.076000 3.546000  6.053000 2.841000  3.022000       4.543000  
1 1 1 18 32 10 o 7.628000 3.171000  ?        ?         7.628000 3.171000  ?              ?         
1 1 1 18 32 11 o 6.831000 3.023000  ?        ?         6.831000 3.023000  ?              ?         
1 1 1 18 33 1  o 14.34000 3.628000  14.34000 3.628000  ?        ?         ?              ?         
1 1 1 18 33 2  o 9.766000 3.703000  9.766000 3.703000  ?        ?         ?              ?         
1 1 1 18 33 3  o 20.20000 2.672000  20.20000 2.672000  ?        ?         ?              ?         
1 1 1 18 33 4  o 12.66000 2.508000  10.83000 3.820000  14.50000 3.252000  -3.671000      5.017000  
1 1 1 18 33 5  o 9.714000 2.532000  9.694000 3.731000  9.734000 3.425000  -0.3966000E-01 5.065000  
1 1 1 18 33 6  o 10.19000 2.534000  11.35000 3.747000  9.039000 3.413000  2.306000       5.068000  
1 1 1 18 33 7  o 10.76000 2.561000  11.41000 3.708000  10.12000 3.534000  1.292000       5.122000  
1 1 1 18 33 8  o 12.19000 3.443000  ?        ?         12.19000 3.443000  ?              ?         
1 1 1 18 33 9  o 8.319000 3.332000  ?        ?         8.319000 3.332000  ?              ?         
1 1 1 18 33 10 o 6.092000 2.789000  ?        ?         6.092000 2.789000  ?              ?         
1 1 1 19 0  1  o 6.008000 2.938000  6.008000 2.938000  6.008000 2.938000  0.000000       0.000000  
1 1 1 19 0  2  o 10.86000 2.210000  10.86000 2.210000  10.86000 2.210000  0.000000       0.000000  
1 1 1 19 0  3  o 21.81000 1.512000  21.81000 1.512000  21.81000 1.512000  0.000000       0.000000  
1 1 1 19 0  4  o 115.8000 1.409000  115.8000 1.409000  115.8000 1.409000  0.000000       0.000000  
1 1 1 19 0  5  o 16.01000 2.046000  16.01000 2.046000  16.01000 2.046000  0.000000       0.000000  
1 1 1 19 0  6  o 24.55000 0.9549000 24.55000 0.9549000 24.55000 0.9549000 0.000000       0.000000  
1 1 1 19 0  7  o 24.72000 0.9443000 24.72000 0.9443000 24.72000 0.9443000 0.000000       0.000000  
1 1 1 19 0  8  o 6.657000 2.932000  6.657000 2.932000  6.657000 2.932000  0.000000       0.000000  
1 1 1 19 0  9  o 24.94000 0.9285000 24.94000 0.9285000 24.94000 0.9285000 0.000000       0.000000  
1 1 1 19 0  10 o 9.979000 2.395000  9.979000 2.395000  9.979000 2.395000  0.000000       0.000000  
1 1 1 19 0  11 o 4.989000 2.780000  4.989000 2.780000  4.989000 2.780000  0.000000       0.000000  
1 1 1 19 0  12 o 21.53000 1.058000  21.53000 1.058000  21.53000 1.058000  0.000000       0.000000  
1 1 1 19 0  13 o 19.25000 1.175000  19.25000 1.175000  19.25000 1.175000  0.000000       0.000000  
1 1 1 19 0  14 o 70.99000 0.9532000 70.99000 0.9532000 70.99000 0.9532000 0.000000       0.000000  
1 1 1 19 0  15 o 58.08000 0.8593000 58.08000 0.8593000 58.08000 0.8593000 0.000000       0.000000  
1 1 1 19 0  16 o 36.46000 0.8305000 36.46000 0.8305000 36.46000 0.8305000 0.000000       0.000000  
1 1 1 19 0  17 o 40.78000 0.8028000 40.78000 0.8028000 40.78000 0.8028000 0.000000       0.000000  
1 1 1 19 0  18 o 13.68000 1.630000  13.68000 1.630000  13.68000 1.630000  0.000000       0.000000  
1 1 1 19 0  19 o 38.42000 0.8043000 38.42000 0.8043000 38.42000 0.8043000 0.000000       0.000000  
1 1 1 19 0  20 o 19.75000 1.185000  19.75000 1.185000  19.75000 1.185000  0.000000       0.000000  
1 1 1 19 0  21 o 43.04000 0.9915000 43.04000 0.9915000 43.04000 0.9915000 0.000000       0.000000  
1 1 1 19 0  22 o 13.26000 3.129000  13.26000 3.129000  13.26000 3.129000  0.000000       0.000000  
1 1 1 19 0  23 o 38.92000 1.258000  38.92000 1.258000  38.92000 1.258000  0.000000       0.000000  
1 1 1 19 0  24 o 40.46000 0.9263000 40.46000 0.9263000 40.46000 0.9263000 0.000000       0.000000  
1 1 1 19 0  25 o 7.161000 3.001000  7.161000 3.001000  7.161000 3.001000  0.000000       0.000000  
1 1 1 19 0  26 o 30.17000 1.155000  30.17000 1.155000  30.17000 1.155000  0.000000       0.000000  
1 1 1 19 0  27 o 8.266000 3.318000  8.266000 3.318000  8.266000 3.318000  0.000000       0.000000  
1 1 1 19 0  28 o 36.66000 0.9742000 36.66000 0.9742000 36.66000 0.9742000 0.000000       0.000000  
1 1 1 19 0  29 o 45.33000 0.8078000 45.33000 0.8078000 45.33000 0.8078000 0.000000       0.000000  
1 1 1 19 0  30 f 52.64000 0.8296000 52.64000 0.8296000 52.64000 0.8296000 0.000000       0.000000  
1 1 1 19 0  31 o 39.35000 0.8106000 39.35000 0.8106000 39.35000 0.8106000 0.000000       0.000000  
1 1 1 19 0  32 o 15.77000 1.322000  15.77000 1.322000  15.77000 1.322000  0.000000       0.000000  
1 1 1 19 0  33 o 2.911000 1.999000  2.911000 1.999000  2.911000 1.999000  0.000000       0.000000  
1 1 1 19 0  34 o 26.61000 0.9114000 26.61000 0.9114000 26.61000 0.9114000 0.000000       0.000000  
1 1 1 19 0  35 f 3.671000 2.361000  3.671000 2.361000  3.671000 2.361000  0.000000       0.000000  
1 1 1 19 0  36 o 4.066000 2.484000  4.066000 2.484000  4.066000 2.484000  0.000000       0.000000  
1 1 1 19 0  37 o 4.288000 2.767000  4.288000 2.767000  4.288000 2.767000  0.000000       0.000000  
1 1 1 19 0  38 o 12.82000 1.706000  12.82000 1.706000  12.82000 1.706000  0.000000       0.000000  
1 1 1 19 0  39 o 25.92000 0.9715000 25.92000 0.9715000 25.92000 0.9715000 0.000000       0.000000  
1 1 1 19 0  40 o 23.58000 1.065000  23.58000 1.065000  23.58000 1.065000  0.000000       0.000000  
1 1 1 19 0  41 o 14.92000 1.608000  14.92000 1.608000  14.92000 1.608000  0.000000       0.000000  
1 1 1 19 0  42 o 22.88000 1.505000  22.88000 1.505000  22.88000 1.505000  0.000000       0.000000  
1 1 1 19 0  43 o 16.28000 2.402000  16.28000 2.402000  16.28000 2.402000  0.000000       0.000000  
1 1 1 19 0  44 o 16.83000 3.229000  16.83000 3.229000  16.83000 3.229000  0.000000       0.000000  
1 1 1 19 1  0  o 53.69000 0.8208000 53.69000 0.8208000 53.69000 0.8208000 0.000000       0.000000  
1 1 1 19 1  1  o 69.43000 0.6619000 69.70000 0.9391000 69.16000 0.9331000 0.5418000      1.324000  
1 1 1 19 1  2  o 64.62000 0.6353000 64.59000 0.8987000 64.65000 0.8981000 -0.5992000E-01 1.271000  
1 1 1 19 1  3  o 38.29000 0.8086000 38.02000 1.141000  38.56000 1.146000  -0.5398000     1.617000  
1 1 1 19 1  4  o 32.19000 0.5902000 31.95000 0.8352000 32.44000 0.8342000 -0.4899000     1.180000  
1 1 1 19 1  5  o 36.54000 0.5617000 37.07000 0.7948000 36.00000 0.7940000 1.063000       1.123000  
1 1 1 19 1  6  o 42.66000 0.5537000 43.36000 0.7904000 41.97000 0.7757000 1.395000       1.107000  
1 1 1 19 1  7  o 22.98000 0.7710000 23.52000 1.153000  22.45000 1.024000  1.070000       1.542000  
1 1 1 19 1  8  o 37.76000 0.6005000 37.42000 0.9066000 38.09000 0.7877000 -0.6684000     1.201000  
1 1 1 19 1  9  o 72.50000 0.6805000 72.15000 0.9605000 72.84000 0.9642000 -0.6925000     1.361000  
1 1 1 19 1  10 o 24.52000 1.022000  24.41000 1.456000  24.63000 1.435000  -0.2247000     2.044000  
1 1 1 19 1  11 o 57.63000 0.5985000 57.76000 0.8453000 57.51000 0.8475000 0.2458000      1.197000  
1 1 1 19 1  12 o 30.42000 0.7240000 28.85000 1.089000  31.99000 0.9540000 -3.136000      1.448000  
1 1 1 19 1  13 o 7.449000 1.707000  6.797000 2.432000  8.101000 2.396000  -1.304000      3.414000  
1 1 1 19 1  14 o 56.73000 0.5980000 57.18000 0.8492000 56.27000 0.8422000 0.9087000      1.196000  
1 1 1 19 1  15 o 27.04000 0.6589000 26.51000 0.9487000 27.57000 0.9146000 -1.058000      1.318000  
1 1 1 19 1  16 f 32.97000 0.5882000 33.72000 0.8287000 32.22000 0.8350000 1.495000       1.176000  
1 1 1 19 1  17 o 26.64000 0.6574000 26.60000 0.9350000 26.68000 0.9243000 -0.7905000E-01 1.315000  
1 1 1 19 1  18 o 24.74000 0.6929000 25.54000 0.9620000 23.94000 0.9974000 1.601000       1.386000  
1 1 1 19 1  19 o 56.20000 0.6011000 56.35000 0.8535000 56.06000 0.8466000 0.2940000      1.202000  
1 1 1 19 1  20 o 25.41000 0.7903000 25.79000 1.243000  25.04000 0.9760000 0.7452000      1.581000  
1 1 1 19 1  21 o 63.93000 0.7959000 63.68000 1.307000  64.18000 0.9087000 -0.4962000     1.592000  
1 1 1 19 1  22 o 6.543000 2.016000  6.573000 2.878000  6.513000 2.823000  0.5931000E-01  4.032000  
1 1 1 19 1  23 o 20.79000 1.111000  22.05000 1.210000  19.53000 1.863000  2.526000       2.221000  
1 1 1 19 1  24 o 46.11000 0.6272000 45.89000 0.8307000 46.32000 0.9399000 -0.4256000     1.254000  
1 1 1 19 1  25 o 40.63000 0.8246000 41.13000 0.9144000 40.13000 1.373000  1.006000       1.649000  
1 1 1 19 1  26 o 20.97000 0.9456000 20.92000 1.248000  21.02000 1.421000  -0.9769000E-01 1.891000  
1 1 1 19 1  27 o 32.09000 0.8371000 32.33000 1.352000  31.85000 0.9873000 0.4813000      1.674000  
1 1 1 19 1  28 o 43.24000 0.7328000 44.08000 1.115000  42.40000 0.9509000 1.678000       1.466000  
1 1 1 19 1  29 o 38.50000 0.6928000 38.87000 0.8079000 38.13000 1.126000  0.7441000      1.386000  
1 1 1 19 1  30 o 19.24000 0.7804000 19.70000 1.082000  18.77000 1.125000  0.9345000      1.561000  
1 1 1 19 1  31 o 39.32000 0.5627000 39.72000 0.7998000 38.93000 0.7917000 0.7891000      1.125000  
1 1 1 19 1  32 o 46.28000 0.5743000 46.32000 0.8149000 46.24000 0.8096000 0.7506000E-01  1.149000  
1 1 1 19 1  33 o 32.31000 0.5902000 31.87000 0.8419000 32.76000 0.8275000 -0.8881000     1.180000  
1 1 1 19 1  34 o 14.53000 1.002000  14.48000 1.423000  14.57000 1.411000  -0.9537000E-01 2.005000  
1 1 1 19 1  35 o 12.03000 1.459000  11.14000 1.900000  12.93000 2.216000  -1.789000      2.919000  
1 1 1 19 1  36 o 8.847000 1.536000  7.130000 2.354000  10.56000 1.975000  -3.435000      3.073000  
1 1 1 19 1  37 o 19.19000 0.8213000 18.77000 1.201000  19.60000 1.121000  -0.8366000     1.643000  
1 1 1 19 1  38 o 21.12000 0.7775000 20.78000 1.125000  21.46000 1.073000  -0.6880000     1.555000  
1 1 1 19 1  39 o 33.57000 0.9352000 32.73000 1.569000  34.42000 1.018000  -1.686000      1.870000  
1 1 1 19 1  40 o 10.71000 1.520000  8.681000 2.443000  12.75000 1.808000  -4.064000      3.040000  
1 1 1 19 1  41 o 4.027000 1.392000  4.299000 2.106000  3.755000 1.822000  0.5445000      2.785000  
1 1 1 19 1  42 o 5.574000 1.801000  5.255000 2.492000  5.893000 2.602000  -0.6388000     3.603000  
1 1 1 19 1  43 o 9.718000 2.147000  10.37000 3.119000  9.069000 2.951000  1.298000       4.294000  
1 1 1 19 1  44 o 8.139000 2.481000  8.475000 3.676000  7.803000 3.332000  0.6727000      4.962000  
1 1 1 19 1  45 o 20.57000 2.427000  ?        ?         20.57000 2.427000  ?              ?         
1 1 1 19 2  0  f 89.77000 1.128000  89.77000 1.128000  89.77000 1.128000  0.000000       0.000000  
1 1 1 19 2  2  o 55.23000 0.5850000 55.46000 0.8311000 55.00000 0.8234000 0.4574000      1.170000  
1 1 1 19 2  3  o 44.74000 0.7174000 48.03000 1.123000  41.45000 0.8934000 6.580000       1.435000  
1 1 1 19 2  4  o 26.95000 0.7198000 26.10000 1.133000  27.81000 0.8884000 -1.710000      1.440000  
1 1 1 19 2  5  o 18.41000 1.191000  17.59000 1.744000  19.22000 1.622000  -1.629000      2.381000  
1 1 1 19 2  6  o 90.38000 0.8045000 90.54000 1.140000  90.22000 1.136000  0.3160000      1.609000  
1 1 1 19 2  7  o 53.24000 0.8265000 52.63000 1.166000  53.84000 1.171000  -1.214000      1.653000  
1 1 1 19 2  8  o 23.53000 0.8809000 22.93000 1.283000  24.13000 1.207000  -1.208000      1.762000  
1 1 1 19 2  9  o 40.35000 0.5554000 40.09000 0.7906000 40.61000 0.7802000 -0.5202000     1.111000  
1 1 1 19 2  10 o 30.06000 0.6090000 29.46000 0.8661000 30.66000 0.8563000 -1.204000      1.218000  
1 1 1 19 2  11 o 48.04000 0.5674000 47.76000 0.8057000 48.33000 0.7991000 -0.5730000     1.135000  
1 1 1 19 2  12 o 58.38000 0.6025000 57.76000 0.8473000 59.00000 0.8569000 -1.243000      1.205000  
1 1 1 19 2  13 o 23.60000 0.8943000 23.73000 1.264000  23.47000 1.266000  0.2577000      1.789000  
1 1 1 19 2  14 o 15.16000 1.011000  15.09000 1.434000  15.22000 1.426000  -0.1291000     2.022000  
1 1 1 19 2  15 o 15.84000 0.9762000 16.23000 1.349000  15.45000 1.411000  0.7754000      1.952000  
1 1 1 19 2  16 o 51.43000 0.5807000 51.78000 0.8248000 51.08000 0.8176000 0.7018000      1.161000  
1 1 1 19 2  17 o 39.05000 0.5703000 38.88000 0.8139000 39.23000 0.7991000 -0.3453000     1.141000  
1 1 1 19 2  18 o 18.55000 0.8666000 18.09000 1.266000  19.02000 1.183000  -0.9230000     1.733000  
1 1 1 19 2  19 o 80.52000 0.8070000 80.61000 1.229000  80.43000 1.047000  0.1802000      1.614000  
1 1 1 19 2  20 o 25.85000 0.9493000 25.03000 1.575000  26.68000 1.060000  -1.654000      1.899000  
1 1 1 19 2  21 o 15.10000 1.521000  13.78000 2.724000  16.42000 1.353000  -2.643000      3.042000  
1 1 1 19 2  22 o 17.09000 1.138000  17.02000 1.510000  17.17000 1.704000  -0.1446000     2.276000  
1 1 1 19 2  23 o 38.64000 0.6822000 38.92000 0.9171000 38.37000 1.010000  0.5452000      1.364000  
1 1 1 19 2  24 o 6.032000 2.361000  6.032000 2.361000  ?        ?         ?              ?         
1 1 1 19 2  25 o 26.50000 0.8727000 26.47000 0.9491000 26.53000 1.465000  -0.5243000E-01 1.745000  
1 1 1 19 2  26 o 20.00000 1.015000  17.64000 1.259000  22.37000 1.592000  -4.733000      2.030000  
1 1 1 19 2  27 o 24.68000 0.7917000 24.47000 1.130000  24.89000 1.109000  -0.4146000     1.583000  
1 1 1 19 2  28 o 27.71000 0.7045000 27.58000 0.9499000 27.84000 1.041000  -0.2607000     1.409000  
1 1 1 19 2  29 o 48.95000 0.7564000 47.95000 1.174000  49.95000 0.9540000 -2.001000      1.513000  
1 1 1 19 2  30 f 13.66000 1.179000  13.98000 1.481000  13.33000 1.835000  0.6501000      2.358000  
1 1 1 19 2  31 o 7.648000 1.691000  7.021000 2.344000  8.276000 2.438000  -1.255000      3.382000  
1 1 1 19 2  32 o 6.947000 1.659000  7.083000 2.356000  6.811000 2.337000  0.2716000      3.319000  
1 1 1 19 2  33 o 23.93000 0.7902000 23.94000 0.9766000 23.92000 1.243000  0.1913000E-01  1.580000  
1 1 1 19 2  34 o 44.63000 0.5687000 45.07000 0.8081000 44.18000 0.8005000 0.8900000      1.137000  
1 1 1 19 2  35 o 29.54000 0.6155000 29.23000 0.8733000 29.85000 0.8677000 -0.6150000     1.231000  
1 1 1 19 2  36 o 15.57000 0.9899000 14.78000 1.458000  16.37000 1.339000  -1.589000      1.980000  
1 1 1 19 2  37 o 14.99000 1.028000  14.77000 1.496000  15.22000 1.410000  -0.4425000     2.055000  
1 1 1 19 2  38 o 12.86000 1.202000  13.28000 1.662000  12.44000 1.737000  0.8455000      2.404000  
1 1 1 19 2  39 o 4.800000 1.503000  4.169000 1.964000  5.431000 2.276000  -1.262000      3.006000  
1 1 1 19 2  40 o 44.56000 0.6667000 44.21000 1.043000  44.92000 0.8312000 -0.7064000     1.333000  
1 1 1 19 2  41 o 30.65000 0.8197000 30.75000 1.365000  30.55000 0.9077000 0.2036000      1.639000  
1 1 1 19 2  42 o 13.92000 1.631000  12.60000 2.888000  15.25000 1.515000  -2.657000      3.262000  
1 1 1 19 2  43 o 7.686000 2.339000  7.623000 3.508000  7.749000 3.095000  -0.1261000     4.678000  
1 1 1 19 2  44 o 20.29000 2.207000  17.41000 3.861000  23.17000 2.141000  -5.763000      4.415000  
1 1 1 19 2  45 o 9.041000 2.591000  8.565000 3.708000  9.517000 3.619000  -0.9523000     5.182000  
1 1 1 19 3  0  o 49.57000 0.8032000 49.57000 0.8032000 49.57000 0.8032000 0.000000       0.000000  
1 1 1 19 3  1  o 37.17000 0.5585000 37.62000 0.7870000 36.71000 0.7927000 0.9029000      1.117000  
1 1 1 19 3  2  f 51.77000 0.5702000 52.31000 0.8111000 51.24000 0.8015000 1.076000       1.140000  
1 1 1 19 3  3  o 32.09000 0.6766000 30.61000 0.9678000 33.57000 0.9457000 -2.960000      1.353000  
1 1 1 19 3  4  o 42.06000 0.6360000 42.20000 0.9119000 41.92000 0.8869000 0.2809000      1.272000  
1 1 1 19 3  5  o 78.72000 0.7219000 77.96000 1.014000  79.48000 1.028000  -1.526000      1.444000  
1 1 1 19 3  6  o 39.77000 0.6516000 41.30000 0.9196000 38.24000 0.9234000 3.057000       1.303000  
1 1 1 19 3  7  o 85.10000 0.7669000 84.89000 1.084000  85.32000 1.086000  -0.4250000     1.534000  
1 1 1 19 3  8  f 52.54000 0.8283000 52.62000 1.172000  52.46000 1.171000  0.1576000      1.657000  
1 1 1 19 3  9  o 44.84000 0.5619000 44.73000 0.7944000 44.96000 0.7949000 -0.2219000     1.124000  
1 1 1 19 3  10 o 33.54000 0.5849000 33.66000 0.8254000 33.42000 0.8289000 0.2372000      1.170000  
1 1 1 19 3  11 o 88.77000 0.7928000 88.78000 1.121000  88.76000 1.122000  0.1520000E-01  1.586000  
1 1 1 19 3  12 o 29.43000 0.9284000 29.38000 1.319000  29.47000 1.306000  -0.9466000E-01 1.857000  
1 1 1 19 3  13 o 30.75000 0.6006000 30.90000 0.8497000 30.60000 0.8489000 0.3003000      1.201000  
1 1 1 19 3  14 o 34.55000 0.5742000 34.53000 0.8168000 34.57000 0.8072000 -0.3566000E-01 1.148000  
1 1 1 19 3  15 o 8.406000 1.668000  9.054000 2.342000  7.757000 2.377000  1.297000       3.337000  
1 1 1 19 3  16 o 24.19000 0.6771000 24.31000 0.9645000 24.07000 0.9506000 0.2399000      1.354000  
1 1 1 19 3  17 o 6.036000 1.667000  6.379000 2.407000  5.693000 2.307000  0.6859000      3.334000  
1 1 1 19 3  18 o 29.65000 0.6650000 28.65000 0.9221000 30.65000 0.9585000 -1.993000      1.330000  
1 1 1 19 3  19 o 25.29000 0.9167000 24.90000 1.575000  25.68000 0.9389000 -0.7813000     1.833000  
1 1 1 19 3  20 o 23.03000 1.267000  22.50000 2.329000  23.57000 0.9991000 -1.063000      2.534000  
1 1 1 19 3  21 o 29.12000 0.7442000 29.98000 1.182000  28.26000 0.9045000 1.712000       1.488000  
1 1 1 19 3  22 o 34.38000 0.5990000 34.55000 0.8496000 34.22000 0.8446000 0.3240000      1.198000  
1 1 1 19 3  23 o 68.47000 1.093000  68.09000 0.9419000 68.85000 1.972000  -0.7630000     2.186000  
1 1 1 19 3  24 o 10.85000 2.044000  10.85000 2.044000  ?        ?         ?              ?         
1 1 1 19 3  25 o 29.53000 0.8966000 29.53000 0.8966000 ?        ?         ?              ?         
1 1 1 19 3  26 o 14.98000 1.169000  16.16000 1.426000  13.81000 1.853000  2.352000       2.339000  
1 1 1 19 3  27 o 37.59000 0.5901000 37.29000 0.7224000 37.89000 0.9333000 -0.5960000     1.180000  
1 1 1 19 3  28 o 30.48000 0.6556000 30.77000 0.8729000 30.19000 0.9783000 0.5825000      1.311000  
1 1 1 19 3  29 o 22.72000 0.7569000 22.74000 1.009000  22.69000 1.129000  0.4596000E-01  1.514000  
1 1 1 19 3  30 o 20.87000 0.8150000 20.82000 1.027000  20.93000 1.265000  -0.1105000     1.630000  
1 1 1 19 3  31 o 29.80000 0.8010000 30.17000 1.140000  29.44000 1.126000  0.7272000      1.602000  
1 1 1 19 3  32 o 23.29000 0.6902000 23.77000 0.9684000 22.80000 0.9837000 0.9738000      1.380000  
1 1 1 19 3  33 o 10.01000 1.460000  9.968000 2.135000  10.05000 1.991000  -0.8324000E-01 2.919000  
1 1 1 19 3  34 o 16.93000 0.9024000 17.17000 1.277000  16.68000 1.276000  0.4832000      1.805000  
1 1 1 19 3  35 o 41.07000 0.5708000 41.06000 0.8143000 41.07000 0.8000000 -0.1043000E-01 1.142000  
1 1 1 19 3  36 o 16.90000 0.9220000 18.17000 1.218000  15.63000 1.384000  2.544000       1.844000  
1 1 1 19 3  37 o 18.20000 0.8618000 18.28000 1.219000  18.11000 1.218000  0.1709000      1.724000  
1 1 1 19 3  38 o 25.92000 0.6811000 25.73000 0.9767000 26.11000 0.9496000 -0.3743000     1.362000  
1 1 1 19 3  39 o 5.554000 1.589000  6.747000 2.451000  4.361000 2.024000  2.386000       3.179000  
1 1 1 19 3  40 o 5.262000 1.689000  5.621000 2.580000  4.903000 2.181000  0.7175000      3.378000  
1 1 1 19 3  41 o 22.44000 0.9626000 23.81000 1.548000  21.06000 1.145000  2.743000       1.925000  
1 1 1 19 3  42 o 19.88000 1.145000  21.60000 1.773000  18.17000 1.450000  3.428000       2.290000  
1 1 1 19 3  43 o 24.93000 1.654000  21.91000 3.129000  27.96000 1.073000  -6.051000      3.308000  
1 1 1 19 3  44 o 10.68000 2.535000  9.602000 3.897000  11.76000 3.243000  -2.160000      5.070000  
1 1 1 19 3  45 o 20.52000 2.172000  16.82000 3.712000  24.21000 2.256000  -7.397000      4.344000  
1 1 1 19 3  46 o 14.99000 3.512000  ?        ?         14.99000 3.512000  ?              ?         
1 1 1 19 4  0  o 18.49000 1.188000  18.49000 1.188000  18.49000 1.188000  0.000000       0.000000  
1 1 1 19 4  1  o 19.08000 0.8201000 19.81000 1.132000  18.35000 1.187000  1.462000       1.640000  
1 1 1 19 4  2  o 36.06000 0.5651000 36.16000 0.8007000 35.97000 0.7977000 0.1909000      1.130000  
1 1 1 19 4  3  o 30.31000 0.6045000 30.67000 0.8529000 29.95000 0.8570000 0.7182000      1.209000  
1 1 1 19 4  4  o 48.15000 0.5609000 47.94000 0.7964000 48.35000 0.7902000 -0.4078000     1.122000  
1 1 1 19 4  5  o 21.09000 1.019000  20.39000 1.599000  21.79000 1.263000  -1.400000      2.038000  
1 1 1 19 4  6  o 13.07000 1.182000  13.58000 1.608000  12.56000 1.732000  1.012000       2.363000  
1 1 1 19 4  7  o 7.265000 1.699000  7.977000 2.398000  6.554000 2.408000  1.423000       3.398000  
1 1 1 19 4  8  o 20.75000 0.7754000 21.05000 1.088000  20.46000 1.105000  0.5880000      1.551000  
1 1 1 19 4  9  o 44.86000 0.5576000 44.52000 0.7860000 45.20000 0.7910000 -0.6817000     1.115000  
1 1 1 19 4  10 o 50.11000 0.5735000 49.91000 0.8088000 50.30000 0.8133000 -0.3895000     1.147000  
1 1 1 19 4  11 o 34.93000 0.6466000 36.00000 0.8282000 33.87000 0.9931000 2.137000       1.293000  
1 1 1 19 4  12 o 64.27000 0.6319000 64.14000 0.8945000 64.40000 0.8928000 -0.2592000     1.264000  
1 1 1 19 4  13 o 22.64000 0.9114000 23.23000 1.291000  22.06000 1.286000  1.171000       1.823000  
1 1 1 19 4  14 o 54.92000 0.5884000 54.36000 0.8327000 55.48000 0.8315000 -1.117000      1.177000  
1 1 1 19 4  15 o 19.24000 0.8789000 19.98000 1.136000  18.49000 1.341000  1.486000       1.758000  
1 1 1 19 4  16 o 10.87000 1.409000  11.80000 1.849000  9.940000 2.126000  1.859000       2.817000  
1 1 1 19 4  17 o 23.85000 0.7062000 23.66000 1.025000  24.05000 0.9717000 -0.3967000     1.412000  
1 1 1 19 4  18 o 63.53000 1.022000  63.06000 1.837000  64.00000 0.8973000 -0.9423000     2.044000  
1 1 1 19 4  19 o 28.79000 0.8823000 26.64000 1.537000  30.95000 0.8672000 -4.308000      1.765000  
1 1 1 19 4  20 o 62.04000 0.7873000 60.90000 1.296000  63.17000 0.8938000 -2.270000      1.575000  
1 1 1 19 4  21 o 34.86000 0.6003000 35.07000 0.8580000 34.65000 0.8398000 0.4141000      1.201000  
1 1 1 19 4  22 o 43.58000 0.6874000 43.27000 0.8187000 43.89000 1.104000  -0.6165000     1.375000  
1 1 1 19 4  23 o 25.97000 1.168000  24.12000 1.021000  27.81000 2.101000  -3.687000      2.336000  
1 1 1 19 4  24 o 28.74000 1.112000  27.45000 0.9277000 30.03000 2.022000  -2.575000      2.224000  
1 1 1 19 4  25 o 11.12000 1.815000  12.81000 1.765000  9.428000 3.173000  3.385000       3.631000  
1 1 1 19 4  26 o 24.52000 0.8134000 26.00000 0.8783000 23.04000 1.369000  2.964000       1.627000  
1 1 1 19 4  27 o 20.46000 0.8788000 19.50000 1.049000  21.42000 1.410000  -1.913000      1.758000  
1 1 1 19 4  28 o 65.34000 0.6991000 65.37000 0.9030000 65.31000 1.067000  0.5547000E-01  1.398000  
1 1 1 19 4  29 o 8.325000 1.998000  6.579000 2.375000  10.07000 3.214000  -3.492000      3.996000  
1 1 1 19 4  30 o 38.87000 0.6428000 39.30000 0.8694000 38.44000 0.9471000 0.8591000      1.286000  
1 1 1 19 4  31 o 8.917000 1.708000  8.910000 2.239000  8.924000 2.579000  -0.1397000E-01 3.416000  
1 1 1 19 4  32 o 11.96000 1.201000  12.13000 1.705000  11.79000 1.691000  0.3463000      2.401000  
1 1 1 19 4  33 o 32.27000 0.7000000 31.80000 1.144000  32.73000 0.8077000 -0.9318000     1.400000  
1 1 1 19 4  34 o 5.301000 1.522000  4.472000 2.027000  6.131000 2.272000  -1.659000      3.045000  
1 1 1 19 4  35 o 12.12000 1.237000  12.83000 1.653000  11.42000 1.840000  1.413000       2.474000  
1 1 1 19 4  36 o 20.46000 0.8172000 20.53000 1.136000  20.39000 1.176000  0.1411000      1.634000  
1 1 1 19 4  37 o 33.09000 0.6062000 33.11000 0.8671000 33.07000 0.8472000 0.3885000E-01  1.212000  
1 1 1 19 4  38 o 20.06000 0.8320000 20.51000 1.152000  19.60000 1.201000  0.9080000      1.664000  
1 1 1 19 4  39 o 5.426000 1.698000  6.191000 2.655000  4.661000 2.119000  1.530000       3.397000  
1 1 1 19 4  40 o 16.48000 1.290000  17.29000 2.157000  15.66000 1.416000  1.633000       2.580000  
1 1 1 19 4  41 o 21.07000 1.119000  20.45000 1.868000  21.70000 1.232000  -1.247000      2.238000  
1 1 1 19 4  42 o 12.35000 2.329000  11.59000 4.198000  13.11000 2.021000  -1.515000      4.659000  
1 1 1 19 4  43 o 7.801000 2.333000  10.09000 4.002000  5.509000 2.401000  4.584000       4.667000  
1 1 1 19 4  44 o 13.75000 2.517000  13.19000 4.223000  14.31000 2.741000  -1.118000      5.035000  
1 1 1 19 4  45 f 7.002000 2.239000  7.074000 3.325000  6.930000 3.000000  0.1446000      4.478000  
1 1 1 19 4  46 o 14.10000 2.323000  8.501000 3.755000  19.69000 2.734000  -11.19000      4.645000  
1 1 1 19 4  47 o 28.25000 2.015000  ?        ?         28.25000 2.015000  ?              ?         
1 1 1 19 5  0  o 64.27000 1.294000  64.27000 1.294000  64.27000 1.294000  0.000000       0.000000  
1 1 1 19 5  1  o 93.44000 0.8267000 93.56000 1.170000  93.31000 1.169000  0.2471000      1.653000  
1 1 1 19 5  2  o 63.92000 0.8921000 62.71000 1.248000  65.13000 1.275000  -2.423000      1.784000  
1 1 1 19 5  3  o 28.66000 0.8945000 28.47000 1.265000  28.84000 1.264000  -0.3710000     1.789000  
1 1 1 19 5  4  o 39.43000 0.5548000 39.06000 0.7851000 39.80000 0.7842000 -0.7342000     1.110000  
1 1 1 19 5  5  o 37.92000 0.5636000 38.29000 0.7974000 37.55000 0.7966000 0.7355000      1.127000  
1 1 1 19 5  6  o 46.82000 0.5594000 46.63000 0.7912000 47.00000 0.7909000 -0.3648000     1.119000  
1 1 1 19 5  7  o 50.15000 0.5706000 49.62000 0.8048000 50.68000 0.8091000 -1.069000      1.141000  
1 1 1 19 5  8  o 49.99000 0.5680000 49.81000 0.8057000 50.17000 0.8009000 -0.3614000     1.136000  
1 1 1 19 5  9  o 22.21000 0.8402000 23.05000 1.143000  21.38000 1.232000  1.665000       1.680000  
1 1 1 19 5  10 o 55.76000 0.5905000 55.28000 0.8354000 56.24000 0.8347000 -0.9533000     1.181000  
1 1 1 19 5  11 o 70.17000 0.6688000 69.84000 0.9435000 70.51000 0.9480000 -0.6729000     1.338000  
1 1 1 19 5  12 o 67.35000 0.6542000 67.26000 0.9275000 67.45000 0.9229000 -0.1868000     1.308000  
1 1 1 19 5  13 o 59.35000 0.6580000 59.61000 0.8696000 59.08000 0.9876000 0.5297000      1.316000  
1 1 1 19 5  14 o 31.10000 0.6005000 31.38000 0.8524000 30.81000 0.8462000 0.5730000      1.201000  
1 1 1 19 5  15 o 10.10000 1.486000  9.001000 2.278000  11.19000 1.908000  -2.193000      2.971000  
1 1 1 19 5  16 o 45.78000 0.6022000 45.99000 0.9079000 45.56000 0.7913000 0.4284000      1.204000  
1 1 1 19 5  17 o 50.40000 0.7331000 50.75000 1.222000  50.05000 0.8104000 0.6915000      1.466000  
1 1 1 19 5  18 o 21.51000 1.094000  19.95000 1.940000  23.08000 1.010000  -3.139000      2.188000  
1 1 1 19 5  19 o 37.16000 0.7499000 37.13000 1.264000  37.19000 0.8068000 -0.5523000E-01 1.500000  
1 1 1 19 5  20 o 17.52000 0.9017000 18.41000 1.232000  16.63000 1.317000  1.781000       1.803000  
1 1 1 19 5  21 o 11.93000 1.455000  11.63000 1.828000  12.23000 2.264000  -0.5989000     2.910000  
1 1 1 19 5  22 o 35.28000 0.6883000 34.61000 0.8357000 35.95000 1.094000  -1.344000      1.377000  
1 1 1 19 5  23 o 22.31000 0.8633000 21.90000 1.065000  22.71000 1.359000  -0.8094000     1.727000  
1 1 1 19 5  24 o 6.770000 1.769000  4.596000 2.129000  8.944000 2.825000  -4.348000      3.537000  
1 1 1 19 5  25 o 11.80000 1.783000  12.95000 1.716000  10.64000 3.126000  2.313000       3.566000  
1 1 1 19 5  26 o 48.96000 0.9344000 48.95000 0.7218000 48.98000 1.724000  -0.3159000E-01 1.869000  
1 1 1 19 5  27 o 56.63000 0.9782000 56.76000 0.7651000 56.50000 1.800000  0.2624000      1.956000  
1 1 1 19 5  28 o 22.50000 0.8104000 23.37000 0.8704000 21.62000 1.367000  1.749000       1.621000  
1 1 1 19 5  29 o 12.83000 1.213000  11.96000 1.619000  13.70000 1.807000  -1.740000      2.426000  
1 1 1 19 5  30 o 30.00000 0.6788000 30.09000 0.8934000 29.91000 1.022000  0.1733000      1.358000  
1 1 1 19 5  31 o 18.93000 0.8985000 19.59000 1.144000  18.27000 1.386000  1.316000       1.797000  
1 1 1 19 5  32 o 5.468000 1.608000  5.788000 2.291000  5.147000 2.257000  0.6407000      3.216000  
1 1 1 19 5  33 o 13.30000 1.072000  13.07000 1.571000  13.53000 1.459000  -0.4594000     2.144000  
1 1 1 19 5  34 o 6.683000 1.627000  7.444000 2.345000  5.921000 2.255000  1.523000       3.253000  
1 1 1 19 5  35 o 30.47000 0.7221000 30.01000 1.180000  30.94000 0.8329000 -0.9334000     1.444000  
1 1 1 19 5  36 o 6.704000 1.683000  7.383000 2.426000  6.024000 2.333000  1.360000       3.366000  
1 1 1 19 5  37 o 26.85000 0.6622000 26.73000 0.9347000 26.96000 0.9383000 -0.2247000     1.324000  
1 1 1 19 5  38 o 22.69000 0.9129000 21.82000 1.454000  23.56000 1.104000  -1.739000      1.826000  
1 1 1 19 5  39 o 10.74000 1.816000  11.86000 2.833000  9.631000 2.273000  2.228000       3.633000  
1 1 1 19 5  40 o 12.78000 1.634000  13.99000 2.632000  11.57000 1.939000  2.414000       3.269000  
1 1 1 19 5  41 o 23.91000 1.512000  24.90000 2.789000  22.92000 1.168000  1.982000       3.023000  
1 1 1 19 5  42 o 25.55000 1.498000  24.77000 2.790000  26.34000 1.093000  -1.573000      2.997000  
1 1 1 19 5  43 o 11.11000 2.469000  12.18000 4.266000  10.03000 2.485000  2.143000       4.938000  
1 1 1 19 5  44 o 7.021000 2.081000  6.787000 3.247000  7.256000 2.605000  -0.4686000     4.163000  
1 1 1 19 5  45 o 11.45000 2.488000  9.171000 3.948000  13.73000 3.028000  -4.560000      4.976000  
1 1 1 19 5  46 o 21.04000 1.969000  21.03000 3.373000  21.04000 2.034000  -0.7254000E-02 3.939000  
1 1 1 19 5  47 o 16.68000 2.494000  11.85000 4.275000  21.51000 2.568000  -9.662000      4.987000  
1 1 1 19 6  0  o 85.33000 1.085000  85.33000 1.085000  85.33000 1.085000  0.000000       0.000000  
1 1 1 19 6  1  o 30.89000 0.8570000 31.48000 1.194000  30.29000 1.230000  1.192000       1.714000  
1 1 1 19 6  2  o 37.39000 0.5588000 38.14000 0.7861000 36.64000 0.7945000 1.504000       1.118000  
1 1 1 19 6  3  o 49.23000 0.5660000 49.68000 0.7996000 48.78000 0.8014000 0.8995000      1.132000  
1 1 1 19 6  4  o 69.54000 0.6633000 69.45000 0.9372000 69.64000 0.9390000 -0.1837000     1.327000  
1 1 1 19 6  5  o 25.65000 0.9786000 25.50000 1.375000  25.80000 1.393000  -0.3029000     1.957000  
1 1 1 19 6  6  o 20.35000 0.8556000 18.86000 1.342000  21.85000 1.062000  -2.992000      1.711000  
1 1 1 19 6  7  o 58.61000 0.6028000 58.55000 0.8523000 58.68000 0.8526000 -0.1278000     1.206000  
1 1 1 19 6  8  o 33.09000 0.7851000 37.20000 0.9222000 28.97000 1.271000  8.232000       1.570000  
1 1 1 19 6  9  f 51.80000 0.5769000 51.47000 0.8204000 52.14000 0.8114000 -0.6677000     1.154000  
1 1 1 19 6  10 o 35.66000 0.6549000 36.27000 0.9183000 35.05000 0.9340000 1.222000       1.310000  
1 1 1 19 6  11 o 40.96000 0.6013000 40.76000 0.7967000 41.15000 0.9009000 -0.3922000     1.203000  
1 1 1 19 6  12 o 18.74000 0.8254000 18.82000 1.166000  18.67000 1.169000  0.1549000      1.651000  
1 1 1 19 6  13 o 7.653000 1.720000  7.035000 2.511000  8.270000 2.351000  -1.235000      3.440000  
1 1 1 19 6  14 o 5.508000 1.630000  5.852000 2.406000  5.164000 2.198000  0.6889000      3.259000  
1 1 1 19 6  15 o 24.50000 0.6840000 24.54000 0.9798000 24.47000 0.9546000 0.6964000E-01  1.368000  
1 1 1 19 6  16 o 30.18000 0.8145000 28.79000 1.403000  31.57000 0.8281000 -2.783000      1.629000  
1 1 1 19 6  17 f 33.86000 0.7650000 33.21000 1.296000  34.51000 0.8131000 -1.299000      1.530000  
1 1 1 19 6  18 f 6.702000 1.825000  6.098000 2.736000  7.307000 2.415000  -1.209000      3.649000  
1 1 1 19 6  19 o 36.46000 0.5674000 36.13000 0.8149000 36.80000 0.7899000 -0.6664000     1.135000  
1 1 1 19 6  20 o 17.50000 0.9438000 17.34000 1.257000  17.66000 1.408000  -0.3256000     1.888000  
1 1 1 19 6  21 o 16.20000 1.099000  16.10000 1.336000  16.30000 1.745000  -0.1986000     2.197000  
1 1 1 19 6  22 f 31.70000 0.7399000 32.30000 0.9592000 31.11000 1.127000  1.193000       1.480000  
1 1 1 19 6  23 o 32.14000 0.6058000 32.01000 0.8686000 32.26000 0.8448000 -0.2450000     1.212000  
1 1 1 19 6  24 o 43.00000 0.7272000 42.49000 0.8200000 43.52000 1.201000  -1.025000      1.454000  
1 1 1 19 6  25 o 37.72000 0.7129000 38.06000 0.7015000 37.37000 1.241000  0.6857000      1.426000  
1 1 1 19 6  26 o 29.38000 0.7923000 29.13000 0.7614000 29.64000 1.390000  -0.5140000     1.585000  
1 1 1 19 6  27 o 33.23000 0.9752000 32.16000 0.7329000 34.31000 1.808000  -2.154000      1.950000  
1 1 1 19 6  28 o 14.29000 1.155000  14.28000 1.277000  14.30000 1.926000  -0.1670000E-01 2.311000  
1 1 1 19 6  29 o 32.84000 0.6792000 33.19000 0.7764000 32.49000 1.115000  0.6969000      1.358000  
1 1 1 19 6  30 o 13.46000 1.247000  13.46000 1.637000  13.46000 1.883000  -0.4498000E-02 2.495000  
1 1 1 19 6  31 o 26.99000 0.7101000 26.63000 0.9661000 27.34000 1.041000  -0.7067000     1.420000  
1 1 1 19 6  32 o 42.90000 0.6131000 41.96000 0.7965000 43.84000 0.9322000 -1.883000      1.226000  
1 1 1 19 6  33 o 34.22000 0.6257000 34.53000 0.8146000 33.91000 0.9500000 0.6213000      1.251000  
1 1 1 19 6  34 o 25.40000 0.6507000 25.37000 0.9430000 25.43000 0.8967000 -0.6094000E-01 1.301000  
1 1 1 19 6  35 o 31.67000 0.6002000 31.73000 0.8619000 31.61000 0.8354000 0.1142000      1.200000  
1 1 1 19 6  36 o 20.16000 0.7980000 19.12000 1.202000  21.19000 1.050000  -2.073000      1.596000  
1 1 1 19 6  37 o 18.27000 2.135000  15.95000 4.119000  20.58000 1.130000  -4.628000      4.271000  
1 1 1 19 6  38 o 7.749000 1.961000  8.486000 3.069000  7.012000 2.443000  1.474000       3.923000  
1 1 1 19 6  39 o 29.74000 0.8199000 28.63000 1.369000  30.85000 0.9026000 -2.218000      1.640000  
1 1 1 19 6  40 o 10.43000 1.955000  7.457000 3.468000  13.41000 1.805000  -5.951000      3.910000  
1 1 1 19 6  41 o 9.019000 2.311000  8.863000 3.858000  9.174000 2.544000  -0.3112000     4.621000  
1 1 1 19 6  42 o 7.877000 2.328000  9.303000 3.902000  6.451000 2.542000  2.852000       4.657000  
1 1 1 19 6  43 o 17.99000 2.159000  14.31000 4.133000  21.66000 1.249000  -7.348000      4.318000  
1 1 1 19 6  44 o 8.131000 2.378000  9.589000 4.006000  6.674000 2.561000  2.915000       4.755000  
1 1 1 19 6  45 o 15.49000 2.560000  14.12000 4.521000  16.86000 2.402000  -2.739000      5.120000  
1 1 1 19 6  46 o 13.02000 2.571000  11.34000 4.362000  14.71000 2.722000  -3.376000      5.142000  
1 1 1 19 6  47 o 14.60000 2.492000  10.23000 4.145000  18.96000 2.769000  -8.731000      4.985000  
1 1 1 19 6  48 o 29.24000 1.914000  ?        ?         29.24000 1.914000  ?              ?         
1 1 1 19 7  0  o 19.21000 1.169000  19.21000 1.169000  19.21000 1.169000  0.000000       0.000000  
1 1 1 19 7  1  o 38.42000 0.5590000 39.03000 0.7824000 37.82000 0.7987000 1.213000       1.118000  
1 1 1 19 7  2  o 44.55000 0.5538000 44.98000 0.7836000 44.11000 0.7827000 0.8628000      1.108000  
1 1 1 19 7  3  o 42.13000 0.5552000 42.55000 0.7853000 41.70000 0.7850000 0.8427000      1.110000  
1 1 1 19 7  4  o 54.78000 0.5867000 54.82000 0.8304000 54.73000 0.8291000 0.9222000E-01  1.173000  
1 1 1 19 7  5  o 67.73000 0.8401000 66.46000 1.288000  69.00000 1.079000  -2.541000      1.680000  
1 1 1 19 7  6  o 116.0000 1.000000  115.5000 1.408000  116.6000 1.422000  -1.123000      2.001000  
1 1 1 19 7  7  o 62.85000 0.9083000 73.97000 1.378000  51.74000 1.184000  22.24000       1.817000  
1 1 1 19 7  8  o 83.64000 0.8218000 82.90000 1.067000  84.37000 1.250000  -1.466000      1.644000  
1 1 1 19 7  9  o 16.74000 1.455000  17.21000 2.041000  16.26000 2.074000  0.9457000      2.910000  
1 1 1 19 7  10 o 48.54000 0.5702000 48.81000 0.8123000 48.27000 0.8004000 0.5407000      1.140000  
1 1 1 19 7  11 o 58.49000 0.6486000 57.85000 0.9741000 59.12000 0.8566000 -1.269000      1.297000  
1 1 1 19 7  12 o 46.24000 0.5652000 45.90000 0.8061000 46.58000 0.7925000 -0.6854000     1.130000  
1 1 1 19 7  13 f 16.77000 1.136000  15.18000 1.928000  18.36000 1.202000  -3.176000      2.272000  
1 1 1 19 7  14 o 35.29000 0.5724000 34.71000 0.8245000 35.86000 0.7941000 -1.148000      1.145000  
1 1 1 19 7  15 o 21.78000 1.029000  19.93000 1.817000  23.62000 0.9648000 -3.681000      2.057000  
1 1 1 19 7  16 o 17.64000 1.229000  16.67000 2.163000  18.60000 1.167000  -1.926000      2.458000  
1 1 1 19 7  17 o 15.54000 1.338000  15.67000 2.302000  15.41000 1.363000  0.2563000      2.675000  
1 1 1 19 7  18 o 25.85000 0.6488000 25.06000 0.9343000 26.65000 0.9004000 -1.594000      1.298000  
1 1 1 19 7  19 o 13.09000 1.197000  12.98000 1.604000  13.20000 1.778000  -0.2198000     2.394000  
1 1 1 19 7  20 o 17.87000 1.022000  17.58000 1.374000  18.16000 1.514000  -0.5819000     2.045000  
1 1 1 19 7  21 o 46.95000 0.6840000 47.00000 0.8154000 46.90000 1.098000  0.9919000E-01  1.368000  
1 1 1 19 7  22 o 64.49000 0.7058000 64.55000 0.9213000 64.42000 1.070000  0.1280000      1.412000  
1 1 1 19 7  23 o 55.38000 0.6488000 55.77000 0.8638000 54.99000 0.9683000 0.7773000      1.298000  
1 1 1 19 7  24 o 14.89000 1.041000  15.64000 1.129000  14.13000 1.748000  1.512000       2.081000  
1 1 1 19 7  25 o 10.19000 1.748000  10.04000 1.760000  10.35000 3.021000  -0.3055000     3.496000  
1 1 1 19 7  26 o 19.94000 1.021000  19.61000 0.9544000 20.27000 1.806000  -0.6511000     2.043000  
1 1 1 19 7  27 o 7.605000 1.927000  6.249000 2.186000  8.961000 3.174000  -2.713000      3.855000  
1 1 1 19 7  28 o 37.25000 0.6503000 37.57000 0.7172000 36.94000 1.085000  0.6326000      1.301000  
1 1 1 19 7  29 o 12.41000 1.386000  13.06000 1.496000  11.76000 2.334000  1.293000       2.772000  
1 1 1 19 7  30 o 58.37000 0.6657000 59.66000 0.8636000 57.07000 1.013000  2.586000       1.331000  
1 1 1 19 7  31 o 8.965000 1.707000  9.815000 2.201000  8.114000 2.609000  1.700000       3.413000  
1 1 1 19 7  32 o 5.704000 1.654000  6.173000 2.382000  5.235000 2.294000  0.9380000      3.307000  
1 1 1 19 7  33 o 20.01000 0.8246000 20.46000 1.061000  19.57000 1.262000  0.8882000      1.649000  
1 1 1 19 7  34 o 29.78000 0.6622000 29.97000 0.8664000 29.58000 1.002000  0.3956000      1.324000  
1 1 1 19 7  35 o 32.65000 0.5942000 32.67000 0.8564000 32.62000 0.8239000 0.5214000E-01  1.188000  
1 1 1 19 7  36 o 14.33000 1.287000  13.79000 2.136000  14.87000 1.438000  -1.085000      2.575000  
1 1 1 19 7  37 o 27.31000 0.8346000 26.82000 1.400000  27.79000 0.9086000 -0.9758000     1.669000  
1 1 1 19 7  38 o 17.99000 1.217000  17.00000 2.116000  18.97000 1.202000  -1.968000      2.434000  
1 1 1 19 7  39 f 12.22000 2.306000  11.69000 4.214000  12.75000 1.874000  -1.060000      4.612000  
1 1 1 19 7  40 o 18.09000 2.032000  18.19000 3.816000  17.99000 1.401000  0.2040000      4.065000  
1 1 1 19 7  41 o 12.23000 2.156000  9.465000 3.974000  14.99000 1.674000  -5.522000      4.312000  
1 1 1 19 7  42 o 10.59000 2.272000  9.609000 3.960000  11.57000 2.228000  -1.958000      4.543000  
1 1 1 19 7  43 o 8.282000 2.348000  10.02000 3.934000  6.547000 2.565000  3.470000       4.697000  
1 1 1 19 7  44 o 7.642000 2.319000  9.179000 3.908000  6.105000 2.497000  3.074000       4.637000  
1 1 1 19 7  45 o 18.54000 2.172000  16.80000 4.133000  20.27000 1.336000  -3.468000      4.343000  
1 1 1 19 7  46 o 12.85000 2.376000  9.805000 4.076000  15.89000 2.442000  -6.087000      4.751000  
1 1 1 19 7  47 o 16.46000 2.256000  15.96000 3.994000  16.95000 2.097000  -0.9887000     4.511000  
1 1 1 19 7  48 f 9.311000 2.677000  10.19000 4.052000  8.434000 3.501000  1.755000       5.355000  
1 1 1 19 8  0  o 35.88000 0.7972000 35.88000 0.7972000 35.88000 0.7972000 0.000000       0.000000  
1 1 1 19 8  1  o 51.66000 0.8115000 51.41000 1.148000  51.92000 1.147000  -0.5041000     1.623000  
1 1 1 19 8  2  o 83.48000 0.7562000 83.34000 1.067000  83.62000 1.072000  -0.2791000     1.512000  
1 1 1 19 8  3  o 62.65000 0.8212000 63.63000 1.284000  61.67000 1.025000  1.964000       1.642000  
1 1 1 19 8  4  o 89.49000 0.7988000 88.67000 1.120000  90.30000 1.139000  -1.628000      1.598000  
1 1 1 19 8  5  o 48.96000 1.143000  ?        ?         48.96000 1.143000  ?              ?         
1 1 1 19 8  6  f 63.08000 0.8082000 63.75000 1.029000  62.42000 1.247000  1.331000       1.616000  
1 1 1 19 8  7  o 84.20000 0.7636000 84.25000 1.081000  84.15000 1.079000  0.1046000      1.527000  
1 1 1 19 8  8  o 72.81000 0.8432000 70.71000 1.363000  74.90000 0.9928000 -4.195000      1.686000  
1 1 1 19 8  9  o 21.30000 1.149000  21.89000 1.615000  20.72000 1.635000  1.177000       2.298000  
1 1 1 19 8  10 o 29.42000 0.6226000 30.15000 0.8719000 28.68000 0.8891000 1.474000       1.245000  
1 1 1 19 8  11 o 48.43000 0.5697000 48.47000 0.8108000 48.38000 0.8005000 0.9134000E-01  1.139000  
1 1 1 19 8  12 o 47.58000 0.5697000 47.02000 0.8118000 48.15000 0.7997000 -1.128000      1.139000  
1 1 1 19 8  13 o 32.19000 0.6413000 32.29000 0.9708000 32.09000 0.8381000 0.2043000      1.283000  
1 1 1 19 8  14 o 25.77000 0.9099000 24.26000 1.580000  27.28000 0.9026000 -3.028000      1.820000  
1 1 1 19 8  15 o 54.92000 0.7414000 54.85000 1.232000  55.00000 0.8256000 -0.1574000     1.483000  
1 1 1 19 8  16 o 34.38000 0.7604000 33.40000 1.292000  35.36000 0.8030000 -1.964000      1.521000  
1 1 1 19 8  17 o 33.98000 0.6167000 33.55000 0.9361000 34.41000 0.8030000 -0.8635000     1.233000  
1 1 1 19 8  18 o 11.80000 1.415000  11.08000 2.085000  12.51000 1.915000  -1.424000      2.831000  
1 1 1 19 8  19 o 23.96000 0.7791000 23.81000 0.9608000 24.11000 1.227000  -0.3002000     1.558000  
1 1 1 19 8  20 o 32.63000 0.9901000 33.17000 0.8261000 32.08000 1.800000  1.096000       1.980000  
1 1 1 19 8  21 o 35.34000 0.5763000 34.82000 0.8210000 35.86000 0.8092000 -1.032000      1.153000  
1 1 1 19 8  22 o 39.19000 0.6062000 39.41000 0.8123000 38.97000 0.9000000 0.4488000      1.212000  
1 1 1 19 8  23 o 28.08000 0.6232000 27.77000 0.7457000 28.39000 0.9987000 -0.6141000     1.246000  
1 1 1 19 8  24 o 28.66000 0.6233000 27.74000 0.7600000 29.57000 0.9882000 -1.831000      1.247000  
1 1 1 19 8  25 o 22.98000 0.7169000 21.53000 0.8774000 24.44000 1.134000  -2.910000      1.434000  
1 1 1 19 8  26 o 17.20000 1.204000  18.23000 1.009000  16.16000 2.186000  2.070000       2.407000  
1 1 1 19 8  27 o 8.614000 1.915000  7.783000 2.152000  9.444000 3.168000  -1.661000      3.830000  
1 1 1 19 8  28 o 8.828000 2.128000  8.260000 2.165000  9.396000 3.663000  -1.137000      4.255000  
1 1 1 19 8  29 o 13.67000 1.300000  14.29000 1.369000  13.05000 2.210000  1.232000       2.599000  
1 1 1 19 8  30 o 23.89000 0.7851000 23.98000 0.8913000 23.81000 1.293000  0.1701000      1.570000  
1 1 1 19 8  31 o 7.481000 1.750000  6.964000 2.371000  7.998000 2.574000  -1.034000      3.499000  
1 1 1 19 8  32 o 19.50000 0.8794000 20.45000 1.127000  18.55000 1.350000  1.894000       1.759000  
1 1 1 19 8  33 o 24.64000 0.7356000 24.84000 0.9476000 24.43000 1.125000  0.4115000      1.471000  
1 1 1 19 8  34 f 35.79000 0.6309000 35.92000 0.8190000 35.66000 0.9598000 0.2580000      1.262000  
1 1 1 19 8  35 o 11.40000 1.341000  11.81000 1.860000  10.99000 1.931000  0.8159000      2.681000  
1 1 1 19 8  36 o 17.20000 1.134000  17.61000 1.873000  16.78000 1.280000  0.8259000      2.268000  
1 1 1 19 8  37 f 19.26000 1.058000  19.16000 1.786000  19.37000 1.136000  -0.2058000     2.117000  
1 1 1 19 8  38 o 11.46000 2.362000  11.36000 4.244000  11.56000 2.076000  -0.2000000     4.724000  
1 1 1 19 8  39 o 10.69000 2.156000  8.657000 3.842000  12.72000 1.956000  -4.061000      4.312000  
1 1 1 19 8  40 o 11.01000 2.491000  11.69000 4.364000  10.33000 2.402000  1.366000       4.982000  
1 1 1 19 8  41 o 18.14000 2.160000  15.09000 4.131000  21.19000 1.262000  -6.100000      4.320000  
1 1 1 19 8  42 o 22.53000 1.895000  18.11000 3.630000  26.95000 1.091000  -8.845000      3.791000  
1 1 1 19 8  43 o 23.01000 1.894000  19.16000 3.616000  26.85000 1.126000  -7.693000      3.787000  
1 1 1 19 8  44 f 30.79000 1.425000  28.14000 2.663000  33.43000 1.014000  -5.291000      2.850000  
1 1 1 19 8  45 o 18.07000 2.062000  18.19000 3.847000  17.95000 1.483000  0.2362000      4.123000  
1 1 1 19 8  46 o 13.58000 2.307000  14.14000 4.171000  13.02000 1.973000  1.121000       4.614000  
1 1 1 19 8  47 o 11.65000 4.141000  11.65000 4.141000  ?        ?         ?              ?         
1 1 1 19 8  48 o 17.69000 3.708000  17.69000 3.708000  ?        ?         ?              ?         
1 1 1 19 9  0  o 88.91000 1.123000  88.91000 1.123000  88.91000 1.123000  0.000000       0.000000  
1 1 1 19 9  1  o 59.07000 0.8664000 52.20000 1.156000  65.94000 1.290000  -13.75000      1.733000  
1 1 1 19 9  2  o 36.11000 0.5728000 35.64000 0.8110000 36.59000 0.8092000 -0.9432000     1.146000  
1 1 1 19 9  3  f 38.83000 0.6160000 37.91000 0.7969000 39.75000 0.9397000 -1.838000      1.232000  
1 1 1 19 9  4  o 30.66000 0.6025000 30.27000 0.8514000 31.06000 0.8527000 -0.7930000     1.205000  
1 1 1 19 9  5  o 16.55000 0.9386000 16.72000 1.292000  16.38000 1.362000  0.3451000      1.877000  
1 1 1 19 9  6  o 49.25000 0.6120000 49.71000 0.9188000 48.79000 0.8087000 0.9151000      1.224000  
1 1 1 19 9  7  o 49.74000 0.6193000 49.71000 0.9334000 49.77000 0.8143000 -0.6098000E-01 1.239000  
1 1 1 19 9  8  f 80.70000 0.7395000 80.76000 1.047000  80.65000 1.044000  0.1046000      1.479000  
1 1 1 19 9  9  o 36.46000 0.8613000 44.63000 1.111000  28.29000 1.317000  16.34000       1.723000  
1 1 1 19 9  10 o 64.55000 0.6391000 64.06000 0.9043000 65.04000 0.9035000 -0.9820000     1.278000  
1 1 1 19 9  11 o 47.87000 0.6351000 47.05000 0.9795000 48.69000 0.8087000 -1.649000      1.270000  
1 1 1 19 9  12 o 35.99000 0.6149000 35.80000 0.9261000 36.19000 0.8091000 -0.3913000     1.230000  
1 1 1 19 9  13 o 8.250000 1.932000  7.875000 3.049000  8.626000 2.372000  -0.7503000     3.863000  
1 1 1 19 9  14 o 43.88000 0.7258000 43.76000 1.218000  44.00000 0.7901000 -0.2412000     1.452000  
1 1 1 19 9  15 o 42.54000 0.7468000 41.55000 1.269000  43.53000 0.7874000 -1.978000      1.494000  
1 1 1 19 9  16 o 39.77000 0.5620000 39.55000 0.8074000 40.00000 0.7819000 -0.4463000     1.124000  
1 1 1 19 9  17 o 22.31000 0.7755000 21.36000 1.077000  23.26000 1.116000  -1.906000      1.551000  
1 1 1 19 9  18 o 43.96000 0.8969000 44.85000 0.8053000 43.06000 1.603000  1.789000       1.794000  
1 1 1 19 9  19 o 42.04000 0.6623000 42.19000 0.8078000 41.88000 1.050000  0.3170000      1.325000  
1 1 1 19 9  20 o 34.51000 0.5834000 34.81000 0.8284000 34.22000 0.8216000 0.5891000      1.167000  
1 1 1 19 9  21 o 17.57000 0.9166000 17.16000 1.254000  17.98000 1.337000  -0.8206000     1.833000  
1 1 1 19 9  22 o 6.990000 1.666000  6.160000 2.163000  7.821000 2.534000  -1.661000      3.332000  
1 1 1 19 9  23 o 36.43000 0.5711000 35.38000 0.6979000 37.49000 0.9043000 -2.110000      1.142000  
1 1 1 19 9  24 o 6.371000 1.632000  4.722000 1.998000  8.021000 2.580000  -3.299000      3.263000  
1 1 1 19 9  25 o 11.86000 1.307000  12.57000 1.380000  11.15000 2.221000  1.419000       2.614000  
1 1 1 19 9  26 o 20.99000 0.9684000 20.15000 0.9250000 21.82000 1.702000  -1.670000      1.937000  
1 1 1 19 9  27 o 6.503000 1.839000  6.132000 2.242000  6.874000 2.917000  -0.7420000     3.679000  
1 1 1 19 9  28 o 25.37000 0.8879000 23.68000 0.8867000 27.06000 1.539000  -3.380000      1.776000  
1 1 1 19 9  29 o 19.60000 0.9256000 19.84000 1.046000  19.37000 1.527000  0.4664000      1.851000  
1 1 1 19 9  30 o 21.63000 0.8491000 23.36000 0.8984000 19.90000 1.441000  3.464000       1.698000  
1 1 1 19 9  31 o 21.00000 0.8482000 21.53000 1.006000  20.46000 1.366000  1.068000       1.696000  
1 1 1 19 9  32 o 16.90000 0.9835000 17.56000 1.270000  16.24000 1.502000  1.327000       1.967000  
1 1 1 19 9  33 o 32.88000 0.6635000 32.92000 0.8939000 32.85000 0.9808000 0.7375000E-01  1.327000  
1 1 1 19 9  34 o 8.382000 1.691000  7.257000 2.407000  9.506000 2.376000  -2.249000      3.382000  
1 1 1 19 9  35 o 18.53000 1.175000  17.21000 1.956000  19.84000 1.304000  -2.635000      2.351000  
1 1 1 19 9  36 o 6.240000 1.776000  6.040000 2.656000  6.439000 2.359000  -0.3982000     3.552000  
1 1 1 19 9  37 o 30.07000 1.418000  28.17000 2.675000  31.97000 0.9411000 -3.800000      2.836000  
1 1 1 19 9  38 o 9.266000 2.248000  8.608000 3.804000  9.924000 2.394000  -1.316000      4.495000  
1 1 1 19 9  39 o 14.47000 2.351000  14.00000 4.393000  14.94000 1.680000  -0.9353000     4.703000  
1 1 1 19 9  40 o 6.119000 2.049000  7.158000 3.412000  5.080000 2.270000  2.078000       4.098000  
1 1 1 19 9  41 o 13.07000 2.307000  11.41000 4.272000  14.72000 1.744000  -3.313000      4.615000  
1 1 1 19 9  42 o 15.48000 2.285000  13.35000 4.327000  17.62000 1.469000  -4.267000      4.570000  
1 1 1 19 9  43 o 20.99000 1.986000  18.72000 3.789000  23.25000 1.195000  -4.531000      3.973000  
1 1 1 19 9  44 o 12.25000 2.442000  13.09000 4.359000  11.40000 2.204000  1.686000       4.885000  
1 1 1 19 9  45 o 12.08000 2.351000  11.71000 4.212000  12.45000 2.089000  -0.7461000     4.702000  
1 1 1 19 9  46 o 11.36000 2.091000  8.628000 3.732000  14.09000 1.888000  -5.467000      4.182000  
1 1 1 19 9  47 o 7.646000 2.444000  7.399000 3.430000  7.893000 3.481000  -0.4939000     4.887000  
1 1 1 19 10 0  o 54.26000 0.9710000 54.26000 0.9710000 54.26000 0.9710000 0.000000       0.000000  
1 1 1 19 10 1  o 45.57000 0.5664000 45.85000 0.7961000 45.29000 0.8058000 0.5616000      1.133000  
1 1 1 19 10 2  o 44.43000 0.5580000 44.73000 0.7892000 44.14000 0.7890000 0.5887000      1.116000  
1 1 1 19 10 3  o 25.57000 0.8762000 24.75000 1.401000  26.39000 1.053000  -1.644000      1.752000  
1 1 1 19 10 4  o 23.47000 0.8270000 23.26000 1.316000  23.68000 1.003000  -0.4253000     1.654000  
1 1 1 19 10 5  f 53.67000 0.5884000 53.13000 0.8287000 54.21000 0.8355000 -1.077000      1.177000  
1 1 1 19 10 6  o 48.33000 0.6194000 48.72000 0.9371000 47.94000 0.8103000 0.7831000      1.239000  
1 1 1 19 10 7  o 78.14000 0.7222000 78.28000 1.024000  78.01000 1.019000  0.2681000      1.444000  
1 1 1 19 10 8  o 37.33000 0.7921000 37.57000 1.111000  37.08000 1.130000  0.4847000      1.584000  
1 1 1 19 10 9  o 51.78000 0.5795000 51.59000 0.8213000 51.98000 0.8178000 -0.3899000     1.159000  
1 1 1 19 10 10 o 20.24000 0.9427000 18.97000 1.552000  21.51000 1.070000  -2.549000      1.885000  
1 1 1 19 10 11 o 27.03000 0.6971000 27.07000 1.041000  26.99000 0.9276000 0.8323000E-01  1.394000  
1 1 1 19 10 12 o 48.41000 0.7287000 46.76000 1.212000  50.07000 0.8089000 -3.310000      1.457000  
1 1 1 19 10 13 o 20.03000 1.606000  18.65000 3.028000  21.40000 1.069000  -2.750000      3.212000  
1 1 1 19 10 14 o 7.000000 1.792000  6.525000 2.651000  7.475000 2.413000  -0.9505000     3.585000  
1 1 1 19 10 15 o 24.52000 0.7643000 24.39000 0.9735000 24.65000 1.179000  -0.2589000     1.529000  
1 1 1 19 10 16 o 28.94000 0.6558000 28.77000 0.8744000 29.11000 0.9778000 -0.3383000     1.312000  
1 1 1 19 10 17 o 21.06000 0.8633000 20.55000 1.109000  21.56000 1.323000  -1.011000      1.727000  
1 1 1 19 10 18 o 40.95000 0.6596000 41.12000 0.7991000 40.77000 1.050000  0.3458000      1.319000  
1 1 1 19 10 19 o 19.42000 0.8236000 19.72000 1.177000  19.11000 1.152000  0.6137000      1.647000  
1 1 1 19 10 20 o 36.77000 0.6083000 36.54000 0.8281000 37.00000 0.8912000 -0.4607000     1.217000  
1 1 1 19 10 21 o 9.440000 1.498000  8.854000 1.935000  10.03000 2.288000  -1.172000      2.996000  
1 1 1 19 10 22 o 28.12000 0.6183000 28.08000 0.7622000 28.16000 0.9738000 -0.8158000E-01 1.237000  
1 1 1 19 10 23 o 31.66000 0.6023000 31.54000 0.7315000 31.78000 0.9571000 -0.2425000     1.205000  
1 1 1 19 10 24 o 27.27000 0.6436000 27.89000 0.7697000 26.65000 1.032000  1.242000       1.287000  
1 1 1 19 10 25 o 14.57000 1.057000  14.41000 1.269000  14.74000 1.690000  -0.3358000     2.113000  
1 1 1 19 10 26 o 47.52000 0.7118000 47.47000 0.7276000 47.57000 1.224000  -0.9389000E-01 1.424000  
1 1 1 19 10 27 o 22.43000 0.9701000 20.82000 0.9821000 24.03000 1.673000  -3.202000      1.940000  
1 1 1 19 10 28 o 29.31000 0.8101000 28.31000 0.7970000 30.32000 1.411000  -2.012000      1.620000  
1 1 1 19 10 29 o 24.69000 0.9348000 25.42000 0.8491000 23.95000 1.666000  1.472000       1.870000  
1 1 1 19 10 30 f 6.288000 1.717000  5.655000 2.207000  6.921000 2.630000  -1.265000      3.433000  
1 1 1 19 10 31 o 33.12000 0.6629000 33.91000 0.7588000 32.34000 1.087000  1.572000       1.326000  
1 1 1 19 10 32 o 13.45000 1.279000  12.53000 1.783000  14.37000 1.834000  -1.836000      2.558000  
1 1 1 19 10 33 o 20.30000 0.8024000 19.82000 1.204000  20.78000 1.061000  -0.9617000     1.605000  
1 1 1 19 10 34 o 16.98000 1.212000  17.42000 1.942000  16.54000 1.450000  0.8839000      2.423000  
1 1 1 19 10 35 o 6.330000 1.849000  7.289000 2.888000  5.370000 2.311000  1.918000       3.699000  
1 1 1 19 10 36 o 14.89000 2.298000  16.87000 4.084000  12.91000 2.108000  3.965000       4.596000  
1 1 1 19 10 37 o 11.18000 2.195000  9.204000 3.989000  13.15000 1.835000  -3.942000      4.391000  
1 1 1 19 10 38 o 31.20000 1.514000  28.38000 2.868000  34.02000 0.9706000 -5.633000      3.028000  
1 1 1 19 10 39 o 8.230000 2.305000  8.350000 3.807000  8.109000 2.600000  0.2404000      4.610000  
1 1 1 19 10 40 o 24.84000 1.768000  22.05000 3.380000  27.63000 1.041000  -5.577000      3.536000  
1 1 1 19 10 41 o 7.005000 2.258000  8.634000 3.853000  5.375000 2.353000  3.259000       4.515000  
1 1 1 19 10 42 o 8.714000 2.390000  9.401000 4.040000  8.027000 2.556000  1.373000       4.781000  
1 1 1 19 10 43 o 7.632000 2.127000  7.159000 3.369000  8.106000 2.598000  -0.9470000     4.254000  
1 1 1 19 10 44 o 24.32000 1.465000  25.15000 2.679000  23.48000 1.185000  1.671000       2.929000  
1 1 1 19 10 45 o 17.83000 2.197000  14.95000 4.193000  20.72000 1.314000  -5.768000      4.394000  
1 1 1 19 10 46 o 29.67000 1.588000  25.76000 2.832000  33.58000 1.437000  -7.828000      3.176000  
1 1 1 19 10 47 o 10.14000 2.535000  9.769000 4.008000  10.52000 3.104000  -0.7469000     5.069000  
1 1 1 19 11 0  o 35.82000 0.8242000 35.82000 0.8242000 35.82000 0.8242000 0.000000       0.000000  
1 1 1 19 11 1  o 56.24000 0.7755000 59.71000 1.232000  52.77000 0.9423000 6.932000       1.551000  
1 1 1 19 11 2  o 72.59000 0.7440000 72.66000 1.130000  72.52000 0.9687000 0.1382000      1.488000  
1 1 1 19 11 3  o 54.78000 0.6877000 53.78000 0.9487000 55.77000 0.9957000 -1.993000      1.375000  
1 1 1 19 11 4  f 64.37000 0.6376000 64.77000 0.9032000 63.97000 0.9003000 0.7952000      1.275000  
1 1 1 19 11 5  o 49.02000 0.6597000 51.81000 0.9494000 46.24000 0.9163000 5.574000       1.319000  
1 1 1 19 11 6  o 41.67000 0.5659000 41.58000 0.8048000 41.75000 0.7957000 -0.1699000     1.132000  
1 1 1 19 11 7  o 26.56000 0.6623000 26.84000 0.9295000 26.28000 0.9436000 0.5567000      1.325000  
1 1 1 19 11 8  o 27.16000 0.6457000 28.07000 0.8937000 26.26000 0.9321000 1.805000       1.291000  
1 1 1 19 11 9  o 46.56000 0.6139000 46.22000 0.9305000 46.90000 0.8011000 -0.6872000     1.228000  
1 1 1 19 11 10 o 41.96000 0.6917000 42.13000 1.130000  41.78000 0.7979000 0.3549000      1.383000  
1 1 1 19 11 11 o 34.76000 0.7672000 34.67000 1.299000  34.85000 0.8172000 -0.1807000     1.534000  
1 1 1 19 11 12 o 7.178000 1.873000  6.551000 2.855000  7.806000 2.425000  -1.255000      3.746000  
1 1 1 19 11 13 o 46.60000 0.7637000 47.09000 0.9834000 46.11000 1.169000  0.9854000      1.527000  
1 1 1 19 11 14 o 18.11000 0.8677000 18.77000 1.190000  17.44000 1.263000  1.324000       1.735000  
1 1 1 19 11 15 o 19.05000 0.9393000 18.24000 1.208000  19.86000 1.439000  -1.614000      1.879000  
1 1 1 19 11 16 o 10.09000 1.660000  8.857000 2.273000  11.32000 2.420000  -2.468000      3.320000  
1 1 1 19 11 17 o 12.92000 1.345000  11.62000 1.887000  14.23000 1.917000  -2.609000      2.690000  
1 1 1 19 11 18 o 28.74000 0.6223000 28.48000 0.8958000 28.99000 0.8642000 -0.5105000     1.245000  
1 1 1 19 11 19 o 23.65000 0.7419000 22.81000 1.034000  24.48000 1.064000  -1.665000      1.484000  
1 1 1 19 11 20 o 45.25000 0.5736000 45.85000 0.7104000 44.65000 0.9007000 1.201000       1.147000  
1 1 1 19 11 21 o 19.89000 0.7781000 18.28000 1.024000  21.50000 1.172000  -3.218000      1.556000  
1 1 1 19 11 22 o 56.00000 0.6135000 55.97000 0.7561000 56.03000 0.9663000 -0.5782000E-01 1.227000  
1 1 1 19 11 23 o 36.38000 0.5891000 36.30000 0.7184000 36.45000 0.9337000 -0.1440000     1.178000  
1 1 1 19 11 24 o 41.44000 0.5827000 41.32000 0.7150000 41.55000 0.9202000 -0.2294000     1.165000  
1 1 1 19 11 25 o 14.01000 1.201000  16.06000 1.212000  11.97000 2.075000  4.087000       2.403000  
1 1 1 19 11 26 o 19.48000 0.8709000 20.77000 0.9896000 18.20000 1.433000  2.563000       1.742000  
1 1 1 19 11 27 o 23.17000 0.9231000 21.61000 0.9593000 24.72000 1.577000  -3.108000      1.846000  
1 1 1 19 11 28 o 19.68000 1.077000  19.74000 1.016000  19.63000 1.900000  0.1188000      2.154000  
1 1 1 19 11 29 o 13.50000 1.544000  13.61000 1.404000  13.39000 2.750000  0.2236000      3.087000  
1 1 1 19 11 30 o 19.79000 0.9034000 20.19000 1.076000  19.38000 1.452000  0.8045000      1.807000  
1 1 1 19 11 31 o 15.90000 1.073000  15.72000 1.365000  16.07000 1.656000  -0.3474000     2.146000  
1 1 1 19 11 32 o 8.486000 1.685000  5.979000 2.380000  10.99000 2.385000  -5.015000      3.370000  
1 1 1 19 11 33 o 14.95000 1.449000  15.44000 2.448000  14.47000 1.552000  0.9713000      2.899000  
1 1 1 19 11 34 o 5.205000 1.686000  5.806000 2.665000  4.604000 2.065000  1.202000       3.372000  
1 1 1 19 11 35 o 10.91000 2.332000  9.766000 4.093000  12.06000 2.239000  -2.295000      4.665000  
1 1 1 19 11 36 o 9.197000 2.360000  8.998000 3.939000  9.396000 2.599000  -0.3981000     4.719000  
1 1 1 19 11 37 o 28.53000 1.756000  23.79000 3.323000  33.28000 1.136000  -9.486000      3.512000  
1 1 1 19 11 38 o 36.96000 1.378000  34.33000 2.596000  39.58000 0.9268000 -5.252000      2.756000  
1 1 1 19 11 39 o 16.41000 2.272000  16.44000 4.282000  16.38000 1.517000  0.6290000E-01  4.543000  
1 1 1 19 11 40 o 9.922000 2.167000  8.313000 3.805000  11.53000 2.073000  -3.217000      4.333000  
1 1 1 19 11 41 o 20.08000 2.291000  17.07000 4.438000  23.08000 1.139000  -6.013000      4.582000  
1 1 1 19 11 42 o 15.95000 2.276000  11.55000 4.366000  20.35000 1.283000  -8.805000      4.551000  
1 1 1 19 11 43 o 17.22000 2.267000  12.84000 4.353000  21.59000 1.269000  -8.755000      4.535000  
1 1 1 19 11 44 o 6.070000 1.980000  6.502000 3.142000  5.639000 2.409000  0.8631000      3.960000  
1 1 1 19 11 45 o 7.628000 2.275000  7.411000 3.464000  7.845000 2.950000  -0.4337000     4.550000  
1 1 1 19 11 46 o 6.702000 2.133000  6.469000 3.149000  6.935000 2.880000  -0.4663000     4.267000  
1 1 1 19 11 47 o 29.05000 1.610000  ?        ?         29.05000 1.610000  ?              ?         
1 1 1 19 12 0  o 44.29000 0.9185000 44.29000 0.9185000 44.29000 0.9185000 0.000000       0.000000  
1 1 1 19 12 1  o 72.33000 0.6846000 72.72000 0.9711000 71.94000 0.9653000 0.7808000      1.369000  
1 1 1 19 12 2  o 38.37000 0.6472000 37.89000 0.9203000 38.86000 0.9102000 -0.9733000     1.294000  
1 1 1 19 12 3  o 94.20000 0.8360000 93.98000 1.180000  94.41000 1.184000  -0.4293000     1.672000  
1 1 1 19 12 4  o 11.00000 1.965000  10.90000 2.910000  11.11000 2.640000  -0.2024000     3.929000  
1 1 1 19 12 5  o 22.59000 0.8251000 23.55000 1.269000  21.62000 1.054000  1.931000       1.650000  
1 1 1 19 12 6  o 26.50000 0.6555000 26.51000 0.9294000 26.49000 0.9245000 0.2277000E-01  1.311000  
1 1 1 19 12 7  o 10.44000 1.598000  11.57000 2.199000  9.317000 2.320000  2.248000       3.196000  
1 1 1 19 12 8  o 56.14000 0.7336000 55.71000 1.196000  56.57000 0.8503000 -0.8555000     1.467000  
1 1 1 19 12 9  o 44.23000 0.7711000 45.81000 1.215000  42.65000 0.9494000 3.155000       1.542000  
1 1 1 19 12 10 o 59.59000 0.8966000 58.54000 1.267000  60.64000 1.269000  -2.103000      1.793000  
1 1 1 19 12 11 o 22.76000 1.157000  25.95000 1.555000  19.58000 1.714000  6.372000       2.314000  
1 1 1 19 12 12 f 44.85000 0.6370000 44.45000 0.9959000 45.25000 0.7946000 -0.7964000     1.274000  
1 1 1 19 12 13 o 23.11000 0.7561000 22.72000 1.044000  23.51000 1.094000  -0.7879000     1.512000  
1 1 1 19 12 14 o 17.33000 1.046000  17.57000 1.266000  17.09000 1.665000  0.4882000      2.092000  
1 1 1 19 12 15 o 18.77000 0.9715000 18.69000 1.181000  18.86000 1.543000  -0.1692000     1.943000  
1 1 1 19 12 16 o 63.54000 0.6909000 63.81000 0.9133000 63.28000 1.037000  0.5310000      1.382000  
1 1 1 19 12 17 o 13.64000 1.560000  14.46000 2.220000  12.81000 2.191000  1.647000       3.119000  
1 1 1 19 12 18 o 31.22000 0.6385000 31.01000 0.8692000 31.43000 0.9354000 -0.4150000     1.277000  
1 1 1 19 12 19 o 27.04000 0.6495000 27.58000 0.7903000 26.50000 1.031000  1.080000       1.299000  
1 1 1 19 12 20 o 20.52000 0.7659000 21.21000 0.9154000 19.83000 1.228000  1.383000       1.532000  
1 1 1 19 12 21 o 19.00000 0.8215000 19.84000 0.9619000 18.15000 1.332000  1.689000       1.643000  
1 1 1 19 12 22 o 11.11000 1.316000  10.26000 1.760000  11.96000 1.958000  -1.700000      2.633000  
1 1 1 19 12 23 o 6.796000 1.625000  4.846000 2.064000  8.746000 2.512000  -3.900000      3.251000  
1 1 1 19 12 24 o 36.26000 0.5898000 35.97000 0.7359000 36.55000 0.9220000 -0.5782000     1.180000  
1 1 1 19 12 25 o 44.66000 0.5879000 44.90000 0.7336000 44.43000 0.9190000 0.4679000      1.176000  
1 1 1 19 12 26 o 34.55000 0.5973000 33.84000 0.7475000 35.26000 0.9318000 -1.416000      1.195000  
1 1 1 19 12 27 f 27.40000 0.8101000 25.74000 0.8362000 29.06000 1.388000  -3.324000      1.620000  
1 1 1 19 12 28 o 9.551000 1.827000  10.23000 1.872000  8.876000 3.139000  1.351000       3.655000  
1 1 1 19 12 29 o 32.76000 0.7649000 32.36000 0.7527000 33.17000 1.332000  -0.8140000     1.530000  
1 1 1 19 12 30 o 22.34000 1.083000  23.83000 0.9934000 20.85000 1.926000  2.981000       2.167000  
1 1 1 19 12 31 o 37.56000 0.6774000 38.43000 0.8024000 36.69000 1.091000  1.738000       1.355000  
1 1 1 19 12 32 o 15.03000 1.466000  14.19000 2.338000  15.88000 1.769000  -1.696000      2.932000  
1 1 1 19 12 33 o 7.939000 2.052000  7.731000 3.093000  8.148000 2.697000  -0.4172000     4.104000  
1 1 1 19 12 34 o 34.03000 0.8441000 ?        ?         34.03000 0.8441000 ?              ?         
1 1 1 19 12 35 o 12.61000 2.224000  ?        ?         12.61000 2.224000  ?              ?         
1 1 1 19 12 36 o 32.03000 1.438000  30.20000 2.646000  33.87000 1.127000  -3.671000      2.876000  
1 1 1 19 12 37 o 22.28000 1.876000  22.71000 3.487000  21.84000 1.383000  0.8655000      3.751000  
1 1 1 19 12 38 o 10.57000 2.425000  10.13000 4.183000  11.01000 2.457000  -0.8814000     4.851000  
1 1 1 19 12 39 o 12.80000 2.342000  11.67000 4.367000  13.93000 1.692000  -2.262000      4.683000  
1 1 1 19 12 40 o 25.39000 1.976000  19.66000 3.795000  31.12000 1.104000  -11.46000      3.953000  
1 1 1 19 12 41 o 15.31000 2.359000  13.75000 4.455000  16.88000 1.552000  -3.130000      4.717000  
1 1 1 19 12 42 o 17.70000 2.287000  13.78000 4.407000  21.63000 1.228000  -7.853000      4.575000  
1 1 1 19 12 43 o 7.036000 2.289000  8.307000 3.760000  5.765000 2.611000  2.543000       4.577000  
1 1 1 19 12 44 o 15.94000 2.325000  12.13000 4.265000  19.76000 1.850000  -7.629000      4.649000  
1 1 1 19 12 45 o 26.02000 1.601000  ?        ?         26.02000 1.601000  ?              ?         
1 1 1 19 12 46 o 16.67000 2.470000  ?        ?         16.67000 2.470000  ?              ?         
1 1 1 19 12 47 o 29.85000 1.634000  ?        ?         29.85000 1.634000  ?              ?         
1 1 1 19 13 0  o 23.61000 1.153000  23.61000 1.153000  23.61000 1.153000  0.000000       0.000000  
1 1 1 19 13 1  o 59.22000 0.6147000 59.69000 0.8719000 58.75000 0.8667000 0.9439000      1.229000  
1 1 1 19 13 2  f 51.79000 0.6278000 52.09000 0.8295000 51.48000 0.9427000 0.6138000      1.256000  
1 1 1 19 13 3  o 33.63000 0.8413000 38.40000 1.124000  28.86000 1.252000  9.540000       1.683000  
1 1 1 19 13 4  o 30.73000 0.6591000 30.61000 0.8779000 30.86000 0.9832000 -0.2530000     1.318000  
1 1 1 19 13 5  o 55.81000 0.6883000 56.37000 0.9810000 55.25000 0.9657000 1.126000       1.377000  
1 1 1 19 13 6  o 48.96000 0.6278000 50.85000 0.9558000 47.07000 0.8142000 3.783000       1.256000  
1 1 1 19 13 7  o 74.24000 0.7587000 74.56000 1.153000  73.93000 0.9866000 0.6330000      1.517000  
1 1 1 19 13 8  o 78.13000 0.9500000 78.46000 1.486000  77.80000 1.184000  0.6527000      1.900000  
1 1 1 19 13 9  o 27.79000 1.028000  33.44000 1.351000  22.15000 1.550000  11.29000       2.056000  
1 1 1 19 13 10 o 63.38000 0.6988000 63.37000 1.075000  63.40000 0.8933000 -0.3481000E-01 1.398000  
1 1 1 19 13 11 o 16.27000 1.444000  18.75000 1.607000  13.79000 2.399000  4.958000       2.888000  
1 1 1 19 13 12 o 38.06000 0.6131000 38.16000 0.8239000 37.96000 0.9081000 0.1972000      1.226000  
1 1 1 19 13 13 o 40.07000 0.6757000 40.43000 0.8181000 39.70000 1.076000  0.7338000      1.351000  
1 1 1 19 13 14 o 38.78000 0.6697000 38.50000 0.8204000 39.06000 1.059000  -0.5639000     1.339000  
1 1 1 19 13 15 o 7.603000 1.786000  7.162000 2.441000  8.045000 2.606000  -0.8835000     3.571000  
1 1 1 19 13 16 o 47.24000 0.5814000 46.69000 0.8350000 47.79000 0.8094000 -1.098000      1.163000  
1 1 1 19 13 17 o 25.06000 0.7295000 24.43000 0.9958000 25.69000 1.066000  -1.257000      1.459000  
1 1 1 19 13 18 o 50.43000 0.5914000 50.46000 0.7311000 50.39000 0.9297000 0.6610000E-01  1.183000  
1 1 1 19 13 19 o 28.92000 0.6273000 28.81000 0.7696000 29.04000 0.9907000 -0.2320000     1.255000  
1 1 1 19 13 20 o 37.21000 0.5739000 36.84000 0.7131000 37.57000 0.8995000 -0.7213000     1.148000  
1 1 1 19 13 21 o 7.973000 1.645000  8.405000 2.116000  7.542000 2.519000  0.8625000      3.289000  
1 1 1 19 13 22 o 23.88000 0.7029000 24.00000 0.8782000 23.77000 1.098000  0.2303000      1.406000  
1 1 1 19 13 23 o 51.37000 0.6023000 51.45000 0.7475000 51.29000 0.9447000 0.1530000      1.205000  
1 1 1 19 13 24 o 38.60000 0.5893000 38.03000 0.7362000 39.16000 0.9204000 -1.132000      1.179000  
1 1 1 19 13 25 o 35.94000 0.5932000 36.08000 0.7367000 35.81000 0.9299000 0.2744000      1.186000  
1 1 1 19 13 26 o 31.98000 0.6101000 31.98000 0.7569000 31.97000 0.9571000 0.1015000E-01  1.220000  
1 1 1 19 13 27 o 20.07000 0.8522000 20.11000 1.063000  20.04000 1.332000  0.6958000E-01  1.704000  
1 1 1 19 13 28 o 36.16000 0.7513000 35.50000 0.8175000 36.81000 1.261000  -1.303000      1.503000  
1 1 1 19 13 29 o 28.24000 0.8408000 27.55000 0.8464000 28.93000 1.453000  -1.375000      1.682000  
1 1 1 19 13 30 o 18.57000 1.294000  20.72000 1.061000  16.42000 2.361000  4.308000       2.588000  
1 1 1 19 13 31 o 16.61000 1.291000  15.68000 2.137000  17.54000 1.449000  -1.856000      2.582000  
1 1 1 19 13 32 o 6.631000 1.934000  7.338000 2.923000  5.924000 2.531000  1.414000       3.867000  
1 1 1 19 13 33 o 27.07000 1.424000  ?        ?         27.07000 1.424000  ?              ?         
1 1 1 19 13 34 o 21.88000 1.296000  ?        ?         21.88000 1.296000  ?              ?         
1 1 1 19 13 35 o 23.55000 1.110000  ?        ?         23.55000 1.110000  ?              ?         
1 1 1 19 13 36 o 30.65000 1.497000  29.77000 2.769000  31.52000 1.136000  -1.746000      2.993000  
1 1 1 19 13 37 o 16.04000 2.350000  15.17000 4.415000  16.91000 1.614000  -1.745000      4.701000  
1 1 1 19 13 38 o 11.54000 2.304000  10.12000 4.135000  12.96000 2.034000  -2.843000      4.608000  
1 1 1 19 13 39 o 17.81000 2.322000  13.96000 4.429000  21.66000 1.398000  -7.703000      4.644000  
1 1 1 19 13 40 o 24.67000 1.804000  21.98000 3.449000  27.37000 1.063000  -5.389000      3.609000  
1 1 1 19 13 41 o 25.07000 1.882000  21.69000 3.568000  28.44000 1.201000  -6.755000      3.765000  
1 1 1 19 13 42 o 19.94000 2.222000  17.63000 4.128000  22.24000 1.646000  -4.605000      4.444000  
1 1 1 19 13 43 o 16.20000 2.161000  ?        ?         16.20000 2.161000  ?              ?         
1 1 1 19 13 44 o 8.851000 3.149000  ?        ?         8.851000 3.149000  ?              ?         
1 1 1 19 13 45 o 8.879000 3.223000  ?        ?         8.879000 3.223000  ?              ?         
1 1 1 19 13 46 o 5.553000 2.613000  ?        ?         5.553000 2.613000  ?              ?         
1 1 1 19 14 0  o 54.14000 0.8383000 54.14000 0.8383000 54.14000 0.8383000 0.000000       0.000000  
1 1 1 19 14 1  o 18.90000 1.346000  25.08000 1.155000  12.72000 2.431000  12.36000       2.691000  
1 1 1 19 14 2  o 31.86000 0.6565000 31.57000 0.9790000 32.16000 0.8749000 -0.5962000     1.313000  
1 1 1 19 14 3  o 40.54000 0.6208000 41.14000 0.9393000 39.95000 0.8119000 1.188000       1.242000  
1 1 1 19 14 4  o 23.04000 0.7466000 23.20000 1.054000  22.88000 1.058000  0.3239000      1.493000  
1 1 1 19 14 5  o 37.84000 0.6738000 37.68000 0.9568000 38.00000 0.9489000 -0.3208000     1.348000  
1 1 1 19 14 6  o 33.57000 0.6449000 34.32000 0.9700000 32.81000 0.8502000 1.510000       1.290000  
1 1 1 19 14 7  o 32.79000 0.8126000 33.36000 1.317000  32.21000 0.9525000 1.148000       1.625000  
1 1 1 19 14 8  o 24.05000 1.129000  ?        ?         24.05000 1.129000  ?              ?         
1 1 1 19 14 9  o 66.39000 0.7163000 66.43000 1.100000  66.35000 0.9173000 0.8076000E-01  1.433000  
1 1 1 19 14 10 f 7.744000 2.095000  7.551000 3.001000  7.936000 2.925000  -0.3848000     4.191000  
1 1 1 19 14 11 o 41.58000 0.6706000 41.44000 0.9976000 41.72000 0.8965000 -0.2846000     1.341000  
1 1 1 19 14 12 o 20.52000 0.9326000 21.66000 1.102000  19.39000 1.505000  2.267000       1.865000  
1 1 1 19 14 13 o 20.91000 0.9095000 20.12000 1.148000  21.70000 1.411000  -1.587000      1.819000  
1 1 1 19 14 14 o 37.46000 0.6215000 37.75000 0.8282000 37.17000 0.9268000 0.5784000      1.243000  
1 1 1 19 14 15 o 17.06000 0.9878000 16.98000 1.359000  17.13000 1.434000  -0.1577000     1.976000  
1 1 1 19 14 16 o 27.09000 0.6445000 27.00000 0.7910000 27.17000 1.018000  -0.1734000     1.289000  
1 1 1 19 14 17 o 25.47000 0.6746000 25.47000 0.8205000 25.48000 1.071000  -0.7635000E-02 1.349000  
1 1 1 19 14 18 o 22.06000 0.7332000 22.24000 0.8978000 21.89000 1.159000  0.3472000      1.466000  
1 1 1 19 14 19 o 5.909000 1.635000  5.905000 2.198000  5.913000 2.421000  -0.7378000E-02 3.270000  
1 1 1 19 14 20 o 5.976000 1.655000  5.034000 2.097000  6.917000 2.561000  -1.883000      3.310000  
1 1 1 19 14 21 o 38.05000 0.5853000 37.65000 0.7324000 38.44000 0.9132000 -0.7902000     1.171000  
1 1 1 19 14 22 o 41.16000 0.5895000 41.93000 0.7347000 40.38000 0.9221000 1.552000       1.179000  
1 1 1 19 14 23 o 26.29000 0.6852000 27.01000 0.8458000 25.57000 1.078000  1.440000       1.370000  
1 1 1 19 14 24 o 21.59000 0.7687000 21.79000 0.9602000 21.39000 1.201000  0.3949000      1.537000  
1 1 1 19 14 25 o 22.23000 0.7420000 22.24000 0.9341000 22.21000 1.153000  0.2986000E-01  1.484000  
1 1 1 19 14 26 o 32.69000 0.6123000 32.08000 0.7735000 33.29000 0.9493000 -1.211000      1.225000  
1 1 1 19 14 27 o 36.17000 0.6218000 36.02000 0.8155000 36.32000 0.9388000 -0.3025000     1.244000  
1 1 1 19 14 28 o 27.75000 0.8389000 26.67000 0.9202000 28.84000 1.403000  -2.166000      1.678000  
1 1 1 19 14 29 o 9.666000 1.915000  9.313000 2.224000  10.02000 3.119000  -0.7067000     3.831000  
1 1 1 19 14 30 o 7.703000 2.098000  8.251000 2.961000  7.155000 2.972000  1.096000       4.195000  
1 1 1 19 14 31 o 6.368000 1.967000  5.514000 2.533000  7.223000 3.009000  -1.709000      3.933000  
1 1 1 19 14 32 o 12.56000 2.345000  10.13000 4.295000  14.99000 1.887000  -4.859000      4.691000  
1 1 1 19 14 33 o 25.23000 1.885000  23.44000 3.487000  27.02000 1.433000  -3.584000      3.770000  
1 1 1 19 14 34 o 24.18000 1.230000  ?        ?         24.18000 1.230000  ?              ?         
1 1 1 19 14 35 o 26.16000 1.156000  ?        ?         26.16000 1.156000  ?              ?         
1 1 1 19 14 36 o 8.638000 2.473000  ?        ?         8.638000 2.473000  ?              ?         
1 1 1 19 14 37 o 7.141000 2.259000  8.549000 3.806000  5.733000 2.435000  2.816000       4.518000  
1 1 1 19 14 38 o 13.99000 2.234000  9.943000 4.192000  18.03000 1.545000  -8.084000      4.467000  
1 1 1 19 14 39 o 23.36000 2.147000  19.05000 4.121000  27.68000 1.207000  -8.636000      4.294000  
1 1 1 19 14 40 o 6.712000 2.221000  7.572000 3.590000  5.851000 2.614000  1.721000       4.441000  
1 1 1 19 14 41 o 10.93000 2.720000  13.28000 4.532000  8.583000 3.009000  4.701000       5.440000  
1 1 1 19 14 42 o 7.183000 2.958000  ?        ?         7.183000 2.958000  ?              ?         
1 1 1 19 14 43 o 14.16000 2.738000  ?        ?         14.16000 2.738000  ?              ?         
1 1 1 19 14 44 o 10.80000 3.141000  ?        ?         10.80000 3.141000  ?              ?         
1 1 1 19 14 45 o 8.841000 3.184000  ?        ?         8.841000 3.184000  ?              ?         
1 1 1 19 15 0  o 22.53000 1.242000  22.53000 1.242000  22.53000 1.242000  0.000000       0.000000  
1 1 1 19 15 1  o 13.93000 1.247000  13.67000 1.651000  14.20000 1.870000  -0.5244000     2.495000  
1 1 1 19 15 2  o 39.15000 0.6268000 39.12000 0.8158000 39.17000 0.9517000 -0.5234000E-01 1.254000  
1 1 1 19 15 3  o 28.34000 0.7606000 29.30000 1.043000  27.38000 1.108000  1.922000       1.521000  
1 1 1 19 15 4  o 42.98000 0.7001000 41.60000 1.137000  44.37000 0.8165000 -2.773000      1.400000  
1 1 1 19 15 5  o 63.35000 0.6926000 62.87000 1.049000  63.83000 0.9050000 -0.9564000     1.385000  
1 1 1 19 15 6  o 49.97000 0.9832000 ?        ?         49.97000 0.9832000 ?              ?         
1 1 1 19 15 7  o 20.92000 1.170000  19.53000 2.068000  22.32000 1.097000  -2.792000      2.341000  
1 1 1 19 15 8  o 73.69000 0.7636000 74.06000 1.170000  73.32000 0.9813000 0.7388000      1.527000  
1 1 1 19 15 9  o 22.48000 1.493000  12.97000 2.719000  31.98000 1.234000  -19.00000      2.986000  
1 1 1 19 15 10 o 24.33000 0.7645000 25.43000 0.9940000 23.22000 1.162000  2.216000       1.529000  
1 1 1 19 15 11 o 35.71000 0.6892000 35.57000 0.8528000 35.85000 1.083000  -0.2836000     1.378000  
1 1 1 19 15 12 o 12.76000 1.465000  13.40000 1.750000  12.12000 2.351000  1.277000       2.931000  
1 1 1 19 15 13 o 16.68000 1.165000  16.74000 1.882000  16.62000 1.374000  0.1188000      2.330000  
1 1 1 19 15 14 o 25.84000 0.8736000 24.65000 1.405000  27.03000 1.038000  -2.377000      1.747000  
1 1 1 19 15 15 f 46.30000 0.5791000 46.64000 0.7243000 45.96000 0.9037000 0.6817000      1.158000  
1 1 1 19 15 16 o 18.63000 0.8672000 19.65000 1.002000  17.60000 1.416000  2.047000       1.734000  
1 1 1 19 15 17 o 15.36000 1.002000  14.90000 1.265000  15.82000 1.554000  -0.9199000     2.004000  
1 1 1 19 15 18 o 33.20000 0.5952000 33.67000 0.7492000 32.73000 0.9250000 0.9338000      1.190000  
1 1 1 19 15 19 o 17.05000 0.9242000 16.97000 1.138000  17.13000 1.457000  -0.1636000     1.848000  
1 1 1 19 15 20 o 25.25000 0.7050000 26.06000 0.8598000 24.43000 1.118000  1.625000       1.410000  
1 1 1 19 15 21 o 25.90000 0.6883000 25.85000 0.8603000 25.95000 1.075000  -0.9676000E-01 1.377000  
1 1 1 19 15 22 o 25.65000 0.6794000 25.05000 0.8703000 26.25000 1.043000  -1.201000      1.359000  
1 1 1 19 15 23 o 26.44000 0.6687000 26.23000 0.8491000 26.64000 1.033000  -0.4148000     1.337000  
1 1 1 19 15 24 o 46.81000 0.5922000 46.82000 0.7417000 46.79000 0.9235000 0.3140000E-01  1.184000  
1 1 1 19 15 25 o 18.85000 0.8622000 18.18000 1.127000  19.53000 1.305000  -1.354000      1.724000  
1 1 1 19 15 26 f 17.83000 0.9140000 17.68000 1.160000  17.98000 1.413000  -0.2906000     1.828000  
1 1 1 19 15 27 o 22.88000 0.7670000 22.17000 1.032000  23.58000 1.135000  -1.409000      1.534000  
1 1 1 19 15 28 o 18.91000 1.115000  18.05000 1.215000  19.77000 1.870000  -1.715000      2.230000  
1 1 1 19 15 29 o 26.49000 1.028000  26.99000 1.386000  26.00000 1.517000  0.9894000      2.055000  
1 1 1 19 15 30 o 20.29000 1.284000  18.72000 1.839000  21.85000 1.793000  -3.130000      2.568000  
1 1 1 19 15 31 o 10.87000 2.719000  8.291000 3.825000  13.46000 3.865000  -5.165000      5.438000  
1 1 1 19 15 32 o 10.05000 2.626000  11.50000 4.477000  8.594000 2.747000  2.908000       5.253000  
1 1 1 19 15 33 f 24.26000 1.984000  22.30000 3.757000  26.21000 1.278000  -3.913000      3.968000  
1 1 1 19 15 34 o 11.92000 2.331000  ?        ?         11.92000 2.331000  ?              ?         
1 1 1 19 15 35 o 11.73000 2.164000  ?        ?         11.73000 2.164000  ?              ?         
1 1 1 19 15 36 o 14.41000 1.811000  ?        ?         14.41000 1.811000  ?              ?         
1 1 1 19 15 37 o 18.29000 2.396000  15.29000 4.587000  21.29000 1.385000  -5.993000      4.791000  
1 1 1 19 15 38 o 11.31000 2.162000  8.139000 3.741000  14.49000 2.169000  -6.346000      4.324000  
1 1 1 19 15 39 o 11.21000 2.597000  10.95000 4.365000  11.47000 2.814000  -0.5178000     5.194000  
1 1 1 19 15 40 o 14.86000 2.476000  ?        ?         14.86000 2.476000  ?              ?         
1 1 1 19 15 41 o 16.76000 2.277000  ?        ?         16.76000 2.277000  ?              ?         
1 1 1 19 15 42 o 14.12000 2.738000  ?        ?         14.12000 2.738000  ?              ?         
1 1 1 19 15 43 o 11.12000 3.150000  ?        ?         11.12000 3.150000  ?              ?         
1 1 1 19 15 44 o 13.29000 2.940000  ?        ?         13.29000 2.940000  ?              ?         
1 1 1 19 16 0  o 29.42000 1.064000  29.42000 1.064000  29.42000 1.064000  0.000000       0.000000  
1 1 1 19 16 1  f 47.94000 0.6345000 47.81000 0.9591000 48.07000 0.8310000 -0.2574000     1.269000  
1 1 1 19 16 2  o 24.54000 1.059000  23.68000 1.438000  25.40000 1.555000  -1.728000      2.118000  
1 1 1 19 16 3  o 26.03000 0.7896000 25.64000 1.120000  26.42000 1.113000  -0.7840000     1.579000  
1 1 1 19 16 4  o 14.94000 1.491000  16.02000 2.441000  13.86000 1.712000  2.159000       2.982000  
1 1 1 19 16 5  o 31.57000 0.8346000 31.31000 1.414000  31.84000 0.8864000 -0.5294000     1.669000  
1 1 1 19 16 6  o 31.66000 0.7227000 31.38000 1.139000  31.94000 0.8896000 -0.5602000     1.445000  
1 1 1 19 16 7  o 20.36000 1.165000  21.02000 1.992000  19.69000 1.211000  1.331000       2.331000  
1 1 1 19 16 8  o 52.52000 0.6385000 52.52000 0.8526000 52.52000 0.9507000 -0.1453000E-02 1.277000  
1 1 1 19 16 9  o 13.75000 2.274000  13.75000 2.274000  ?        ?         ?              ?         
1 1 1 19 16 10 o 8.534000 1.868000  8.591000 2.453000  8.477000 2.819000  0.1139000      3.737000  
1 1 1 19 16 11 o 29.04000 0.6928000 29.39000 0.9215000 28.69000 1.035000  0.7008000      1.386000  
1 1 1 19 16 12 o 6.977000 1.760000  6.726000 2.479000  7.228000 2.499000  -0.5023000     3.520000  
1 1 1 19 16 13 o 31.20000 0.6158000 31.45000 0.7690000 30.95000 0.9620000 0.5071000      1.232000  
1 1 1 19 16 14 o 6.709000 1.644000  4.915000 2.106000  8.503000 2.526000  -3.588000      3.289000  
1 1 1 19 16 15 o 18.90000 0.8409000 18.67000 1.080000  19.12000 1.289000  -0.4451000     1.682000  
1 1 1 19 16 16 o 17.66000 1.007000  16.86000 1.475000  18.45000 1.372000  -1.589000      2.015000  
1 1 1 19 16 17 o 21.28000 0.8640000 22.34000 1.148000  20.22000 1.292000  2.125000       1.728000  
1 1 1 19 16 18 o 6.507000 1.727000  5.997000 2.280000  7.017000 2.596000  -1.020000      3.455000  
1 1 1 19 16 19 o 6.891000 1.723000  6.898000 2.320000  6.885000 2.548000  0.1310000E-01  3.446000  
1 1 1 19 16 20 o 25.92000 0.6876000 26.16000 0.8641000 25.68000 1.070000  0.4784000      1.375000  
1 1 1 19 16 21 o 29.81000 0.6319000 29.68000 0.8048000 29.94000 0.9745000 -0.2596000     1.264000  
1 1 1 19 16 22 o 21.37000 0.7518000 21.29000 0.9670000 21.45000 1.151000  -0.1660000     1.504000  
1 1 1 19 16 23 o 8.985000 1.573000  6.894000 2.296000  11.07000 2.152000  -4.180000      3.146000  
1 1 1 19 16 24 o 41.16000 0.6112000 41.13000 0.8101000 41.19000 0.9153000 -0.6493000E-01 1.222000  
1 1 1 19 16 25 o 37.03000 0.6209000 36.60000 0.8341000 37.46000 0.9200000 -0.8583000     1.242000  
1 1 1 19 16 26 o 19.91000 0.8665000 18.93000 1.206000  20.90000 1.245000  -1.963000      1.733000  
1 1 1 19 16 27 o 37.35000 0.6535000 37.23000 0.9133000 37.48000 0.9349000 -0.2491000     1.307000  
1 1 1 19 16 28 o 24.16000 1.096000  23.41000 1.546000  24.92000 1.555000  -1.510000      2.193000  
1 1 1 19 16 29 o 16.65000 1.564000  18.43000 1.894000  14.87000 2.490000  3.564000       3.129000  
1 1 1 19 16 30 o 12.26000 2.825000  10.53000 4.268000  13.99000 3.703000  -3.457000      5.650000  
1 1 1 19 16 31 o 35.22000 1.592000  32.22000 2.580000  38.22000 1.864000  -6.001000      3.184000  
1 1 1 19 16 32 o 11.01000 2.075000  7.643000 3.634000  14.38000 2.006000  -6.736000      4.151000  
1 1 1 19 16 33 o 12.12000 2.711000  13.90000 4.675000  10.33000 2.748000  3.578000       5.423000  
1 1 1 19 16 34 o 8.526000 2.354000  8.866000 3.953000  8.187000 2.558000  0.6796000      4.709000  
1 1 1 19 16 35 o 11.76000 2.152000  ?        ?         11.76000 2.152000  ?              ?         
1 1 1 19 16 36 o 9.554000 2.821000  ?        ?         9.554000 2.821000  ?              ?         
1 1 1 19 16 37 o 7.117000 2.807000  ?        ?         7.117000 2.807000  ?              ?         
1 1 1 19 16 38 o 16.93000 2.020000  ?        ?         16.93000 2.020000  ?              ?         
1 1 1 19 16 39 o 19.31000 2.049000  ?        ?         19.31000 2.049000  ?              ?         
1 1 1 19 16 40 o 8.235000 3.140000  ?        ?         8.235000 3.140000  ?              ?         
1 1 1 19 16 41 o 5.618000 2.620000  ?        ?         5.618000 2.620000  ?              ?         
1 1 1 19 16 42 o 19.52000 2.149000  ?        ?         19.52000 2.149000  ?              ?         
1 1 1 19 17 0  o 18.15000 1.488000  18.15000 1.488000  18.15000 1.488000  0.000000       0.000000  
1 1 1 19 17 1  o 24.92000 0.7775000 24.53000 1.160000  25.31000 1.035000  -0.7802000     1.555000  
1 1 1 19 17 2  o 36.90000 0.6416000 36.93000 0.9650000 36.88000 0.8458000 0.4604000E-01  1.283000  
1 1 1 19 17 3  o 15.92000 1.474000  14.85000 2.599000  16.98000 1.390000  -2.138000      2.947000  
1 1 1 19 17 4  o 9.356000 1.863000  11.30000 2.743000  7.417000 2.521000  3.880000       3.725000  
1 1 1 19 17 5  o 17.35000 1.127000  17.30000 1.790000  17.40000 1.371000  -0.9538000E-01 2.255000  
1 1 1 19 17 6  o 31.82000 0.7401000 32.08000 0.8857000 31.56000 1.186000  0.5267000      1.480000  
1 1 1 19 17 7  f 39.67000 0.6303000 39.24000 0.8367000 40.11000 0.9429000 -0.8745000     1.261000  
1 1 1 19 17 8  o 17.96000 1.250000  15.72000 1.979000  20.20000 1.528000  -4.480000      2.500000  
1 1 1 19 17 9  o 20.16000 0.9975000 21.56000 1.131000  18.76000 1.643000  2.802000       1.995000  
1 1 1 19 17 10 o 47.23000 0.6257000 46.98000 0.8360000 47.48000 0.9312000 -0.5025000     1.251000  
1 1 1 19 17 11 o 21.74000 0.9916000 20.04000 1.614000  23.44000 1.152000  -3.406000      1.983000  
1 1 1 19 17 12 o 21.46000 0.7695000 20.81000 0.9757000 22.11000 1.190000  -1.302000      1.539000  
1 1 1 19 17 13 o 19.75000 0.8250000 19.69000 1.031000  19.82000 1.288000  -0.1298000     1.650000  
1 1 1 19 17 14 o 16.91000 0.9808000 18.01000 1.129000  15.81000 1.604000  2.198000       1.962000  
1 1 1 19 17 15 o 40.92000 0.5880000 40.56000 0.7361000 41.29000 0.9171000 -0.7336000     1.176000  
1 1 1 19 17 16 o 22.67000 0.7602000 22.25000 0.9629000 23.09000 1.177000  -0.8459000     1.520000  
1 1 1 19 17 17 o 7.023000 1.745000  7.729000 2.419000  6.317000 2.515000  1.412000       3.489000  
1 1 1 19 17 18 o 23.33000 0.7488000 24.48000 0.9023000 22.18000 1.195000  2.300000       1.498000  
1 1 1 19 17 19 o 20.64000 0.8716000 20.18000 1.263000  21.10000 1.202000  -0.9158000     1.743000  
1 1 1 19 17 20 o 28.38000 0.7011000 28.40000 0.9790000 28.37000 1.004000  0.2736000E-01  1.402000  
1 1 1 19 17 21 o 20.93000 0.7849000 19.82000 1.049000  22.03000 1.168000  -2.209000      1.570000  
1 1 1 19 17 22 o 19.70000 0.8163000 19.05000 1.086000  20.35000 1.219000  -1.308000      1.633000  
1 1 1 19 17 23 o 15.77000 1.021000  16.34000 1.271000  15.19000 1.600000  1.157000       2.043000  
1 1 1 19 17 24 o 32.01000 0.6322000 32.47000 0.8039000 31.55000 0.9760000 0.9249000      1.264000  
1 1 1 19 17 25 o 43.98000 0.6262000 43.65000 0.8383000 44.31000 0.9306000 -0.6640000     1.252000  
1 1 1 19 17 26 o 34.46000 0.6729000 34.52000 0.9452000 34.41000 0.9578000 0.1056000      1.346000  
1 1 1 19 17 27 o 12.78000 1.693000  12.25000 2.766000  13.31000 1.953000  -1.058000      3.386000  
1 1 1 19 17 28 o 24.84000 0.9384000 23.48000 1.520000  26.20000 1.102000  -2.719000      1.877000  
1 1 1 19 17 29 o 14.83000 2.826000  16.15000 4.257000  13.52000 3.717000  2.633000       5.651000  
1 1 1 19 17 30 o 17.36000 2.571000  13.96000 4.427000  20.75000 2.616000  -6.791000      5.142000  
1 1 1 19 17 31 f 10.50000 2.882000  11.78000 4.443000  9.223000 3.672000  2.552000       5.764000  
1 1 1 19 17 32 o 8.027000 2.535000  7.976000 3.692000  8.079000 3.474000  -0.1035000     5.070000  
1 1 1 19 17 33 o 10.62000 2.548000  11.31000 4.365000  9.922000 2.631000  1.387000       5.097000  
1 1 1 19 17 34 o 9.257000 2.610000  10.90000 4.326000  7.616000 2.923000  3.282000       5.221000  
1 1 1 19 17 35 o 13.57000 2.478000  11.55000 4.474000  15.58000 2.133000  -4.032000      4.956000  
1 1 1 19 17 36 o 8.751000 3.045000  ?        ?         8.751000 3.045000  ?              ?         
1 1 1 19 17 37 o 16.62000 2.197000  ?        ?         16.62000 2.197000  ?              ?         
1 1 1 19 17 38 o 14.14000 2.653000  ?        ?         14.14000 2.653000  ?              ?         
1 1 1 19 17 39 o 5.437000 2.547000  ?        ?         5.437000 2.547000  ?              ?         
1 1 1 19 17 40 o 6.183000 2.815000  ?        ?         6.183000 2.815000  ?              ?         
1 1 1 19 17 41 o 10.67000 3.345000  ?        ?         10.67000 3.345000  ?              ?         
1 1 1 19 18 0  o 48.48000 0.9520000 48.48000 0.9520000 48.48000 0.9520000 0.000000       0.000000  
1 1 1 19 18 1  o 31.96000 0.8571000 32.41000 1.376000  31.50000 1.022000  0.9080000      1.714000  
1 1 1 19 18 2  o 29.25000 0.7993000 28.70000 1.215000  29.81000 1.039000  -1.105000      1.599000  
1 1 1 19 18 3  o 11.31000 1.712000  9.721000 2.873000  12.89000 1.861000  -3.171000      3.423000  
1 1 1 19 18 4  o 5.891000 1.770000  6.366000 2.689000  5.417000 2.304000  0.9494000      3.541000  
1 1 1 19 18 5  o 11.16000 1.563000  12.97000 1.753000  9.353000 2.589000  3.615000       3.127000  
1 1 1 19 18 6  o 10.67000 1.716000  10.96000 2.340000  10.38000 2.510000  0.5826000      3.432000  
1 1 1 19 18 7  o 41.82000 0.7010000 40.64000 0.8363000 43.00000 1.125000  -2.361000      1.402000  
1 1 1 19 18 8  o 16.23000 1.636000  22.74000 1.257000  9.715000 3.021000  13.02000       3.272000  
1 1 1 19 18 9  o 55.94000 0.7743000 55.91000 1.008000  55.98000 1.176000  -0.7236000E-01 1.549000  
1 1 1 19 18 10 o 32.04000 0.7926000 33.19000 0.9161000 30.90000 1.294000  2.295000       1.585000  
1 1 1 19 18 11 o 26.56000 0.6912000 26.00000 0.8660000 27.11000 1.078000  -1.107000      1.382000  
1 1 1 19 18 12 o 35.46000 0.6100000 35.45000 0.7636000 35.47000 0.9516000 -0.2444000E-01 1.220000  
1 1 1 19 18 13 o 44.41000 0.5946000 44.06000 0.7409000 44.76000 0.9302000 -0.6994000     1.189000  
1 1 1 19 18 14 f 12.46000 1.306000  10.88000 1.879000  14.04000 1.814000  -3.160000      2.612000  
1 1 1 19 18 15 o 15.67000 1.033000  16.16000 1.235000  15.18000 1.655000  0.9866000      2.065000  
1 1 1 19 18 16 o 20.24000 0.8088000 19.59000 1.044000  20.89000 1.236000  -1.302000      1.618000  
1 1 1 19 18 17 o 47.10000 0.5932000 46.34000 0.7407000 47.86000 0.9268000 -1.522000      1.186000  
1 1 1 19 18 18 o 37.27000 0.5958000 37.55000 0.7507000 36.99000 0.9253000 0.5545000      1.192000  
1 1 1 19 18 19 o 12.30000 1.295000  11.92000 1.707000  12.68000 1.947000  -0.7505000     2.589000  
1 1 1 19 18 20 o 18.73000 0.8611000 19.11000 1.069000  18.35000 1.351000  0.7590000      1.722000  
1 1 1 19 18 21 o 10.16000 1.519000  9.496000 2.083000  10.83000 2.212000  -1.335000      3.039000  
1 1 1 19 18 22 o 17.85000 0.9978000 18.83000 1.371000  16.87000 1.450000  1.958000       1.996000  
1 1 1 19 18 23 o 11.52000 1.654000  12.42000 2.373000  10.61000 2.306000  1.808000       3.309000  
1 1 1 19 18 24 o 22.29000 0.7966000 22.01000 1.072000  22.57000 1.178000  -0.5632000     1.593000  
1 1 1 19 18 25 o 26.47000 0.9099000 25.87000 1.474000  27.07000 1.068000  -1.198000      1.820000  
1 1 1 19 18 26 o 11.27000 1.848000  11.98000 2.856000  10.56000 2.346000  1.426000       3.696000  
1 1 1 19 18 27 o 24.44000 1.758000  22.90000 3.338000  25.98000 1.101000  -3.085000      3.515000  
1 1 1 19 18 28 o 9.383000 2.401000  8.990000 3.958000  9.775000 2.720000  -0.7855000     4.803000  
1 1 1 19 18 29 o 6.571000 2.206000  6.318000 3.120000  6.825000 3.120000  -0.5070000     4.413000  
1 1 1 19 18 30 o 18.21000 2.495000  18.35000 3.861000  18.08000 3.160000  0.2677000      4.989000  
1 1 1 19 18 31 o 17.84000 2.589000  14.78000 4.380000  20.91000 2.760000  -6.127000      5.177000  
1 1 1 19 18 32 o 13.72000 4.527000  13.72000 4.527000  ?        ?         ?              ?         
1 1 1 19 18 33 o 12.55000 4.557000  12.55000 4.557000  ?        ?         ?              ?         
1 1 1 19 18 34 o 21.43000 1.785000  ?        ?         21.43000 1.785000  ?              ?         
1 1 1 19 18 35 o 7.708000 2.948000  ?        ?         7.708000 2.948000  ?              ?         
1 1 1 19 18 36 o 33.18000 1.489000  ?        ?         33.18000 1.489000  ?              ?         
1 1 1 19 18 37 o 7.555000 2.995000  ?        ?         7.555000 2.995000  ?              ?         
1 1 1 19 18 38 o 18.37000 2.053000  ?        ?         18.37000 2.053000  ?              ?         
1 1 1 19 18 39 o 16.31000 2.506000  ?        ?         16.31000 2.506000  ?              ?         
1 1 1 19 19 0  f 21.80000 1.923000  21.80000 1.923000  21.80000 1.923000  0.000000       0.000000  
1 1 1 19 19 1  f 42.34000 0.7096000 42.67000 1.034000  42.02000 0.9719000 0.6527000      1.419000  
1 1 1 19 19 2  o 17.71000 1.324000  19.45000 1.629000  15.98000 2.087000  3.466000       2.648000  
1 1 1 19 19 3  o 15.03000 1.513000  13.86000 2.303000  16.21000 1.963000  -2.351000      3.026000  
1 1 1 19 19 4  o 34.66000 0.7367000 34.43000 0.8713000 34.89000 1.188000  -0.4569000     1.473000  
1 1 1 19 19 5  o 23.44000 0.9188000 24.04000 1.079000  22.83000 1.488000  1.209000       1.838000  
1 1 1 19 19 6  o 10.17000 1.840000  10.32000 2.314000  10.02000 2.861000  0.3038000      3.680000  
1 1 1 19 19 7  o 17.55000 1.062000  17.91000 1.354000  17.19000 1.636000  0.7252000      2.124000  
1 1 1 19 19 8  o 7.134000 1.704000  8.167000 2.294000  6.101000 2.521000  2.067000       3.408000  
1 1 1 19 19 9  o 39.90000 0.6733000 39.43000 0.9706000 40.36000 0.9334000 -0.9279000     1.347000  
1 1 1 19 19 10 o 18.23000 0.9334000 17.79000 1.176000  18.67000 1.450000  -0.8844000     1.867000  
1 1 1 19 19 11 o 9.630000 1.550000  6.258000 2.318000  13.00000 2.058000  -6.745000      3.100000  
1 1 1 19 19 12 o 31.25000 0.6944000 30.72000 0.7925000 31.77000 1.140000  -1.046000      1.389000  
1 1 1 19 19 13 o 30.79000 0.6431000 31.51000 0.7808000 30.07000 1.022000  1.434000       1.286000  
1 1 1 19 19 14 o 23.58000 0.7308000 23.28000 0.9152000 23.88000 1.140000  -0.5961000     1.462000  
1 1 1 19 19 15 f 23.19000 0.7353000 21.88000 0.9662000 24.49000 1.109000  -2.610000      1.471000  
1 1 1 19 19 16 o 29.00000 0.6486000 29.18000 0.8063000 28.82000 1.016000  0.3601000      1.297000  
1 1 1 19 19 17 o 32.64000 0.6201000 32.34000 0.7791000 32.93000 0.9651000 -0.5892000     1.240000  
1 1 1 19 19 18 o 18.89000 0.8787000 18.51000 1.118000  19.27000 1.356000  -0.7639000     1.757000  
1 1 1 19 19 19 o 24.95000 0.6924000 24.62000 0.8835000 25.29000 1.066000  -0.6690000     1.385000  
1 1 1 19 19 20 o 11.76000 1.403000  12.62000 1.622000  10.90000 2.288000  1.722000       2.805000  
1 1 1 19 19 21 f 21.83000 0.7816000 21.08000 1.031000  22.57000 1.175000  -1.498000      1.563000  
1 1 1 19 19 22 o 20.79000 0.8468000 20.61000 1.150000  20.97000 1.244000  -0.3652000     1.694000  
1 1 1 19 19 23 o 19.15000 0.8704000 19.26000 1.123000  19.03000 1.330000  0.2299000      1.741000  
1 1 1 19 19 24 o 24.46000 0.9575000 24.05000 1.557000  24.88000 1.115000  -0.8293000     1.915000  
1 1 1 19 19 25 o 17.84000 1.270000  15.98000 2.181000  19.71000 1.304000  -3.733000      2.541000  
1 1 1 19 19 26 o 12.80000 2.341000  11.18000 4.343000  14.42000 1.753000  -3.236000      4.683000  
1 1 1 19 19 27 o 11.14000 2.509000  10.90000 4.285000  11.38000 2.613000  -0.4726000     5.019000  
1 1 1 19 19 28 o 16.40000 2.347000  16.14000 4.309000  16.67000 1.862000  -0.5347000     4.694000  
1 1 1 19 19 29 o 5.993000 2.073000  7.510000 3.538000  4.477000 2.162000  3.033000       4.146000  
1 1 1 19 19 30 o 12.01000 4.392000  12.01000 4.392000  ?        ?         ?              ?         
1 1 1 19 19 31 o 14.24000 4.476000  14.24000 4.476000  ?        ?         ?              ?         
1 1 1 19 19 34 o 13.78000 2.510000  ?        ?         13.78000 2.510000  ?              ?         
1 1 1 19 19 35 o 17.61000 2.073000  ?        ?         17.61000 2.073000  ?              ?         
1 1 1 19 19 36 o 18.16000 2.022000  ?        ?         18.16000 2.022000  ?              ?         
1 1 1 19 19 37 o 21.30000 1.772000  ?        ?         21.30000 1.772000  ?              ?         
1 1 1 19 20 0  o 31.86000 1.460000  31.86000 1.460000  31.86000 1.460000  0.000000       0.000000  
1 1 1 19 20 1  o 64.89000 0.9563000 66.01000 1.360000  63.77000 1.344000  2.241000       1.913000  
1 1 1 19 20 2  o 34.23000 1.324000  34.23000 1.324000  ?        ?         ?              ?         
1 1 1 19 20 3  o 30.13000 0.7866000 31.01000 0.9261000 29.25000 1.272000  1.752000       1.573000  
1 1 1 19 20 4  o 11.35000 1.866000  13.67000 1.774000  9.036000 3.283000  4.630000       3.732000  
1 1 1 19 20 5  o 18.39000 1.152000  19.44000 1.239000  17.34000 1.942000  2.103000       2.304000  
1 1 1 19 20 6  o 27.12000 0.9600000 26.97000 0.9633000 27.26000 1.661000  -0.2958000     1.920000  
1 1 1 19 20 7  o 16.32000 1.004000  15.41000 1.289000  17.23000 1.539000  -1.819000      2.007000  
1 1 1 19 20 8  o 9.796000 1.602000  10.59000 1.871000  9.001000 2.601000  1.590000       3.204000  
1 1 1 19 20 9  o 20.03000 0.8353000 20.78000 0.9768000 19.29000 1.355000  1.483000       1.671000  
1 1 1 19 20 10 o 20.79000 0.8197000 21.25000 0.9948000 20.32000 1.303000  0.9299000      1.639000  
1 1 1 19 20 11 o 26.48000 0.6877000 26.79000 0.8358000 26.17000 1.092000  0.6153000      1.375000  
1 1 1 19 20 12 o 30.75000 0.7127000 30.36000 1.023000  31.14000 0.9924000 -0.7819000     1.425000  
1 1 1 19 20 13 o 31.73000 0.6495000 31.95000 0.8440000 31.51000 0.9874000 0.4407000      1.299000  
1 1 1 19 20 14 o 9.235000 1.645000  10.02000 1.978000  8.447000 2.629000  1.575000       3.290000  
1 1 1 19 20 15 o 8.769000 1.778000  8.879000 2.173000  8.659000 2.814000  0.2200000      3.556000  
1 1 1 19 20 16 o 16.97000 1.070000  17.15000 1.202000  16.79000 1.771000  0.3635000      2.140000  
1 1 1 19 20 17 o 21.83000 0.7854000 21.89000 0.9941000 21.77000 1.216000  0.1201000      1.571000  
1 1 1 19 20 18 f 29.42000 0.6632000 29.07000 0.8443000 29.78000 1.023000  -0.7023000     1.326000  
1 1 1 19 20 19 o 39.46000 0.6012000 39.64000 0.7568000 39.29000 0.9343000 0.3501000      1.202000  
1 1 1 19 20 20 o 27.85000 0.6857000 26.87000 0.8900000 28.83000 1.043000  -1.961000      1.371000  
1 1 1 19 20 21 o 28.18000 0.6937000 27.81000 0.9192000 28.54000 1.039000  -0.7277000     1.387000  
1 1 1 19 20 22 o 16.03000 1.072000  16.60000 1.378000  15.46000 1.644000  1.147000       2.145000  
1 1 1 19 20 23 o 23.76000 0.9705000 23.09000 1.596000  24.42000 1.105000  -1.328000      1.941000  
1 1 1 19 20 24 o 17.53000 1.260000  17.52000 2.071000  17.53000 1.437000  -0.1472000E-01 2.521000  
1 1 1 19 20 25 o 22.14000 2.109000  18.96000 4.065000  25.33000 1.124000  -6.368000      4.217000  
1 1 1 19 20 26 o 19.46000 2.357000  16.21000 4.490000  22.70000 1.434000  -6.486000      4.714000  
1 1 1 19 20 27 o 11.76000 2.610000  10.19000 4.315000  13.34000 2.938000  -3.153000      5.220000  
1 1 1 19 20 28 o 8.963000 2.509000  8.544000 3.918000  9.382000 3.134000  -0.8379000     5.017000  
1 1 1 19 20 29 o 9.773000 2.256000  7.662000 3.562000  11.88000 2.771000  -4.222000      4.513000  
1 1 1 19 20 35 o 8.766000 3.067000  ?        ?         8.766000 3.067000  ?              ?         
1 1 1 19 21 0  o 12.56000 3.389000  12.56000 3.389000  12.56000 3.389000  0.000000       0.000000  
1 1 1 19 21 1  o 16.02000 1.450000  15.26000 1.741000  16.77000 2.318000  -1.510000      2.899000  
1 1 1 19 21 2  o 44.12000 0.9590000 44.41000 0.8345000 43.83000 1.727000  0.5813000      1.918000  
1 1 1 19 21 3  o 36.76000 1.003000  36.36000 0.8631000 37.15000 1.810000  -0.7941000     2.005000  
1 1 1 19 21 4  f 32.76000 0.9018000 34.16000 0.8754000 31.37000 1.577000  2.793000       1.804000  
1 1 1 19 21 5  o 26.78000 0.8024000 27.31000 0.8258000 26.24000 1.376000  1.072000       1.605000  
1 1 1 19 21 6  o 26.56000 0.7841000 25.93000 0.8512000 27.19000 1.317000  -1.260000      1.568000  
1 1 1 19 21 7  o 7.857000 1.854000  6.964000 2.322000  8.750000 2.891000  -1.786000      3.708000  
1 1 1 19 21 8  o 23.20000 0.8840000 24.68000 0.8721000 21.73000 1.538000  2.958000       1.768000  
1 1 1 19 21 9  o 33.49000 0.6248000 34.12000 0.7526000 32.87000 0.9974000 1.245000       1.250000  
1 1 1 19 21 10 o 15.15000 1.079000  14.98000 1.331000  15.32000 1.697000  -0.3329000     2.157000  
1 1 1 19 21 11 o 7.079000 1.763000  6.435000 2.303000  7.722000 2.669000  -1.287000      3.525000  
1 1 1 19 21 12 o 7.612000 1.504000  10.14000 1.951000  5.079000 2.290000  5.065000       3.009000  
1 1 1 19 21 13 o 50.58000 0.6056000 50.12000 0.7495000 51.04000 0.9515000 -0.9252000     1.211000  
1 1 1 19 21 14 o 14.72000 1.543000  9.519000 2.557000  19.91000 1.727000  -10.40000      3.086000  
1 1 1 19 21 15 f 39.48000 0.6847000 39.10000 0.9957000 39.85000 0.9401000 -0.7460000     1.369000  
1 1 1 19 21 16 o 42.42000 0.6259000 41.47000 0.8343000 43.36000 0.9332000 -1.896000      1.252000  
1 1 1 19 21 17 o 24.78000 0.7453000 25.50000 0.9157000 24.06000 1.176000  1.438000       1.491000  
1 1 1 19 21 18 o 17.03000 0.9932000 16.46000 1.287000  17.60000 1.513000  -1.144000      1.986000  
1 1 1 19 21 19 o 29.67000 0.7357000 29.80000 0.8278000 29.54000 1.217000  0.2538000      1.471000  
1 1 1 19 21 20 o 8.799000 1.736000  8.292000 2.354000  9.305000 2.553000  -1.013000      3.473000  
1 1 1 19 21 21 o 25.14000 0.7857000 25.83000 1.084000  24.46000 1.138000  1.368000       1.571000  
1 1 1 19 21 22 f 28.41000 0.8877000 27.79000 1.440000  29.03000 1.039000  -1.239000      1.775000  
1 1 1 19 21 23 o 20.66000 2.188000  17.76000 4.206000  23.56000 1.204000  -5.793000      4.375000  
1 1 1 19 21 24 o 13.33000 2.589000  14.41000 4.519000  12.24000 2.528000  2.167000       5.178000  
1 1 1 19 21 25 o 10.24000 2.708000  10.50000 4.325000  9.984000 3.261000  0.5154000      5.417000  
1 1 1 19 21 26 o 11.24000 2.782000  13.11000 4.620000  9.381000 3.100000  3.726000       5.563000  
1 1 1 19 21 27 o 21.28000 1.847000  ?        ?         21.28000 1.847000  ?              ?         
1 1 1 19 21 28 o 28.84000 1.705000  ?        ?         28.84000 1.705000  ?              ?         
1 1 1 19 21 29 o 30.25000 1.592000  ?        ?         30.25000 1.592000  ?              ?         
1 1 1 19 22 0  o 8.825000 3.127000  8.825000 3.127000  8.825000 3.127000  0.000000       0.000000  
1 1 1 19 22 1  o 13.90000 1.479000  13.02000 1.993000  14.77000 2.186000  -1.750000      2.958000  
1 1 1 19 22 2  o 16.38000 1.740000  16.10000 1.345000  16.65000 3.210000  -0.5456000     3.480000  
1 1 1 19 22 3  o 8.426000 2.056000  8.612000 2.196000  8.240000 3.477000  0.3715000      4.112000  
1 1 1 19 22 4  o 23.87000 0.9670000 24.96000 0.8757000 22.78000 1.724000  2.184000       1.934000  
1 1 1 19 22 5  o 14.88000 1.130000  14.82000 1.337000  14.93000 1.823000  -0.1066000     2.261000  
1 1 1 19 22 6  o 25.85000 0.7996000 26.39000 0.8562000 25.31000 1.351000  1.079000       1.599000  
1 1 1 19 22 7  o 17.03000 1.088000  16.32000 1.236000  17.74000 1.791000  -1.416000      2.176000  
1 1 1 19 22 8  o 15.49000 1.182000  14.97000 1.309000  16.01000 1.969000  -1.040000      2.364000  
1 1 1 19 22 9  f 16.10000 1.260000  17.76000 1.124000  14.43000 2.255000  3.334000       2.520000  
1 1 1 19 22 10 o 29.11000 0.7585000 29.39000 0.8042000 28.83000 1.286000  0.5636000      1.517000  
1 1 1 19 22 11 o 17.92000 1.080000  18.24000 1.128000  17.59000 1.841000  0.6422000      2.159000  
1 1 1 19 22 12 o 26.02000 0.7023000 26.00000 0.8623000 26.04000 1.109000  -0.4578000E-01 1.405000  
1 1 1 19 22 13 o 42.23000 0.6006000 42.00000 0.7410000 42.47000 0.9454000 -0.4709000     1.201000  
1 1 1 19 22 14 f 16.47000 1.016000  15.38000 1.331000  17.55000 1.535000  -2.175000      2.032000  
1 1 1 19 22 15 o 7.430000 1.784000  6.551000 2.349000  8.309000 2.686000  -1.758000      3.568000  
1 1 1 19 22 16 o 6.673000 1.709000  7.533000 2.356000  5.814000 2.475000  1.719000       3.417000  
1 1 1 19 22 17 f 40.02000 0.6046000 39.22000 0.7596000 40.83000 0.9409000 -1.613000      1.209000  
1 1 1 19 22 18 o 7.088000 1.860000  6.281000 2.591000  7.895000 2.670000  -1.614000      3.720000  
1 1 1 19 22 19 o 14.44000 1.330000  14.08000 2.005000  14.81000 1.748000  -0.7268000     2.661000  
1 1 1 19 22 20 o 5.403000 1.712000  5.421000 2.470000  5.384000 2.370000  0.3718000E-01  3.423000  
1 1 1 19 22 21 o 7.946000 2.048000  7.789000 3.064000  8.103000 2.718000  -0.3133000     4.096000  
1 1 1 19 22 22 o 13.20000 2.582000  17.30000 4.264000  9.095000 2.914000  8.209000       5.165000  
1 1 1 19 22 23 o 16.17000 2.588000  14.53000 4.683000  17.82000 2.204000  -3.290000      5.175000  
1 1 1 19 22 24 o 13.49000 2.553000  11.21000 4.501000  15.77000 2.412000  -4.563000      5.106000  
1 1 1 19 22 25 o 19.06000 2.082000  ?        ?         19.06000 2.082000  ?              ?         
1 1 1 19 22 26 o 24.52000 1.892000  ?        ?         24.52000 1.892000  ?              ?         
1 1 1 19 22 27 o 9.650000 3.408000  ?        ?         9.650000 3.408000  ?              ?         
1 1 1 19 22 28 o 21.16000 2.119000  ?        ?         21.16000 2.119000  ?              ?         
1 1 1 19 22 29 o 6.062000 2.769000  ?        ?         6.062000 2.769000  ?              ?         
1 1 1 19 22 30 o 9.626000 3.246000  ?        ?         9.626000 3.246000  ?              ?         
1 1 1 19 23 0  o 7.689000 3.062000  7.689000 3.062000  7.689000 3.062000  0.000000       0.000000  
1 1 1 19 23 1  o 27.45000 0.8139000 27.18000 1.000000  27.72000 1.284000  -0.5484000     1.628000  
1 1 1 19 23 2  o 10.52000 1.751000  11.04000 2.008000  10.00000 2.870000  1.041000       3.503000  
1 1 1 19 23 3  o 27.17000 0.8861000 27.06000 0.9158000 27.28000 1.517000  -0.2233000     1.772000  
1 1 1 19 23 4  o 21.15000 1.056000  20.08000 1.130000  22.22000 1.783000  -2.139000      2.111000  
1 1 1 19 23 5  o 9.221000 1.957000  7.539000 2.349000  10.90000 3.130000  -3.366000      3.913000  
1 1 1 19 23 6  o 7.563000 1.945000  6.841000 2.346000  8.284000 3.102000  -1.443000      3.889000  
1 1 1 19 23 7  f 9.513000 1.676000  7.983000 2.285000  11.04000 2.451000  -3.060000      3.352000  
1 1 1 19 23 8  o 9.059000 1.819000  9.325000 2.126000  8.794000 2.951000  0.5304000      3.637000  
1 1 1 19 23 9  o 6.017000 1.769000  5.340000 2.197000  6.693000 2.774000  -1.353000      3.539000  
1 1 1 19 23 10 o 8.437000 1.815000  9.118000 2.141000  7.757000 2.931000  1.361000       3.630000  
1 1 1 19 23 11 o 19.84000 1.035000  20.36000 1.035000  19.32000 1.793000  1.047000       2.070000  
1 1 1 19 23 12 o 24.17000 0.8559000 23.79000 0.9231000 24.56000 1.442000  -0.7738000     1.712000  
1 1 1 19 23 13 o 10.03000 1.808000  10.03000 2.061000  10.02000 2.971000  0.1471000E-01  3.615000  
1 1 1 19 23 14 o 10.14000 1.610000  9.455000 2.097000  10.82000 2.444000  -1.363000      3.220000  
1 1 1 19 23 15 o 15.85000 1.048000  15.73000 1.293000  15.98000 1.649000  -0.2510000     2.095000  
1 1 1 19 23 16 o 6.205000 1.634000  4.195000 1.944000  8.215000 2.628000  -4.021000      3.269000  
1 1 1 19 23 17 o 7.453000 1.613000  9.624000 2.202000  5.283000 2.357000  4.341000       3.225000  
1 1 1 19 23 18 o 10.48000 1.733000  8.491000 2.625000  12.46000 2.264000  -3.970000      3.467000  
1 1 1 19 23 19 o 28.61000 0.9138000 28.04000 1.459000  29.17000 1.101000  -1.121000      1.828000  
1 1 1 19 23 20 o 22.37000 1.576000  ?        ?         22.37000 1.576000  ?              ?         
1 1 1 19 23 21 o 10.65000 2.681000  12.91000 4.485000  8.384000 2.938000  4.523000       5.362000  
1 1 1 19 23 22 o 8.403000 3.162000  ?        ?         8.403000 3.162000  ?              ?         
1 1 1 19 23 23 o 26.94000 1.723000  ?        ?         26.94000 1.723000  ?              ?         
1 1 1 19 23 24 o 32.17000 1.682000  ?        ?         32.17000 1.682000  ?              ?         
1 1 1 19 23 25 o 7.956000 3.266000  ?        ?         7.956000 3.266000  ?              ?         
1 1 1 19 23 26 o 25.72000 1.902000  ?        ?         25.72000 1.902000  ?              ?         
1 1 1 19 23 27 o 12.42000 3.365000  ?        ?         12.42000 3.365000  ?              ?         
1 1 1 19 23 28 o 11.38000 3.333000  ?        ?         11.38000 3.333000  ?              ?         
1 1 1 19 24 0  o 18.03000 1.384000  18.03000 1.384000  18.03000 1.384000  0.000000       0.000000  
1 1 1 19 24 1  o 7.839000 1.767000  7.832000 2.556000  7.847000 2.440000  -0.1505000E-01 3.534000  
1 1 1 19 24 2  o 6.910000 1.763000  7.118000 2.525000  6.701000 2.462000  0.4175000      3.527000  
1 1 1 19 24 3  o 17.24000 1.034000  16.62000 1.338000  17.85000 1.576000  -1.231000      2.068000  
1 1 1 19 24 4  o 26.32000 0.9080000 26.61000 0.9306000 26.02000 1.559000  0.5984000      1.816000  
1 1 1 19 24 5  o 27.34000 0.8639000 26.78000 0.9318000 27.90000 1.455000  -1.124000      1.728000  
1 1 1 19 24 6  o 28.32000 0.8103000 26.97000 0.8759000 29.66000 1.364000  -2.692000      1.621000  
1 1 1 19 24 7  o 14.10000 1.416000  13.31000 1.519000  14.89000 2.390000  -1.574000      2.832000  
1 1 1 19 24 8  o 24.05000 0.7692000 24.10000 0.9247000 24.00000 1.229000  0.1051000      1.538000  
1 1 1 19 24 9  o 10.37000 1.594000  10.52000 1.932000  10.23000 2.536000  0.2853000      3.189000  
1 1 1 19 24 10 o 16.99000 1.120000  16.56000 1.252000  17.42000 1.856000  -0.8597000     2.239000  
1 1 1 19 24 11 o 9.028000 1.815000  9.605000 2.168000  8.452000 2.911000  1.153000       3.630000  
1 1 1 19 24 12 o 24.20000 0.8636000 24.50000 0.9235000 23.90000 1.460000  0.6065000      1.727000  
1 1 1 19 24 13 o 25.56000 0.8465000 25.09000 0.9286000 26.03000 1.416000  -0.9411000     1.693000  
1 1 1 19 24 14 f 39.47000 0.7247000 39.21000 0.7806000 39.74000 1.221000  -0.5367000     1.449000  
1 1 1 19 24 15 o 28.81000 0.8152000 28.02000 0.8755000 29.60000 1.375000  -1.581000      1.630000  
1 1 1 19 24 16 o 35.59000 0.6428000 35.72000 0.7844000 35.45000 1.018000  0.2712000      1.286000  
1 1 1 19 24 17 f 28.80000 0.8429000 28.83000 0.9366000 28.77000 1.402000  0.6728000E-01  1.686000  
1 1 1 19 24 18 o 9.585000 2.134000  8.828000 3.089000  10.34000 2.944000  -1.515000      4.268000  
1 1 1 19 24 19 o 13.48000 2.397000  10.95000 4.345000  16.02000 2.023000  -5.071000      4.793000  
1 1 1 19 24 20 o 7.060000 2.273000  8.256000 3.635000  5.865000 2.732000  2.391000       4.547000  
1 1 1 19 24 21 o 31.88000 1.754000  ?        ?         31.88000 1.754000  ?              ?         
1 1 1 19 24 22 f 7.436000 3.188000  ?        ?         7.436000 3.188000  ?              ?         
1 1 1 19 24 23 o 11.02000 3.478000  ?        ?         11.02000 3.478000  ?              ?         
1 1 1 19 24 24 o 9.211000 3.463000  ?        ?         9.211000 3.463000  ?              ?         
1 1 1 19 24 25 o 11.13000 3.374000  ?        ?         11.13000 3.374000  ?              ?         
1 1 1 19 24 26 o 19.32000 2.402000  ?        ?         19.32000 2.402000  ?              ?         
1 1 1 19 25 0  o 29.81000 1.073000  29.81000 1.073000  29.81000 1.073000  0.000000       0.000000  
1 1 1 19 25 1  o 34.57000 0.6287000 34.69000 0.9355000 34.45000 0.8403000 0.2373000      1.257000  
1 1 1 19 25 2  o 17.25000 1.188000  15.30000 2.055000  19.19000 1.194000  -3.886000      2.376000  
1 1 1 19 25 3  o 17.87000 0.9284000 18.83000 1.295000  16.91000 1.331000  1.921000       1.857000  
1 1 1 19 25 4  o 20.00000 0.8580000 19.87000 1.250000  20.13000 1.175000  -0.2659000     1.716000  
1 1 1 19 25 5  o 12.71000 1.372000  11.70000 1.894000  13.73000 1.985000  -2.037000      2.744000  
1 1 1 19 25 6  o 19.58000 1.110000  21.00000 1.103000  18.15000 1.926000  2.851000       2.219000  
1 1 1 19 25 7  o 9.352000 1.922000  8.895000 2.339000  9.810000 3.050000  -0.9153000     3.843000  
1 1 1 19 25 8  f 6.094000 1.820000  5.523000 2.269000  6.666000 2.847000  -1.143000      3.641000  
1 1 1 19 25 9  o 16.66000 1.040000  16.45000 1.312000  16.86000 1.614000  -0.4087000     2.080000  
1 1 1 19 25 10 o 13.19000 1.334000  13.08000 1.614000  13.29000 2.125000  -0.2167000     2.668000  
1 1 1 19 25 11 o 26.86000 0.7310000 26.10000 0.9047000 27.62000 1.148000  -1.521000      1.462000  
1 1 1 19 25 12 o 8.315000 1.853000  9.077000 2.261000  7.552000 2.937000  1.525000       3.707000  
1 1 1 19 25 13 o 8.787000 1.891000  8.717000 2.277000  8.857000 3.018000  -0.1409000     3.781000  
1 1 1 19 25 14 o 10.23000 2.245000  9.224000 2.258000  11.24000 3.881000  -2.020000      4.490000  
1 1 1 19 25 15 o 29.17000 1.158000  29.42000 0.9383000 28.92000 2.117000  0.4999000      2.315000  
1 1 1 19 25 16 f 27.01000 1.260000  26.63000 1.295000  27.40000 2.162000  -0.7721000     2.520000  
1 1 1 19 25 17 o 18.42000 1.822000  20.06000 1.712000  16.78000 3.216000  3.279000       3.643000  
1 1 1 19 25 18 o 16.24000 2.284000  ?        ?         16.24000 2.284000  ?              ?         
1 1 1 19 25 19 o 36.18000 1.737000  ?        ?         36.18000 1.737000  ?              ?         
1 1 1 19 25 20 o 22.37000 2.280000  ?        ?         22.37000 2.280000  ?              ?         
1 1 1 19 25 21 o 12.06000 3.565000  ?        ?         12.06000 3.565000  ?              ?         
1 1 1 19 25 22 o 10.30000 3.525000  ?        ?         10.30000 3.525000  ?              ?         
1 1 1 19 25 23 o 13.79000 3.171000  ?        ?         13.79000 3.171000  ?              ?         
1 1 1 19 26 0  o 25.83000 0.9915000 25.83000 0.9915000 25.83000 0.9915000 0.000000       0.000000  
1 1 1 19 26 1  o 11.72000 1.383000  11.86000 1.976000  11.58000 1.937000  0.2781000      2.767000  
1 1 1 19 26 2  o 18.36000 0.8984000 18.04000 1.311000  18.69000 1.229000  -0.6520000     1.797000  
1 1 1 19 26 3  o 16.69000 1.025000  17.13000 1.475000  16.24000 1.425000  0.8915000      2.051000  
1 1 1 19 26 4  o 20.06000 0.8744000 19.65000 1.302000  20.48000 1.168000  -0.8289000     1.749000  
1 1 1 19 26 5  o 26.82000 0.7119000 27.65000 1.034000  25.99000 0.9792000 1.659000       1.424000  
1 1 1 19 26 6  o 26.47000 0.6831000 26.78000 0.9621000 26.15000 0.9699000 0.6324000      1.366000  
1 1 1 19 26 7  o 12.89000 1.620000  13.47000 1.682000  12.31000 2.770000  1.166000       3.240000  
1 1 1 19 26 8  o 7.298000 1.846000  8.101000 2.420000  6.496000 2.789000  1.605000       3.693000  
1 1 1 19 26 9  o 17.77000 1.159000  17.99000 1.249000  17.54000 1.953000  0.4485000      2.318000  
1 1 1 19 26 10 o 11.92000 1.451000  12.91000 1.741000  10.92000 2.321000  1.990000       2.901000  
1 1 1 19 26 11 o 7.527000 1.867000  7.989000 2.390000  7.065000 2.870000  0.9244000      3.735000  
1 1 1 19 26 12 o 24.35000 0.8929000 24.69000 0.9523000 24.02000 1.511000  0.6713000      1.786000  
1 1 1 19 26 13 o 20.30000 1.424000  20.68000 1.208000  19.91000 2.579000  0.7658000      2.848000  
1 1 1 19 26 14 o 7.760000 2.092000  7.833000 2.590000  7.686000 3.287000  0.1461000      4.184000  
1 1 1 19 26 15 o 26.34000 1.319000  27.66000 1.359000  25.01000 2.260000  2.657000       2.637000  
1 1 1 19 26 16 o 19.07000 2.156000  17.45000 3.346000  20.69000 2.719000  -3.247000      4.311000  
1 1 1 19 26 17 o 26.84000 1.584000  24.37000 2.448000  29.32000 2.011000  -4.952000      3.168000  
1 1 1 19 26 20 o 13.30000 3.384000  ?        ?         13.30000 3.384000  ?              ?         
1 1 1 19 26 21 o 10.90000 3.578000  ?        ?         10.90000 3.578000  ?              ?         
1 1 1 19 27 0  o 4.354000 2.635000  4.354000 2.635000  4.354000 2.635000  0.000000       0.000000  
1 1 1 19 27 1  o 10.92000 1.449000  12.51000 1.794000  9.323000 2.275000  3.187000       2.897000  
1 1 1 19 27 2  o 20.16000 0.8107000 20.35000 1.166000  19.97000 1.127000  0.3740000      1.621000  
1 1 1 19 27 3  o 10.34000 1.580000  8.651000 2.594000  12.03000 1.805000  -3.375000      3.160000  
1 1 1 19 27 4  o 32.80000 0.6367000 32.98000 0.9524000 32.61000 0.8454000 0.3718000      1.273000  
1 1 1 19 27 5  o 11.05000 1.521000  10.55000 2.373000  11.54000 1.903000  -0.9897000     3.041000  
1 1 1 19 27 6  o 14.13000 1.159000  14.49000 1.726000  13.76000 1.546000  0.7340000      2.317000  
1 1 1 19 27 7  o 9.875000 1.552000  10.95000 2.046000  8.802000 2.334000  2.147000       3.103000  
1 1 1 19 27 8  o 9.865000 1.724000  10.13000 2.209000  9.601000 2.648000  0.5293000      3.448000  
1 1 1 19 27 9  o 25.69000 0.8830000 27.28000 0.9444000 24.09000 1.492000  3.189000       1.766000  
1 1 1 19 27 10 o 20.51000 1.021000  19.97000 1.187000  21.04000 1.663000  -1.077000      2.043000  
1 1 1 19 27 11 o 10.06000 1.881000  9.745000 2.271000  10.38000 2.999000  -0.6307000     3.762000  
1 1 1 19 27 12 o 27.48000 0.8833000 27.85000 1.040000  27.11000 1.428000  0.7425000      1.767000  
1 1 1 19 27 13 o 18.96000 1.332000  18.02000 1.932000  19.90000 1.834000  -1.883000      2.664000  
1 1 1 19 27 14 o 11.82000 2.383000  11.52000 3.827000  12.12000 2.840000  -0.6067000     4.766000  
1 1 1 19 27 15 o 7.822000 2.392000  7.264000 3.297000  8.379000 3.467000  -1.115000      4.785000  
1 1 1 19 27 16 o 8.424000 3.565000  8.424000 3.565000  ?        ?         ?              ?         
1 1 1 19 28 0  o 10.41000 2.370000  10.41000 2.370000  10.41000 2.370000  0.000000       0.000000  
1 1 1 19 28 1  o 12.00000 1.303000  12.58000 1.748000  11.41000 1.932000  1.172000       2.605000  
1 1 1 19 28 2  o 13.25000 1.203000  14.31000 1.535000  12.19000 1.853000  2.119000       2.406000  
1 1 1 19 28 3  o 10.22000 1.529000  8.737000 2.374000  11.70000 1.927000  -2.961000      3.058000  
1 1 1 19 28 4  o 32.05000 0.6108000 33.21000 0.8493000 30.88000 0.8779000 2.324000       1.222000  
1 1 1 19 28 5  o 18.49000 1.030000  18.45000 1.378000  18.53000 1.531000  -0.8259000E-01 2.059000  
1 1 1 19 28 6  o 22.96000 0.8617000 22.80000 1.171000  23.12000 1.264000  -0.3280000     1.723000  
1 1 1 19 28 7  o 21.18000 0.9397000 23.10000 1.137000  19.26000 1.497000  3.844000       1.879000  
1 1 1 19 28 8  o 13.72000 1.433000  14.38000 1.734000  13.06000 2.281000  1.315000       2.865000  
1 1 1 19 28 9  o 4.746000 1.549000  4.679000 2.112000  4.812000 2.265000  -0.1326000     3.097000  
1 1 1 19 28 10 o 12.05000 1.816000  12.03000 2.099000  12.08000 2.963000  -0.5595000E-01 3.631000  
1 1 1 19 28 11 o 5.512000 1.758000  5.166000 2.293000  5.859000 2.666000  -0.6929000     3.517000  
1 1 1 19 28 12 o 24.09000 1.084000  24.65000 1.505000  23.54000 1.562000  1.105000       2.169000  
1 1 1 19 28 13 f 12.10000 2.392000  10.94000 3.997000  13.26000 2.630000  -2.323000      4.785000  
1 1 1 19 28 14 o 25.10000 1.271000  ?        ?         25.10000 1.271000  ?              ?         
1 1 1 19 28 15 o 5.328000 2.487000  ?        ?         5.328000 2.487000  ?              ?         
1 1 1 19 29 0  o 14.42000 1.593000  14.42000 1.593000  14.42000 1.593000  0.000000       0.000000  
1 1 1 19 29 1  o 13.38000 1.293000  12.67000 1.719000  14.10000 1.931000  -1.437000      2.585000  
1 1 1 19 29 2  o 15.64000 1.140000  16.29000 1.352000  14.98000 1.835000  1.306000       2.279000  
1 1 1 19 29 3  o 27.47000 0.7272000 27.15000 0.9261000 27.78000 1.121000  -0.6369000     1.454000  
1 1 1 19 29 4  f 31.40000 0.6963000 31.75000 0.8774000 31.05000 1.081000  0.6976000      1.393000  
1 1 1 19 29 5  o 17.94000 1.076000  18.61000 1.274000  17.27000 1.735000  1.337000       2.153000  
1 1 1 19 29 6  o 25.52000 0.8278000 26.14000 1.061000  24.90000 1.271000  1.245000       1.656000  
1 1 1 19 29 7  o 9.413000 1.864000  8.076000 2.597000  10.75000 2.674000  -2.674000      3.727000  
1 1 1 19 29 8  o 6.682000 1.887000  6.810000 2.649000  6.555000 2.689000  0.2549000      3.774000  
1 1 1 19 29 9  o 14.48000 1.402000  14.40000 1.991000  14.56000 1.975000  -0.1653000     2.805000  
1 1 1 19 29 10 o 6.827000 1.955000  5.854000 2.749000  7.801000 2.781000  -1.947000      3.911000  
1 1 1 19 29 11 o 22.82000 1.338000  ?        ?         22.82000 1.338000  ?              ?         
1 1 1 19 29 12 o 20.49000 1.628000  ?        ?         20.49000 1.628000  ?              ?         
1 1 1 19 30 0  f 11.94000 2.458000  11.94000 2.458000  11.94000 2.458000  0.000000       0.000000  
1 1 1 19 30 1  o 15.89000 1.199000  15.21000 1.719000  16.56000 1.670000  -1.358000      2.397000  
1 1 1 19 30 2  o 15.96000 1.245000  17.27000 1.553000  14.66000 1.946000  2.605000       2.490000  
1 1 1 19 30 3  o 17.73000 1.110000  18.08000 1.473000  17.37000 1.661000  0.7100000      2.220000  
1 1 1 19 30 4  o 11.91000 1.639000  10.45000 2.485000  13.38000 2.139000  -2.935000      3.279000  
1 1 1 19 30 5  o 18.14000 1.102000  17.65000 1.544000  18.63000 1.574000  -0.9723000     2.204000  
1 1 1 19 30 6  o 9.598000 1.843000  11.30000 2.407000  7.892000 2.791000  3.412000       3.686000  
1 1 1 19 30 7  o 32.55000 1.015000  32.96000 1.706000  32.15000 1.098000  0.8062000      2.029000  
1 1 1 19 30 8  o 9.684000 1.953000  6.885000 3.080000  12.48000 2.403000  -5.597000      3.906000  
1 1 1 19 30 9  o 11.66000 2.066000  11.01000 3.417000  12.31000 2.323000  -1.304000      4.132000  
1 1 1 19 30 10 o 6.988000 3.172000  ?        ?         6.988000 3.172000  ?              ?         
1 1 1 19 30 11 o 14.00000 3.503000  ?        ?         14.00000 3.503000  ?              ?         
1 1 1 19 31 0  o 10.02000 3.020000  10.02000 3.020000  10.02000 3.020000  0.000000       0.000000  
1 1 1 19 31 1  o 6.623000 1.810000  5.394000 2.380000  7.852000 2.727000  -2.458000      3.619000  
1 1 1 19 31 2  f 12.85000 1.501000  12.40000 2.182000  13.29000 2.063000  -0.8860000     3.003000  
1 1 1 19 31 3  o 11.01000 1.869000  10.37000 2.956000  11.64000 2.287000  -1.270000      3.737000  
1 1 1 19 31 4  o 11.58000 1.782000  12.77000 2.551000  10.39000 2.489000  2.379000       3.564000  
1 1 1 19 31 5  o 6.216000 1.998000  7.524000 3.297000  4.908000 2.259000  2.616000       3.997000  
1 1 1 19 31 6  o 11.66000 2.555000  12.60000 3.640000  10.72000 3.587000  1.879000       5.111000  
1 1 1 19 31 7  o 12.61000 2.419000  15.69000 3.344000  9.530000 3.496000  6.158000       4.838000  
1 1 1 19 31 8  o 10.53000 3.553000  ?        ?         10.53000 3.553000  ?              ?         
1 1 1 19 31 9  o 20.57000 2.365000  ?        ?         20.57000 2.365000  ?              ?         
1 1 1 19 32 0  o 11.39000 4.653000  11.39000 4.653000  11.39000 4.653000  0.000000       0.000000  
1 1 1 19 32 1  o 21.14000 1.910000  19.10000 2.920000  23.19000 2.461000  -4.090000      3.819000  
1 1 1 19 32 2  o 11.02000 2.457000  8.499000 3.561000  13.54000 3.386000  -5.041000      4.914000  
1 1 1 19 32 3  o 6.906000 2.216000  6.842000 3.168000  6.970000 3.101000  -0.1280000     4.433000  
1 1 1 19 32 4  o 15.51000 2.304000  17.55000 3.030000  13.47000 3.472000  4.080000       4.608000  
1 1 1 19 32 5  o 13.99000 2.442000  13.68000 3.560000  14.30000 3.345000  -0.6202000     4.885000  
1 1 1 19 32 6  o 6.385000 2.958000  ?        ?         6.385000 2.958000  ?              ?         
1 1 1 19 32 7  o 8.803000 3.380000  ?        ?         8.803000 3.380000  ?              ?         
1 1 1 19 32 8  o 7.664000 3.212000  ?        ?         7.664000 3.212000  ?              ?         
1 1 1 20 0  1  o 79.89000 1.037000  79.89000 1.037000  79.89000 1.037000  0.000000       0.000000  
1 1 1 20 0  2  o 20.23000 1.662000  20.23000 1.662000  20.23000 1.662000  0.000000       0.000000  
1 1 1 20 0  3  o 12.39000 2.827000  12.39000 2.827000  12.39000 2.827000  0.000000       0.000000  
1 1 1 20 0  4  o 71.26000 0.9571000 71.26000 0.9571000 71.26000 0.9571000 0.000000       0.000000  
1 1 1 20 0  5  o 8.489000 3.629000  8.489000 3.629000  8.489000 3.629000  0.000000       0.000000  
1 1 1 20 0  6  o 9.831000 2.899000  9.831000 2.899000  9.831000 2.899000  0.000000       0.000000  
1 1 1 20 0  7  f 60.36000 0.8766000 60.36000 0.8766000 60.36000 0.8766000 0.000000       0.000000  
1 1 1 20 0  8  o 27.89000 1.276000  27.89000 1.276000  27.89000 1.276000  0.000000       0.000000  
1 1 1 20 0  9  o 34.44000 0.9560000 34.44000 0.9560000 34.44000 0.9560000 0.000000       0.000000  
1 1 1 20 0  10 o 85.04000 1.092000  85.04000 1.092000  85.04000 1.092000  0.000000       0.000000  
1 1 1 20 0  11 o 39.53000 1.135000  39.53000 1.135000  39.53000 1.135000  0.000000       0.000000  
1 1 1 20 0  12 o 78.32000 1.036000  78.32000 1.036000  78.32000 1.036000  0.000000       0.000000  
1 1 1 20 0  13 o 91.01000 1.344000  91.01000 1.344000  91.01000 1.344000  0.000000       0.000000  
1 1 1 20 0  15 o 42.47000 1.221000  42.47000 1.221000  42.47000 1.221000  0.000000       0.000000  
1 1 1 20 0  16 o 6.866000 3.730000  6.866000 3.730000  6.866000 3.730000  0.000000       0.000000  
1 1 1 20 0  17 o 17.62000 1.517000  17.62000 1.517000  17.62000 1.517000  0.000000       0.000000  
1 1 1 20 0  18 o 36.07000 0.8629000 36.07000 0.8629000 36.07000 0.8629000 0.000000       0.000000  
1 1 1 20 0  19 o 6.165000 3.039000  6.165000 3.039000  6.165000 3.039000  0.000000       0.000000  
1 1 1 20 0  20 o 32.27000 1.159000  32.27000 1.159000  32.27000 1.159000  0.000000       0.000000  
1 1 1 20 0  21 o 19.12000 1.623000  19.12000 1.623000  19.12000 1.623000  0.000000       0.000000  
1 1 1 20 0  22 o 27.54000 1.212000  27.54000 1.212000  27.54000 1.212000  0.000000       0.000000  
1 1 1 20 0  23 o 19.56000 1.376000  19.56000 1.376000  19.56000 1.376000  0.000000       0.000000  
1 1 1 20 0  24 o 16.59000 1.561000  16.59000 1.561000  16.59000 1.561000  0.000000       0.000000  
1 1 1 20 0  25 o 57.82000 0.8871000 57.82000 0.8871000 57.82000 0.8871000 0.000000       0.000000  
1 1 1 20 0  26 o 4.122000 2.583000  4.122000 2.583000  4.122000 2.583000  0.000000       0.000000  
1 1 1 20 0  27 o 21.45000 1.246000  21.45000 1.246000  21.45000 1.246000  0.000000       0.000000  
1 1 1 20 0  28 o 18.59000 1.298000  18.59000 1.298000  18.59000 1.298000  0.000000       0.000000  
1 1 1 20 0  29 o 36.86000 0.9801000 36.86000 0.9801000 36.86000 0.9801000 0.000000       0.000000  
1 1 1 20 0  30 o 37.93000 0.8134000 37.93000 0.8134000 37.93000 0.8134000 0.000000       0.000000  
1 1 1 20 0  31 o 6.889000 2.851000  6.889000 2.851000  6.889000 2.851000  0.000000       0.000000  
1 1 1 20 0  32 o 41.43000 0.8067000 41.43000 0.8067000 41.43000 0.8067000 0.000000       0.000000  
1 1 1 20 0  33 o 27.46000 0.8978000 27.46000 0.8978000 27.46000 0.8978000 0.000000       0.000000  
1 1 1 20 0  34 o 4.606000 2.669000  4.606000 2.669000  4.606000 2.669000  0.000000       0.000000  
1 1 1 20 0  35 o 2.832000 1.982000  2.832000 1.982000  2.832000 1.982000  0.000000       0.000000  
1 1 1 20 0  36 o 9.914000 3.311000  9.914000 3.311000  9.914000 3.311000  0.000000       0.000000  
1 1 1 20 0  37 o 37.49000 0.8429000 37.49000 0.8429000 37.49000 0.8429000 0.000000       0.000000  
1 1 1 20 0  38 o 9.899000 2.655000  9.899000 2.655000  9.899000 2.655000  0.000000       0.000000  
1 1 1 20 0  39 o 26.01000 1.372000  26.01000 1.372000  26.01000 1.372000  0.000000       0.000000  
1 1 1 20 0  40 o 4.476000 2.975000  4.476000 2.975000  4.476000 2.975000  0.000000       0.000000  
1 1 1 20 0  41 o 6.342000 3.893000  6.342000 3.893000  6.342000 3.893000  0.000000       0.000000  
1 1 1 20 1  0  o 47.05000 1.200000  47.05000 1.200000  47.05000 1.200000  0.000000       0.000000  
1 1 1 20 1  1  o 76.49000 0.7114000 76.27000 1.003000  76.72000 1.009000  -0.4539000     1.423000  
1 1 1 20 1  2  o 29.55000 0.9089000 29.48000 1.290000  29.63000 1.281000  -0.1476000     1.818000  
1 1 1 20 1  3  o 38.77000 0.6151000 39.70000 0.9229000 37.83000 0.8134000 1.872000       1.230000  
1 1 1 20 1  4  o 25.40000 0.7453000 26.52000 1.100000  24.27000 1.006000  2.254000       1.491000  
1 1 1 20 1  5  o 47.99000 0.5728000 47.64000 0.8121000 48.34000 0.8079000 -0.7040000     1.146000  
1 1 1 20 1  6  o 38.35000 0.5790000 37.58000 0.8261000 39.12000 0.8116000 -1.543000      1.158000  
1 1 1 20 1  7  o 24.38000 0.7078000 24.43000 1.002000  24.32000 1.000000  0.1046000      1.416000  
1 1 1 20 1  8  o 35.60000 0.5830000 35.37000 0.8264000 35.83000 0.8227000 -0.4591000     1.166000  
1 1 1 20 1  9  o 37.54000 0.5778000 38.19000 0.8127000 36.89000 0.8215000 1.301000       1.156000  
1 1 1 20 1  10 o 51.82000 0.5869000 52.34000 0.8327000 51.31000 0.8273000 1.023000       1.174000  
1 1 1 20 1  11 o 36.66000 0.6441000 35.56000 0.8614000 37.77000 0.9578000 -2.209000      1.288000  
1 1 1 20 1  12 o 77.92000 0.7913000 77.68000 1.202000  78.15000 1.030000  -0.4739000     1.583000  
1 1 1 20 1  13 o 80.29000 0.9212000 80.34000 1.512000  80.25000 1.052000  0.8804000E-01  1.842000  
1 1 1 20 1  14 o 52.69000 0.8043000 53.34000 1.257000  52.05000 1.003000  1.293000       1.609000  
1 1 1 20 1  15 f 29.47000 0.9992000 29.48000 1.412000  29.45000 1.414000  0.3434000E-01  1.998000  
1 1 1 20 1  16 o 12.10000 2.094000  11.27000 3.085000  12.92000 2.832000  -1.649000      4.187000  
1 1 1 20 1  17 o 16.55000 1.438000  17.43000 1.532000  15.66000 2.433000  1.779000       2.875000  
1 1 1 20 1  18 o 53.50000 0.6441000 55.03000 0.8551000 51.97000 0.9636000 3.061000       1.288000  
1 1 1 20 1  19 o 25.79000 0.8339000 24.53000 1.050000  27.04000 1.296000  -2.506000      1.668000  
1 1 1 20 1  20 o 63.56000 0.8242000 63.10000 1.036000  64.02000 1.282000  -0.9212000     1.648000  
1 1 1 20 1  21 o 8.731000 1.993000  8.550000 2.790000  8.912000 2.846000  -0.3617000     3.986000  
1 1 1 20 1  22 o 24.60000 0.9166000 23.54000 1.320000  25.67000 1.272000  -2.129000      1.833000  
1 1 1 20 1  23 o 23.40000 0.8418000 23.89000 1.312000  22.91000 1.055000  0.9775000      1.684000  
1 1 1 20 1  24 o 40.72000 0.6015000 41.14000 0.8677000 40.30000 0.8333000 0.8457000      1.203000  
1 1 1 20 1  25 o 12.80000 1.338000  13.78000 1.816000  11.81000 1.964000  1.976000       2.675000  
1 1 1 20 1  26 f 24.24000 0.7684000 23.34000 1.169000  25.15000 0.9970000 -1.811000      1.537000  
1 1 1 20 1  27 o 9.101000 1.712000  8.968000 2.453000  9.234000 2.390000  -0.2670000     3.425000  
1 1 1 20 1  28 o 20.60000 0.9045000 20.67000 1.206000  20.52000 1.348000  0.1479000      1.809000  
1 1 1 20 1  29 o 22.60000 0.8442000 21.84000 0.9655000 23.35000 1.385000  -1.509000      1.688000  
1 1 1 20 1  30 o 27.50000 0.6352000 27.49000 0.8866000 27.51000 0.9098000 -0.2287000E-01 1.270000  
1 1 1 20 1  31 o 32.68000 0.5833000 33.10000 0.8140000 32.26000 0.8356000 0.8383000      1.167000  
1 1 1 20 1  32 o 25.75000 0.6532000 24.95000 0.9371000 26.54000 0.9102000 -1.586000      1.306000  
1 1 1 20 1  33 o 15.66000 0.9478000 15.68000 1.341000  15.63000 1.339000  0.4748000E-01  1.896000  
1 1 1 20 1  34 o 29.17000 0.7146000 29.04000 0.8966000 29.30000 1.113000  -0.2597000     1.429000  
1 1 1 20 1  35 o 24.05000 0.7141000 24.25000 1.006000  23.86000 1.014000  0.3912000      1.428000  
1 1 1 20 1  36 o 7.398000 1.724000  7.721000 2.430000  7.075000 2.447000  0.6460000      3.448000  
1 1 1 20 1  37 o 7.319000 1.742000  7.141000 2.447000  7.496000 2.481000  -0.3557000     3.485000  
1 1 1 20 1  38 o 4.962000 1.615000  5.176000 2.407000  4.748000 2.153000  0.4280000      3.230000  
1 1 1 20 1  39 o 34.13000 1.050000  36.41000 1.281000  31.85000 1.664000  4.553000       2.100000  
1 1 1 20 1  40 o 6.419000 1.981000  7.584000 3.065000  5.253000 2.509000  2.331000       3.961000  
1 1 1 20 1  41 o 16.42000 2.434000  13.63000 4.021000  19.21000 2.744000  -5.578000      4.868000  
1 1 1 20 1  42 o 27.05000 2.109000  ?        ?         27.05000 2.109000  ?              ?         
1 1 1 20 2  0  o 28.89000 1.206000  28.89000 1.206000  28.89000 1.206000  0.000000       0.000000  
1 1 1 20 2  1  o 70.77000 0.6754000 70.62000 0.9547000 70.93000 0.9557000 -0.3063000     1.351000  
1 1 1 20 2  2  o 22.10000 1.096000  23.25000 1.482000  20.96000 1.614000  2.289000       2.191000  
1 1 1 20 2  3  o 35.20000 0.5827000 34.79000 0.8292000 35.62000 0.8190000 -0.8349000     1.165000  
1 1 1 20 2  4  o 28.13000 0.7349000 27.97000 1.041000  28.30000 1.038000  -0.3270000     1.470000  
1 1 1 20 2  5  o 62.62000 0.6323000 62.77000 0.8966000 62.46000 0.8917000 0.3134000      1.265000  
1 1 1 20 2  6  o 65.01000 0.6453000 65.58000 0.9194000 64.45000 0.9058000 1.126000       1.291000  
1 1 1 20 2  7  o 41.80000 0.7326000 40.80000 0.9345000 42.80000 1.129000  -1.993000      1.465000  
1 1 1 20 2  8  o 54.37000 0.5941000 53.57000 0.8349000 55.16000 0.8455000 -1.586000      1.188000  
1 1 1 20 2  9  o 34.97000 0.5949000 34.78000 0.8452000 35.15000 0.8376000 -0.3727000     1.190000  
1 1 1 20 2  10 o 37.06000 0.5881000 36.08000 0.8367000 38.05000 0.8265000 -1.972000      1.176000  
1 1 1 20 2  11 o 45.63000 0.5795000 45.31000 0.8277000 45.96000 0.8113000 -0.6498000     1.159000  
1 1 1 20 2  12 o 52.96000 0.7513000 52.75000 1.244000  53.17000 0.8422000 -0.4148000     1.503000  
1 1 1 20 2  13 o 48.70000 0.7401000 48.76000 1.229000  48.64000 0.8256000 0.1174000      1.480000  
1 1 1 20 2  14 o 62.73000 0.8465000 62.31000 1.315000  63.15000 1.067000  -0.8343000     1.693000  
1 1 1 20 2  15 o 71.64000 0.9099000 71.78000 1.415000  71.50000 1.144000  0.2711000      1.820000  
1 1 1 20 2  16 o 12.71000 1.832000  14.54000 1.856000  10.89000 3.158000  3.650000       3.663000  
1 1 1 20 2  17 o 17.77000 1.283000  18.70000 1.263000  16.85000 2.233000  1.843000       2.565000  
1 1 1 20 2  18 o 25.75000 1.000000  25.75000 1.000000  ?        ?         ?              ?         
1 1 1 20 2  19 o 33.64000 0.8448000 33.63000 0.8656000 33.66000 1.451000  -0.3009000E-01 1.690000  
1 1 1 20 2  20 o 27.20000 0.7917000 27.57000 0.9488000 26.82000 1.268000  0.7538000      1.583000  
1 1 1 20 2  21 o 20.46000 0.9268000 19.99000 1.304000  20.93000 1.318000  -0.9433000     1.854000  
1 1 1 20 2  22 o 40.26000 0.6928000 40.35000 1.107000  40.17000 0.8335000 0.1818000      1.386000  
1 1 1 20 2  23 o 19.19000 0.9862000 18.93000 1.554000  19.45000 1.214000  -0.5183000     1.972000  
1 1 1 20 2  24 o 17.49000 0.9880000 18.19000 1.432000  16.79000 1.361000  1.401000       1.976000  
1 1 1 20 2  25 o 18.98000 0.8836000 18.79000 1.283000  19.18000 1.215000  -0.3845000     1.767000  
1 1 1 20 2  26 o 28.57000 0.6662000 28.37000 0.9497000 28.77000 0.9346000 -0.4073000     1.332000  
1 1 1 20 2  27 o 38.26000 0.6066000 37.90000 0.8655000 38.63000 0.8502000 -0.7303000     1.213000  
1 1 1 20 2  28 o 7.756000 1.885000  7.794000 2.658000  7.717000 2.673000  0.7767000E-01  3.770000  
1 1 1 20 2  29 o 35.60000 0.6133000 35.35000 0.7429000 35.85000 0.9759000 -0.5005000     1.227000  
1 1 1 20 2  30 o 14.28000 1.162000  14.17000 1.475000  14.39000 1.795000  -0.2176000     2.324000  
1 1 1 20 2  31 o 22.78000 0.7278000 22.83000 0.9837000 22.73000 1.073000  0.9973000E-01  1.456000  
1 1 1 20 2  32 o 16.88000 1.057000  17.08000 1.224000  16.68000 1.725000  0.4002000      2.115000  
1 1 1 20 2  33 o 30.35000 0.6001000 30.09000 0.8608000 30.61000 0.8363000 -0.5174000     1.200000  
1 1 1 20 2  34 o 6.088000 1.591000  7.453000 2.403000  4.723000 2.084000  2.730000       3.181000  
1 1 1 20 2  35 o 7.530000 1.656000  6.481000 2.391000  8.578000 2.292000  -2.097000      3.313000  
1 1 1 20 2  36 o 6.491000 1.696000  6.725000 2.415000  6.257000 2.382000  0.4687000      3.392000  
1 1 1 20 2  37 o 11.68000 1.639000  11.78000 2.625000  11.58000 1.963000  0.2015000      3.278000  
1 1 1 20 2  38 o 13.58000 1.565000  14.50000 2.553000  12.65000 1.811000  1.852000       3.130000  
1 1 1 20 2  39 o 37.25000 0.7764000 37.55000 1.284000  36.95000 0.8729000 0.6057000      1.553000  
1 1 1 20 2  40 o 8.864000 2.470000  8.134000 3.662000  9.595000 3.314000  -1.461000      4.939000  
1 1 1 20 2  41 o 21.90000 2.025000  21.29000 3.252000  22.51000 2.413000  -1.213000      4.049000  
1 1 1 20 2  42 o 13.31000 2.730000  12.18000 4.238000  14.44000 3.441000  -2.254000      5.460000  
1 1 1 20 3  0  o 8.674000 2.819000  8.674000 2.819000  8.674000 2.819000  0.000000       0.000000  
1 1 1 20 3  1  o 15.13000 1.074000  16.66000 1.370000  13.60000 1.654000  3.064000       2.148000  
1 1 1 20 3  2  o 12.40000 1.798000  11.50000 2.693000  13.29000 2.385000  -1.790000      3.597000  
1 1 1 20 3  3  o 87.75000 0.8518000 88.64000 1.128000  86.86000 1.276000  1.776000       1.704000  
1 1 1 20 3  4  o 65.73000 0.9180000 65.37000 1.294000  66.08000 1.302000  -0.7063000     1.836000  
1 1 1 20 3  5  o 40.86000 0.8198000 36.56000 1.189000  45.16000 1.129000  -8.603000      1.640000  
1 1 1 20 3  6  o 58.26000 0.6098000 58.33000 0.8623000 58.20000 0.8624000 0.1333000      1.220000  
1 1 1 20 3  7  o 57.41000 0.6076000 57.56000 0.8621000 57.27000 0.8565000 0.2915000      1.215000  
1 1 1 20 3  8  o 41.74000 0.6774000 43.44000 0.9442000 40.05000 0.9716000 3.390000       1.355000  
1 1 1 20 3  9  o 42.86000 0.5768000 42.91000 0.8147000 42.81000 0.8169000 0.1050000      1.154000  
1 1 1 20 3  10 o 29.05000 0.6441000 28.42000 0.9301000 29.69000 0.8913000 -1.272000      1.288000  
1 1 1 20 3  11 o 33.88000 0.7776000 34.05000 1.310000  33.71000 0.8378000 0.3444000      1.555000  
1 1 1 20 3  12 o 9.604000 1.927000  8.566000 3.199000  10.64000 2.148000  -2.076000      3.853000  
1 1 1 20 3  13 o 57.11000 0.7659000 56.62000 1.267000  57.59000 0.8615000 -0.9678000     1.532000  
1 1 1 20 3  14 o 39.37000 0.7644000 39.10000 1.285000  39.64000 0.8289000 -0.5371000     1.529000  
1 1 1 20 3  15 o 55.92000 0.7070000 56.01000 0.9934000 55.83000 1.006000  0.1752000      1.414000  
1 1 1 20 3  16 o 39.39000 0.6569000 38.97000 0.8493000 39.81000 1.002000  -0.8439000     1.314000  
1 1 1 20 3  17 o 56.81000 0.9994000 57.88000 0.8815000 55.73000 1.794000  2.150000       1.999000  
1 1 1 20 3  18 o 35.08000 0.8732000 35.08000 0.8732000 ?        ?         ?              ?         
1 1 1 20 3  19 o 10.44000 1.894000  9.460000 2.358000  11.41000 2.966000  -1.954000      3.789000  
1 1 1 20 3  20 o 8.010000 1.998000  6.435000 2.519000  9.585000 3.102000  -3.150000      3.996000  
1 1 1 20 3  21 f 22.10000 0.7855000 21.19000 1.161000  23.02000 1.059000  -1.836000      1.571000  
1 1 1 20 3  22 o 16.19000 1.038000  16.58000 1.505000  15.79000 1.429000  0.7827000      2.076000  
1 1 1 20 3  23 o 24.27000 0.8154000 24.63000 1.261000  23.91000 1.035000  0.7141000      1.631000  
1 1 1 20 3  24 o 9.011000 1.765000  8.165000 2.733000  9.858000 2.233000  -1.693000      3.529000  
1 1 1 20 3  25 o 24.73000 0.7584000 25.14000 1.118000  24.32000 1.025000  0.8185000      1.517000  
1 1 1 20 3  26 o 54.17000 0.6101000 53.53000 0.8687000 54.80000 0.8570000 -1.273000      1.220000  
1 1 1 20 3  27 f 15.52000 1.184000  16.66000 1.455000  14.39000 1.868000  2.268000       2.368000  
1 1 1 20 3  28 o 35.43000 0.6340000 35.13000 0.8137000 35.72000 0.9725000 -0.5814000     1.268000  
1 1 1 20 3  29 f 12.04000 1.416000  14.03000 1.384000  10.05000 2.472000  3.982000       2.833000  
1 1 1 20 3  30 o 17.16000 1.814000  16.73000 1.506000  17.60000 3.300000  -0.8746000     3.627000  
1 1 1 20 3  31 o 28.04000 0.6188000 27.99000 0.8734000 28.10000 0.8768000 -0.1091000     1.238000  
1 1 1 20 3  32 o 16.11000 0.9175000 15.76000 1.338000  16.45000 1.255000  -0.6921000     1.835000  
1 1 1 20 3  33 o 26.87000 0.6818000 26.44000 0.9524000 27.29000 0.9757000 -0.8449000     1.364000  
1 1 1 20 3  34 o 10.37000 1.462000  10.04000 2.185000  10.70000 1.944000  -0.6614000     2.925000  
1 1 1 20 3  35 o 14.07000 1.108000  13.05000 1.703000  15.10000 1.417000  -2.057000      2.215000  
1 1 1 20 3  36 o 18.26000 1.072000  18.16000 1.752000  18.37000 1.236000  -0.2142000     2.144000  
1 1 1 20 3  37 o 24.98000 0.9312000 24.20000 1.581000  25.76000 0.9841000 -1.565000      1.862000  
1 1 1 20 3  38 o 4.856000 1.605000  4.952000 2.388000  4.760000 2.147000  0.1926000      3.211000  
1 1 1 20 3  39 f 33.19000 0.8492000 32.66000 1.380000  33.73000 0.9901000 -1.069000      1.698000  
1 1 1 20 3  40 o 17.93000 2.287000  14.37000 4.175000  21.49000 1.869000  -7.118000      4.574000  
1 1 1 20 3  41 o 10.54000 2.685000  12.04000 4.286000  9.049000 3.234000  2.992000       5.369000  
1 1 1 20 3  42 o 29.75000 1.604000  27.39000 2.638000  32.10000 1.827000  -4.715000      3.208000  
1 1 1 20 3  43 o 24.91000 2.271000  ?        ?         24.91000 2.271000  ?              ?         
1 1 1 20 4  0  o 47.56000 1.107000  47.56000 1.107000  47.56000 1.107000  0.000000       0.000000  
1 1 1 20 4  1  o 76.41000 0.7112000 76.20000 1.003000  76.63000 1.009000  -0.4371000     1.422000  
1 1 1 20 4  2  f 38.61000 0.8174000 38.15000 1.159000  39.08000 1.153000  -0.9307000     1.635000  
1 1 1 20 4  3  o 31.67000 0.6160000 30.97000 0.8768000 32.38000 0.8654000 -1.404000      1.232000  
1 1 1 20 4  4  o 21.43000 0.7688000 22.04000 1.066000  20.81000 1.109000  1.227000       1.538000  
1 1 1 20 4  5  o 34.57000 0.5831000 34.61000 0.8280000 34.53000 0.8211000 0.7028000E-01  1.166000  
1 1 1 20 4  6  o 19.04000 0.8570000 17.96000 1.269000  20.11000 1.152000  -2.150000      1.714000  
1 1 1 20 4  7  o 28.96000 0.6390000 29.84000 0.8934000 28.08000 0.9139000 1.760000       1.278000  
1 1 1 20 4  8  o 17.14000 0.9528000 17.35000 1.340000  16.92000 1.355000  0.4252000      1.906000  
1 1 1 20 4  9  o 18.07000 0.9008000 18.01000 1.281000  18.12000 1.267000  -0.1124000     1.802000  
1 1 1 20 4  10 f 15.29000 1.515000  14.26000 2.688000  16.33000 1.400000  -2.072000      3.031000  
1 1 1 20 4  11 o 49.02000 0.7397000 49.13000 1.233000  48.90000 0.8172000 0.2288000      1.479000  
1 1 1 20 4  12 o 29.15000 0.9031000 28.74000 1.485000  29.57000 1.027000  -0.8255000     1.806000  
1 1 1 20 4  13 o 53.61000 0.7534000 53.47000 1.255000  53.74000 0.8343000 -0.2662000     1.507000  
1 1 1 20 4  14 o 24.88000 0.7129000 24.38000 1.045000  25.39000 0.9705000 -1.006000      1.426000  
1 1 1 20 4  15 o 30.82000 0.8053000 31.15000 0.8860000 30.49000 1.345000  0.6671000      1.611000  
1 1 1 20 4  16 o 17.75000 1.206000  16.73000 1.396000  18.76000 1.968000  -2.027000      2.413000  
1 1 1 20 4  17 o 29.41000 0.9300000 29.41000 0.9300000 ?        ?         ?              ?         
1 1 1 20 4  18 o 42.84000 0.9280000 42.84000 0.9280000 ?        ?         ?              ?         
1 1 1 20 4  19 o 63.23000 0.9146000 63.23000 0.9146000 ?        ?         ?              ?         
1 1 1 20 4  20 o 29.21000 0.7065000 29.25000 0.9344000 29.17000 1.060000  0.7744000E-01  1.413000  
1 1 1 20 4  21 o 32.71000 0.6603000 32.43000 0.8928000 32.99000 0.9731000 -0.5664000     1.321000  
1 1 1 20 4  22 o 26.70000 0.7207000 27.43000 1.049000  25.98000 0.9883000 1.453000       1.441000  
1 1 1 20 4  23 o 11.87000 1.466000  12.60000 2.123000  11.14000 2.021000  1.454000       2.932000  
1 1 1 20 4  24 o 11.12000 1.584000  11.38000 2.425000  10.86000 2.038000  0.5161000      3.168000  
1 1 1 20 4  25 o 22.58000 0.8196000 21.78000 1.283000  23.38000 1.020000  -1.602000      1.639000  
1 1 1 20 4  26 o 20.71000 1.177000  21.85000 1.254000  19.57000 1.992000  2.276000       2.354000  
1 1 1 20 4  27 o 9.667000 1.589000  9.974000 1.929000  9.360000 2.524000  0.6136000      3.177000  
1 1 1 20 4  28 o 19.96000 1.124000  19.91000 1.007000  20.01000 2.009000  -0.1045000     2.248000  
1 1 1 20 4  29 o 5.958000 1.653000  6.112000 2.249000  5.803000 2.424000  0.3087000      3.306000  
1 1 1 20 4  30 o 14.68000 1.073000  14.49000 1.316000  14.86000 1.696000  -0.3662000     2.147000  
1 1 1 20 4  31 o 40.33000 0.6193000 40.18000 0.8044000 40.48000 0.9418000 -0.3078000     1.239000  
1 1 1 20 4  32 o 21.46000 0.8833000 21.17000 1.439000  21.75000 1.024000  -0.5831000     1.767000  
1 1 1 20 4  33 o 16.87000 0.9053000 16.72000 1.309000  17.01000 1.251000  -0.2973000     1.811000  
1 1 1 20 4  34 o 23.33000 0.7108000 22.87000 1.035000  23.80000 0.9742000 -0.9213000     1.422000  
1 1 1 20 4  35 o 9.907000 1.578000  11.16000 2.021000  8.653000 2.425000  2.507000       3.156000  
1 1 1 20 4  36 o 25.60000 0.8837000 25.20000 1.481000  25.99000 0.9644000 -0.7842000     1.767000  
1 1 1 20 4  37 o 23.50000 1.006000  22.40000 1.716000  24.60000 1.052000  -2.193000      2.013000  
1 1 1 20 4  38 f 19.22000 1.180000  19.13000 1.940000  19.31000 1.342000  -0.1839000     2.359000  
1 1 1 20 4  39 o 16.16000 2.189000  15.99000 4.092000  16.33000 1.558000  -0.3396000     4.379000  
1 1 1 20 4  40 o 24.47000 1.639000  22.65000 3.092000  26.29000 1.091000  -3.641000      3.279000  
1 1 1 20 4  41 o 20.37000 2.073000  17.86000 3.698000  22.89000 1.876000  -5.036000      4.146000  
1 1 1 20 4  42 o 18.41000 2.189000  16.46000 3.854000  20.36000 2.077000  -3.902000      4.378000  
1 1 1 20 4  43 o 10.42000 2.653000  8.217000 3.709000  12.62000 3.794000  -4.400000      5.306000  
1 1 1 20 4  44 o 24.54000 2.284000  ?        ?         24.54000 2.284000  ?              ?         
1 1 1 20 5  0  o 27.54000 0.9215000 27.54000 0.9215000 27.54000 0.9215000 0.000000       0.000000  
1 1 1 20 5  1  o 47.44000 0.5716000 47.97000 0.8120000 46.91000 0.8046000 1.064000       1.143000  
1 1 1 20 5  2  o 51.96000 0.5857000 51.63000 0.8263000 52.28000 0.8304000 -0.6567000     1.171000  
1 1 1 20 5  3  o 16.33000 1.441000  15.89000 2.104000  16.77000 1.969000  -0.8829000     2.882000  
1 1 1 20 5  4  o 14.46000 1.110000  13.59000 1.655000  15.32000 1.481000  -1.732000      2.221000  
1 1 1 20 5  5  o 40.67000 0.6106000 40.15000 0.9190000 41.18000 0.8043000 -1.027000      1.221000  
1 1 1 20 5  6  o 61.99000 0.6273000 61.97000 0.8900000 62.02000 0.8843000 -0.5197000E-01 1.255000  
1 1 1 20 5  7  o 39.18000 0.7361000 39.13000 0.9526000 39.22000 1.123000  -0.8869000E-01 1.472000  
1 1 1 20 5  8  o 56.21000 0.6533000 55.97000 0.9927000 56.45000 0.8497000 -0.4804000     1.307000  
1 1 1 20 5  9  o 27.78000 1.398000  ?        ?         27.78000 1.398000  ?              ?         
1 1 1 20 5  10 o 26.73000 0.9470000 ?        ?         26.73000 0.9470000 ?              ?         
1 1 1 20 5  11 o 82.75000 0.9381000 82.38000 1.540000  83.12000 1.071000  -0.7370000     1.876000  
1 1 1 20 5  12 o 31.79000 1.179000  ?        ?         31.79000 1.179000  ?              ?         
1 1 1 20 5  13 o 26.03000 0.6881000 25.65000 1.011000  26.40000 0.9337000 -0.7530000     1.376000  
1 1 1 20 5  14 o 31.88000 0.6086000 31.59000 0.8716000 32.17000 0.8496000 -0.5797000     1.217000  
1 1 1 20 5  15 o 13.49000 1.339000  13.74000 1.831000  13.25000 1.956000  0.4944000      2.679000  
1 1 1 20 5  16 o 16.95000 1.582000  16.68000 1.413000  17.21000 2.831000  -0.5266000     3.164000  
1 1 1 20 5  17 o 37.12000 0.9531000 36.26000 0.8351000 37.97000 1.713000  -1.716000      1.906000  
1 1 1 20 5  18 o 15.95000 1.442000  15.95000 1.442000  ?        ?         ?              ?         
1 1 1 20 5  19 o 33.26000 0.7844000 33.34000 0.8675000 33.18000 1.307000  0.1538000      1.569000  
1 1 1 20 5  20 o 13.45000 1.318000  14.29000 1.601000  12.61000 2.094000  1.678000       2.636000  
1 1 1 20 5  21 f 40.88000 0.6274000 40.80000 0.8436000 40.97000 0.9290000 -0.1750000     1.255000  
1 1 1 20 5  22 f 35.68000 0.6034000 36.05000 0.8598000 35.30000 0.8468000 0.7450000      1.207000  
1 1 1 20 5  23 o 17.21000 1.049000  18.02000 1.592000  16.40000 1.366000  1.622000       2.097000  
1 1 1 20 5  24 o 19.22000 0.9576000 19.32000 1.505000  19.12000 1.185000  0.1959000      1.915000  
1 1 1 20 5  25 o 15.64000 1.151000  16.27000 1.738000  15.02000 1.508000  1.250000       2.301000  
1 1 1 20 5  26 o 20.94000 1.134000  22.47000 0.9873000 19.41000 2.041000  3.057000       2.267000  
1 1 1 20 5  27 f 38.70000 0.6174000 38.00000 0.7921000 39.41000 0.9473000 -1.414000      1.235000  
1 1 1 20 5  28 f 21.99000 0.7712000 22.38000 0.9194000 21.59000 1.239000  0.7824000      1.542000  
1 1 1 20 5  29 o 15.26000 1.037000  16.31000 1.167000  14.20000 1.715000  2.119000       2.074000  
1 1 1 20 5  30 o 14.55000 1.099000  15.36000 1.262000  13.75000 1.798000  1.616000       2.197000  
1 1 1 20 5  31 o 21.06000 0.8153000 21.78000 1.029000  20.34000 1.265000  1.432000       1.631000  
1 1 1 20 5  32 o 7.325000 1.680000  7.009000 2.410000  7.641000 2.340000  -0.6318000     3.359000  
1 1 1 20 5  33 f 20.94000 0.7656000 20.32000 1.130000  21.55000 1.033000  -1.228000      1.531000  
1 1 1 20 5  34 o 12.16000 1.529000  10.25000 2.679000  14.07000 1.475000  -3.815000      3.058000  
1 1 1 20 5  35 o 20.03000 0.9695000 20.10000 1.566000  19.96000 1.144000  0.1380000      1.939000  
1 1 1 20 5  36 o 18.50000 1.228000  16.91000 2.159000  20.09000 1.173000  -3.177000      2.457000  
1 1 1 20 5  37 o 31.80000 0.8347000 30.90000 1.365000  32.71000 0.9618000 -1.810000      1.669000  
1 1 1 20 5  38 o 31.02000 1.391000  28.44000 2.601000  33.61000 0.9867000 -5.164000      2.782000  
1 1 1 20 5  39 o 16.04000 2.237000  12.37000 4.264000  19.72000 1.355000  -7.350000      4.474000  
1 1 1 20 5  40 o 7.567000 2.304000  9.433000 3.916000  5.701000 2.430000  3.732000       4.608000  
1 1 1 20 5  41 o 6.650000 2.109000  7.334000 3.414000  5.967000 2.478000  1.367000       4.218000  
1 1 1 20 5  42 o 7.325000 2.335000  7.694000 3.562000  6.956000 3.021000  0.7383000      4.670000  
1 1 1 20 5  43 o 15.03000 2.745000  13.86000 4.321000  16.21000 3.385000  -2.356000      5.489000  
1 1 1 20 5  44 o 8.272000 3.513000  ?        ?         8.272000 3.513000  ?              ?         
1 1 1 20 6  0  o 6.797000 3.016000  6.797000 3.016000  6.797000 3.016000  0.000000       0.000000  
1 1 1 20 6  1  o 26.58000 0.6710000 27.22000 0.9253000 25.95000 0.9720000 1.279000       1.342000  
1 1 1 20 6  2  o 40.42000 0.5666000 40.48000 0.7990000 40.36000 0.8034000 0.1170000      1.133000  
1 1 1 20 6  3  o 24.19000 0.7629000 25.38000 1.111000  23.00000 1.046000  2.376000       1.526000  
1 1 1 20 6  4  o 24.24000 0.9876000 23.70000 1.429000  24.79000 1.364000  -1.094000      1.975000  
1 1 1 20 6  5  o 79.55000 0.7340000 79.34000 1.037000  79.77000 1.040000  -0.4264000     1.468000  
1 1 1 20 6  6  o 26.28000 1.427000  ?        ?         26.28000 1.427000  ?              ?         
1 1 1 20 6  7  o 42.29000 0.6123000 41.49000 0.9314000 43.09000 0.7951000 -1.603000      1.225000  
1 1 1 20 6  8  o 24.49000 0.9579000 25.21000 1.628000  23.77000 1.010000  1.447000       1.916000  
1 1 1 20 6  9  o 39.52000 0.8054000 ?        ?         39.52000 0.8054000 ?              ?         
1 1 1 20 6  10 o 56.94000 0.8011000 55.89000 1.259000  58.00000 0.9905000 -2.107000      1.602000  
1 1 1 20 6  11 o 27.50000 1.040000  ?        ?         27.50000 1.040000  ?              ?         
1 1 1 20 6  12 o 17.14000 0.9626000 16.58000 1.445000  17.70000 1.272000  -1.123000      1.925000  
1 1 1 20 6  13 o 14.55000 1.159000  14.34000 1.770000  14.77000 1.496000  -0.4215000     2.318000  
1 1 1 20 6  14 o 15.61000 1.107000  16.85000 1.366000  14.37000 1.741000  2.478000       2.213000  
1 1 1 20 6  15 o 36.45000 0.6950000 36.83000 0.8416000 36.07000 1.106000  0.7581000      1.390000  
1 1 1 20 6  16 o 54.97000 0.9695000 54.12000 0.8548000 55.83000 1.740000  -1.713000      1.939000  
1 1 1 20 6  17 o 29.38000 1.061000  29.39000 0.9153000 29.36000 1.914000  0.2863000E-01  2.122000  
1 1 1 20 6  18 o 37.99000 0.6540000 37.62000 0.8333000 38.36000 1.008000  -0.7378000     1.308000  
1 1 1 20 6  19 o 28.13000 0.8442000 28.87000 0.9146000 27.38000 1.419000  1.489000       1.688000  
1 1 1 20 6  20 o 39.03000 0.7352000 38.63000 0.8397000 39.43000 1.207000  -0.8047000     1.470000  
1 1 1 20 6  21 o 38.20000 0.6638000 38.38000 0.9472000 38.02000 0.9302000 0.3540000      1.328000  
1 1 1 20 6  22 f 26.76000 0.7645000 27.23000 1.076000  26.28000 1.086000  0.9505000      1.529000  
1 1 1 20 6  23 f 7.301000 1.779000  7.295000 2.533000  7.308000 2.498000  -0.1304000E-01 3.558000  
1 1 1 20 6  24 o 16.42000 1.225000  17.73000 1.393000  15.12000 2.015000  2.610000       2.449000  
1 1 1 20 6  25 o 45.31000 0.6436000 45.40000 0.8792000 45.21000 0.9401000 0.1927000      1.287000  
1 1 1 20 6  26 o 9.386000 1.665000  10.42000 2.079000  8.350000 2.602000  2.071000       3.331000  
1 1 1 20 6  27 o 21.16000 0.7971000 20.43000 1.042000  21.90000 1.206000  -1.477000      1.594000  
1 1 1 20 6  28 o 11.67000 1.301000  10.42000 1.794000  12.93000 1.885000  -2.511000      2.602000  
1 1 1 20 6  29 o 23.10000 0.7296000 23.79000 0.8612000 22.41000 1.178000  1.384000       1.459000  
1 1 1 20 6  30 o 4.881000 1.527000  4.516000 2.016000  5.246000 2.294000  -0.7296000     3.053000  
1 1 1 20 6  31 o 7.795000 1.619000  5.736000 2.243000  9.854000 2.334000  -4.118000      3.237000  
1 1 1 20 6  32 o 18.87000 0.8987000 18.70000 1.190000  19.04000 1.347000  -0.3344000     1.797000  
1 1 1 20 6  33 o 23.59000 0.7053000 24.43000 0.9918000 22.75000 1.003000  1.683000       1.411000  
1 1 1 20 6  34 o 14.68000 1.262000  14.43000 2.100000  14.93000 1.402000  -0.4965000     2.525000  
1 1 1 20 6  35 o 25.26000 0.8988000 24.97000 1.521000  25.55000 0.9578000 -0.5735000     1.798000  
1 1 1 20 6  36 o 16.10000 2.289000  15.87000 4.377000  16.34000 1.342000  -0.4720000     4.578000  
1 1 1 20 6  37 o 13.89000 2.370000  13.55000 4.418000  14.24000 1.718000  -0.6861000     4.741000  
1 1 1 20 6  38 o 12.03000 2.423000  12.02000 4.362000  12.05000 2.109000  -0.3248000E-01 4.845000  
1 1 1 20 6  39 o 9.132000 2.334000  9.068000 3.911000  9.197000 2.549000  -0.1283000     4.668000  
1 1 1 20 6  40 o 16.61000 2.258000  15.00000 4.267000  18.22000 1.476000  -3.222000      4.515000  
1 1 1 20 6  41 o 21.84000 1.904000  20.52000 3.614000  23.15000 1.199000  -2.631000      3.808000  
1 1 1 20 6  42 o 6.862000 2.246000  7.304000 3.442000  6.420000 2.885000  0.8834000      4.491000  
1 1 1 20 6  43 f 7.632000 2.412000  8.456000 3.798000  6.808000 2.974000  1.647000       4.824000  
1 1 1 20 6  44 o 9.756000 2.737000  9.109000 3.921000  10.40000 3.822000  -1.296000      5.475000  
1 1 1 20 6  45 o 16.53000 3.277000  ?        ?         16.53000 3.277000  ?              ?         
1 1 1 20 7  0  o 77.69000 1.020000  77.69000 1.020000  77.69000 1.020000  0.000000       0.000000  
1 1 1 20 7  1  o 51.66000 0.7557000 49.99000 1.167000  53.33000 0.9606000 -3.339000      1.511000  
1 1 1 20 7  2  o 52.32000 0.5872000 51.97000 0.8289000 52.68000 0.8321000 -0.7102000     1.174000  
1 1 1 20 7  3  o 48.69000 0.5787000 48.70000 0.8184000 48.69000 0.8185000 0.9518000E-02  1.157000  
1 1 1 20 7  4  o 33.22000 0.8031000 30.11000 1.284000  36.34000 0.9652000 -6.226000      1.606000  
1 1 1 20 7  5  o 15.69000 1.035000  15.59000 1.500000  15.78000 1.428000  -0.1911000     2.071000  
1 1 1 20 7  6  o 46.49000 0.6168000 45.74000 0.9378000 47.24000 0.8015000 -1.493000      1.234000  
1 1 1 20 7  7  o 33.97000 0.8155000 33.62000 1.309000  34.32000 0.9732000 -0.6990000     1.631000  
1 1 1 20 7  8  o 30.07000 0.8665000 29.45000 1.402000  30.70000 1.019000  -1.254000      1.733000  
1 1 1 20 7  9  f 28.85000 0.8488000 30.39000 1.417000  27.31000 0.9349000 3.085000       1.698000  
1 1 1 20 7  10 o 59.63000 0.7903000 58.45000 1.314000  60.80000 0.8783000 -2.358000      1.581000  
1 1 1 20 7  11 o 7.918000 1.911000  6.081000 2.745000  9.755000 2.660000  -3.675000      3.822000  
1 1 1 20 7  12 o 32.67000 0.6101000 33.09000 0.8652000 32.24000 0.8605000 0.8490000      1.220000  
1 1 1 20 7  13 o 26.60000 0.7270000 27.27000 0.9631000 25.92000 1.089000  1.341000       1.454000  
1 1 1 20 7  14 o 47.34000 0.6872000 47.52000 0.8279000 47.16000 1.097000  0.3602000      1.374000  
1 1 1 20 7  15 o 32.67000 0.7120000 33.09000 0.8557000 32.26000 1.138000  0.8225000      1.424000  
1 1 1 20 7  16 o 16.96000 1.553000  16.71000 1.342000  17.21000 2.801000  -0.5036000     3.106000  
1 1 1 20 7  17 f 33.16000 0.6664000 31.99000 0.8622000 34.33000 1.016000  -2.337000      1.333000  
1 1 1 20 7  18 o 21.72000 0.8908000 22.66000 1.085000  20.77000 1.414000  1.889000       1.782000  
1 1 1 20 7  19 o 38.30000 0.7653000 38.51000 0.9345000 38.09000 1.212000  0.4218000      1.531000  
1 1 1 20 7  20 o 35.33000 0.7568000 35.27000 0.8521000 35.39000 1.251000  -0.1199000     1.514000  
1 1 1 20 7  21 o 50.92000 0.6380000 51.30000 0.8517000 50.55000 0.9501000 0.7485000      1.276000  
1 1 1 20 7  22 o 14.90000 1.564000  16.75000 1.368000  13.05000 2.813000  3.693000       3.128000  
1 1 1 20 7  23 o 25.11000 0.7596000 26.49000 1.009000  23.73000 1.136000  2.758000       1.519000  
1 1 1 20 7  24 o 12.27000 1.306000  11.26000 1.785000  13.29000 1.908000  -2.029000      2.613000  
1 1 1 20 7  25 o 31.78000 0.6651000 32.04000 0.8742000 31.53000 1.003000  0.5026000      1.330000  
1 1 1 20 7  26 o 9.114000 1.676000  9.722000 2.138000  8.507000 2.582000  1.215000       3.352000  
1 1 1 20 7  27 o 17.74000 0.9075000 17.56000 1.165000  17.93000 1.392000  -0.3750000     1.815000  
1 1 1 20 7  28 o 24.68000 0.7066000 23.41000 0.9382000 25.95000 1.057000  -2.542000      1.413000  
1 1 1 20 7  29 o 35.86000 0.5987000 35.71000 0.7472000 36.01000 0.9358000 -0.3042000     1.197000  
1 1 1 20 7  30 o 18.65000 0.8869000 18.85000 1.149000  18.44000 1.351000  0.4039000      1.774000  
1 1 1 20 7  31 o 22.06000 0.7712000 22.30000 0.9462000 21.82000 1.218000  0.4809000      1.542000  
1 1 1 20 7  32 o 11.03000 1.488000  9.625000 2.205000  12.43000 2.000000  -2.809000      2.977000  
1 1 1 20 7  33 o 17.53000 1.061000  16.78000 1.748000  18.28000 1.202000  -1.499000      2.122000  
1 1 1 20 7  34 o 18.92000 1.072000  19.80000 1.764000  18.04000 1.218000  1.764000       2.144000  
1 1 1 20 7  35 o 18.07000 1.138000  18.45000 1.907000  17.68000 1.243000  0.7666000      2.276000  
1 1 1 20 7  36 o 25.85000 1.713000  21.99000 3.287000  29.71000 0.9682000 -7.718000      3.426000  
1 1 1 20 7  37 o 18.00000 2.147000  16.31000 4.095000  19.68000 1.292000  -3.368000      4.294000  
1 1 1 20 7  38 o 17.88000 2.230000  15.74000 4.267000  20.01000 1.298000  -4.270000      4.460000  
1 1 1 20 7  39 o 15.75000 2.252000  11.40000 4.307000  20.10000 1.317000  -8.697000      4.504000  
1 1 1 20 7  40 o 8.112000 2.382000  11.35000 4.218000  4.873000 2.214000  6.477000       4.764000  
1 1 1 20 7  41 o 7.074000 2.268000  8.776000 3.875000  5.371000 2.356000  3.405000       4.535000  
1 1 1 20 7  42 o 9.072000 2.297000  8.622000 3.829000  9.522000 2.538000  -0.9001000     4.594000  
1 1 1 20 7  43 o 17.20000 2.376000  16.22000 4.190000  18.18000 2.240000  -1.954000      4.751000  
1 1 1 20 7  44 o 14.60000 2.495000  13.71000 4.293000  15.50000 2.542000  -1.794000      4.989000  
1 1 1 20 7  45 o 10.99000 2.851000  11.94000 4.271000  10.03000 3.778000  1.915000       5.702000  
1 1 1 20 7  46 o 21.00000 2.657000  ?        ?         21.00000 2.657000  ?              ?         
1 1 1 20 8  0  o 36.52000 0.9452000 36.52000 0.9452000 36.52000 0.9452000 0.000000       0.000000  
1 1 1 20 8  1  o 64.28000 0.6390000 64.66000 0.9060000 63.91000 0.9012000 0.7475000      1.278000  
1 1 1 20 8  2  o 40.85000 0.8079000 41.18000 1.153000  40.51000 1.132000  0.6675000      1.616000  
1 1 1 20 8  3  o 39.62000 0.5725000 39.53000 0.8118000 39.70000 0.8075000 -0.1659000     1.145000  
1 1 1 20 8  4  o 48.38000 0.6218000 48.08000 0.9371000 48.67000 0.8175000 -0.5972000     1.244000  
1 1 1 20 8  5  o 46.81000 0.6683000 46.53000 0.9430000 47.09000 0.9472000 -0.5618000     1.337000  
1 1 1 20 8  6  o 13.37000 1.844000  17.13000 2.177000  9.603000 2.977000  7.531000       3.688000  
1 1 1 20 8  7  o 26.31000 1.049000  ?        ?         26.31000 1.049000  ?              ?         
1 1 1 20 8  8  o 68.43000 1.076000  68.77000 1.937000  68.10000 0.9379000 0.6687000      2.153000  
1 1 1 20 8  9  f 45.64000 1.136000  ?        ?         45.64000 1.136000  ?              ?         
1 1 1 20 8  10 o 28.20000 0.6685000 28.05000 0.9661000 28.34000 0.9241000 -0.2923000     1.337000  
1 1 1 20 8  11 o 50.53000 0.5912000 50.54000 0.8448000 50.53000 0.8273000 0.1142000E-01  1.182000  
1 1 1 20 8  12 o 44.97000 0.6256000 44.62000 0.8304000 45.33000 0.9360000 -0.7067000     1.251000  
1 1 1 20 8  13 o 18.21000 1.057000  19.07000 1.248000  17.36000 1.705000  1.709000       2.113000  
1 1 1 20 8  14 o 18.00000 1.024000  17.81000 1.278000  18.19000 1.600000  -0.3826000     2.048000  
1 1 1 20 8  15 o 15.72000 1.138000  15.71000 1.419000  15.73000 1.779000  -0.1854000E-01 2.276000  
1 1 1 20 8  16 o 13.79000 1.366000  15.21000 1.471000  12.36000 2.302000  2.853000       2.732000  
1 1 1 20 8  17 o 22.85000 0.8728000 22.81000 1.172000  22.88000 1.293000  -0.6186000E-01 1.746000  
1 1 1 20 8  18 o 10.05000 1.620000  12.80000 1.737000  7.295000 2.735000  5.507000       3.240000  
1 1 1 20 8  19 o 20.85000 0.8988000 20.85000 1.102000  20.84000 1.420000  0.1478000E-01  1.798000  
1 1 1 20 8  20 o 9.583000 1.949000  8.402000 2.422000  10.76000 3.053000  -2.362000      3.897000  
1 1 1 20 8  21 o 11.52000 1.514000  13.19000 1.703000  9.845000 2.504000  3.344000       3.028000  
1 1 1 20 8  22 o 37.53000 0.6309000 37.73000 0.8468000 37.33000 0.9355000 0.3991000      1.262000  
1 1 1 20 8  23 o 27.42000 0.7991000 28.25000 0.9770000 26.59000 1.265000  1.659000       1.598000  
1 1 1 20 8  24 o 49.25000 0.6969000 49.57000 0.8040000 48.94000 1.139000  0.6341000      1.394000  
1 1 1 20 8  25 o 46.98000 0.6188000 46.85000 0.7918000 47.11000 0.9511000 -0.2615000     1.238000  
1 1 1 20 8  26 o 14.28000 1.186000  15.48000 1.408000  13.08000 1.910000  2.398000       2.373000  
1 1 1 20 8  27 o 23.26000 0.7610000 23.87000 0.9897000 22.66000 1.156000  1.207000       1.522000  
1 1 1 20 8  28 o 26.02000 0.6951000 25.73000 0.8907000 26.31000 1.067000  -0.5860000     1.390000  
1 1 1 20 8  29 o 19.96000 0.8527000 19.88000 1.101000  20.04000 1.302000  -0.1637000     1.705000  
1 1 1 20 8  30 o 4.822000 1.521000  4.579000 2.052000  5.065000 2.246000  -0.4859000     3.042000  
1 1 1 20 8  31 o 20.03000 0.8507000 20.05000 1.120000  20.00000 1.281000  0.5402000E-01  1.701000  
1 1 1 20 8  32 o 11.24000 1.675000  11.93000 2.397000  10.54000 2.340000  1.383000       3.350000  
1 1 1 20 8  33 o 22.75000 0.9212000 22.70000 1.537000  22.80000 1.016000  -0.1011000     1.842000  
1 1 1 20 8  34 o 18.68000 1.087000  18.74000 1.819000  18.62000 1.190000  0.1164000      2.174000  
1 1 1 20 8  35 o 16.38000 2.306000  14.32000 4.421000  18.44000 1.310000  -4.121000      4.612000  
1 1 1 20 8  36 o 7.763000 2.365000  9.976000 4.114000  5.550000 2.332000  4.426000       4.729000  
1 1 1 20 8  37 o 29.14000 1.495000  27.27000 2.824000  31.00000 0.9849000 -3.731000      2.991000  
1 1 1 20 8  38 o 21.91000 2.022000  18.36000 3.890000  25.45000 1.109000  -7.091000      4.045000  
1 1 1 20 8  39 o 16.30000 2.266000  13.32000 4.323000  19.29000 1.362000  -5.966000      4.532000  
1 1 1 20 8  40 o 9.024000 2.266000  8.573000 3.769000  9.475000 2.517000  -0.9016000     4.532000  
1 1 1 20 8  41 o 20.12000 2.180000  14.12000 4.214000  26.12000 1.122000  -12.00000      4.360000  
1 1 1 20 8  42 f 18.54000 2.219000  14.88000 4.257000  22.20000 1.256000  -7.315000      4.438000  
1 1 1 20 8  43 o 9.366000 2.595000  10.62000 4.109000  8.114000 3.169000  2.503000       5.189000  
1 1 1 20 8  44 o 8.926000 2.514000  10.33000 4.028000  7.526000 3.009000  2.802000       5.028000  
1 1 1 20 8  45 o 16.71000 2.424000  11.55000 4.131000  21.86000 2.538000  -10.30000      4.849000  
1 1 1 20 9  0  o 22.26000 1.373000  22.26000 1.373000  22.26000 1.373000  0.000000       0.000000  
1 1 1 20 9  1  o 57.03000 0.6046000 56.23000 0.8525000 57.83000 0.8576000 -1.598000      1.209000  
1 1 1 20 9  2  o 39.37000 0.8025000 39.52000 1.132000  39.21000 1.138000  0.3192000      1.605000  
1 1 1 20 9  3  o 29.48000 0.6792000 30.04000 1.011000  28.93000 0.9072000 1.101000       1.358000  
1 1 1 20 9  4  o 41.67000 0.6211000 40.90000 0.9484000 42.43000 0.8022000 -1.522000      1.242000  
1 1 1 20 9  5  o 22.96000 1.065000  23.67000 1.711000  22.26000 1.269000  1.411000       2.130000  
1 1 1 20 9  6  o 41.35000 0.9403000 41.70000 1.698000  41.00000 0.8084000 0.6952000      1.881000  
1 1 1 20 9  7  o 34.39000 0.7787000 35.70000 1.299000  33.09000 0.8595000 2.613000       1.557000  
1 1 1 20 9  8  o 45.17000 0.6451000 45.48000 1.005000  44.86000 0.8092000 0.6155000      1.290000  
1 1 1 20 9  9  o 39.27000 0.5860000 38.83000 0.8432000 39.72000 0.8140000 -0.8943000     1.172000  
1 1 1 20 9  10 o 38.85000 0.5892000 39.16000 0.8400000 38.54000 0.8264000 0.6262000      1.178000  
1 1 1 20 9  11 o 43.93000 0.6224000 43.99000 0.8260000 43.86000 0.9313000 0.1253000      1.245000  
1 1 1 20 9  12 o 15.65000 1.193000  16.36000 1.428000  14.95000 1.911000  1.409000       2.385000  
1 1 1 20 9  13 o 8.659000 1.835000  7.986000 2.418000  9.333000 2.760000  -1.347000      3.670000  
1 1 1 20 9  14 o 30.53000 0.7056000 30.09000 1.003000  30.97000 0.9930000 -0.8824000     1.411000  
1 1 1 20 9  15 o 30.54000 0.6590000 31.21000 0.9862000 29.87000 0.8743000 1.335000       1.318000  
1 1 1 20 9  16 o 13.06000 1.418000  13.69000 1.679000  12.42000 2.286000  1.266000       2.837000  
1 1 1 20 9  17 o 45.89000 0.6330000 45.20000 0.8227000 46.57000 0.9622000 -1.369000      1.266000  
1 1 1 20 9  18 o 29.56000 0.7235000 30.24000 0.9147000 28.87000 1.121000  1.368000       1.447000  
1 1 1 20 9  19 o 42.35000 0.6450000 42.29000 0.8342000 42.41000 0.9839000 -0.1198000     1.290000  
1 1 1 20 9  20 o 10.46000 1.704000  11.63000 1.937000  9.296000 2.805000  2.337000       3.409000  
1 1 1 20 9  21 o 28.79000 0.8495000 29.41000 0.9244000 28.16000 1.426000  1.243000       1.699000  
1 1 1 20 9  22 o 28.59000 0.7722000 29.08000 0.9407000 28.10000 1.225000  0.9826000      1.544000  
1 1 1 20 9  23 o 56.27000 0.7069000 57.27000 0.7808000 55.26000 1.179000  2.013000       1.414000  
1 1 1 20 9  24 o 16.78000 1.078000  16.51000 1.186000  17.05000 1.801000  -0.5389000     2.156000  
1 1 1 20 9  25 o 39.36000 0.6101000 39.37000 0.7723000 39.35000 0.9448000 0.2127000E-01  1.220000  
1 1 1 20 9  26 o 13.09000 1.266000  13.01000 1.647000  13.18000 1.924000  -0.1763000     2.533000  
1 1 1 20 9  27 o 34.97000 0.6365000 35.52000 0.8514000 34.42000 0.9464000 1.094000       1.273000  
1 1 1 20 9  28 o 12.00000 1.354000  13.01000 1.577000  11.00000 2.201000  2.006000       2.707000  
1 1 1 20 9  29 o 12.26000 1.324000  12.96000 1.607000  11.56000 2.104000  1.395000       2.648000  
1 1 1 20 9  30 o 5.462000 1.633000  5.060000 2.181000  5.864000 2.430000  -0.8046000     3.265000  
1 1 1 20 9  31 o 13.20000 1.442000  13.37000 2.144000  13.02000 1.928000  0.3511000      2.883000  
1 1 1 20 9  32 o 20.13000 1.087000  20.24000 1.731000  20.02000 1.316000  0.2182000      2.174000  
1 1 1 20 9  33 o 11.45000 1.708000  13.35000 2.590000  9.543000 2.229000  3.808000       3.417000  
1 1 1 20 9  34 o 25.80000 1.505000  26.10000 2.821000  25.51000 1.048000  0.5829000      3.010000  
1 1 1 20 9  35 o 19.84000 2.245000  15.34000 4.357000  24.34000 1.083000  -8.998000      4.489000  
1 1 1 20 9  36 o 14.13000 2.336000  11.70000 4.438000  16.56000 1.460000  -4.858000      4.672000  
1 1 1 20 9  37 o 9.857000 2.351000  9.394000 4.070000  10.32000 2.355000  -0.9260000     4.702000  
1 1 1 20 9  38 o 30.51000 1.471000  27.66000 2.776000  33.37000 0.9750000 -5.716000      2.943000  
1 1 1 20 9  39 o 8.262000 2.369000  9.218000 3.939000  7.307000 2.632000  1.910000       4.738000  
1 1 1 20 9  40 o 7.944000 2.230000  7.854000 3.599000  8.034000 2.634000  -0.1803000     4.460000  
1 1 1 20 9  41 o 7.975000 2.387000  9.882000 4.061000  6.068000 2.510000  3.814000       4.774000  
1 1 1 20 9  42 o 16.81000 2.193000  16.06000 4.116000  17.56000 1.516000  -1.495000      4.386000  
1 1 1 20 9  43 o 9.912000 2.137000  8.265000 3.655000  11.56000 2.215000  -3.296000      4.273000  
1 1 1 20 9  44 o 7.497000 2.331000  8.570000 3.700000  6.425000 2.836000  2.145000       4.661000  
1 1 1 20 9  45 o 8.708000 2.613000  9.204000 3.840000  8.211000 3.545000  0.9927000      5.226000  
1 1 1 20 10 0  o 29.30000 1.393000  29.30000 1.393000  29.30000 1.393000  0.000000       0.000000  
1 1 1 20 10 1  o 30.94000 0.6647000 30.84000 1.004000  31.03000 0.8720000 -0.1995000     1.329000  
1 1 1 20 10 2  o 35.03000 0.6381000 35.58000 0.9644000 34.49000 0.8359000 1.090000       1.276000  
1 1 1 20 10 3  o 25.51000 1.165000  25.21000 2.122000  25.82000 0.9621000 -0.6023000     2.330000  
1 1 1 20 10 4  o 19.62000 1.093000  21.20000 1.800000  18.05000 1.242000  3.140000       2.187000  
1 1 1 20 10 5  o 32.14000 0.8050000 32.01000 1.365000  32.28000 0.8543000 -0.2677000     1.610000  
1 1 1 20 10 6  o 33.24000 0.7839000 33.94000 1.315000  32.53000 0.8538000 1.413000       1.568000  
1 1 1 20 10 7  o 17.15000 1.117000  16.31000 1.838000  17.98000 1.272000  -1.675000      2.235000  
1 1 1 20 10 8  o 6.252000 1.757000  7.035000 2.640000  5.470000 2.319000  1.566000       3.514000  
1 1 1 20 10 9  o 66.55000 0.7064000 66.92000 0.9382000 66.17000 1.056000  0.7567000      1.413000  
1 1 1 20 10 10 o 34.35000 1.162000  34.35000 1.162000  ?        ?         ?              ?         
1 1 1 20 10 11 o 52.18000 0.7084000 51.92000 0.8442000 52.43000 1.138000  -0.5126000     1.417000  
1 1 1 20 10 12 o 35.48000 0.7328000 35.05000 0.9613000 35.91000 1.106000  -0.8544000     1.466000  
1 1 1 20 10 13 o 18.44000 0.9585000 17.90000 1.315000  18.98000 1.395000  -1.081000      1.917000  
1 1 1 20 10 14 o 27.49000 0.6651000 27.62000 0.9432000 27.36000 0.9381000 0.2603000      1.330000  
1 1 1 20 10 15 o 26.80000 0.7513000 26.34000 0.9726000 27.27000 1.145000  -0.9287000     1.503000  
1 1 1 20 10 16 o 36.30000 0.6506000 35.40000 0.8491000 37.20000 0.9858000 -1.801000      1.301000  
1 1 1 20 10 17 o 14.80000 1.258000  15.45000 1.476000  14.16000 2.039000  1.291000       2.517000  
1 1 1 20 10 18 o 39.45000 0.6468000 39.22000 0.8376000 39.69000 0.9857000 -0.4689000     1.294000  
1 1 1 20 10 19 o 24.54000 0.8083000 24.63000 1.018000  24.45000 1.256000  0.1762000      1.617000  
1 1 1 20 10 20 o 24.87000 0.8023000 24.31000 1.046000  25.42000 1.217000  -1.110000      1.605000  
1 1 1 20 10 21 o 29.14000 1.049000  27.29000 0.9667000 30.99000 1.863000  -3.695000      2.099000  
1 1 1 20 10 22 o 28.66000 0.7129000 28.48000 0.7949000 28.85000 1.184000  -0.3652000     1.426000  
1 1 1 20 10 23 o 32.72000 0.6890000 33.08000 0.7535000 32.37000 1.154000  0.7095000      1.378000  
1 1 1 20 10 24 o 36.48000 0.6727000 36.84000 0.7445000 36.12000 1.121000  0.7203000      1.345000  
1 1 1 20 10 25 o 43.96000 0.6807000 44.42000 0.7852000 43.50000 1.112000  0.9223000      1.361000  
1 1 1 20 10 26 f 19.34000 0.9146000 20.88000 1.098000  17.79000 1.463000  3.083000       1.829000  
1 1 1 20 10 27 o 30.25000 0.6716000 29.66000 0.9087000 30.84000 0.9891000 -1.182000      1.343000  
1 1 1 20 10 28 o 6.996000 1.771000  7.208000 2.466000  6.785000 2.542000  0.4225000      3.542000  
1 1 1 20 10 29 o 6.933000 1.693000  5.278000 2.226000  8.588000 2.551000  -3.309000      3.386000  
1 1 1 20 10 30 o 23.22000 0.7559000 22.47000 1.006000  23.97000 1.128000  -1.500000      1.512000  
1 1 1 20 10 31 o 18.28000 1.151000  19.09000 1.762000  17.47000 1.481000  1.614000       2.302000  
1 1 1 20 10 32 o 16.76000 1.239000  17.86000 1.897000  15.65000 1.595000  2.210000       2.479000  
1 1 1 20 10 33 o 22.97000 1.854000  21.68000 3.450000  24.26000 1.359000  -2.578000      3.708000  
1 1 1 20 10 34 o 32.46000 1.396000  29.69000 2.632000  35.22000 0.9298000 -5.527000      2.792000  
1 1 1 20 10 35 o 13.94000 2.272000  10.73000 4.317000  17.15000 1.416000  -6.423000      4.543000  
1 1 1 20 10 36 o 28.23000 1.602000  26.84000 3.048000  29.63000 0.9902000 -2.788000      3.205000  
1 1 1 20 10 37 o 9.062000 2.546000  11.71000 4.418000  6.418000 2.532000  5.288000       5.092000  
1 1 1 20 10 38 o 9.530000 2.036000  7.313000 3.447000  11.75000 2.167000  -4.434000      4.071000  
1 1 1 20 10 39 o 12.40000 2.477000  14.85000 4.312000  9.954000 2.442000  4.900000       4.955000  
1 1 1 20 10 40 o 21.95000 2.026000  18.45000 3.889000  25.45000 1.137000  -6.998000      4.052000  
1 1 1 20 10 41 o 7.389000 2.180000  7.418000 3.484000  7.359000 2.621000  0.5955000E-01  4.360000  
1 1 1 20 10 42 o 9.107000 2.318000  8.712000 3.848000  9.501000 2.583000  -0.7893000     4.635000  
1 1 1 20 10 43 o 18.38000 2.075000  13.68000 3.975000  23.07000 1.196000  -9.389000      4.151000  
1 1 1 20 10 44 o 10.58000 2.789000  11.56000 4.030000  9.598000 3.856000  1.967000       5.578000  
1 1 1 20 10 45 o 7.949000 3.534000  7.949000 3.534000  ?        ?         ?              ?         
1 1 1 20 11 1  o 44.95000 0.7340000 43.95000 1.117000  45.95000 0.9522000 -2.008000      1.468000  
1 1 1 20 11 2  o 43.05000 0.7733000 43.11000 1.217000  42.99000 0.9547000 0.1181000      1.547000  
1 1 1 20 11 3  o 24.93000 0.9276000 27.00000 1.503000  22.85000 1.088000  4.155000       1.855000  
1 1 1 20 11 4  o 40.46000 0.7466000 41.34000 1.245000  39.59000 0.8239000 1.756000       1.493000  
1 1 1 20 11 5  o 42.88000 0.7458000 45.03000 1.245000  40.73000 0.8211000 4.299000       1.492000  
1 1 1 20 11 6  o 41.93000 0.6497000 42.19000 1.006000  41.67000 0.8219000 0.5171000      1.299000  
1 1 1 20 11 7  o 43.89000 0.6367000 43.97000 0.9666000 43.81000 0.8289000 0.1568000      1.273000  
1 1 1 20 11 8  o 84.89000 0.8350000 85.41000 1.104000  84.36000 1.253000  1.045000       1.670000  
1 1 1 20 11 9  o 50.09000 1.170000  50.09000 1.170000  ?        ?         ?              ?         
1 1 1 20 11 10 o 49.08000 0.7350000 48.52000 0.9398000 49.65000 1.130000  -1.139000      1.470000  
1 1 1 20 11 11 o 28.53000 0.9237000 28.53000 0.9237000 ?        ?         ?              ?         
1 1 1 20 11 12 o 18.75000 1.191000  20.20000 1.169000  17.30000 2.074000  2.900000       2.381000  
1 1 1 20 11 13 o 40.61000 0.5847000 40.08000 0.8286000 41.14000 0.8251000 -1.057000      1.169000  
1 1 1 20 11 14 o 51.69000 0.5959000 51.93000 0.8506000 51.44000 0.8347000 0.4884000      1.192000  
1 1 1 20 11 15 o 12.36000 1.775000  11.73000 2.756000  12.98000 2.236000  -1.256000      3.549000  
1 1 1 20 11 16 o 34.58000 0.6697000 33.82000 0.8756000 35.33000 1.014000  -1.515000      1.339000  
1 1 1 20 11 17 o 15.83000 1.184000  16.47000 1.413000  15.19000 1.900000  1.280000       2.368000  
1 1 1 20 11 18 o 30.08000 0.7065000 30.00000 0.8900000 30.16000 1.098000  -0.1657000     1.413000  
1 1 1 20 11 19 o 18.73000 1.013000  19.25000 1.225000  18.20000 1.613000  1.043000       2.025000  
1 1 1 20 11 20 o 8.466000 1.809000  9.366000 2.017000  7.566000 3.004000  1.800000       3.618000  
1 1 1 20 11 21 f 29.73000 0.8046000 29.28000 0.7877000 30.18000 1.403000  -0.8931000     1.609000  
1 1 1 20 11 22 o 27.57000 0.7353000 26.89000 0.8138000 28.24000 1.225000  -1.354000      1.471000  
1 1 1 20 11 23 o 13.43000 1.287000  13.08000 1.441000  13.77000 2.133000  -0.6895000     2.574000  
1 1 1 20 11 24 o 22.34000 0.8137000 22.41000 0.9099000 22.26000 1.349000  0.1506000      1.627000  
1 1 1 20 11 25 o 21.02000 0.8703000 21.26000 0.9900000 20.78000 1.432000  0.4722000      1.741000  
1 1 1 20 11 26 o 5.344000 1.603000  4.587000 2.054000  6.101000 2.462000  -1.513000      3.207000  
1 1 1 20 11 27 f 40.51000 0.6377000 40.11000 0.8686000 40.91000 0.9338000 -0.8017000     1.275000  
1 1 1 20 11 28 f 4.508000 1.477000  4.131000 1.950000  4.886000 2.220000  -0.7559000     2.955000  
1 1 1 20 11 29 o 19.88000 0.8486000 20.03000 1.093000  19.74000 1.299000  0.2897000      1.697000  
1 1 1 20 11 30 o 8.311000 1.950000  7.997000 2.957000  8.625000 2.542000  -0.6286000     3.900000  
1 1 1 20 11 31 o 22.65000 0.9907000 24.00000 1.513000  21.30000 1.280000  2.706000       1.981000  
1 1 1 20 11 32 o 33.52000 1.359000  32.09000 2.465000  34.94000 1.143000  -2.855000      2.717000  
1 1 1 20 11 33 o 8.876000 2.351000  8.616000 3.832000  9.136000 2.723000  -0.5199000     4.701000  
1 1 1 20 11 34 o 16.25000 2.284000  16.02000 4.317000  16.49000 1.493000  -0.4724000     4.568000  
1 1 1 20 11 35 o 15.86000 2.250000  18.67000 4.112000  13.04000 1.829000  5.632000       4.500000  
1 1 1 20 11 36 o 26.44000 1.659000  25.48000 3.149000  27.39000 1.045000  -1.908000      3.318000  
1 1 1 20 11 37 o 33.10000 1.467000  30.10000 2.779000  36.11000 0.9435000 -6.007000      2.935000  
1 1 1 20 11 38 o 31.31000 1.499000  28.40000 2.771000  34.21000 1.142000  -5.815000      2.997000  
1 1 1 20 11 39 o 8.463000 2.332000  8.657000 3.890000  8.269000 2.573000  0.3883000      4.664000  
1 1 1 20 11 40 o 22.95000 1.828000  21.47000 3.470000  24.44000 1.153000  -2.967000      3.656000  
1 1 1 20 11 41 o 11.36000 2.375000  10.96000 4.195000  11.76000 2.228000  -0.8007000     4.750000  
1 1 1 20 11 42 o 14.62000 2.247000  12.63000 4.191000  16.62000 1.621000  -3.987000      4.493000  
1 1 1 20 11 43 o 7.839000 2.330000  10.43000 3.961000  5.242000 2.456000  5.193000       4.661000  
1 1 1 20 11 44 o 12.13000 2.389000  10.62000 3.998000  13.64000 2.617000  -3.018000      4.778000  
1 1 1 20 12 0  o 40.50000 1.269000  40.50000 1.269000  40.50000 1.269000  0.000000       0.000000  
1 1 1 20 12 1  o 74.37000 0.9238000 74.63000 1.442000  74.10000 1.155000  0.5296000      1.848000  
1 1 1 20 12 2  o 53.74000 1.261000  53.74000 1.261000  ?        ?         ?              ?         
1 1 1 20 12 3  o 71.16000 0.8117000 71.60000 1.162000  70.73000 1.134000  0.8709000      1.623000  
1 1 1 20 12 4  o 70.35000 0.7965000 70.40000 1.135000  70.29000 1.118000  0.1063000      1.593000  
1 1 1 20 12 5  o 67.84000 0.8692000 66.42000 1.334000  69.25000 1.114000  -2.829000      1.738000  
1 1 1 20 12 6  o 33.60000 0.9487000 27.62000 1.476000  39.57000 1.193000  -11.95000      1.897000  
1 1 1 20 12 7  o 30.69000 0.7255000 31.65000 1.034000  29.73000 1.018000  1.922000       1.451000  
1 1 1 20 12 8  o 39.03000 0.6963000 40.09000 0.8364000 37.97000 1.113000  2.116000       1.393000  
1 1 1 20 12 9  f 19.34000 1.211000  19.34000 1.211000  ?        ?         ?              ?         
1 1 1 20 12 10 o 6.635000 1.896000  5.797000 2.351000  7.474000 2.974000  -1.677000      3.791000  
1 1 1 20 12 11 f 24.25000 0.7369000 24.28000 1.018000  24.21000 1.066000  0.6940000E-01  1.474000  
1 1 1 20 12 12 o 20.25000 0.8477000 20.61000 1.176000  19.89000 1.221000  0.7190000      1.695000  
1 1 1 20 12 13 o 46.06000 0.5834000 45.95000 0.8308000 46.17000 0.8192000 -0.2176000     1.167000  
1 1 1 20 12 14 o 35.71000 0.6640000 36.04000 0.8598000 35.39000 1.012000  0.6457000      1.328000  
1 1 1 20 12 15 o 14.51000 1.262000  13.95000 1.681000  15.07000 1.883000  -1.114000      2.524000  
1 1 1 20 12 16 o 31.01000 0.6987000 30.55000 0.9056000 31.48000 1.064000  -0.9282000     1.397000  
1 1 1 20 12 17 o 23.17000 0.8485000 22.49000 1.095000  23.86000 1.297000  -1.376000      1.697000  
1 1 1 20 12 18 o 25.58000 0.8124000 25.23000 1.033000  25.93000 1.254000  -0.7016000     1.625000  
1 1 1 20 12 19 o 11.79000 1.673000  11.71000 1.644000  11.88000 2.913000  -0.1745000     3.345000  
1 1 1 20 12 20 o 27.59000 0.8295000 27.35000 0.8146000 27.84000 1.445000  -0.4884000     1.659000  
1 1 1 20 12 21 o 40.71000 0.7181000 40.51000 0.7274000 40.91000 1.238000  -0.4007000     1.436000  
1 1 1 20 12 22 o 5.141000 1.611000  4.025000 1.862000  6.256000 2.628000  -2.231000      3.221000  
1 1 1 20 12 23 o 16.91000 1.002000  16.56000 1.112000  17.26000 1.668000  -0.7019000     2.004000  
1 1 1 20 12 24 f 26.26000 0.7360000 25.94000 0.8243000 26.58000 1.220000  -0.6355000     1.472000  
1 1 1 20 12 25 o 25.00000 0.7860000 25.26000 0.8938000 24.75000 1.293000  0.5155000      1.572000  
1 1 1 20 12 26 o 20.75000 0.8983000 20.75000 1.054000  20.76000 1.455000  -0.1098000E-01 1.797000  
1 1 1 20 12 27 o 23.88000 0.7818000 24.10000 1.033000  23.66000 1.173000  0.4361000      1.564000  
1 1 1 20 12 28 f 16.22000 1.038000  14.68000 1.519000  17.77000 1.414000  -3.092000      2.075000  
1 1 1 20 12 29 f 21.29000 1.058000  20.51000 1.722000  22.06000 1.231000  -1.555000      2.116000  
1 1 1 20 12 30 o 27.19000 0.8939000 26.85000 1.426000  27.54000 1.078000  -0.6947000     1.788000  
1 1 1 20 12 31 o 8.134000 2.245000  7.579000 3.534000  8.688000 2.768000  -1.108000      4.489000  
1 1 1 20 12 32 o 7.360000 2.251000  7.863000 3.620000  6.857000 2.675000  1.005000       4.502000  
1 1 1 20 12 33 o 13.41000 2.269000  10.27000 4.189000  16.54000 1.743000  -6.262000      4.537000  
1 1 1 20 12 34 o 16.36000 2.274000  16.18000 4.295000  16.54000 1.497000  -0.3525000     4.548000  
1 1 1 20 12 35 o 20.21000 2.069000  18.69000 3.977000  21.74000 1.144000  -3.049000      4.138000  
1 1 1 20 12 36 o 18.75000 2.366000  16.00000 4.386000  21.51000 1.777000  -5.514000      4.732000  
1 1 1 20 12 37 o 11.15000 2.432000  11.18000 4.397000  11.12000 2.082000  0.5853000E-01  4.865000  
1 1 1 20 12 38 o 11.72000 2.493000  11.16000 4.498000  12.28000 2.153000  -1.126000      4.987000  
1 1 1 20 12 39 o 12.13000 2.188000  9.796000 4.017000  14.47000 1.736000  -4.678000      4.376000  
1 1 1 20 12 40 o 11.87000 2.541000  13.37000 4.296000  10.37000 2.714000  2.995000       5.082000  
1 1 1 20 12 41 o 9.920000 2.387000  9.383000 3.979000  10.46000 2.636000  -1.074000      4.773000  
1 1 1 20 12 42 o 18.87000 2.117000  16.42000 3.849000  21.32000 1.766000  -4.893000      4.235000  
1 1 1 20 12 43 o 7.767000 2.204000  6.589000 3.147000  8.945000 3.088000  -2.356000      4.409000  
1 1 1 20 12 44 o 10.89000 3.102000  ?        ?         10.89000 3.102000  ?              ?         
1 1 1 20 13 0  o 5.643000 3.437000  5.643000 3.437000  5.643000 3.437000  0.000000       0.000000  
1 1 1 20 13 1  o 17.64000 1.588000  18.65000 2.094000  16.64000 2.387000  2.010000       3.175000  
1 1 1 20 13 2  o 32.27000 0.8485000 31.95000 1.346000  32.60000 1.033000  -0.6540000     1.697000  
1 1 1 20 13 3  o 47.77000 0.6911000 47.87000 0.9899000 47.66000 0.9647000 0.2156000      1.382000  
1 1 1 20 13 4  o 25.98000 0.9497000 28.33000 1.095000  23.63000 1.552000  4.704000       1.899000  
1 1 1 20 13 5  o 17.88000 1.204000  17.67000 1.576000  18.09000 1.821000  -0.4247000     2.408000  
1 1 1 20 13 6  o 59.27000 0.7665000 59.39000 0.8868000 59.14000 1.250000  0.2512000      1.533000  
1 1 1 20 13 7  o 30.40000 1.099000  36.14000 1.179000  24.65000 1.854000  11.49000       2.197000  
1 1 1 20 13 8  o 15.50000 1.670000  15.71000 1.934000  15.28000 2.723000  0.4285000      3.339000  
1 1 1 20 13 9  o 16.30000 1.442000  17.40000 1.807000  15.20000 2.246000  2.208000       2.883000  
1 1 1 20 13 10 o 54.18000 0.6621000 54.25000 0.8639000 54.11000 1.004000  0.1334000      1.324000  
1 1 1 20 13 11 o 42.73000 0.6465000 43.21000 0.8500000 42.25000 0.9745000 0.9666000      1.293000  
1 1 1 20 13 12 o 37.39000 0.6567000 36.92000 0.8590000 37.85000 0.9936000 -0.9314000     1.313000  
1 1 1 20 13 13 o 30.55000 0.6977000 30.62000 0.9057000 30.48000 1.062000  0.1457000      1.395000  
1 1 1 20 13 14 o 9.297000 1.741000  10.72000 2.116000  7.877000 2.766000  2.841000       3.482000  
1 1 1 20 13 15 o 15.11000 1.227000  16.11000 1.383000  14.11000 2.028000  1.993000       2.455000  
1 1 1 20 13 16 o 7.741000 1.880000  7.529000 2.511000  7.953000 2.800000  -0.4241000     3.761000  
1 1 1 20 13 17 o 23.16000 0.9630000 23.46000 1.067000  22.87000 1.603000  0.5942000      1.926000  
1 1 1 20 13 18 o 23.06000 0.9258000 22.50000 0.9189000 23.62000 1.607000  -1.124000      1.852000  
1 1 1 20 13 19 o 34.09000 0.7492000 34.37000 0.7513000 33.82000 1.296000  0.5511000      1.498000  
1 1 1 20 13 20 o 22.60000 0.9565000 23.18000 0.9042000 22.01000 1.686000  1.168000       1.913000  
1 1 1 20 13 21 o 26.84000 0.8425000 27.37000 0.8108000 26.31000 1.477000  1.065000       1.685000  
1 1 1 20 13 22 o 14.73000 1.061000  14.02000 1.339000  15.44000 1.646000  -1.411000      2.122000  
1 1 1 20 13 23 o 18.39000 0.9501000 18.46000 1.081000  18.31000 1.563000  0.1483000      1.900000  
1 1 1 20 13 24 f 28.59000 0.7379000 28.91000 0.8718000 28.27000 1.191000  0.6370000      1.476000  
1 1 1 20 13 25 o 23.81000 0.8143000 24.27000 0.9211000 23.35000 1.343000  0.9208000      1.629000  
1 1 1 20 13 26 o 32.03000 0.6993000 31.51000 0.8305000 32.55000 1.125000  -1.036000      1.399000  
1 1 1 20 13 27 o 12.90000 1.431000  13.41000 1.698000  12.40000 2.304000  1.013000       2.862000  
1 1 1 20 13 28 o 15.48000 1.500000  15.36000 2.538000  15.60000 1.599000  -0.2368000     2.999000  
1 1 1 20 13 29 o 7.455000 2.039000  8.260000 3.166000  6.650000 2.570000  1.610000       4.078000  
1 1 1 20 13 30 o 18.33000 2.209000  17.53000 4.140000  19.14000 1.541000  -1.611000      4.417000  
1 1 1 20 13 31 o 8.557000 2.409000  8.895000 3.943000  8.218000 2.768000  0.6774000      4.817000  
1 1 1 20 13 32 o 24.24000 1.904000  21.15000 3.610000  27.32000 1.210000  -6.174000      3.807000  
1 1 1 20 13 33 o 19.49000 2.245000  16.95000 4.273000  22.02000 1.376000  -5.072000      4.489000  
1 1 1 20 13 34 o 8.613000 2.451000  9.921000 4.172000  7.305000 2.575000  2.616000       4.903000  
1 1 1 20 13 35 o 15.44000 2.302000  13.28000 4.412000  17.60000 1.311000  -4.318000      4.603000  
1 1 1 20 13 36 o 8.390000 2.160000  7.648000 3.603000  9.132000 2.383000  -1.484000      4.320000  
1 1 1 20 13 37 o 13.06000 2.461000  14.23000 4.512000  11.89000 1.964000  2.336000       4.921000  
1 1 1 20 13 38 o 15.14000 2.403000  13.86000 4.486000  16.42000 1.722000  -2.555000      4.805000  
1 1 1 20 13 39 o 15.25000 2.396000  12.94000 4.475000  17.56000 1.717000  -4.626000      4.793000  
1 1 1 20 13 40 o 9.779000 2.409000  8.243000 3.717000  11.32000 3.065000  -3.073000      4.818000  
1 1 1 20 13 41 o 7.478000 2.294000  8.051000 3.597000  6.905000 2.849000  1.146000       4.589000  
1 1 1 20 13 42 f 7.635000 3.010000  ?        ?         7.635000 3.010000  ?              ?         
1 1 1 20 13 43 o 10.98000 3.223000  ?        ?         10.98000 3.223000  ?              ?         
1 1 1 20 13 44 o 13.78000 2.886000  ?        ?         13.78000 2.886000  ?              ?         
1 1 1 20 14 0  o 20.34000 1.550000  20.34000 1.550000  20.34000 1.550000  0.000000       0.000000  
1 1 1 20 14 1  o 38.21000 0.9042000 38.19000 1.256000  38.24000 1.301000  -0.5498000E-01 1.808000  
1 1 1 20 14 2  o 16.30000 1.686000  15.69000 2.396000  16.91000 2.372000  -1.216000      3.372000  
1 1 1 20 14 3  o 19.34000 1.607000  20.68000 1.193000  17.99000 2.984000  2.697000       3.214000  
1 1 1 20 14 4  o 26.62000 0.8201000 26.40000 0.9895000 26.85000 1.308000  -0.4532000     1.640000  
1 1 1 20 14 5  o 25.22000 1.037000  26.12000 1.004000  24.32000 1.815000  1.794000       2.074000  
1 1 1 20 14 6  f 9.491000 1.976000  10.23000 2.295000  8.750000 3.218000  1.482000       3.952000  
1 1 1 20 14 7  o 17.83000 1.392000  18.35000 1.320000  17.32000 2.452000  1.023000       2.785000  
1 1 1 20 14 8  o 34.22000 0.9010000 34.45000 0.8825000 33.98000 1.571000  0.4641000      1.802000  
1 1 1 20 14 9  o 44.88000 0.6476000 44.68000 0.8471000 45.07000 0.9798000 -0.3880000     1.295000  
1 1 1 20 14 10 o 40.78000 0.6471000 40.31000 0.8581000 41.26000 0.9687000 -0.9456000     1.294000  
1 1 1 20 14 11 o 34.26000 0.7491000 34.36000 1.108000  34.16000 1.008000  0.1936000      1.498000  
1 1 1 20 14 12 o 26.74000 0.7639000 26.80000 1.003000  26.67000 1.153000  0.1229000      1.528000  
1 1 1 20 14 13 o 15.64000 1.197000  16.53000 1.404000  14.76000 1.940000  1.768000       2.394000  
1 1 1 20 14 14 o 8.216000 1.795000  9.469000 2.338000  6.963000 2.724000  2.506000       3.590000  
1 1 1 20 14 15 o 18.46000 1.025000  17.93000 1.322000  18.98000 1.566000  -1.048000      2.049000  
1 1 1 20 14 16 o 9.000000 1.960000  9.035000 2.411000  8.966000 3.090000  0.6935000E-01  3.919000  
1 1 1 20 14 17 o 23.93000 0.9004000 23.77000 0.8924000 24.10000 1.564000  -0.3357000     1.801000  
1 1 1 20 14 18 o 16.06000 1.230000  15.02000 1.291000  17.10000 2.095000  -2.076000      2.461000  
1 1 1 20 14 19 o 22.14000 0.9119000 20.60000 0.9539000 23.69000 1.554000  -3.093000      1.824000  
1 1 1 20 14 20 o 21.65000 0.9372000 21.11000 0.9521000 22.19000 1.615000  -1.077000      1.874000  
1 1 1 20 14 21 o 17.38000 1.139000  16.95000 1.110000  17.81000 1.989000  -0.8542000     2.278000  
1 1 1 20 14 22 o 7.935000 1.710000  6.578000 2.297000  9.292000 2.534000  -2.715000      3.420000  
1 1 1 20 14 23 o 22.00000 0.8278000 21.86000 0.9706000 22.14000 1.341000  -0.2823000     1.656000  
1 1 1 20 14 24 o 15.88000 1.106000  15.49000 1.287000  16.27000 1.800000  -0.7834000     2.213000  
1 1 1 20 14 25 o 12.02000 1.414000  10.89000 1.825000  13.14000 2.162000  -2.242000      2.829000  
1 1 1 20 14 26 o 8.160000 1.991000  9.225000 2.901000  7.094000 2.727000  2.130000       3.982000  
1 1 1 20 14 27 o 9.368000 2.118000  10.25000 3.190000  8.484000 2.789000  1.767000       4.237000  
1 1 1 20 14 28 o 7.923000 2.003000  7.395000 3.042000  8.451000 2.606000  -1.056000      4.005000  
1 1 1 20 14 29 o 19.33000 1.584000  ?        ?         19.33000 1.584000  ?              ?         
1 1 1 20 14 30 o 12.18000 2.534000  12.20000 4.491000  12.15000 2.347000  0.4762000E-01  5.068000  
1 1 1 20 14 31 o 11.66000 2.573000  12.33000 4.490000  10.99000 2.514000  1.345000       5.146000  
1 1 1 20 14 32 o 19.12000 1.959000  24.15000 3.293000  14.09000 2.122000  10.06000       3.917000  
1 1 1 20 14 33 o 18.19000 2.172000  18.27000 4.017000  18.11000 1.651000  0.1577000      4.343000  
1 1 1 20 14 34 o 19.13000 2.163000  17.05000 4.109000  21.21000 1.355000  -4.153000      4.327000  
1 1 1 20 14 35 o 12.52000 2.249000  10.62000 4.207000  14.42000 1.593000  -3.803000      4.499000  
1 1 1 20 14 36 o 16.51000 2.285000  13.19000 4.397000  19.84000 1.248000  -6.651000      4.571000  
1 1 1 20 14 37 o 9.432000 2.413000  9.903000 4.142000  8.962000 2.478000  0.9407000      4.827000  
1 1 1 20 14 38 o 6.745000 2.180000  7.621000 3.579000  5.870000 2.492000  1.751000       4.361000  
1 1 1 20 14 39 o 6.919000 2.225000  7.411000 3.507000  6.427000 2.739000  0.9834000      4.450000  
1 1 1 20 14 40 o 19.91000 2.232000  14.41000 4.176000  25.42000 1.578000  -11.02000      4.465000  
1 1 1 20 14 41 o 14.67000 2.787000  ?        ?         14.67000 2.787000  ?              ?         
1 1 1 20 14 42 o 16.61000 2.561000  ?        ?         16.61000 2.561000  ?              ?         
1 1 1 20 14 43 o 34.74000 1.596000  ?        ?         34.74000 1.596000  ?              ?         
1 1 1 20 15 0  o 8.252000 3.511000  8.252000 3.511000  8.252000 3.511000  0.000000       0.000000  
1 1 1 20 15 1  f 11.87000 2.167000  9.388000 2.416000  14.36000 3.598000  -4.972000      4.334000  
1 1 1 20 15 2  o 7.714000 2.019000  8.567000 2.453000  6.861000 3.208000  1.706000       4.039000  
1 1 1 20 15 3  o 15.18000 1.970000  15.37000 1.527000  14.99000 3.631000  0.3839000      3.939000  
1 1 1 20 15 4  o 25.87000 0.9828000 25.87000 0.9828000 ?        ?         ?              ?         
1 1 1 20 15 5  o 12.03000 1.910000  12.30000 1.923000  11.77000 3.300000  0.5315000      3.819000  
1 1 1 20 15 6  o 9.827000 1.839000  10.79000 2.166000  8.866000 2.973000  1.922000       3.679000  
1 1 1 20 15 7  o 19.80000 1.042000  19.62000 1.224000  19.98000 1.685000  -0.3587000     2.083000  
1 1 1 20 15 8  o 13.18000 1.399000  11.98000 2.024000  14.38000 1.933000  -2.398000      2.799000  
1 1 1 20 15 9  o 7.895000 1.781000  5.953000 2.414000  9.838000 2.619000  -3.885000      3.562000  
1 1 1 20 15 10 o 22.04000 0.8828000 20.70000 1.221000  23.38000 1.276000  -2.678000      1.766000  
1 1 1 20 15 11 o 21.76000 0.9724000 22.02000 1.143000  21.51000 1.573000  0.5067000      1.945000  
1 1 1 20 15 12 o 14.14000 1.323000  12.83000 1.888000  15.44000 1.854000  -2.618000      2.647000  
1 1 1 20 15 13 o 13.28000 1.426000  13.02000 1.853000  13.54000 2.167000  -0.5192000     2.852000  
1 1 1 20 15 14 o 29.51000 0.8470000 28.37000 1.263000  30.65000 1.129000  -2.280000      1.694000  
1 1 1 20 15 15 o 21.02000 1.043000  21.03000 1.172000  21.02000 1.725000  0.1297000E-01  2.085000  
1 1 1 20 15 16 o 40.24000 0.7095000 39.65000 0.7416000 40.83000 1.210000  -1.177000      1.419000  
1 1 1 20 15 17 o 21.31000 1.034000  22.68000 1.011000  19.94000 1.803000  2.736000       2.067000  
1 1 1 20 15 18 o 24.88000 0.8534000 24.57000 0.8735000 25.18000 1.466000  -0.6120000     1.707000  
1 1 1 20 15 19 o 21.46000 0.9568000 21.03000 0.9831000 21.88000 1.642000  -0.8424000     1.914000  
1 1 1 20 15 20 o 30.00000 0.7786000 30.14000 0.7873000 29.87000 1.343000  0.2774000      1.557000  
1 1 1 20 15 21 o 22.72000 0.9373000 22.50000 0.9439000 22.95000 1.620000  -0.4475000     1.875000  
1 1 1 20 15 22 o 21.88000 0.7682000 21.51000 0.9780000 22.24000 1.185000  -0.7313000     1.536000  
1 1 1 20 15 23 o 6.217000 1.753000  5.154000 2.176000  7.281000 2.749000  -2.127000      3.507000  
1 1 1 20 15 24 f 28.82000 0.7555000 29.57000 0.9009000 28.07000 1.213000  1.505000       1.511000  
1 1 1 20 15 25 o 19.51000 1.197000  18.36000 1.873000  20.66000 1.489000  -2.301000      2.393000  
1 1 1 20 15 26 o 7.909000 2.116000  8.177000 3.181000  7.640000 2.792000  0.5373000      4.233000  
1 1 1 20 15 27 o 15.68000 1.705000  12.60000 3.024000  18.76000 1.575000  -6.158000      3.409000  
1 1 1 20 15 28 o 25.81000 1.547000  ?        ?         25.81000 1.547000  ?              ?         
1 1 1 20 15 29 o 16.39000 1.762000  ?        ?         16.39000 1.762000  ?              ?         
1 1 1 20 15 30 o 12.81000 2.380000  ?        ?         12.81000 2.380000  ?              ?         
1 1 1 20 15 31 o 33.46000 1.430000  32.54000 2.628000  34.38000 1.127000  -1.836000      2.860000  
1 1 1 20 15 32 o 6.123000 2.106000  7.827000 3.643000  4.420000 2.114000  3.407000       4.212000  
1 1 1 20 15 33 f 9.015000 2.410000  9.649000 4.003000  8.381000 2.685000  1.268000       4.820000  
1 1 1 20 15 34 o 18.36000 2.055000  16.86000 3.849000  19.87000 1.439000  -3.012000      4.109000  
1 1 1 20 15 35 o 7.108000 2.252000  8.309000 3.740000  5.907000 2.509000  2.402000       4.504000  
1 1 1 20 15 36 o 7.466000 2.240000  7.745000 3.617000  7.187000 2.643000  0.5581000      4.479000  
1 1 1 20 15 37 o 9.182000 2.613000  10.82000 4.362000  7.546000 2.878000  3.273000       5.226000  
1 1 1 20 15 38 o 14.05000 2.362000  10.55000 4.345000  17.55000 1.852000  -6.999000      4.723000  
1 1 1 20 15 39 o 13.70000 2.689000  ?        ?         13.70000 2.689000  ?              ?         
1 1 1 20 15 40 o 6.257000 2.805000  ?        ?         6.257000 2.805000  ?              ?         
1 1 1 20 15 41 o 8.575000 3.196000  ?        ?         8.575000 3.196000  ?              ?         
1 1 1 20 15 42 o 7.922000 3.178000  ?        ?         7.922000 3.178000  ?              ?         
1 1 1 20 16 0  o 19.88000 1.375000  19.88000 1.375000  19.88000 1.375000  0.000000       0.000000  
1 1 1 20 16 1  o 16.97000 1.435000  15.64000 1.996000  18.30000 2.063000  -2.659000      2.870000  
1 1 1 20 16 2  o 20.06000 1.418000  19.62000 1.223000  20.50000 2.558000  -0.8861000     2.835000  
1 1 1 20 16 3  o 28.16000 1.148000  30.01000 0.9022000 26.31000 2.112000  3.700000       2.297000  
1 1 1 20 16 4  o 42.07000 0.7664000 42.76000 0.8342000 41.39000 1.286000  1.373000       1.533000  
1 1 1 20 16 5  o 40.52000 0.7660000 40.56000 0.8411000 40.48000 1.281000  0.7536000E-01  1.532000  
1 1 1 20 16 6  o 30.96000 0.8937000 31.62000 1.035000  30.31000 1.457000  1.309000       1.787000  
1 1 1 20 16 7  o 24.24000 0.8415000 25.51000 1.040000  22.98000 1.323000  2.528000       1.683000  
1 1 1 20 16 8  o 41.62000 0.6905000 41.03000 0.9753000 42.20000 0.9779000 -1.174000      1.381000  
1 1 1 20 16 9  o 71.66000 0.7550000 71.79000 0.9952000 71.53000 1.136000  0.2630000      1.510000  
1 1 1 20 16 10 o 18.08000 1.448000  18.68000 2.086000  17.48000 2.009000  1.204000       2.896000  
1 1 1 20 16 11 o 16.39000 1.131000  15.57000 1.535000  17.20000 1.662000  -1.626000      2.262000  
1 1 1 20 16 12 o 7.521000 1.872000  7.711000 2.547000  7.331000 2.743000  0.3801000      3.743000  
1 1 1 20 16 13 o 14.01000 1.486000  14.22000 1.674000  13.80000 2.455000  0.4295000      2.972000  
1 1 1 20 16 14 o 21.28000 0.9720000 21.33000 1.007000  21.23000 1.663000  0.1052000      1.944000  
1 1 1 20 16 15 o 34.23000 0.7190000 34.21000 0.7503000 34.25000 1.227000  -0.3613000E-01 1.438000  
1 1 1 20 16 16 o 19.78000 1.030000  20.48000 1.014000  19.08000 1.792000  1.394000       2.059000  
1 1 1 20 16 17 o 26.05000 0.8860000 25.79000 1.065000  26.30000 1.416000  -0.5122000     1.772000  
1 1 1 20 16 18 o 31.59000 0.7492000 31.56000 0.7824000 31.61000 1.278000  -0.5488000E-01 1.498000  
1 1 1 20 16 19 o 11.27000 1.683000  8.604000 2.246000  13.94000 2.508000  -5.336000      3.366000  
1 1 1 20 16 20 o 16.04000 1.243000  14.43000 1.439000  17.66000 2.027000  -3.228000      2.486000  
1 1 1 20 16 21 o 30.64000 0.6468000 30.29000 0.8183000 30.98000 1.002000  -0.6966000     1.294000  
1 1 1 20 16 22 o 7.021000 1.665000  4.726000 2.120000  9.315000 2.567000  -4.589000      3.330000  
1 1 1 20 16 23 o 35.33000 0.6215000 35.28000 0.7769000 35.39000 0.9703000 -0.1025000     1.243000  
1 1 1 20 16 24 o 27.53000 0.9639000 27.73000 1.437000  27.34000 1.285000  0.3896000      1.928000  
1 1 1 20 16 25 o 28.61000 0.9345000 28.24000 1.409000  28.98000 1.228000  -0.7391000     1.869000  
1 1 1 20 16 26 o 35.49000 0.9417000 37.13000 1.490000  33.84000 1.152000  3.286000       1.883000  
1 1 1 20 16 27 o 9.872000 3.115000  ?        ?         9.872000 3.115000  ?              ?         
1 1 1 20 16 28 o 13.25000 2.693000  ?        ?         13.25000 2.693000  ?              ?         
1 1 1 20 16 29 f 10.25000 3.045000  ?        ?         10.25000 3.045000  ?              ?         
1 1 1 20 16 30 o 21.96000 1.459000  ?        ?         21.96000 1.459000  ?              ?         
1 1 1 20 16 31 o 25.20000 1.837000  21.75000 3.471000  28.65000 1.203000  -6.895000      3.673000  
1 1 1 20 16 32 o 18.48000 2.283000  15.66000 4.344000  21.31000 1.408000  -5.657000      4.567000  
1 1 1 20 16 33 o 21.51000 1.976000  20.11000 3.720000  22.91000 1.336000  -2.796000      3.952000  
1 1 1 20 16 34 o 13.49000 2.466000  13.14000 4.503000  13.85000 2.012000  -0.7109000     4.932000  
1 1 1 20 16 35 o 9.287000 2.579000  10.26000 4.261000  8.317000 2.905000  1.940000       5.157000  
1 1 1 20 16 36 o 14.72000 2.275000  9.661000 4.204000  19.79000 1.739000  -10.13000      4.550000  
1 1 1 20 16 37 o 16.05000 2.157000  ?        ?         16.05000 2.157000  ?              ?         
1 1 1 20 16 38 o 14.97000 2.468000  ?        ?         14.97000 2.468000  ?              ?         
1 1 1 20 16 39 o 12.70000 2.947000  ?        ?         12.70000 2.947000  ?              ?         
1 1 1 20 16 40 o 7.399000 3.066000  ?        ?         7.399000 3.066000  ?              ?         
1 1 1 20 16 41 o 15.27000 2.622000  ?        ?         15.27000 2.622000  ?              ?         
1 1 1 20 17 0  o 25.75000 1.171000  25.75000 1.171000  25.75000 1.171000  0.000000       0.000000  
1 1 1 20 17 1  o 50.07000 0.7584000 49.96000 0.9708000 50.17000 1.165000  -0.2130000     1.517000  
1 1 1 20 17 2  o 19.28000 1.332000  19.46000 2.012000  19.10000 1.746000  0.3662000      2.664000  
1 1 1 20 17 3  o 28.68000 0.9210000 28.40000 1.079000  28.96000 1.493000  -0.5618000     1.842000  
1 1 1 20 17 4  o 13.28000 1.810000  17.28000 1.598000  9.274000 3.247000  8.009000       3.619000  
1 1 1 20 17 5  o 23.77000 0.8753000 23.51000 1.103000  24.03000 1.359000  -0.5146000     1.751000  
1 1 1 20 17 6  o 39.87000 0.6666000 40.55000 0.8553000 39.18000 1.023000  1.369000       1.333000  
1 1 1 20 17 7  o 23.26000 1.006000  23.72000 1.101000  22.80000 1.685000  0.9160000      2.013000  
1 1 1 20 17 8  o 18.05000 1.092000  18.48000 1.343000  17.63000 1.722000  0.8494000      2.184000  
1 1 1 20 17 9  o 40.70000 0.6880000 41.10000 0.9583000 40.29000 0.9873000 0.8066000      1.376000  
1 1 1 20 17 10 o 8.563000 1.752000  10.68000 2.308000  6.448000 2.636000  4.229000       3.504000  
1 1 1 20 17 11 o 16.68000 1.098000  15.98000 1.453000  17.38000 1.647000  -1.400000      2.196000  
1 1 1 20 17 12 o 10.57000 1.801000  10.96000 2.121000  10.18000 2.912000  0.7773000      3.603000  
1 1 1 20 17 13 o 9.372000 1.758000  10.53000 1.890000  8.210000 2.964000  2.323000       3.515000  
1 1 1 20 17 14 o 32.18000 0.7348000 31.45000 0.7672000 32.91000 1.253000  -1.465000      1.470000  
1 1 1 20 17 15 o 32.38000 0.7498000 32.70000 0.7781000 32.05000 1.282000  0.6504000      1.500000  
1 1 1 20 17 16 o 22.02000 0.9444000 22.41000 0.9446000 21.63000 1.636000  0.7757000      1.889000  
1 1 1 20 17 17 o 10.20000 1.747000  11.36000 1.761000  9.035000 3.018000  2.329000       3.494000  
1 1 1 20 17 18 o 26.08000 0.8379000 25.77000 0.8804000 26.39000 1.426000  -0.6179000     1.676000  
1 1 1 20 17 19 o 36.14000 0.7254000 35.81000 0.7808000 36.47000 1.223000  -0.6603000     1.451000  
1 1 1 20 17 20 o 20.88000 1.080000  20.81000 1.284000  20.94000 1.736000  -0.1308000     2.160000  
1 1 1 20 17 21 o 5.609000 1.671000  5.937000 2.381000  5.280000 2.346000  0.6567000      3.343000  
1 1 1 20 17 22 o 15.92000 1.062000  15.15000 1.407000  16.69000 1.591000  -1.540000      2.123000  
1 1 1 20 17 23 o 14.04000 1.457000  14.22000 2.190000  13.87000 1.923000  0.3489000      2.914000  
1 1 1 20 17 24 o 21.23000 1.186000  20.23000 1.883000  22.23000 1.443000  -2.001000      2.373000  
1 1 1 20 17 25 o 36.35000 1.488000  33.06000 2.752000  39.65000 1.132000  -6.591000      2.976000  
1 1 1 20 17 26 o 9.786000 3.182000  ?        ?         9.786000 3.182000  ?              ?         
1 1 1 20 17 27 o 28.08000 1.584000  ?        ?         28.08000 1.584000  ?              ?         
1 1 1 20 17 28 o 24.51000 1.683000  ?        ?         24.51000 1.683000  ?              ?         
1 1 1 20 17 29 o 18.95000 1.923000  ?        ?         18.95000 1.923000  ?              ?         
1 1 1 20 17 30 o 23.37000 1.601000  ?        ?         23.37000 1.601000  ?              ?         
1 1 1 20 17 31 o 34.06000 1.472000  31.34000 2.725000  36.79000 1.116000  -5.454000      2.945000  
1 1 1 20 17 32 o 15.04000 2.317000  10.57000 4.381000  19.50000 1.512000  -8.935000      4.634000  
1 1 1 20 17 33 o 26.52000 1.798000  23.63000 3.314000  29.41000 1.399000  -5.782000      3.597000  
1 1 1 20 17 34 o 13.78000 2.569000  13.32000 4.546000  14.23000 2.395000  -0.9042000     5.138000  
1 1 1 20 17 35 o 16.86000 2.118000  ?        ?         16.86000 2.118000  ?              ?         
1 1 1 20 17 36 o 6.606000 2.781000  ?        ?         6.606000 2.781000  ?              ?         
1 1 1 20 17 37 o 19.47000 1.959000  ?        ?         19.47000 1.959000  ?              ?         
1 1 1 20 17 38 o 6.793000 2.882000  ?        ?         6.793000 2.882000  ?              ?         
1 1 1 20 17 39 o 21.69000 1.929000  ?        ?         21.69000 1.929000  ?              ?         
1 1 1 20 17 40 o 19.53000 2.257000  ?        ?         19.53000 2.257000  ?              ?         
1 1 1 20 18 0  o 14.14000 2.305000  14.14000 2.305000  14.14000 2.305000  0.000000       0.000000  
1 1 1 20 18 1  o 26.16000 0.8685000 25.98000 1.307000  26.34000 1.144000  -0.3651000     1.737000  
1 1 1 20 18 2  o 15.72000 1.232000  16.46000 1.648000  14.97000 1.833000  1.488000       2.465000  
1 1 1 20 18 3  o 31.58000 0.6965000 31.44000 1.046000  31.72000 0.9205000 -0.2837000     1.393000  
1 1 1 20 18 4  o 14.06000 1.428000  13.04000 2.019000  15.08000 2.020000  -2.032000      2.857000  
1 1 1 20 18 5  f 15.64000 1.271000  15.16000 1.723000  16.11000 1.868000  -0.9524000     2.542000  
1 1 1 20 18 6  o 27.36000 0.7692000 27.58000 0.9802000 27.13000 1.186000  0.4476000      1.538000  
1 1 1 20 18 7  o 22.36000 0.9283000 22.36000 1.273000  22.36000 1.351000  0.5737000E-02  1.857000  
1 1 1 20 18 8  f 10.56000 1.721000  11.14000 2.112000  9.983000 2.719000  1.159000       3.443000  
1 1 1 20 18 9  o 18.90000 1.021000  19.72000 1.225000  18.07000 1.633000  1.653000       2.042000  
1 1 1 20 18 10 o 16.01000 1.657000  15.39000 1.538000  16.64000 2.936000  -1.252000      3.315000  
1 1 1 20 18 11 o 28.29000 0.6890000 29.26000 0.8181000 27.33000 1.109000  1.930000       1.378000  
1 1 1 20 18 12 o 22.81000 0.9011000 22.35000 0.9792000 23.26000 1.513000  -0.9175000     1.802000  
1 1 1 20 18 13 o 28.44000 0.7909000 28.48000 0.8269000 28.39000 1.348000  0.9326000E-01  1.582000  
1 1 1 20 18 14 o 18.17000 1.133000  19.35000 1.072000  16.99000 1.996000  2.365000       2.266000  
1 1 1 20 18 15 o 13.79000 1.548000  15.45000 1.302000  12.13000 2.808000  3.314000       3.095000  
1 1 1 20 18 16 o 11.59000 1.630000  10.70000 1.872000  12.48000 2.669000  -1.776000      3.260000  
1 1 1 20 18 17 o 19.58000 1.064000  20.05000 1.136000  19.11000 1.799000  0.9359000      2.128000  
1 1 1 20 18 18 o 5.499000 1.722000  4.698000 2.090000  6.300000 2.738000  -1.602000      3.445000  
1 1 1 20 18 19 o 13.33000 1.254000  13.44000 1.530000  13.22000 1.987000  0.2208000      2.508000  
1 1 1 20 18 20 o 28.27000 0.6829000 28.16000 0.8625000 28.37000 1.059000  -0.2062000     1.366000  
1 1 1 20 18 21 o 20.57000 0.9098000 20.60000 1.265000  20.53000 1.308000  0.6628000E-01  1.820000  
1 1 1 20 18 22 o 13.31000 1.522000  14.76000 2.098000  11.86000 2.205000  2.895000       3.044000  
1 1 1 20 18 23 o 9.632000 1.995000  11.26000 2.980000  8.005000 2.654000  3.254000       3.991000  
1 1 1 20 18 24 o 8.107000 2.355000  8.462000 3.872000  7.751000 2.680000  0.7113000      4.709000  
1 1 1 20 18 25 o 35.07000 1.542000  31.86000 2.698000  38.29000 1.492000  -6.428000      3.083000  
1 1 1 20 18 26 o 25.11000 1.742000  ?        ?         25.11000 1.742000  ?              ?         
1 1 1 20 18 27 o 29.56000 1.576000  ?        ?         29.56000 1.576000  ?              ?         
1 1 1 20 18 28 o 13.39000 2.775000  ?        ?         13.39000 2.775000  ?              ?         
1 1 1 20 18 29 o 15.67000 2.196000  ?        ?         15.67000 2.196000  ?              ?         
1 1 1 20 18 30 o 6.043000 2.643000  ?        ?         6.043000 2.643000  ?              ?         
1 1 1 20 18 31 o 24.20000 1.558000  ?        ?         24.20000 1.558000  ?              ?         
1 1 1 20 18 32 o 9.987000 2.410000  8.612000 3.870000  11.36000 2.873000  -2.750000      4.820000  
1 1 1 20 18 33 o 11.06000 2.976000  ?        ?         11.06000 2.976000  ?              ?         
1 1 1 20 18 34 o 15.69000 2.286000  ?        ?         15.69000 2.286000  ?              ?         
1 1 1 20 18 35 o 16.10000 2.381000  ?        ?         16.10000 2.381000  ?              ?         
1 1 1 20 18 36 o 15.37000 2.361000  ?        ?         15.37000 2.361000  ?              ?         
1 1 1 20 18 37 o 10.25000 3.117000  ?        ?         10.25000 3.117000  ?              ?         
1 1 1 20 18 38 o 25.12000 1.741000  ?        ?         25.12000 1.741000  ?              ?         
1 1 1 20 19 0  o 13.61000 2.085000  13.61000 2.085000  13.61000 2.085000  0.000000       0.000000  
1 1 1 20 19 1  o 16.38000 1.177000  15.57000 1.732000  17.18000 1.594000  -1.615000      2.354000  
1 1 1 20 19 2  o 19.55000 1.026000  19.44000 1.607000  19.66000 1.275000  -0.2157000     2.051000  
1 1 1 20 19 3  o 10.82000 1.697000  9.639000 2.753000  12.01000 1.986000  -2.367000      3.395000  
1 1 1 20 19 4  o 33.67000 0.6621000 33.68000 0.9826000 33.66000 0.8875000 0.2202000E-01  1.324000  
1 1 1 20 19 5  o 28.00000 0.7248000 27.52000 1.090000  28.49000 0.9555000 -0.9693000     1.450000  
1 1 1 20 19 6  o 12.87000 1.566000  12.46000 2.137000  13.29000 2.290000  -0.8261000     3.132000  
1 1 1 20 19 7  o 13.12000 1.489000  12.52000 2.058000  13.73000 2.151000  -1.215000      2.978000  
1 1 1 20 19 8  o 10.54000 1.848000  10.34000 2.222000  10.73000 2.954000  -0.3911000     3.696000  
1 1 1 20 19 9  o 38.31000 0.7404000 37.81000 0.8744000 38.81000 1.195000  -1.002000      1.481000  
1 1 1 20 19 10 o 17.02000 1.364000  18.44000 1.496000  15.59000 2.281000  2.852000       2.728000  
1 1 1 20 19 11 o 41.40000 0.7018000 41.46000 0.7457000 41.35000 1.189000  0.1121000      1.404000  
1 1 1 20 19 12 o 31.14000 0.7617000 30.70000 0.8195000 31.58000 1.284000  -0.8835000     1.523000  
1 1 1 20 19 13 o 29.38000 0.7541000 29.69000 0.8182000 29.07000 1.267000  0.6175000      1.508000  
1 1 1 20 19 14 o 17.78000 0.9679000 17.33000 1.211000  18.23000 1.510000  -0.9016000     1.936000  
1 1 1 20 19 15 o 11.60000 1.444000  11.54000 1.790000  11.66000 2.265000  -0.1176000     2.887000  
1 1 1 20 19 16 o 38.22000 0.6134000 37.91000 0.7635000 38.53000 0.9603000 -0.6180000     1.227000  
1 1 1 20 19 17 o 27.17000 0.7407000 27.64000 0.9560000 26.71000 1.132000  0.9354000      1.481000  
1 1 1 20 19 18 o 24.88000 0.7471000 24.95000 0.9229000 24.81000 1.175000  0.1446000      1.494000  
1 1 1 20 19 19 o 37.02000 0.6188000 36.68000 0.7771000 37.35000 0.9633000 -0.6681000     1.238000  
1 1 1 20 19 20 o 15.64000 1.116000  15.01000 1.510000  16.27000 1.645000  -1.257000      2.233000  
1 1 1 20 19 21 o 14.50000 1.607000  13.45000 2.734000  15.55000 1.689000  -2.106000      3.214000  
1 1 1 20 19 22 o 13.17000 1.701000  13.11000 2.798000  13.23000 1.937000  -0.1181000     3.403000  
1 1 1 20 19 23 o 19.93000 2.267000  18.70000 4.338000  21.15000 1.318000  -2.451000      4.534000  
1 1 1 20 19 24 o 33.74000 1.590000  31.25000 2.954000  36.24000 1.177000  -4.994000      3.180000  
1 1 1 20 19 25 o 7.832000 2.457000  8.008000 3.807000  7.656000 3.107000  0.3522000      4.914000  
1 1 1 20 19 26 o 15.19000 2.644000  ?        ?         15.19000 2.644000  ?              ?         
1 1 1 20 19 27 o 19.07000 2.057000  ?        ?         19.07000 2.057000  ?              ?         
1 1 1 20 19 28 o 6.455000 2.786000  ?        ?         6.455000 2.786000  ?              ?         
1 1 1 20 19 29 o 11.52000 2.908000  ?        ?         11.52000 2.908000  ?              ?         
1 1 1 20 19 30 o 26.43000 1.577000  ?        ?         26.43000 1.577000  ?              ?         
1 1 1 20 19 31 o 24.87000 1.736000  ?        ?         24.87000 1.736000  ?              ?         
1 1 1 20 19 32 o 18.87000 2.168000  ?        ?         18.87000 2.168000  ?              ?         
1 1 1 20 19 33 o 17.15000 2.223000  ?        ?         17.15000 2.223000  ?              ?         
1 1 1 20 19 34 o 7.235000 2.982000  ?        ?         7.235000 2.982000  ?              ?         
1 1 1 20 19 35 o 8.888000 3.279000  ?        ?         8.888000 3.279000  ?              ?         
1 1 1 20 19 36 o 28.17000 1.659000  ?        ?         28.17000 1.659000  ?              ?         
1 1 1 20 20 0  o 22.04000 1.146000  22.04000 1.146000  22.04000 1.146000  0.000000       0.000000  
1 1 1 20 20 1  o 32.21000 0.6948000 32.19000 1.044000  32.23000 0.9167000 -0.4359000E-01 1.390000  
1 1 1 20 20 2  o 21.74000 0.8827000 22.71000 1.268000  20.76000 1.228000  1.956000       1.765000  
1 1 1 20 20 3  o 6.695000 1.796000  7.988000 2.728000  5.402000 2.336000  2.587000       3.592000  
1 1 1 20 20 4  o 6.646000 1.803000  5.779000 2.529000  7.513000 2.571000  -1.734000      3.606000  
1 1 1 20 20 5  o 26.07000 0.7715000 26.33000 1.127000  25.81000 1.054000  0.5262000      1.543000  
1 1 1 20 20 6  o 15.70000 1.207000  14.42000 1.785000  16.98000 1.626000  -2.563000      2.415000  
1 1 1 20 20 7  o 16.17000 1.231000  14.69000 1.424000  17.65000 2.009000  -2.952000      2.462000  
1 1 1 20 20 8  o 9.254000 1.908000  7.737000 2.381000  10.77000 2.982000  -3.033000      3.816000  
1 1 1 20 20 9  o 18.33000 1.118000  18.24000 1.226000  18.41000 1.869000  -0.1754000     2.235000  
1 1 1 20 20 10 o 30.76000 0.7792000 31.40000 0.8389000 30.11000 1.313000  1.290000       1.558000  
1 1 1 20 20 11 o 30.82000 0.7660000 30.17000 0.8327000 31.46000 1.286000  -1.291000      1.532000  
1 1 1 20 20 12 f 21.64000 0.9646000 21.63000 1.013000  21.65000 1.642000  -0.2796000E-01 1.929000  
1 1 1 20 20 13 o 13.90000 1.552000  13.17000 2.027000  14.63000 2.349000  -1.459000      3.103000  
1 1 1 20 20 14 o 6.838000 1.863000  7.190000 2.483000  6.487000 2.778000  0.7033000      3.726000  
1 1 1 20 20 15 o 10.43000 1.600000  11.09000 1.859000  9.781000 2.605000  1.306000       3.200000  
1 1 1 20 20 16 o 22.46000 0.9083000 23.19000 0.9694000 21.73000 1.536000  1.464000       1.817000  
1 1 1 20 20 17 o 32.01000 0.7611000 32.61000 0.8894000 31.41000 1.235000  1.198000       1.522000  
1 1 1 20 20 18 o 9.681000 1.734000  10.74000 2.133000  8.620000 2.733000  2.121000       3.467000  
1 1 1 20 20 19 o 23.92000 0.9039000 23.99000 1.362000  23.86000 1.188000  0.1261000      1.808000  
1 1 1 20 20 20 o 10.38000 1.874000  11.15000 2.730000  9.606000 2.567000  1.546000       3.747000  
1 1 1 20 20 21 o 18.89000 2.448000  15.56000 4.726000  22.23000 1.276000  -6.668000      4.895000  
1 1 1 20 20 22 o 26.41000 1.777000  25.86000 3.292000  26.96000 1.339000  -1.095000      3.554000  
1 1 1 20 20 23 o 8.320000 2.411000  8.157000 3.819000  8.482000 2.945000  -0.3256000     4.823000  
1 1 1 20 20 24 o 8.090000 2.354000  8.013000 3.740000  8.166000 2.858000  -0.1531000     4.707000  
1 1 1 20 20 25 o 11.58000 2.533000  11.08000 4.427000  12.07000 2.462000  -0.9943000     5.065000  
1 1 1 20 20 26 o 36.77000 1.474000  ?        ?         36.77000 1.474000  ?              ?         
1 1 1 20 20 27 o 6.259000 2.803000  ?        ?         6.259000 2.803000  ?              ?         
1 1 1 20 20 28 o 17.54000 2.244000  ?        ?         17.54000 2.244000  ?              ?         
1 1 1 20 20 29 o 12.40000 3.171000  ?        ?         12.40000 3.171000  ?              ?         
1 1 1 20 20 30 o 20.13000 2.097000  ?        ?         20.13000 2.097000  ?              ?         
1 1 1 20 20 31 o 9.699000 3.240000  ?        ?         9.699000 3.240000  ?              ?         
1 1 1 20 20 32 o 6.833000 2.940000  ?        ?         6.833000 2.940000  ?              ?         
1 1 1 20 20 33 o 17.90000 2.248000  ?        ?         17.90000 2.248000  ?              ?         
1 1 1 20 20 34 o 15.27000 2.720000  ?        ?         15.27000 2.720000  ?              ?         
1 1 1 20 21 0  o 12.76000 1.996000  12.76000 1.996000  12.76000 1.996000  0.000000       0.000000  
1 1 1 20 21 1  o 9.894000 1.689000  10.57000 2.317000  9.216000 2.457000  1.357000       3.377000  
1 1 1 20 21 2  o 9.770000 1.804000  10.74000 2.548000  8.801000 2.554000  1.938000       3.607000  
1 1 1 20 21 3  o 10.20000 1.732000  9.838000 2.551000  10.57000 2.344000  -0.7296000     3.465000  
1 1 1 20 21 4  o 23.08000 0.8931000 23.49000 1.258000  22.66000 1.268000  0.8264000      1.786000  
1 1 1 20 21 5  o 17.86000 0.9945000 17.50000 1.283000  18.22000 1.520000  -0.7218000     1.989000  
1 1 1 20 21 6  o 17.28000 1.060000  17.78000 1.333000  16.79000 1.648000  0.9914000      2.119000  
1 1 1 20 21 7  o 20.34000 0.8983000 20.30000 1.108000  20.39000 1.415000  -0.8301000E-01 1.797000  
1 1 1 20 21 8  o 20.75000 0.8957000 20.69000 1.120000  20.82000 1.398000  -0.1300000     1.791000  
1 1 1 20 21 9  o 42.94000 0.7240000 43.01000 0.8131000 42.88000 1.198000  0.1285000      1.448000  
1 1 1 20 21 10 o 17.87000 1.151000  15.39000 1.448000  20.35000 1.789000  -4.959000      2.302000  
1 1 1 20 21 11 o 23.97000 0.9078000 23.20000 1.009000  24.74000 1.509000  -1.537000      1.816000  
1 1 1 20 21 12 o 25.78000 0.8799000 27.22000 0.9099000 24.35000 1.506000  2.863000       1.760000  
1 1 1 20 21 13 o 25.42000 0.8770000 25.18000 0.9780000 25.66000 1.456000  -0.4844000     1.754000  
1 1 1 20 21 14 o 8.182000 1.893000  5.961000 2.337000  10.40000 2.980000  -4.443000      3.787000  
1 1 1 20 21 15 o 9.702000 1.834000  9.778000 2.155000  9.626000 2.968000  0.1520000      3.668000  
1 1 1 20 21 16 o 23.74000 0.9884000 24.63000 1.240000  22.85000 1.540000  1.780000       1.977000  
1 1 1 20 21 17 o 8.328000 1.872000  8.965000 2.579000  7.690000 2.714000  1.276000       3.744000  
1 1 1 20 21 18 o 4.419000 1.503000  4.204000 2.069000  4.634000 2.180000  -0.4305000     3.006000  
1 1 1 20 21 19 o 21.76000 1.043000  21.09000 1.607000  22.43000 1.330000  -1.335000      2.086000  
1 1 1 20 21 20 o 19.03000 1.629000  18.12000 2.798000  19.94000 1.669000  -1.826000      3.258000  
1 1 1 20 21 21 o 13.75000 2.295000  9.677000 4.211000  17.82000 1.828000  -8.148000      4.590000  
1 1 1 20 21 22 o 8.683000 2.365000  8.067000 3.757000  9.300000 2.872000  -1.233000      4.729000  
1 1 1 20 21 23 o 13.59000 2.217000  9.266000 4.101000  17.91000 1.687000  -8.642000      4.434000  
1 1 1 20 21 24 o 8.512000 2.428000  7.644000 3.637000  9.379000 3.217000  -1.735000      4.856000  
1 1 1 20 21 25 o 19.13000 2.464000  16.12000 4.529000  22.15000 1.943000  -6.029000      4.928000  
1 1 1 20 21 26 o 8.562000 3.217000  ?        ?         8.562000 3.217000  ?              ?         
1 1 1 20 21 27 o 26.74000 1.783000  ?        ?         26.74000 1.783000  ?              ?         
1 1 1 20 21 28 o 13.46000 3.222000  ?        ?         13.46000 3.222000  ?              ?         
1 1 1 20 21 29 o 12.25000 3.150000  ?        ?         12.25000 3.150000  ?              ?         
1 1 1 20 21 30 o 19.98000 1.995000  ?        ?         19.98000 1.995000  ?              ?         
1 1 1 20 21 31 o 28.32000 1.655000  ?        ?         28.32000 1.655000  ?              ?         
1 1 1 20 21 32 o 23.27000 1.796000  ?        ?         23.27000 1.796000  ?              ?         
1 1 1 20 22 0  o 22.15000 1.202000  22.15000 1.202000  22.15000 1.202000  0.000000       0.000000  
1 1 1 20 22 1  o 10.70000 1.626000  9.026000 2.539000  12.38000 2.033000  -3.349000      3.253000  
1 1 1 20 22 2  o 9.895000 1.807000  9.474000 2.500000  10.32000 2.609000  -0.8434000     3.613000  
1 1 1 20 22 3  o 19.14000 0.9460000 19.86000 1.095000  18.42000 1.543000  1.432000       1.892000  
1 1 1 20 22 4  o 8.624000 1.801000  7.262000 2.468000  9.985000 2.623000  -2.723000      3.601000  
1 1 1 20 22 5  o 20.14000 0.9032000 19.74000 1.170000  20.54000 1.377000  -0.8040000     1.806000  
1 1 1 20 22 6  f 17.63000 1.039000  18.24000 1.267000  17.02000 1.647000  1.223000       2.078000  
1 1 1 20 22 7  o 11.80000 1.578000  10.47000 2.243000  13.12000 2.219000  -2.652000      3.156000  
1 1 1 20 22 8  o 28.07000 0.7539000 28.81000 1.001000  27.33000 1.128000  1.483000       1.508000  
1 1 1 20 22 9  f 8.144000 1.778000  9.184000 2.325000  7.105000 2.689000  2.080000       3.555000  
1 1 1 20 22 10 o 6.307000 1.768000  5.495000 2.294000  7.120000 2.691000  -1.624000      3.536000  
1 1 1 20 22 11 o 33.14000 0.7678000 33.63000 0.8452000 32.64000 1.282000  0.9918000      1.536000  
1 1 1 20 22 12 o 34.85000 0.7418000 34.96000 0.8369000 34.74000 1.225000  0.2179000      1.484000  
1 1 1 20 22 13 f 16.95000 1.180000  16.00000 1.384000  17.90000 1.912000  -1.906000      2.361000  
1 1 1 20 22 14 o 7.477000 1.916000  5.916000 2.351000  9.038000 3.027000  -3.123000      3.832000  
1 1 1 20 22 15 o 4.597000 1.556000  3.828000 1.870000  5.366000 2.487000  -1.537000      3.111000  
1 1 1 20 22 16 o 21.39000 1.057000  21.90000 1.224000  20.88000 1.725000  1.021000       2.115000  
1 1 1 20 22 17 o 11.17000 2.033000  8.446000 3.178000  13.89000 2.537000  -5.440000      4.067000  
1 1 1 20 22 18 o 6.778000 2.284000  8.683000 3.927000  4.873000 2.334000  3.810000       4.568000  
1 1 1 20 22 19 o 7.862000 2.411000  9.312000 4.071000  6.412000 2.584000  2.901000       4.822000  
1 1 1 20 22 20 o 7.994000 2.440000  9.193000 4.035000  6.796000 2.743000  2.397000       4.880000  
1 1 1 20 22 21 o 16.14000 2.581000  15.81000 4.516000  16.47000 2.498000  -0.6631000     5.161000  
1 1 1 20 22 22 o 13.81000 2.673000  12.63000 4.600000  14.99000 2.724000  -2.355000      5.346000  
1 1 1 20 22 23 o 8.598000 2.448000  7.566000 3.587000  9.631000 3.333000  -2.065000      4.897000  
1 1 1 20 22 24 o 12.44000 3.150000  ?        ?         12.44000 3.150000  ?              ?         
1 1 1 20 22 25 o 8.801000 3.310000  ?        ?         8.801000 3.310000  ?              ?         
1 1 1 20 22 26 o 19.31000 2.284000  ?        ?         19.31000 2.284000  ?              ?         
1 1 1 20 22 27 o 16.81000 2.546000  ?        ?         16.81000 2.546000  ?              ?         
1 1 1 20 22 28 o 8.992000 3.321000  ?        ?         8.992000 3.321000  ?              ?         
1 1 1 20 22 29 o 6.120000 2.786000  ?        ?         6.120000 2.786000  ?              ?         
1 1 1 20 23 0  o 22.83000 1.267000  22.83000 1.267000  22.83000 1.267000  0.000000       0.000000  
1 1 1 20 23 1  o 25.32000 0.7389000 24.24000 0.9432000 26.39000 1.138000  -2.144000      1.478000  
1 1 1 20 23 2  o 16.39000 1.056000  14.94000 1.429000  17.83000 1.556000  -2.895000      2.112000  
1 1 1 20 23 3  o 19.36000 0.9245000 19.86000 1.096000  18.86000 1.489000  1.001000       1.849000  
1 1 1 20 23 4  o 9.489000 1.703000  10.05000 2.099000  8.923000 2.681000  1.131000       3.405000  
1 1 1 20 23 5  o 16.41000 1.067000  16.38000 1.382000  16.44000 1.626000  -0.6209000E-01 2.134000  
1 1 1 20 23 6  o 13.52000 1.316000  13.31000 1.724000  13.73000 1.988000  -0.4209000     2.631000  
1 1 1 20 23 7  o 13.25000 1.341000  12.53000 1.830000  13.98000 1.961000  -1.454000      2.682000  
1 1 1 20 23 8  o 21.58000 0.8434000 20.92000 1.131000  22.24000 1.251000  -1.326000      1.687000  
1 1 1 20 23 9  o 7.877000 1.819000  6.498000 2.454000  9.256000 2.686000  -2.759000      3.639000  
1 1 1 20 23 10 o 13.12000 1.403000  12.49000 1.894000  13.74000 2.070000  -1.252000      2.806000  
1 1 1 20 23 11 o 6.541000 1.796000  6.468000 2.425000  6.615000 2.649000  -0.1465000     3.592000  
1 1 1 20 23 12 o 12.92000 1.681000  15.29000 1.458000  10.55000 3.029000  4.739000       3.361000  
1 1 1 20 23 13 o 28.25000 0.8432000 28.46000 0.9192000 28.04000 1.414000  0.4146000      1.686000  
1 1 1 20 23 14 o 6.575000 1.911000  5.932000 2.437000  7.218000 2.944000  -1.286000      3.822000  
1 1 1 20 23 15 o 24.75000 1.040000  24.52000 1.454000  24.98000 1.486000  -0.4668000     2.079000  
1 1 1 20 23 16 o 15.28000 1.568000  14.78000 2.266000  15.77000 2.168000  -0.9852000     3.136000  
1 1 1 20 23 17 o 7.623000 2.923000  ?        ?         7.623000 2.923000  ?              ?         
1 1 1 20 23 18 o 28.95000 1.735000  ?        ?         28.95000 1.735000  ?              ?         
1 1 1 20 23 19 o 13.89000 2.525000  13.03000 4.184000  14.76000 2.829000  -1.732000      5.051000  
1 1 1 20 23 20 o 10.99000 3.333000  ?        ?         10.99000 3.333000  ?              ?         
1 1 1 20 23 21 o 8.829000 3.368000  ?        ?         8.829000 3.368000  ?              ?         
1 1 1 20 23 22 o 19.50000 2.355000  ?        ?         19.50000 2.355000  ?              ?         
1 1 1 20 23 23 o 14.62000 3.011000  ?        ?         14.62000 3.011000  ?              ?         
1 1 1 20 23 24 o 6.162000 2.835000  ?        ?         6.162000 2.835000  ?              ?         
1 1 1 20 23 25 o 11.70000 3.337000  ?        ?         11.70000 3.337000  ?              ?         
1 1 1 20 23 26 o 23.86000 1.947000  ?        ?         23.86000 1.947000  ?              ?         
1 1 1 20 23 27 o 19.33000 2.230000  ?        ?         19.33000 2.230000  ?              ?         
1 1 1 20 24 0  o 2.480000 1.786000  2.480000 1.786000  2.480000 1.786000  0.000000       0.000000  
1 1 1 20 24 1  o 6.955000 1.751000  7.568000 2.503000  6.342000 2.448000  1.226000       3.501000  
1 1 1 20 24 2  f 20.85000 0.9167000 21.59000 1.134000  20.11000 1.441000  1.472000       1.833000  
1 1 1 20 24 3  o 6.910000 1.817000  7.030000 2.505000  6.790000 2.633000  0.2403000      3.634000  
1 1 1 20 24 4  o 9.267000 1.742000  8.694000 2.320000  9.840000 2.600000  -1.146000      3.484000  
1 1 1 20 24 5  o 10.70000 1.561000  10.86000 1.929000  10.54000 2.454000  0.3218000      3.121000  
1 1 1 20 24 6  o 15.86000 1.091000  16.40000 1.305000  15.32000 1.748000  1.078000       2.182000  
1 1 1 20 24 7  o 31.59000 0.6865000 31.84000 0.8962000 31.34000 1.040000  0.4994000      1.373000  
1 1 1 20 24 8  o 11.98000 1.496000  11.08000 2.143000  12.87000 2.090000  -1.792000      2.993000  
1 1 1 20 24 9  f 12.88000 1.371000  12.35000 1.859000  13.41000 2.016000  -1.066000      2.742000  
1 1 1 20 24 10 o 8.421000 1.818000  8.821000 2.449000  8.022000 2.687000  0.7995000      3.636000  
1 1 1 20 24 11 o 6.839000 1.811000  6.310000 2.423000  7.368000 2.693000  -1.058000      3.623000  
1 1 1 20 24 12 o 10.72000 1.654000  12.80000 1.940000  8.647000 2.679000  4.151000       3.308000  
1 1 1 20 24 13 o 19.24000 1.146000  18.96000 1.312000  19.51000 1.880000  -0.5509000     2.292000  
1 1 1 20 24 14 o 7.641000 2.113000  7.452000 2.982000  7.830000 2.994000  -0.3784000     4.226000  
1 1 1 20 24 15 o 21.10000 1.641000  23.26000 2.733000  18.94000 1.819000  4.320000       3.283000  
1 1 1 20 24 16 o 21.75000 1.716000  21.30000 3.059000  22.20000 1.554000  -0.8981000     3.431000  
1 1 1 20 24 17 f 32.68000 1.667000  ?        ?         32.68000 1.667000  ?              ?         
1 1 1 20 24 18 o 10.59000 3.465000  ?        ?         10.59000 3.465000  ?              ?         
1 1 1 20 24 19 o 20.39000 2.334000  ?        ?         20.39000 2.334000  ?              ?         
1 1 1 20 24 20 o 23.71000 2.046000  ?        ?         23.71000 2.046000  ?              ?         
1 1 1 20 24 21 o 14.54000 3.202000  ?        ?         14.54000 3.202000  ?              ?         
1 1 1 20 24 22 o 16.13000 2.818000  ?        ?         16.13000 2.818000  ?              ?         
1 1 1 20 24 23 o 8.409000 3.309000  ?        ?         8.409000 3.309000  ?              ?         
1 1 1 20 24 24 o 8.423000 3.295000  ?        ?         8.423000 3.295000  ?              ?         
1 1 1 20 24 25 o 12.98000 3.086000  ?        ?         12.98000 3.086000  ?              ?         
1 1 1 20 25 0  o 16.05000 1.483000  16.05000 1.483000  16.05000 1.483000  0.000000       0.000000  
1 1 1 20 25 1  o 26.27000 0.6977000 26.14000 0.9834000 26.40000 0.9901000 -0.2604000     1.395000  
1 1 1 20 25 2  o 8.200000 1.739000  7.252000 2.508000  9.148000 2.409000  -1.896000      3.478000  
1 1 1 20 25 3  o 12.86000 1.261000  13.45000 1.666000  12.28000 1.893000  1.169000       2.522000  
1 1 1 20 25 4  o 16.06000 1.011000  14.23000 1.578000  17.88000 1.263000  -3.652000      2.021000  
1 1 1 20 25 5  o 6.617000 1.742000  5.308000 2.256000  7.926000 2.654000  -2.618000      3.483000  
1 1 1 20 25 6  o 6.815000 1.744000  7.547000 2.430000  6.083000 2.502000  1.464000       3.488000  
1 1 1 20 25 7  o 6.181000 1.721000  5.708000 2.290000  6.653000 2.571000  -0.9454000     3.443000  
1 1 1 20 25 8  o 8.271000 1.775000  8.313000 2.474000  8.229000 2.546000  0.8418000E-01  3.550000  
1 1 1 20 25 9  o 6.718000 1.667000  8.464000 2.467000  4.973000 2.243000  3.491000       3.334000  
1 1 1 20 25 10 o 12.92000 1.386000  14.19000 1.666000  11.64000 2.215000  2.549000       2.772000  
1 1 1 20 25 11 f 13.91000 1.315000  13.00000 1.958000  14.83000 1.755000  -1.829000      2.629000  
1 1 1 20 25 12 o 6.069000 1.833000  5.657000 2.620000  6.481000 2.565000  -0.8242000     3.666000  
1 1 1 20 25 13 o 15.63000 1.695000  14.71000 2.593000  16.56000 2.185000  -1.844000      3.391000  
1 1 1 20 25 14 o 21.57000 1.867000  19.93000 3.377000  23.21000 1.591000  -3.284000      3.733000  
1 1 1 20 25 15 o 25.09000 1.668000  24.00000 2.730000  26.18000 1.918000  -2.183000      3.336000  
1 1 1 20 25 16 o 19.56000 1.973000  19.67000 3.124000  19.45000 2.409000  0.2199000      3.946000  
1 1 1 20 25 17 o 8.506000 3.414000  ?        ?         8.506000 3.414000  ?              ?         
1 1 1 20 25 18 o 23.52000 2.154000  ?        ?         23.52000 2.154000  ?              ?         
1 1 1 20 25 19 o 21.17000 2.281000  ?        ?         21.17000 2.281000  ?              ?         
1 1 1 20 25 20 o 24.30000 2.052000  ?        ?         24.30000 2.052000  ?              ?         
1 1 1 20 25 21 o 20.51000 2.336000  ?        ?         20.51000 2.336000  ?              ?         
1 1 1 20 25 22 o 17.08000 2.638000  ?        ?         17.08000 2.638000  ?              ?         
1 1 1 20 26 0  o 5.173000 2.852000  5.173000 2.852000  5.173000 2.852000  0.000000       0.000000  
1 1 1 20 26 1  o 9.455000 1.627000  9.561000 2.300000  9.350000 2.301000  0.2110000      3.253000  
1 1 1 20 26 2  o 14.03000 1.160000  12.95000 1.749000  15.12000 1.525000  -2.176000      2.321000  
1 1 1 20 26 3  o 24.43000 0.7096000 25.04000 0.9850000 23.81000 1.022000  1.228000       1.419000  
1 1 1 20 26 4  o 13.91000 1.138000  14.42000 1.541000  13.39000 1.675000  1.036000       2.276000  
1 1 1 20 26 5  o 10.44000 1.513000  10.71000 2.088000  10.17000 2.192000  0.5390000      3.027000  
1 1 1 20 26 6  o 17.57000 0.9307000 16.54000 1.398000  18.61000 1.229000  -2.070000      1.861000  
1 1 1 20 26 7  o 21.91000 0.7791000 22.71000 1.082000  21.10000 1.121000  1.609000       1.558000  
1 1 1 20 26 8  o 25.59000 0.7392000 24.59000 1.022000  26.60000 1.068000  -2.017000      1.478000  
1 1 1 20 26 9  o 11.19000 1.678000  11.97000 2.341000  10.40000 2.405000  1.579000       3.356000  
1 1 1 20 26 10 o 6.316000 1.820000  4.470000 2.112000  8.162000 2.965000  -3.692000      3.640000  
1 1 1 20 26 11 o 20.59000 1.285000  21.04000 1.870000  20.14000 1.764000  0.9024000      2.570000  
1 1 1 20 26 12 o 20.47000 2.116000  18.47000 3.918000  22.48000 1.599000  -4.016000      4.231000  
1 1 1 20 26 13 o 16.66000 2.205000  ?        ?         16.66000 2.205000  ?              ?         
1 1 1 20 26 14 o 12.34000 3.625000  ?        ?         12.34000 3.625000  ?              ?         
1 1 1 20 26 15 o 11.62000 2.681000  12.71000 3.983000  10.53000 3.590000  2.178000       5.362000  
1 1 1 20 26 16 o 16.94000 2.331000  14.65000 3.937000  19.22000 2.499000  -4.574000      4.663000  
1 1 1 20 26 17 o 22.36000 2.166000  ?        ?         22.36000 2.166000  ?              ?         
1 1 1 20 26 18 o 18.51000 2.575000  ?        ?         18.51000 2.575000  ?              ?         
1 1 1 20 26 19 f 31.26000 1.723000  ?        ?         31.26000 1.723000  ?              ?         
1 1 1 20 27 0  o 3.971000 2.508000  3.971000 2.508000  3.971000 2.508000  0.000000       0.000000  
1 1 1 20 27 1  o 10.45000 1.491000  9.342000 2.269000  11.57000 1.936000  -2.223000      2.983000  
1 1 1 20 27 2  o 13.18000 1.211000  12.48000 1.799000  13.88000 1.622000  -1.406000      2.422000  
1 1 1 20 27 3  o 23.99000 0.7300000 24.21000 1.029000  23.78000 1.036000  0.4296000      1.460000  
1 1 1 20 27 4  o 16.71000 0.9757000 16.74000 1.365000  16.69000 1.395000  0.5303000E-01  1.951000  
1 1 1 20 27 5  o 26.84000 0.6826000 27.04000 0.9579000 26.64000 0.9726000 0.4048000      1.365000  
1 1 1 20 27 6  o 20.42000 0.9314000 21.17000 1.140000  19.66000 1.474000  1.510000       1.863000  
1 1 1 20 27 7  o 14.67000 1.313000  14.47000 1.762000  14.87000 1.947000  -0.3991000     2.626000  
1 1 1 20 27 8  o 13.86000 1.384000  14.53000 1.764000  13.20000 2.133000  1.337000       2.768000  
1 1 1 20 27 9  o 13.81000 1.652000  14.27000 2.527000  13.35000 2.128000  0.9182000      3.304000  
1 1 1 20 27 10 o 17.28000 2.114000  16.28000 3.907000  18.28000 1.616000  -1.995000      4.228000  
1 1 1 20 27 11 o 27.98000 1.461000  ?        ?         27.98000 1.461000  ?              ?         
1 1 1 20 27 12 o 18.31000 2.702000  ?        ?         18.31000 2.702000  ?              ?         
1 1 1 20 27 13 o 6.890000 3.096000  ?        ?         6.890000 3.096000  ?              ?         
1 1 1 20 27 14 o 13.86000 3.275000  ?        ?         13.86000 3.275000  ?              ?         
1 1 1 20 27 15 o 21.55000 2.245000  ?        ?         21.55000 2.245000  ?              ?         
1 1 1 20 27 16 o 8.027000 3.306000  ?        ?         8.027000 3.306000  ?              ?         
1 1 1 20 27 17 o 28.39000 1.896000  ?        ?         28.39000 1.896000  ?              ?         
1 1 1 20 28 0  o 15.68000 1.449000  15.68000 1.449000  15.68000 1.449000  0.000000       0.000000  
1 1 1 20 28 1  o 10.08000 1.558000  10.17000 2.197000  9.994000 2.208000  0.1790000      3.115000  
1 1 1 20 28 2  o 12.04000 1.365000  13.08000 1.725000  10.99000 2.115000  2.085000       2.730000  
1 1 1 20 28 3  f 24.72000 0.8119000 25.32000 0.9944000 24.12000 1.284000  1.192000       1.624000  
1 1 1 20 28 4  o 6.667000 1.815000  5.853000 2.355000  7.482000 2.763000  -1.630000      3.630000  
1 1 1 20 28 5  o 12.46000 1.547000  13.41000 1.851000  11.52000 2.479000  1.893000       3.094000  
1 1 1 20 28 6  o 8.888000 1.874000  9.065000 2.491000  8.712000 2.800000  0.3535000      3.748000  
1 1 1 20 28 7  o 15.62000 1.291000  16.72000 1.534000  14.51000 2.077000  2.211000       2.582000  
1 1 1 20 28 8  o 28.75000 0.8791000 28.95000 1.332000  28.55000 1.148000  0.4003000      1.758000  
1 1 1 20 28 9  o 17.56000 1.849000  15.74000 3.371000  19.38000 1.522000  -3.643000      3.699000  
1 1 1 20 28 10 o 11.81000 2.105000  9.276000 3.681000  14.35000 2.042000  -5.075000      4.210000  
1 1 1 20 28 11 o 7.777000 2.307000  8.803000 3.614000  6.751000 2.869000  2.053000       4.615000  
1 1 1 20 28 12 o 22.59000 1.664000  ?        ?         22.59000 1.664000  ?              ?         
1 1 1 20 28 13 o 8.905000 3.133000  ?        ?         8.905000 3.133000  ?              ?         
1 1 1 20 28 14 o 10.63000 3.089000  ?        ?         10.63000 3.089000  ?              ?         
1 1 1 20 29 0  o 13.52000 2.166000  13.52000 2.166000  13.52000 2.166000  0.000000       0.000000  
1 1 1 20 29 1  o 16.91000 1.157000  17.49000 1.572000  16.32000 1.697000  1.176000       2.314000  
1 1 1 20 29 2  o 15.73000 1.258000  13.90000 1.950000  17.57000 1.591000  -3.666000      2.517000  
1 1 1 20 29 3  o 10.13000 1.847000  10.49000 2.509000  9.758000 2.710000  0.7370000      3.693000  
1 1 1 20 29 4  f 21.71000 1.078000  21.45000 1.641000  21.98000 1.397000  -0.5362000     2.155000  
1 1 1 20 29 5  o 9.384000 1.889000  6.888000 2.845000  11.88000 2.485000  -4.992000      3.777000  
1 1 1 20 29 6  o 8.405000 2.062000  8.508000 3.016000  8.303000 2.813000  0.2058000      4.125000  
1 1 1 20 29 7  o 9.942000 2.271000  9.438000 3.671000  10.45000 2.674000  -1.009000      4.541000  
1 1 1 20 29 8  o 10.62000 1.974000  7.720000 3.369000  13.52000 2.058000  -5.801000      3.948000  
1 1 1 20 29 9  o 7.671000 2.987000  ?        ?         7.671000 2.987000  ?              ?         
1 1 1 20 29 10 o 12.44000 2.829000  ?        ?         12.44000 2.829000  ?              ?         
1 1 1 20 29 11 o 14.10000 3.808000  ?        ?         14.10000 3.808000  ?              ?         
1 1 1 20 30 0  o 4.661000 2.865000  4.661000 2.865000  4.661000 2.865000  0.000000       0.000000  
1 1 1 20 30 1  o 7.739000 1.905000  7.309000 2.698000  8.169000 2.691000  -0.8599000     3.811000  
1 1 1 20 30 2  f 9.937000 1.999000  10.51000 3.013000  9.360000 2.627000  1.154000       3.997000  
1 1 1 20 30 3  o 9.861000 2.005000  9.551000 3.070000  10.17000 2.580000  -0.6216000     4.010000  
1 1 1 20 30 4  o 6.498000 1.909000  6.237000 2.746000  6.759000 2.654000  -0.5219000     3.819000  
1 1 1 20 30 5  o 7.110000 2.666000  ?        ?         7.110000 2.666000  ?              ?         
1 1 1 20 30 6  o 7.463000 2.688000  ?        ?         7.463000 2.688000  ?              ?         
1 1 1 20 30 7  o 8.516000 2.690000  ?        ?         8.516000 2.690000  ?              ?         
1 1 1 20 31 0  o 4.561000 2.989000  4.561000 2.989000  4.561000 2.989000  0.000000       0.000000  
1 1 1 20 31 1  o 8.664000 2.400000  9.231000 3.676000  8.096000 3.085000  1.135000       4.800000  
1 1 1 20 31 2  o 11.48000 2.447000  11.39000 3.819000  11.58000 3.061000  -0.1889000     4.894000  
1 1 1 20 31 3  o 6.621000 2.849000  ?        ?         6.621000 2.849000  ?              ?         
1 1 1 20 31 4  o 8.177000 3.051000  ?        ?         8.177000 3.051000  ?              ?         
1 1 1 20 31 5  o 14.28000 3.308000  ?        ?         14.28000 3.308000  ?              ?         
1 1 1 21 0  1  o 44.07000 1.226000  44.07000 1.226000  44.07000 1.226000  0.000000       0.000000  
1 1 1 21 0  2  o 29.96000 1.429000  29.96000 1.429000  29.96000 1.429000  0.000000       0.000000  
1 1 1 21 0  4  o 63.39000 1.320000  63.39000 1.320000  63.39000 1.320000  0.000000       0.000000  
1 1 1 21 0  6  f 99.46000 1.246000  99.46000 1.246000  99.46000 1.246000  0.000000       0.000000  
1 1 1 21 0  7  o 5.509000 3.358000  5.509000 3.358000  5.509000 3.358000  0.000000       0.000000  
1 1 1 21 0  8  o 10.76000 2.803000  10.76000 2.803000  10.76000 2.803000  0.000000       0.000000  
1 1 1 21 0  9  o 92.52000 1.175000  92.52000 1.175000  92.52000 1.175000  0.000000       0.000000  
1 1 1 21 0  10 o 51.29000 1.251000  51.29000 1.251000  51.29000 1.251000  0.000000       0.000000  
1 1 1 21 0  11 o 88.41000 1.585000  88.41000 1.585000  88.41000 1.585000  0.000000       0.000000  
1 1 1 21 0  13 o 5.121000 3.077000  5.121000 3.077000  5.121000 3.077000  0.000000       0.000000  
1 1 1 21 0  14 o 54.48000 1.174000  54.48000 1.174000  54.48000 1.174000  0.000000       0.000000  
1 1 1 21 0  15 o 47.73000 1.138000  47.73000 1.138000  47.73000 1.138000  0.000000       0.000000  
1 1 1 21 0  16 o 17.47000 1.418000  17.47000 1.418000  17.47000 1.418000  0.000000       0.000000  
1 1 1 21 0  17 o 25.14000 1.025000  25.14000 1.025000  25.14000 1.025000  0.000000       0.000000  
1 1 1 21 0  18 o 16.27000 1.481000  16.27000 1.481000  16.27000 1.481000  0.000000       0.000000  
1 1 1 21 0  19 o 13.25000 1.872000  13.25000 1.872000  13.25000 1.872000  0.000000       0.000000  
1 1 1 21 0  20 o 55.99000 0.8742000 55.99000 0.8742000 55.99000 0.8742000 0.000000       0.000000  
1 1 1 21 0  21 o 32.92000 0.9019000 32.92000 0.9019000 32.92000 0.9019000 0.000000       0.000000  
1 1 1 21 0  22 o 7.674000 3.031000  7.674000 3.031000  7.674000 3.031000  0.000000       0.000000  
1 1 1 21 0  23 o 6.329000 3.170000  6.329000 3.170000  6.329000 3.170000  0.000000       0.000000  
1 1 1 21 0  24 f 19.15000 1.315000  19.15000 1.315000  19.15000 1.315000  0.000000       0.000000  
1 1 1 21 0  25 o 23.39000 1.093000  23.39000 1.093000  23.39000 1.093000  0.000000       0.000000  
1 1 1 21 0  26 o 14.60000 1.783000  14.60000 1.783000  14.60000 1.783000  0.000000       0.000000  
1 1 1 21 0  27 o 8.502000 2.921000  8.502000 2.921000  8.502000 2.921000  0.000000       0.000000  
1 1 1 21 0  28 o 21.93000 1.121000  21.93000 1.121000  21.93000 1.121000  0.000000       0.000000  
1 1 1 21 0  29 o 5.109000 2.969000  5.109000 2.969000  5.109000 2.969000  0.000000       0.000000  
1 1 1 21 0  30 o 27.71000 0.9346000 27.71000 0.9346000 27.71000 0.9346000 0.000000       0.000000  
1 1 1 21 0  31 o 46.14000 0.8306000 46.14000 0.8306000 46.14000 0.8306000 0.000000       0.000000  
1 1 1 21 0  32 o 19.14000 1.187000  19.14000 1.187000  19.14000 1.187000  0.000000       0.000000  
1 1 1 21 0  33 o 3.306000 2.213000  3.306000 2.213000  3.306000 2.213000  0.000000       0.000000  
1 1 1 21 0  34 o 27.58000 0.9115000 27.58000 0.9115000 27.58000 0.9115000 0.000000       0.000000  
1 1 1 21 0  35 o 3.711000 2.534000  3.711000 2.534000  3.711000 2.534000  0.000000       0.000000  
1 1 1 21 0  37 o 4.007000 2.736000  4.007000 2.736000  4.007000 2.736000  0.000000       0.000000  
1 1 1 21 0  38 o 12.27000 4.190000  12.27000 4.190000  12.27000 4.190000  0.000000       0.000000  
1 1 1 21 1  0  o 26.47000 1.509000  26.47000 1.509000  26.47000 1.509000  0.000000       0.000000  
1 1 1 21 1  1  o 21.64000 1.254000  21.09000 1.778000  22.19000 1.769000  -1.098000      2.508000  
1 1 1 21 1  2  o 23.01000 1.195000  23.98000 1.612000  22.05000 1.765000  1.927000       2.391000  
1 1 1 21 1  4  o 48.96000 0.8733000 49.26000 1.240000  48.65000 1.230000  0.6111000      1.747000  
1 1 1 21 1  5  o 23.62000 1.019000  20.06000 1.645000  27.17000 1.201000  -7.116000      2.037000  
1 1 1 21 1  6  o 60.81000 0.6851000 61.17000 0.8971000 60.46000 1.036000  0.7159000      1.370000  
1 1 1 21 1  7  o 50.22000 0.6001000 50.43000 0.8422000 50.02000 0.8549000 0.4060000      1.200000  
1 1 1 21 1  8  f 45.77000 0.5873000 45.72000 0.8296000 45.81000 0.8316000 -0.9060000E-01 1.175000  
1 1 1 21 1  9  o 49.73000 0.5974000 49.97000 0.8390000 49.50000 0.8506000 0.4662000      1.195000  
1 1 1 21 1  10 o 28.14000 0.8837000 25.33000 1.303000  30.96000 1.194000  -5.626000      1.767000  
1 1 1 21 1  11 f 31.77000 0.8284000 32.37000 1.156000  31.18000 1.187000  1.194000       1.657000  
1 1 1 21 1  12 o 10.70000 1.921000  10.58000 2.696000  10.82000 2.737000  -0.2470000     3.842000  
1 1 1 21 1  13 o 59.28000 0.8584000 59.31000 1.215000  59.26000 1.213000  0.4786000E-01  1.717000  
1 1 1 21 1  14 o 32.53000 0.8350000 33.04000 1.177000  32.01000 1.184000  1.034000       1.670000  
1 1 1 21 1  15 o 51.80000 0.7548000 51.01000 1.151000  52.60000 0.9761000 -1.584000      1.510000  
1 1 1 21 1  16 o 20.66000 0.9163000 21.30000 1.335000  20.02000 1.255000  1.285000       1.833000  
1 1 1 21 1  17 o 45.06000 0.5983000 44.73000 0.8489000 45.39000 0.8434000 -0.6633000     1.197000  
1 1 1 21 1  18 o 69.52000 0.6846000 69.76000 0.9704000 69.29000 0.9660000 0.4713000      1.369000  
1 1 1 21 1  19 o 8.962000 1.884000  7.653000 2.933000  10.27000 2.364000  -2.619000      3.768000  
1 1 1 21 1  20 o 34.61000 0.6238000 34.21000 0.8826000 35.00000 0.8819000 -0.7887000     1.248000  
1 1 1 21 1  21 o 33.68000 0.6655000 33.27000 0.8885000 34.08000 0.9910000 -0.8037000     1.331000  
1 1 1 21 1  22 o 4.791000 1.542000  4.814000 2.179000  4.769000 2.184000  0.4554000E-01  3.085000  
1 1 1 21 1  23 o 51.68000 0.6076000 51.58000 0.8610000 51.77000 0.8575000 -0.1964000     1.215000  
1 1 1 21 1  24 o 13.14000 1.385000  13.51000 1.988000  12.78000 1.928000  0.7271000      2.770000  
1 1 1 21 1  25 o 44.99000 0.6400000 44.52000 0.9619000 45.45000 0.8445000 -0.9283000     1.280000  
1 1 1 21 1  26 f 10.64000 1.599000  10.26000 2.354000  11.01000 2.165000  -0.7470000     3.198000  
1 1 1 21 1  27 o 22.42000 0.7819000 22.93000 1.106000  21.91000 1.106000  1.015000       1.564000  
1 1 1 21 1  28 o 8.357000 1.762000  8.672000 2.514000  8.041000 2.470000  0.6317000      3.524000  
1 1 1 21 1  29 o 6.636000 1.771000  5.886000 2.395000  7.385000 2.609000  -1.499000      3.541000  
1 1 1 21 1  30 o 43.00000 0.6414000 43.70000 0.8206000 42.30000 0.9860000 1.394000       1.283000  
1 1 1 21 1  31 o 11.55000 1.347000  11.78000 1.856000  11.32000 1.951000  0.4583000      2.693000  
1 1 1 21 1  32 o 39.99000 0.5884000 39.76000 0.8336000 40.23000 0.8307000 -0.4729000     1.177000  
1 1 1 21 1  33 o 14.47000 1.082000  14.96000 1.488000  13.97000 1.571000  0.9854000      2.164000  
1 1 1 21 1  34 o 11.99000 1.787000  12.35000 2.470000  11.62000 2.582000  0.7269000      3.573000  
1 1 1 21 1  35 o 8.059000 1.794000  6.449000 2.807000  9.668000 2.234000  -3.220000      3.587000  
1 1 1 21 1  36 o 6.271000 1.936000  7.064000 2.947000  5.478000 2.511000  1.586000       3.872000  
1 1 1 21 1  37 f 5.474000 1.838000  5.561000 2.586000  5.387000 2.611000  0.1739000      3.675000  
1 1 1 21 1  38 o 12.53000 2.492000  9.522000 3.870000  15.53000 3.141000  -6.005000      4.984000  
1 1 1 21 2  0  o 44.33000 1.225000  44.33000 1.225000  44.33000 1.225000  0.000000       0.000000  
1 1 1 21 2  2  o 15.52000 1.721000  16.68000 2.258000  14.36000 2.598000  2.320000       3.442000  
1 1 1 21 2  3  o 18.35000 1.444000  17.61000 2.129000  19.10000 1.953000  -1.494000      2.889000  
1 1 1 21 2  4  o 8.782000 1.915000  10.01000 2.333000  7.558000 3.037000  2.448000       3.830000  
1 1 1 21 2  5  o 8.032000 1.837000  8.997000 2.444000  7.067000 2.742000  1.930000       3.673000  
1 1 1 21 2  6  o 15.52000 1.177000  16.63000 1.382000  14.41000 1.906000  2.222000       2.355000  
1 1 1 21 2  7  f 38.49000 0.6387000 38.86000 0.8278000 38.12000 0.9729000 0.7357000      1.277000  
1 1 1 21 2  8  o 35.55000 0.6088000 36.02000 0.8450000 35.09000 0.8765000 0.9290000      1.218000  
1 1 1 21 2  9  o 20.81000 0.9604000 20.91000 1.170000  20.70000 1.524000  0.2101000      1.921000  
1 1 1 21 2  10 o 52.07000 0.7505000 52.43000 0.9708000 51.70000 1.145000  0.7265000      1.501000  
1 1 1 21 2  11 o 79.97000 0.9520000 79.49000 1.203000  80.45000 1.475000  -0.9658000     1.904000  
1 1 1 21 2  12 o 16.15000 2.410000  16.15000 2.410000  ?        ?         ?              ?         
1 1 1 21 2  13 o 42.75000 0.7802000 43.16000 1.112000  42.35000 1.095000  0.8194000      1.560000  
1 1 1 21 2  14 o 44.26000 0.7405000 44.47000 1.128000  44.05000 0.9600000 0.4215000      1.481000  
1 1 1 21 2  15 o 69.54000 0.8246000 69.73000 1.340000  69.35000 0.9618000 0.3751000      1.649000  
1 1 1 21 2  16 o 34.91000 0.8863000 ?        ?         34.91000 0.8863000 ?              ?         
1 1 1 21 2  17 o 40.54000 0.6472000 40.60000 0.9841000 40.48000 0.8408000 0.1155000      1.294000  
1 1 1 21 2  18 f 41.38000 0.6037000 41.46000 0.8599000 41.31000 0.8476000 0.1460000      1.207000  
1 1 1 21 2  19 o 19.16000 0.9571000 18.97000 1.290000  19.35000 1.414000  -0.3868000     1.914000  
1 1 1 21 2  20 o 17.67000 0.9696000 18.90000 1.293000  16.45000 1.445000  2.448000       1.939000  
1 1 1 21 2  21 o 14.71000 1.144000  14.79000 1.580000  14.63000 1.656000  0.1559000      2.289000  
1 1 1 21 2  22 o 12.67000 1.401000  12.78000 2.014000  12.56000 1.949000  0.2182000      2.803000  
1 1 1 21 2  23 o 42.49000 0.6001000 42.62000 0.8559000 42.36000 0.8413000 0.2635000      1.200000  
1 1 1 21 2  24 o 21.68000 0.8290000 22.19000 1.172000  21.16000 1.173000  1.025000       1.658000  
1 1 1 21 2  25 o 16.51000 1.031000  16.68000 1.464000  16.33000 1.452000  0.3524000      2.062000  
1 1 1 21 2  26 o 17.39000 0.9874000 17.72000 1.389000  17.05000 1.404000  0.6710000      1.975000  
1 1 1 21 2  27 o 11.66000 1.453000  11.02000 2.219000  12.29000 1.877000  -1.272000      2.907000  
1 1 1 21 2  28 o 20.51000 0.9381000 20.60000 1.331000  20.43000 1.323000  0.1644000      1.876000  
1 1 1 21 2  29 o 15.84000 1.077000  16.94000 1.247000  14.74000 1.757000  2.203000       2.154000  
1 1 1 21 2  30 f 7.912000 1.738000  7.907000 2.256000  7.917000 2.644000  -0.1063000E-01 3.475000  
1 1 1 21 2  31 o 9.733000 1.590000  10.57000 2.043000  8.895000 2.436000  1.677000       3.179000  
1 1 1 21 2  32 o 26.71000 0.7711000 26.50000 0.9416000 26.91000 1.221000  -0.4080000     1.542000  
1 1 1 21 2  33 o 11.36000 1.373000  10.41000 2.098000  12.31000 1.772000  -1.897000      2.746000  
1 1 1 21 2  34 o 7.029000 1.940000  7.574000 3.039000  6.483000 2.413000  1.092000       3.881000  
1 1 1 21 2  35 o 10.01000 1.921000  9.699000 3.201000  10.31000 2.125000  -0.6143000     3.842000  
1 1 1 21 2  36 o 13.85000 1.846000  13.71000 2.787000  13.99000 2.422000  -0.2780000     3.692000  
1 1 1 21 2  37 o 10.56000 2.399000  8.523000 3.720000  12.59000 3.030000  -4.070000      4.798000  
1 1 1 21 2  38 f 7.237000 2.333000  7.653000 3.478000  6.821000 3.110000  0.8318000      4.665000  
1 1 1 21 2  39 o 11.42000 3.786000  ?        ?         11.42000 3.786000  ?              ?         
1 1 1 21 3  0  o 41.34000 1.239000  41.34000 1.239000  41.34000 1.239000  0.000000       0.000000  
1 1 1 21 3  1  o 19.77000 1.872000  19.77000 1.872000  ?        ?         ?              ?         
1 1 1 21 3  2  o 14.10000 1.683000  15.29000 1.886000  12.90000 2.787000  2.397000       3.365000  
1 1 1 21 3  3  o 20.31000 1.368000  20.31000 1.368000  ?        ?         ?              ?         
1 1 1 21 3  4  o 58.01000 0.7712000 57.69000 0.8690000 58.33000 1.274000  -0.6446000     1.542000  
1 1 1 21 3  5  o 32.80000 0.8254000 35.09000 0.9910000 30.51000 1.320000  4.578000       1.651000  
1 1 1 21 3  6  o 30.96000 0.6926000 31.47000 0.8808000 30.45000 1.069000  1.020000       1.385000  
1 1 1 21 3  7  o 53.10000 0.6513000 53.86000 0.8505000 52.35000 0.9866000 1.509000       1.303000  
1 1 1 21 3  8  o 26.48000 1.040000  25.40000 1.168000  27.56000 1.722000  -2.162000      2.081000  
1 1 1 21 3  9  o 19.23000 1.030000  19.12000 1.239000  19.35000 1.647000  -0.2253000     2.061000  
1 1 1 21 3  10 o 12.56000 1.497000  12.35000 1.884000  12.78000 2.326000  -0.4330000     2.994000  
1 1 1 21 3  11 o 26.96000 0.7878000 27.40000 0.9703000 26.52000 1.241000  0.8852000      1.576000  
1 1 1 21 3  12 o 29.91000 0.7964000 29.91000 1.030000  29.90000 1.215000  0.1040000E-01  1.593000  
1 1 1 21 3  13 o 31.37000 1.040000  ?        ?         31.37000 1.040000  ?              ?         
1 1 1 21 3  14 o 63.68000 0.7792000 63.42000 1.260000  63.93000 0.9178000 -0.5139000     1.558000  
1 1 1 21 3  15 o 19.39000 1.264000  ?        ?         19.39000 1.264000  ?              ?         
1 1 1 21 3  16 o 17.50000 1.177000  18.46000 1.708000  16.54000 1.621000  1.913000       2.354000  
1 1 1 21 3  17 o 45.50000 0.6472000 45.35000 0.9888000 45.66000 0.8354000 -0.3111000     1.294000  
1 1 1 21 3  18 o 24.73000 0.7925000 24.77000 1.197000  24.70000 1.039000  0.6685000E-01  1.585000  
1 1 1 21 3  19 o 23.30000 0.7896000 23.16000 1.155000  23.44000 1.077000  -0.2732000     1.579000  
1 1 1 21 3  20 o 16.36000 1.082000  17.23000 1.513000  15.48000 1.547000  1.750000       2.164000  
1 1 1 21 3  21 o 33.05000 0.6216000 32.56000 0.8847000 33.53000 0.8735000 -0.9698000     1.243000  
1 1 1 21 3  22 o 12.24000 1.388000  12.34000 1.942000  12.14000 1.985000  0.1999000      2.777000  
1 1 1 21 3  23 o 29.90000 0.6727000 29.99000 0.9560000 29.81000 0.9467000 0.1745000      1.345000  
1 1 1 21 3  24 o 39.38000 0.6081000 39.50000 0.8670000 39.27000 0.8529000 0.2312000      1.216000  
1 1 1 21 3  25 o 8.973000 1.752000  9.984000 2.390000  7.962000 2.563000  2.022000       3.504000  
1 1 1 21 3  26 f 32.26000 0.6551000 32.97000 0.9259000 31.56000 0.9268000 1.411000       1.310000  
1 1 1 21 3  27 o 36.78000 0.7092000 35.87000 1.021000  37.69000 0.9851000 -1.818000      1.418000  
1 1 1 21 3  28 f 4.628000 1.497000  4.380000 2.010000  4.877000 2.220000  -0.4968000     2.995000  
1 1 1 21 3  29 o 16.55000 0.9809000 16.10000 1.243000  17.00000 1.517000  -0.8961000     1.962000  
1 1 1 21 3  30 o 12.95000 1.886000  13.59000 2.065000  12.30000 3.157000  1.288000       3.772000  
1 1 1 21 3  31 o 28.66000 0.7010000 28.75000 0.8920000 28.58000 1.082000  0.1685000      1.402000  
1 1 1 21 3  32 o 11.87000 1.307000  12.04000 1.821000  11.69000 1.876000  0.3443000      2.614000  
1 1 1 21 3  33 o 32.63000 0.7503000 31.96000 1.174000  33.30000 0.9349000 -1.344000      1.501000  
1 1 1 21 3  34 o 29.29000 0.8248000 28.61000 1.384000  29.97000 0.8982000 -1.356000      1.650000  
1 1 1 21 3  35 o 18.36000 1.259000  17.71000 2.204000  19.02000 1.218000  -1.306000      2.518000  
1 1 1 21 3  36 o 29.90000 1.490000  28.61000 2.726000  31.18000 1.206000  -2.572000      2.981000  
1 1 1 21 3  37 o 17.95000 2.235000  16.49000 3.961000  19.41000 2.073000  -2.919000      4.470000  
1 1 1 21 3  38 o 17.03000 2.512000  15.21000 4.138000  18.85000 2.850000  -3.640000      5.025000  
1 1 1 21 3  39 o 15.96000 2.517000  12.51000 4.256000  19.41000 2.690000  -6.895000      5.034000  
1 1 1 21 3  40 o 14.50000 3.480000  ?        ?         14.50000 3.480000  ?              ?         
1 1 1 21 4  0  o 49.78000 0.9743000 49.78000 0.9743000 49.78000 0.9743000 0.000000       0.000000  
1 1 1 21 4  1  o 28.37000 0.9122000 27.21000 1.164000  29.52000 1.405000  -2.317000      1.824000  
1 1 1 21 4  2  o 36.61000 0.6578000 36.36000 0.8513000 36.85000 1.003000  -0.4865000     1.316000  
1 1 1 21 4  3  o 39.48000 0.6482000 39.30000 0.8283000 39.67000 0.9973000 -0.3689000     1.296000  
1 1 1 21 4  4  f 25.99000 0.7705000 25.22000 1.001000  26.77000 1.172000  -1.550000      1.541000  
1 1 1 21 4  5  o 12.64000 1.446000  12.15000 1.915000  13.12000 2.168000  -0.9744000     2.893000  
1 1 1 21 4  6  o 28.99000 0.8187000 30.94000 0.8966000 27.04000 1.370000  3.899000       1.637000  
1 1 1 21 4  7  o 43.92000 0.8697000 45.31000 0.8261000 42.53000 1.531000  2.776000       1.739000  
1 1 1 21 4  8  o 46.67000 0.8732000 47.13000 0.8293000 46.20000 1.537000  0.9358000      1.746000  
1 1 1 21 4  9  o 41.12000 0.8640000 40.47000 0.8344000 41.77000 1.513000  -1.295000      1.728000  
1 1 1 21 4  10 o 32.34000 0.7556000 31.54000 0.9152000 33.14000 1.203000  -1.599000      1.511000  
1 1 1 21 4  11 o 49.22000 0.7159000 48.74000 0.8466000 49.70000 1.155000  -0.9550000     1.432000  
1 1 1 21 4  12 o 27.94000 0.7732000 28.58000 1.058000  27.29000 1.128000  1.288000       1.546000  
1 1 1 21 4  13 f 8.822000 1.772000  7.929000 2.653000  9.716000 2.349000  -1.787000      3.543000  
1 1 1 21 4  14 o 33.22000 0.7457000 32.43000 1.132000  34.01000 0.9712000 -1.579000      1.491000  
1 1 1 21 4  15 o 11.50000 1.799000  13.96000 2.170000  9.043000 2.870000  4.918000       3.598000  
1 1 1 21 4  16 o 49.64000 0.7046000 49.19000 1.139000  50.09000 0.8298000 -0.9008000     1.409000  
1 1 1 21 4  17 o 27.87000 0.7913000 27.86000 1.261000  27.88000 0.9566000 -0.1404000E-01 1.583000  
1 1 1 21 4  18 o 18.13000 1.042000  17.21000 1.665000  19.05000 1.253000  -1.837000      2.084000  
1 1 1 21 4  19 o 35.78000 0.6536000 35.96000 0.9815000 35.60000 0.8634000 0.3585000      1.307000  
1 1 1 21 4  20 o 45.21000 0.5954000 44.77000 0.8474000 45.64000 0.8366000 -0.8719000     1.191000  
1 1 1 21 4  21 o 15.11000 1.111000  15.06000 1.558000  15.17000 1.586000  -0.1175000     2.223000  
1 1 1 21 4  22 o 17.66000 0.9750000 17.00000 1.438000  18.32000 1.317000  -1.323000      1.950000  
1 1 1 21 4  23 o 23.04000 0.7822000 23.10000 1.097000  22.98000 1.115000  0.1217000      1.564000  
1 1 1 21 4  24 o 33.98000 0.6279000 33.84000 0.8901000 34.11000 0.8858000 -0.2653000     1.256000  
1 1 1 21 4  25 o 10.53000 1.654000  11.69000 2.235000  9.379000 2.440000  2.306000       3.309000  
1 1 1 21 4  26 o 58.49000 0.6362000 58.20000 0.9075000 58.79000 0.8920000 -0.5908000     1.272000  
1 1 1 21 4  27 o 9.806000 1.577000  11.91000 1.673000  7.705000 2.673000  4.203000       3.153000  
1 1 1 21 4  28 o 20.64000 1.083000  19.44000 1.110000  21.84000 1.861000  -2.405000      2.167000  
1 1 1 21 4  29 o 28.41000 0.6886000 28.53000 0.8712000 28.29000 1.067000  0.2452000      1.377000  
1 1 1 21 4  30 o 18.71000 0.9017000 18.04000 1.193000  19.37000 1.352000  -1.325000      1.803000  
1 1 1 21 4  31 o 10.40000 1.588000  10.21000 2.102000  10.60000 2.381000  -0.3932000     3.176000  
1 1 1 21 4  32 o 12.02000 2.316000  11.76000 4.285000  12.28000 1.758000  -0.5139000     4.632000  
1 1 1 21 4  33 o 18.00000 1.246000  16.96000 2.200000  19.05000 1.172000  -2.094000      2.493000  
1 1 1 21 4  34 o 15.37000 1.383000  15.01000 2.390000  15.73000 1.393000  -0.7195000     2.766000  
1 1 1 21 4  35 o 22.75000 1.777000  21.10000 3.387000  24.40000 1.079000  -3.305000      3.555000  
1 1 1 21 4  36 o 28.10000 1.417000  29.79000 2.615000  26.42000 1.090000  3.365000       2.833000  
1 1 1 21 4  37 o 21.65000 3.495000  21.65000 3.495000  ?        ?         ?              ?         
1 1 1 21 4  38 o 15.82000 2.462000  14.46000 4.336000  17.18000 2.331000  -2.724000      4.923000  
1 1 1 21 4  39 o 24.59000 1.966000  22.75000 3.351000  26.44000 2.057000  -3.687000      3.932000  
1 1 1 21 5  0  o 14.05000 2.103000  14.05000 2.103000  14.05000 2.103000  0.000000       0.000000  
1 1 1 21 5  1  o 23.45000 0.8348000 23.29000 1.086000  23.61000 1.268000  -0.3219000     1.670000  
1 1 1 21 5  2  f 28.33000 0.7308000 27.50000 0.9516000 29.16000 1.109000  -1.660000      1.462000  
1 1 1 21 5  3  o 19.75000 0.9692000 20.29000 1.185000  19.20000 1.534000  1.095000       1.938000  
1 1 1 21 5  4  o 38.94000 0.6817000 38.53000 0.9449000 39.34000 0.9829000 -0.8164000     1.363000  
1 1 1 21 5  5  o 52.72000 0.7271000 53.60000 0.8485000 51.84000 1.181000  1.760000       1.454000  
1 1 1 21 5  6  o 38.46000 0.9134000 39.26000 0.9700000 37.65000 1.548000  1.616000       1.827000  
1 1 1 21 5  7  o 40.97000 0.8694000 40.86000 0.8343000 41.08000 1.525000  -0.2197000     1.739000  
1 1 1 21 5  8  o 38.32000 0.8681000 38.65000 0.8453000 37.99000 1.516000  0.6516000      1.736000  
1 1 1 21 5  9  o 52.24000 0.8968000 53.23000 0.8623000 51.24000 1.573000  1.992000       1.794000  
1 1 1 21 5  10 o 73.48000 0.8611000 73.59000 0.9981000 73.37000 1.404000  0.2175000      1.722000  
1 1 1 21 5  11 o 44.95000 0.8167000 46.89000 1.037000  43.01000 1.262000  3.875000       1.633000  
1 1 1 21 5  12 o 33.38000 0.7084000 32.61000 0.9987000 34.15000 1.005000  -1.537000      1.417000  
1 1 1 21 5  13 o 5.504000 1.664000  5.752000 2.444000  5.256000 2.260000  0.4956000      3.329000  
1 1 1 21 5  14 o 6.410000 1.766000  7.025000 2.620000  5.795000 2.367000  1.230000       3.531000  
1 1 1 21 5  15 o 19.10000 1.008000  18.80000 1.608000  19.40000 1.218000  -0.6055000     2.017000  
1 1 1 21 5  16 o 39.13000 0.6975000 38.97000 1.121000  39.30000 0.8298000 -0.3303000     1.395000  
1 1 1 21 5  17 o 15.46000 1.225000  16.24000 1.887000  14.68000 1.562000  1.555000       2.449000  
1 1 1 21 5  18 o 25.80000 0.7569000 25.91000 1.141000  25.70000 0.9952000 0.2105000      1.514000  
1 1 1 21 5  19 o 35.07000 0.6554000 35.12000 0.9949000 35.02000 0.8535000 0.1064000      1.311000  
1 1 1 21 5  20 o 16.28000 1.057000  15.20000 1.602000  17.36000 1.379000  -2.163000      2.114000  
1 1 1 21 5  21 o 31.37000 0.6465000 31.00000 0.9346000 31.74000 0.8934000 -0.7430000     1.293000  
1 1 1 21 5  22 o 20.10000 0.8680000 20.54000 1.212000  19.67000 1.243000  0.8741000      1.736000  
1 1 1 21 5  23 o 34.64000 0.6624000 34.01000 0.9982000 35.27000 0.8710000 -1.265000      1.325000  
1 1 1 21 5  24 o 21.15000 0.8321000 20.90000 1.195000  21.40000 1.159000  -0.5012000     1.664000  
1 1 1 21 5  25 o 5.652000 1.654000  4.706000 2.155000  6.598000 2.509000  -1.892000      3.308000  
1 1 1 21 5  26 o 29.02000 0.7243000 28.71000 0.9759000 29.34000 1.071000  -0.6275000     1.449000  
1 1 1 21 5  27 o 8.650000 1.684000  9.170000 2.085000  8.130000 2.646000  1.040000       3.369000  
1 1 1 21 5  28 o 25.01000 0.7097000 24.99000 0.8487000 25.04000 1.138000  -0.5378000E-01 1.419000  
1 1 1 21 5  29 o 22.58000 0.7837000 22.08000 1.025000  23.08000 1.186000  -1.002000      1.567000  
1 1 1 21 5  30 o 7.697000 1.746000  6.409000 2.382000  8.984000 2.554000  -2.574000      3.492000  
1 1 1 21 5  31 o 16.67000 1.177000  16.82000 1.754000  16.52000 1.571000  0.2978000      2.355000  
1 1 1 21 5  32 o 26.79000 0.8978000 27.30000 1.396000  26.29000 1.130000  1.010000       1.796000  
1 1 1 21 5  33 f 18.83000 1.170000  17.95000 2.045000  19.71000 1.137000  -1.757000      2.340000  
1 1 1 21 5  34 o 19.08000 1.902000  18.21000 3.596000  19.96000 1.239000  -1.746000      3.803000  
1 1 1 21 5  35 o 6.016000 2.013000  7.175000 3.383000  4.856000 2.184000  2.319000       4.026000  
1 1 1 21 5  36 o 11.58000 2.484000  14.87000 4.296000  8.290000 2.496000  6.578000       4.968000  
1 1 1 21 5  37 o 20.65000 2.054000  18.74000 3.938000  22.55000 1.171000  -3.809000      4.108000  
1 1 1 21 5  38 o 16.62000 2.397000  12.64000 4.370000  20.61000 1.970000  -7.974000      4.794000  
1 1 1 21 5  39 o 7.166000 2.311000  8.110000 3.656000  6.222000 2.827000  1.888000       4.621000  
1 1 1 21 5  40 o 9.139000 3.876000  9.139000 3.876000  ?        ?         ?              ?         
1 1 1 21 5  41 o 29.80000 2.138000  ?        ?         29.80000 2.138000  ?              ?         
1 1 1 21 6  0  o 16.20000 1.505000  16.20000 1.505000  16.20000 1.505000  0.000000       0.000000  
1 1 1 21 6  1  f 24.96000 1.018000  25.26000 1.416000  24.66000 1.464000  0.6024000      2.037000  
1 1 1 21 6  2  o 81.52000 0.8157000 82.02000 1.069000  81.02000 1.232000  1.007000       1.631000  
1 1 1 21 6  3  o 16.63000 2.085000  16.63000 2.085000  ?        ?         ?              ?         
1 1 1 21 6  4  o 19.21000 1.094000  20.24000 1.183000  18.17000 1.840000  2.068000       2.187000  
1 1 1 21 6  5  o 11.59000 1.942000  11.61000 2.020000  11.58000 3.316000  0.2811000E-01  3.883000  
1 1 1 21 6  6  o 25.89000 1.027000  26.13000 0.9849000 25.64000 1.803000  0.4942000      2.054000  
1 1 1 21 6  7  o 24.70000 1.091000  24.85000 1.164000  24.54000 1.845000  0.3047000      2.182000  
1 1 1 21 6  8  o 64.84000 1.001000  65.66000 0.9326000 64.02000 1.771000  1.637000       2.001000  
1 1 1 21 6  9  o 51.82000 0.9021000 51.38000 0.8546000 52.26000 1.589000  -0.8817000     1.804000  
1 1 1 21 6  10 o 33.06000 0.6882000 33.54000 0.8898000 32.57000 1.050000  0.9656000      1.376000  
1 1 1 21 6  11 o 20.41000 0.8714000 19.98000 1.263000  20.83000 1.201000  -0.8477000     1.743000  
1 1 1 21 6  12 o 70.32000 0.7361000 69.46000 1.104000  71.18000 0.9737000 -1.719000      1.472000  
1 1 1 21 6  13 o 51.56000 0.6539000 52.10000 0.9967000 51.02000 0.8468000 1.082000       1.308000  
1 1 1 21 6  14 o 72.20000 0.7516000 71.71000 1.136000  72.70000 0.9847000 -0.9894000     1.503000  
1 1 1 21 6  15 o 32.38000 0.7732000 32.03000 1.187000  32.73000 0.9914000 -0.6933000     1.546000  
1 1 1 21 6  16 o 35.56000 0.6982000 35.63000 1.111000  35.49000 0.8464000 0.1374000      1.396000  
1 1 1 21 6  17 o 12.16000 1.529000  11.65000 2.470000  12.68000 1.804000  -1.034000      3.059000  
1 1 1 21 6  18 o 35.30000 0.7076000 34.87000 1.133000  35.73000 0.8479000 -0.8620000     1.415000  
1 1 1 21 6  19 o 48.64000 0.6391000 48.63000 0.9770000 48.65000 0.8242000 -0.2308000E-01 1.278000  
1 1 1 21 6  20 o 16.02000 1.108000  17.45000 1.549000  14.59000 1.585000  2.862000       2.216000  
1 1 1 21 6  21 o 28.13000 0.7160000 27.89000 1.089000  28.38000 0.9305000 -0.4908000     1.432000  
1 1 1 21 6  22 o 12.47000 1.385000  11.19000 2.178000  13.75000 1.711000  -2.560000      2.769000  
1 1 1 21 6  23 o 31.46000 0.7339000 31.04000 0.9233000 31.89000 1.141000  -0.8485000     1.468000  
1 1 1 21 6  24 o 18.71000 0.9173000 18.09000 1.331000  19.33000 1.263000  -1.245000      1.835000  
1 1 1 21 6  25 o 32.13000 0.6760000 31.75000 0.9271000 32.52000 0.9842000 -0.7737000     1.352000  
1 1 1 21 6  26 o 31.76000 0.6355000 31.86000 0.7773000 31.66000 1.006000  0.2000000      1.271000  
1 1 1 21 6  27 o 6.944000 1.724000  5.430000 2.234000  8.458000 2.625000  -3.028000      3.447000  
1 1 1 21 6  28 o 33.75000 0.6297000 34.90000 0.7601000 32.59000 1.004000  2.318000       1.259000  
1 1 1 21 6  29 o 26.95000 0.7086000 26.28000 0.9284000 27.63000 1.071000  -1.348000      1.417000  
1 1 1 21 6  30 o 8.537000 1.697000  5.862000 2.543000  11.21000 2.249000  -5.350000      3.395000  
1 1 1 21 6  31 o 5.598000 1.738000  5.472000 2.503000  5.725000 2.411000  -0.2530000     3.476000  
1 1 1 21 6  32 o 11.29000 1.835000  11.48000 2.831000  11.11000 2.335000  0.3658000      3.670000  
1 1 1 21 6  33 o 16.01000 1.340000  15.98000 2.207000  16.04000 1.521000  -0.5622000E-01 2.680000  
1 1 1 21 6  34 o 19.13000 2.062000  17.43000 3.936000  20.84000 1.231000  -3.401000      4.124000  
1 1 1 21 6  35 o 21.42000 1.779000  22.10000 3.224000  20.74000 1.505000  1.355000       3.558000  
1 1 1 21 6  36 f 6.683000 2.185000  8.194000 3.721000  5.173000 2.291000  3.021000       4.370000  
1 1 1 21 6  37 o 14.07000 2.271000  12.15000 4.261000  15.99000 1.572000  -3.843000      4.542000  
1 1 1 21 6  38 f 17.86000 2.264000  15.61000 4.043000  20.11000 2.040000  -4.508000      4.529000  
1 1 1 21 6  39 o 14.50000 2.481000  12.69000 4.299000  16.31000 2.479000  -3.625000      4.963000  
1 1 1 21 6  40 o 9.503000 2.745000  10.31000 4.115000  8.692000 3.633000  1.622000       5.490000  
1 1 1 21 6  41 o 15.55000 2.610000  14.28000 4.019000  16.82000 3.332000  -2.535000      5.220000  
1 1 1 21 7  0  o 77.61000 1.029000  77.61000 1.029000  77.61000 1.029000  0.000000       0.000000  
1 1 1 21 7  1  o 47.20000 0.8526000 47.98000 1.189000  46.41000 1.222000  1.568000       1.705000  
1 1 1 21 7  2  o 36.26000 0.6484000 36.23000 0.8474000 36.30000 0.9817000 -0.6948000E-01 1.297000  
1 1 1 21 7  3  o 39.44000 0.7216000 39.97000 0.8252000 38.90000 1.184000  1.072000       1.443000  
1 1 1 21 7  4  o 33.72000 0.9052000 32.89000 0.8781000 34.55000 1.583000  -1.658000      1.810000  
1 1 1 21 7  5  o 31.73000 0.9170000 30.00000 0.9113000 33.46000 1.592000  -3.454000      1.834000  
1 1 1 21 7  6  o 22.00000 1.126000  20.84000 1.170000  23.15000 1.924000  -2.312000      2.252000  
1 1 1 21 7  7  o 29.62000 0.9531000 29.98000 0.9189000 29.27000 1.670000  0.7164000      1.906000  
1 1 1 21 7  8  o 33.67000 0.8951000 33.55000 0.8691000 33.80000 1.565000  -0.2505000     1.790000  
1 1 1 21 7  9  o 27.89000 0.8720000 29.01000 1.092000  26.77000 1.360000  2.234000       1.744000  
1 1 1 21 7  10 o 56.93000 0.6654000 57.00000 0.9978000 56.87000 0.8807000 0.1343000      1.331000  
1 1 1 21 7  11 o 54.20000 0.6529000 54.50000 0.9833000 53.89000 0.8591000 0.6090000      1.306000  
1 1 1 21 7  12 o 36.47000 0.7249000 38.36000 0.9841000 34.57000 1.065000  3.794000       1.450000  
1 1 1 21 7  13 o 32.81000 0.6720000 33.54000 1.015000  32.08000 0.8810000 1.458000       1.344000  
1 1 1 21 7  14 o 7.109000 1.852000  6.962000 2.695000  7.256000 2.542000  -0.2947000     3.704000  
1 1 1 21 7  15 o 73.03000 0.7575000 72.22000 1.142000  73.85000 0.9953000 -1.629000      1.515000  
1 1 1 21 7  16 o 27.48000 1.203000  ?        ?         27.48000 1.203000  ?              ?         
1 1 1 21 7  17 o 27.30000 0.7693000 27.30000 1.219000  27.31000 0.9383000 -0.1085000E-01 1.539000  
1 1 1 21 7  18 o 16.23000 1.139000  16.53000 1.793000  15.92000 1.406000  0.6082000      2.278000  
1 1 1 21 7  19 o 21.78000 0.9759000 21.84000 1.299000  21.71000 1.457000  0.1277000      1.952000  
1 1 1 21 7  20 o 36.84000 0.6475000 36.50000 0.9856000 37.18000 0.8400000 -0.6733000     1.295000  
1 1 1 21 7  21 o 17.53000 1.185000  17.61000 1.558000  17.44000 1.785000  0.1691000      2.369000  
1 1 1 21 7  22 o 5.816000 1.647000  4.765000 2.165000  6.866000 2.483000  -2.101000      3.295000  
1 1 1 21 7  23 o 21.38000 0.8245000 21.33000 1.212000  21.43000 1.118000  -0.1044000     1.649000  
1 1 1 21 7  24 o 6.492000 1.694000  4.728000 2.148000  8.256000 2.619000  -3.529000      3.387000  
1 1 1 21 7  25 o 21.15000 0.8106000 20.33000 1.056000  21.97000 1.230000  -1.646000      1.621000  
1 1 1 21 7  26 o 16.83000 0.9620000 15.86000 1.282000  17.81000 1.435000  -1.947000      1.924000  
1 1 1 21 7  27 o 23.25000 0.7702000 23.39000 0.9696000 23.12000 1.197000  0.2691000      1.540000  
1 1 1 21 7  28 o 18.93000 0.8686000 18.03000 1.115000  19.83000 1.333000  -1.797000      1.737000  
1 1 1 21 7  29 o 15.36000 1.072000  14.75000 1.434000  15.97000 1.595000  -1.213000      2.145000  
1 1 1 21 7  30 f 41.20000 0.9658000 ?        ?         41.20000 0.9658000 ?              ?         
1 1 1 21 7  31 o 5.286000 1.695000  5.332000 2.471000  5.240000 2.320000  0.9156000E-01  3.390000  
1 1 1 21 7  32 o 29.90000 0.8311000 30.77000 1.294000  29.03000 1.043000  1.743000       1.662000  
1 1 1 21 7  33 o 8.205000 2.357000  8.873000 3.961000  7.537000 2.556000  1.336000       4.714000  
1 1 1 21 7  34 o 6.953000 2.244000  8.602000 3.864000  5.304000 2.282000  3.298000       4.487000  
1 1 1 21 7  35 o 8.429000 2.422000  9.912000 4.110000  6.946000 2.564000  2.966000       4.845000  
1 1 1 21 7  36 o 20.23000 2.144000  17.49000 4.126000  22.96000 1.170000  -5.468000      4.289000  
1 1 1 21 7  37 o 10.63000 2.171000  8.695000 3.852000  12.56000 2.002000  -3.869000      4.341000  
1 1 1 21 7  38 o 8.029000 2.388000  9.255000 4.025000  6.803000 2.572000  2.452000       4.776000  
1 1 1 21 7  39 o 15.41000 4.252000  15.41000 4.252000  ?        ?         ?              ?         
1 1 1 21 7  40 o 20.67000 2.186000  17.23000 4.008000  24.11000 1.745000  -6.879000      4.372000  
1 1 1 21 7  41 o 10.17000 4.093000  10.17000 4.093000  ?        ?         ?              ?         
1 1 1 21 8  0  o 36.97000 1.149000  36.97000 1.149000  36.97000 1.149000  0.000000       0.000000  
1 1 1 21 8  1  o 66.42000 0.7531000 67.10000 1.070000  65.75000 1.060000  1.344000       1.506000  
1 1 1 21 8  2  o 47.76000 0.8369000 48.03000 1.186000  47.49000 1.181000  0.5433000      1.674000  
1 1 1 21 8  3  o 23.54000 0.8781000 23.70000 1.053000  23.38000 1.405000  0.3225000      1.756000  
1 1 1 21 8  4  o 17.92000 1.356000  17.40000 1.357000  18.45000 2.348000  -1.050000      2.712000  
1 1 1 21 8  5  o 25.69000 1.029000  26.51000 0.9704000 24.88000 1.815000  1.633000       2.058000  
1 1 1 21 8  6  o 30.11000 0.9389000 30.47000 0.9090000 29.75000 1.643000  0.7207000      1.878000  
1 1 1 21 8  7  o 42.04000 0.7289000 42.18000 0.8409000 41.91000 1.191000  0.2740000      1.458000  
1 1 1 21 8  8  o 25.10000 0.9220000 26.70000 1.315000  23.50000 1.293000  3.194000       1.844000  
1 1 1 21 8  9  o 32.29000 0.6788000 31.80000 0.9079000 32.78000 1.009000  -0.9783000     1.358000  
1 1 1 21 8  10 o 13.74000 1.229000  12.74000 1.879000  14.75000 1.585000  -2.009000      2.458000  
1 1 1 21 8  11 o 12.36000 1.357000  12.16000 1.968000  12.55000 1.869000  -0.3870000     2.714000  
1 1 1 21 8  12 o 17.85000 0.9901000 18.43000 1.444000  17.26000 1.355000  1.162000       1.980000  
1 1 1 21 8  13 o 25.21000 0.7601000 25.23000 1.140000  25.19000 1.006000  0.4177000E-01  1.520000  
1 1 1 21 8  14 o 23.92000 0.7925000 23.44000 1.209000  24.40000 1.025000  -0.9569000     1.585000  
1 1 1 21 8  15 o 39.93000 0.6326000 39.81000 0.9681000 40.06000 0.8146000 -0.2541000     1.265000  
1 1 1 21 8  16 o 12.23000 1.516000  13.72000 2.161000  10.74000 2.127000  2.986000       3.032000  
1 1 1 21 8  17 o 40.66000 0.6796000 40.63000 1.087000  40.70000 0.8162000 -0.6853000E-01 1.359000  
1 1 1 21 8  18 o 22.33000 0.8877000 22.75000 1.385000  21.90000 1.110000  0.8475000      1.775000  
1 1 1 21 8  19 o 7.494000 1.669000  10.19000 2.457000  4.799000 2.260000  5.390000       3.338000  
1 1 1 21 8  20 o 33.74000 0.6667000 33.65000 1.020000  33.84000 0.8586000 -0.1909000     1.333000  
1 1 1 21 8  21 o 9.005000 1.821000  9.424000 2.673000  8.587000 2.472000  0.8375000      3.641000  
1 1 1 21 8  22 o 10.16000 1.603000  9.764000 2.364000  10.55000 2.164000  -0.7823000     3.205000  
1 1 1 21 8  23 o 32.28000 0.6699000 32.44000 0.9190000 32.12000 0.9750000 0.3210000      1.340000  
1 1 1 21 8  24 o 23.79000 0.7252000 22.87000 0.9172000 24.70000 1.124000  -1.826000      1.450000  
1 1 1 21 8  25 f 25.49000 0.6997000 26.00000 0.8254000 24.97000 1.130000  1.022000       1.399000  
1 1 1 21 8  26 o 17.36000 0.9715000 17.88000 1.178000  16.84000 1.545000  1.048000       1.943000  
1 1 1 21 8  27 o 15.09000 1.102000  16.14000 1.294000  14.04000 1.785000  2.107000       2.205000  
1 1 1 21 8  28 o 5.159000 1.586000  4.480000 2.039000  5.837000 2.430000  -1.356000      3.172000  
1 1 1 21 8  29 o 18.29000 1.219000  17.69000 2.012000  18.90000 1.377000  -1.209000      2.439000  
1 1 1 21 8  30 o 20.20000 1.115000  19.34000 1.830000  21.05000 1.273000  -1.707000      2.230000  
1 1 1 21 8  31 o 12.37000 1.728000  11.56000 2.844000  13.17000 1.963000  -1.616000      3.456000  
1 1 1 21 8  32 o 26.34000 1.625000  25.81000 3.009000  26.86000 1.228000  -1.054000      3.250000  
1 1 1 21 8  33 o 18.09000 2.267000  16.13000 4.277000  20.04000 1.502000  -3.914000      4.533000  
1 1 1 21 8  34 o 19.23000 2.001000  19.90000 3.763000  18.56000 1.362000  1.336000       4.002000  
1 1 1 21 8  35 f 10.55000 2.279000  9.359000 4.061000  11.74000 2.069000  -2.378000      4.558000  
1 1 1 21 8  36 o 11.75000 2.532000  13.48000 4.507000  10.01000 2.307000  3.468000       5.063000  
1 1 1 21 8  37 o 20.95000 2.065000  18.54000 3.968000  23.36000 1.145000  -4.825000      4.130000  
1 1 1 21 8  38 o 12.08000 2.420000  11.96000 4.385000  12.20000 2.051000  -0.2393000     4.841000  
1 1 1 21 8  39 o 8.550000 2.446000  8.004000 3.683000  9.095000 3.220000  -1.092000      4.892000  
1 1 1 21 8  40 o 12.42000 2.557000  11.09000 4.254000  13.75000 2.840000  -2.662000      5.115000  
1 1 1 21 8  41 o 11.30000 2.858000  12.52000 4.254000  10.09000 3.817000  2.429000       5.716000  
1 1 1 21 8  42 o 13.94000 4.134000  13.94000 4.134000  ?        ?         ?              ?         
1 1 1 21 9  0  o 64.82000 1.057000  64.82000 1.057000  64.82000 1.057000  0.000000       0.000000  
1 1 1 21 9  1  o 24.19000 1.506000  24.19000 1.506000  ?        ?         ?              ?         
1 1 1 21 9  2  o 31.15000 0.9616000 31.14000 0.9955000 31.17000 1.645000  -0.2295000E-01 1.923000  
1 1 1 21 9  3  o 34.72000 0.7314000 34.68000 0.9407000 34.76000 1.120000  -0.8186000E-01 1.463000  
1 1 1 21 9  4  o 27.22000 0.8311000 27.53000 1.051000  26.90000 1.288000  0.6306000      1.662000  
1 1 1 21 9  5  o 44.60000 0.7305000 44.35000 0.9264000 44.85000 1.130000  -0.4998000     1.461000  
1 1 1 21 9  6  o 13.27000 1.629000  11.73000 2.657000  14.80000 1.885000  -3.071000      3.257000  
1 1 1 21 9  7  o 27.45000 0.6875000 27.13000 0.9719000 27.77000 0.9725000 -0.6407000     1.375000  
1 1 1 21 9  8  f 9.340000 1.690000  8.037000 2.532000  10.64000 2.238000  -2.606000      3.379000  
1 1 1 21 9  9  o 20.59000 0.8477000 20.46000 1.211000  20.73000 1.187000  -0.2740000     1.695000  
1 1 1 21 9  10 o 12.30000 1.448000  14.07000 1.881000  10.52000 2.203000  3.550000       2.897000  
1 1 1 21 9  11 o 11.37000 1.513000  10.98000 2.293000  11.77000 1.974000  -0.7957000     3.026000  
1 1 1 21 9  12 o 23.45000 0.7842000 24.01000 1.148000  22.89000 1.069000  1.114000       1.568000  
1 1 1 21 9  13 o 14.86000 1.215000  15.39000 1.847000  14.34000 1.578000  1.044000       2.429000  
1 1 1 21 9  14 o 6.413000 1.747000  5.633000 2.469000  7.194000 2.473000  -1.561000      3.494000  
1 1 1 21 9  15 o 14.87000 1.152000  14.70000 1.750000  15.03000 1.498000  -0.3303000     2.304000  
1 1 1 21 9  16 o 16.35000 1.272000  16.56000 1.782000  16.15000 1.817000  0.4185000      2.545000  
1 1 1 21 9  17 o 17.97000 1.045000  18.39000 1.593000  17.55000 1.354000  0.8411000      2.091000  
1 1 1 21 9  18 o 22.02000 0.8823000 22.02000 1.382000  22.02000 1.098000  -0.7076000E-02 1.765000  
1 1 1 21 9  19 o 20.60000 0.8989000 20.17000 1.397000  21.03000 1.132000  -0.8557000     1.798000  
1 1 1 21 9  20 o 18.90000 0.9596000 18.69000 1.468000  19.11000 1.236000  -0.4207000     1.919000  
1 1 1 21 9  21 o 29.87000 0.6889000 29.61000 1.045000  30.13000 0.8974000 -0.5211000     1.378000  
1 1 1 21 9  22 o 34.97000 0.6957000 34.65000 1.010000  35.29000 0.9566000 -0.6395000     1.391000  
1 1 1 21 9  23 o 21.16000 0.7837000 20.66000 0.9837000 21.66000 1.220000  -1.002000      1.567000  
1 1 1 21 9  24 o 21.10000 0.7896000 20.76000 0.9770000 21.44000 1.241000  -0.6767000     1.579000  
1 1 1 21 9  25 o 29.79000 0.6477000 29.47000 0.7984000 30.10000 1.020000  -0.6354000     1.295000  
1 1 1 21 9  26 f 16.72000 1.018000  17.19000 1.239000  16.25000 1.616000  0.9447000      2.036000  
1 1 1 21 9  27 o 13.79000 1.190000  13.92000 1.495000  13.65000 1.852000  0.2763000      2.380000  
1 1 1 21 9  28 o 12.93000 1.659000  11.24000 2.835000  14.62000 1.725000  -3.380000      3.318000  
1 1 1 21 9  29 o 22.84000 0.9868000 23.70000 1.539000  21.98000 1.235000  1.724000       1.974000  
1 1 1 21 9  30 o 5.984000 1.820000  6.172000 2.706000  5.796000 2.433000  0.3760000      3.639000  
1 1 1 21 9  31 o 6.657000 2.190000  7.988000 3.670000  5.327000 2.389000  2.662000       4.379000  
1 1 1 21 9  32 o 23.09000 1.717000  22.71000 3.161000  23.47000 1.340000  -0.7616000     3.434000  
1 1 1 21 9  33 o 13.39000 2.454000  12.77000 4.444000  14.00000 2.082000  -1.237000      4.908000  
1 1 1 21 9  34 o 6.960000 2.246000  8.378000 3.816000  5.542000 2.371000  2.836000       4.492000  
1 1 1 21 9  35 o 14.67000 2.344000  14.11000 4.411000  15.24000 1.586000  -1.122000      4.688000  
1 1 1 21 9  36 o 19.36000 2.165000  16.98000 4.163000  21.74000 1.193000  -4.752000      4.331000  
1 1 1 21 9  37 o 17.58000 2.155000  16.79000 4.086000  18.37000 1.372000  -1.579000      4.310000  
1 1 1 21 9  38 f 9.745000 2.268000  8.375000 3.776000  11.12000 2.513000  -2.740000      4.536000  
1 1 1 21 9  39 o 12.20000 2.282000  10.29000 4.170000  14.11000 1.857000  -3.817000      4.564000  
1 1 1 21 9  40 o 18.78000 2.229000  16.38000 4.049000  21.18000 1.864000  -4.797000      4.458000  
1 1 1 21 9  41 o 11.70000 2.710000  10.15000 3.983000  13.25000 3.676000  -3.099000      5.420000  
1 1 1 21 9  42 o 8.266000 3.619000  8.266000 3.619000  ?        ?         ?              ?         
1 1 1 21 10 0  o 15.95000 1.940000  15.95000 1.940000  15.95000 1.940000  0.000000       0.000000  
1 1 1 21 10 1  o 40.05000 0.9751000 39.58000 1.604000  40.52000 1.110000  -0.9374000     1.950000  
1 1 1 21 10 2  f 29.04000 0.8036000 28.61000 1.058000  29.48000 1.210000  -0.8666000     1.607000  
1 1 1 21 10 3  o 10.96000 1.717000  13.43000 1.923000  8.485000 2.845000  4.946000       3.434000  
1 1 1 21 10 4  o 24.05000 0.9066000 23.16000 1.376000  24.94000 1.181000  -1.785000      1.813000  
1 1 1 21 10 5  o 50.86000 0.6830000 50.98000 0.9609000 50.73000 0.9710000 0.2418000      1.366000  
1 1 1 21 10 6  o 20.21000 1.335000  15.67000 2.364000  24.74000 1.243000  -9.069000      2.671000  
1 1 1 21 10 7  o 27.92000 0.7141000 27.50000 1.059000  28.33000 0.9579000 -0.8222000     1.428000  
1 1 1 21 10 8  o 16.85000 1.046000  17.06000 1.527000  16.63000 1.431000  0.4313000      2.093000  
1 1 1 21 10 9  o 21.90000 0.8446000 22.22000 1.250000  21.59000 1.136000  0.6284000      1.689000  
1 1 1 21 10 10 o 7.020000 1.810000  7.321000 2.640000  6.719000 2.476000  0.6027000      3.619000  
1 1 1 21 10 11 o 27.02000 0.7740000 26.95000 1.225000  27.10000 0.9459000 -0.1469000     1.548000  
1 1 1 21 10 12 o 9.053000 1.732000  8.129000 2.625000  9.977000 2.261000  -1.848000      3.464000  
1 1 1 21 10 13 o 24.36000 0.7741000 23.68000 1.171000  25.05000 1.013000  -1.365000      1.548000  
1 1 1 21 10 14 o 32.14000 0.7365000 32.12000 1.002000  32.15000 1.079000  -0.3405000E-01 1.473000  
1 1 1 21 10 15 o 11.67000 1.493000  12.38000 2.081000  10.97000 2.143000  1.408000       2.987000  
1 1 1 21 10 16 o 8.813000 1.786000  7.283000 2.769000  10.34000 2.256000  -3.059000      3.572000  
1 1 1 21 10 17 o 27.39000 0.7839000 27.88000 1.221000  26.89000 0.9831000 0.9890000      1.568000  
1 1 1 21 10 18 o 9.126000 1.814000  9.608000 2.659000  8.645000 2.470000  0.9629000      3.629000  
1 1 1 21 10 19 o 21.65000 0.8414000 21.55000 1.286000  21.76000 1.085000  -0.2132000     1.683000  
1 1 1 21 10 20 o 15.75000 1.096000  16.88000 1.558000  14.61000 1.543000  2.265000       2.193000  
1 1 1 21 10 21 o 19.84000 0.9334000 19.97000 1.353000  19.71000 1.286000  0.2580000      1.867000  
1 1 1 21 10 22 o 13.11000 1.190000  12.81000 1.550000  13.40000 1.807000  -0.5862000     2.381000  
1 1 1 21 10 23 o 28.41000 0.6522000 28.50000 0.8097000 28.32000 1.023000  0.1814000      1.304000  
1 1 1 21 10 24 f 30.66000 0.6362000 30.71000 0.7826000 30.61000 1.003000  0.9627000E-01  1.272000  
1 1 1 21 10 25 o 6.479000 1.688000  5.090000 2.121000  7.867000 2.626000  -2.776000      3.376000  
1 1 1 21 10 26 o 20.85000 0.8363000 21.26000 1.015000  20.44000 1.330000  0.8277000      1.673000  
1 1 1 21 10 27 f 23.39000 0.9636000 23.90000 1.490000  22.87000 1.222000  1.030000       1.927000  
1 1 1 21 10 28 o 22.69000 1.002000  22.23000 1.590000  23.14000 1.221000  -0.9085000     2.005000  
1 1 1 21 10 29 o 21.26000 1.046000  21.40000 1.650000  21.11000 1.286000  0.2933000      2.092000  
1 1 1 21 10 30 o 18.92000 2.083000  17.86000 3.877000  19.97000 1.525000  -2.116000      4.166000  
1 1 1 21 10 31 o 12.17000 2.411000  11.71000 4.260000  12.62000 2.262000  -0.9138000     4.823000  
1 1 1 21 10 32 o 21.63000 2.093000  18.06000 3.981000  25.20000 1.294000  -7.141000      4.186000  
1 1 1 21 10 33 o 33.78000 1.344000  33.01000 2.422000  34.55000 1.165000  -1.535000      2.688000  
1 1 1 21 10 34 f 30.05000 1.523000  27.74000 2.881000  32.37000 0.9889000 -4.626000      3.046000  
1 1 1 21 10 35 o 8.636000 2.217000  8.078000 3.682000  9.195000 2.471000  -1.116000      4.434000  
1 1 1 21 10 36 o 6.325000 2.053000  7.042000 3.351000  5.607000 2.372000  1.435000       4.105000  
1 1 1 21 10 37 o 16.10000 2.285000  12.84000 4.379000  19.36000 1.311000  -6.525000      4.571000  
1 1 1 21 10 38 o 7.275000 2.113000  6.709000 3.230000  7.841000 2.725000  -1.131000      4.226000  
1 1 1 21 10 39 o 11.55000 2.526000  12.42000 4.268000  10.69000 2.704000  1.734000       5.052000  
1 1 1 21 10 40 o 9.284000 2.625000  9.190000 3.827000  9.378000 3.594000  -0.1885000     5.250000  
1 1 1 21 10 41 o 9.989000 2.681000  10.69000 3.938000  9.286000 3.639000  1.406000       5.362000  
1 1 1 21 10 42 o 11.43000 3.979000  11.43000 3.979000  ?        ?         ?              ?         
1 1 1 21 10 43 o 8.413000 3.623000  8.413000 3.623000  ?        ?         ?              ?         
1 1 1 21 11 0  o 12.33000 2.706000  12.33000 2.706000  12.33000 2.706000  0.000000       0.000000  
1 1 1 21 11 1  f 26.90000 0.8941000 25.96000 1.287000  27.84000 1.241000  -1.879000      1.788000  
1 1 1 21 11 2  o 21.67000 1.459000  21.67000 1.459000  ?        ?         ?              ?         
1 1 1 21 11 3  o 59.32000 0.7280000 59.00000 1.033000  59.64000 1.027000  -0.6439000     1.456000  
1 1 1 21 11 4  o 24.20000 1.108000  24.44000 1.593000  23.96000 1.540000  0.4840000      2.216000  
1 1 1 21 11 5  o 38.33000 0.6365000 37.71000 0.9540000 38.95000 0.8430000 -1.244000      1.273000  
1 1 1 21 11 6  o 16.51000 1.072000  17.29000 1.535000  15.72000 1.497000  1.564000       2.144000  
1 1 1 21 11 7  o 26.95000 0.7201000 27.35000 1.070000  26.56000 0.9643000 0.7889000      1.440000  
1 1 1 21 11 8  o 14.79000 1.283000  14.93000 2.016000  14.65000 1.586000  0.2776000      2.565000  
1 1 1 21 11 9  o 23.49000 0.8600000 23.89000 1.350000  23.09000 1.066000  0.7984000      1.720000  
1 1 1 21 11 10 o 20.00000 0.9054000 20.65000 1.326000  19.35000 1.233000  1.307000       1.811000  
1 1 1 21 11 11 o 30.37000 0.6863000 30.87000 1.007000  29.87000 0.9330000 0.9966000      1.373000  
1 1 1 21 11 12 o 16.50000 1.220000  17.35000 1.513000  15.65000 1.914000  1.700000       2.440000  
1 1 1 21 11 13 o 56.96000 0.6615000 56.34000 0.9934000 57.57000 0.8738000 -1.228000      1.323000  
1 1 1 21 11 14 o 18.56000 0.9998000 18.06000 1.511000  19.06000 1.310000  -0.9917000     2.000000  
1 1 1 21 11 15 o 31.89000 0.6767000 31.68000 1.007000  32.09000 0.9040000 -0.4059000     1.353000  
1 1 1 21 11 16 o 9.624000 1.788000  8.902000 2.791000  10.35000 2.237000  -1.443000      3.577000  
1 1 1 21 11 17 o 7.436000 1.838000  6.997000 2.696000  7.876000 2.499000  -0.8798000     3.676000  
1 1 1 21 11 18 o 6.443000 1.799000  6.823000 2.660000  6.063000 2.424000  0.7603000      3.599000  
1 1 1 21 11 19 o 17.80000 0.9898000 17.65000 1.504000  17.95000 1.287000  -0.3005000     1.980000  
1 1 1 21 11 20 o 14.61000 1.208000  14.89000 1.725000  14.34000 1.690000  0.5477000      2.415000  
1 1 1 21 11 21 o 28.22000 0.6638000 27.40000 0.8603000 29.04000 1.011000  -1.635000      1.328000  
1 1 1 21 11 22 o 14.27000 1.108000  14.04000 1.431000  14.50000 1.691000  -0.4658000     2.215000  
1 1 1 21 11 23 o 31.53000 0.6440000 31.32000 0.8373000 31.74000 0.9786000 -0.4198000     1.288000  
1 1 1 21 11 24 o 9.041000 1.663000  9.957000 2.086000  8.126000 2.592000  1.831000       3.327000  
1 1 1 21 11 25 o 13.44000 1.236000  14.22000 1.418000  12.65000 2.025000  1.569000       2.473000  
1 1 1 21 11 26 o 45.01000 0.9494000 ?        ?         45.01000 0.9494000 ?              ?         
1 1 1 21 11 27 o 37.89000 0.7894000 37.38000 1.245000  38.39000 0.9707000 -1.010000      1.579000  
1 1 1 21 11 28 o 23.21000 0.9863000 23.42000 1.544000  23.00000 1.228000  0.4170000      1.973000  
1 1 1 21 11 29 o 20.27000 2.043000  18.06000 3.848000  22.49000 1.373000  -4.428000      4.085000  
1 1 1 21 11 30 f 18.18000 2.171000  16.66000 4.074000  19.71000 1.502000  -3.049000      4.342000  
1 1 1 21 11 31 o 21.07000 2.000000  18.87000 3.754000  23.27000 1.379000  -4.398000      3.999000  
1 1 1 21 11 32 o 30.23000 1.460000  29.04000 2.675000  31.41000 1.173000  -2.370000      2.920000  
1 1 1 21 11 33 o 6.534000 2.165000  7.757000 3.612000  5.312000 2.389000  2.446000       4.330000  
1 1 1 21 11 34 o 9.465000 2.386000  9.821000 4.052000  9.109000 2.520000  0.7126000      4.771000  
1 1 1 21 11 35 o 19.61000 2.206000  15.50000 4.262000  23.73000 1.141000  -8.232000      4.412000  
1 1 1 21 11 36 o 17.73000 2.271000  15.40000 4.355000  20.05000 1.294000  -4.645000      4.543000  
1 1 1 21 11 37 o 9.491000 2.353000  9.237000 4.009000  9.746000 2.465000  -0.5089000     4.706000  
1 1 1 21 11 38 o 16.54000 2.363000  15.28000 4.433000  17.81000 1.639000  -2.524000      4.727000  
1 1 1 21 11 39 o 10.27000 2.083000  7.650000 3.504000  12.88000 2.252000  -5.230000      4.165000  
1 1 1 21 11 40 o 12.40000 2.297000  12.05000 3.923000  12.76000 2.390000  -0.7070000     4.594000  
1 1 1 21 11 41 o 7.435000 3.358000  7.435000 3.358000  ?        ?         ?              ?         
1 1 1 21 11 42 o 8.663000 3.651000  8.663000 3.651000  ?        ?         ?              ?         
1 1 1 21 12 0  o 45.90000 1.117000  45.90000 1.117000  45.90000 1.117000  0.000000       0.000000  
1 1 1 21 12 1  o 47.49000 0.7419000 48.07000 1.129000  46.92000 0.9628000 1.155000       1.484000  
1 1 1 21 12 2  o 16.65000 1.611000  ?        ?         16.65000 1.611000  ?              ?         
1 1 1 21 12 3  f 21.31000 0.9893000 21.36000 1.502000  21.26000 1.288000  0.1016000      1.979000  
1 1 1 21 12 4  o 37.83000 0.7094000 37.79000 1.141000  37.88000 0.8431000 -0.8617000E-01 1.419000  
1 1 1 21 12 5  o 53.26000 0.7247000 53.39000 1.174000  53.12000 0.8499000 0.2771000      1.449000  
1 1 1 21 12 6  o 27.96000 1.249000  24.08000 2.177000  31.84000 1.226000  -7.761000      2.499000  
1 1 1 21 12 7  o 28.36000 0.7133000 28.87000 1.085000  27.84000 0.9260000 1.026000       1.427000  
1 1 1 21 12 8  o 29.93000 0.6944000 29.96000 1.054000  29.90000 0.9048000 0.5521000E-01  1.389000  
1 1 1 21 12 9  o 14.57000 1.323000  15.09000 1.704000  14.05000 2.024000  1.039000       2.646000  
1 1 1 21 12 10 o 31.46000 0.6755000 31.58000 1.007000  31.34000 0.9011000 0.2432000      1.351000  
1 1 1 21 12 11 o 11.82000 1.525000  11.47000 2.298000  12.18000 2.004000  -0.7087000     3.049000  
1 1 1 21 12 12 o 42.59000 0.6315000 42.57000 0.9486000 42.61000 0.8338000 -0.3978000E-01 1.263000  
1 1 1 21 12 13 o 27.93000 0.7364000 27.73000 1.100000  28.13000 0.9797000 -0.4054000     1.473000  
1 1 1 21 12 14 o 29.88000 0.7075000 29.24000 1.063000  30.52000 0.9337000 -1.283000      1.415000  
1 1 1 21 12 15 o 28.50000 0.7655000 28.57000 1.188000  28.42000 0.9651000 0.1531000      1.531000  
1 1 1 21 12 16 o 30.85000 0.7330000 30.50000 1.161000  31.20000 0.8954000 -0.6940000     1.466000  
1 1 1 21 12 17 o 17.99000 1.051000  19.73000 1.527000  16.24000 1.444000  3.487000       2.102000  
1 1 1 21 12 18 o 19.55000 0.9845000 19.08000 1.561000  20.03000 1.200000  -0.9454000     1.969000  
1 1 1 21 12 19 o 20.28000 0.9260000 19.54000 1.359000  21.02000 1.259000  -1.480000      1.852000  
1 1 1 21 12 20 o 22.95000 0.7600000 23.48000 0.9532000 22.42000 1.184000  1.061000       1.520000  
1 1 1 21 12 21 o 21.32000 0.8027000 20.28000 1.075000  22.37000 1.193000  -2.090000      1.605000  
1 1 1 21 12 22 o 33.53000 0.6369000 33.25000 0.8362000 33.82000 0.9609000 -0.5692000     1.274000  
1 1 1 21 12 23 o 12.21000 1.345000  12.55000 1.657000  11.86000 2.119000  0.6856000      2.690000  
1 1 1 21 12 24 o 10.15000 1.574000  11.38000 1.813000  8.925000 2.573000  2.453000       3.148000  
1 1 1 21 12 25 o 19.34000 1.131000  18.31000 1.850000  20.38000 1.302000  -2.071000      2.262000  
1 1 1 21 12 26 o 17.64000 1.240000  18.77000 1.890000  16.50000 1.606000  2.270000       2.480000  
1 1 1 21 12 27 o 23.40000 0.9782000 23.78000 1.538000  23.02000 1.209000  0.7518000      1.956000  
1 1 1 21 12 28 o 14.24000 2.395000  12.53000 4.413000  15.95000 1.863000  -3.418000      4.790000  
1 1 1 21 12 29 o 16.69000 2.303000  14.67000 4.337000  18.71000 1.552000  -4.043000      4.606000  
1 1 1 21 12 30 o 9.368000 2.489000  9.769000 4.114000  8.968000 2.801000  0.8003000      4.977000  
1 1 1 21 12 31 o 20.08000 2.040000  20.13000 3.783000  20.04000 1.525000  0.8633000E-01  4.079000  
1 1 1 21 12 32 o 13.30000 2.398000  11.51000 4.369000  15.09000 1.978000  -3.587000      4.796000  
1 1 1 21 12 33 o 10.46000 2.551000  11.47000 4.314000  9.451000 2.722000  2.020000       5.101000  
1 1 1 21 12 34 f 23.18000 1.822000  21.15000 3.473000  25.22000 1.101000  -4.075000      3.643000  
1 1 1 21 12 35 o 9.170000 2.452000  10.07000 4.157000  8.275000 2.600000  1.792000       4.904000  
1 1 1 21 12 36 o 9.910000 2.391000  9.859000 4.140000  9.961000 2.393000  -0.1022000     4.782000  
1 1 1 21 12 37 o 10.06000 2.199000  8.604000 3.860000  11.51000 2.109000  -2.907000      4.399000  
1 1 1 21 12 38 o 6.649000 2.187000  8.522000 3.766000  4.776000 2.226000  3.745000       4.375000  
1 1 1 21 12 39 o 10.86000 2.375000  11.15000 3.948000  10.56000 2.640000  0.5903000      4.750000  
1 1 1 21 12 40 o 7.850000 2.322000  8.755000 3.636000  6.945000 2.891000  1.810000       4.645000  
1 1 1 21 12 41 o 9.856000 3.902000  9.856000 3.902000  ?        ?         ?              ?         
1 1 1 21 13 0  o 35.95000 0.9680000 35.95000 0.9680000 35.95000 0.9680000 0.000000       0.000000  
1 1 1 21 13 1  o 37.00000 0.6822000 36.78000 0.9753000 37.23000 0.9542000 -0.4520000     1.364000  
1 1 1 21 13 2  o 31.43000 0.6934000 31.48000 1.061000  31.37000 0.8935000 0.1129000      1.387000  
1 1 1 21 13 3  o 25.19000 0.8304000 24.99000 1.329000  25.40000 0.9966000 -0.4164000     1.661000  
1 1 1 21 13 4  o 25.89000 0.8074000 25.76000 1.292000  26.02000 0.9693000 -0.2637000     1.615000  
1 1 1 21 13 5  o 34.50000 0.7455000 34.46000 1.155000  34.54000 0.9435000 -0.7853000E-01 1.491000  
1 1 1 21 13 6  o 46.55000 0.8071000 46.15000 1.131000  46.95000 1.152000  -0.7932000     1.614000  
1 1 1 21 13 7  o 11.93000 2.368000  ?        ?         11.93000 2.368000  ?              ?         
1 1 1 21 13 8  o 36.51000 0.7096000 36.54000 1.130000  36.48000 0.8585000 0.6197000E-01  1.419000  
1 1 1 21 13 9  o 14.22000 1.636000  13.49000 2.855000  14.96000 1.599000  -1.467000      3.273000  
1 1 1 21 13 10 f 10.67000 1.642000  9.157000 2.616000  12.18000 1.984000  -3.024000      3.283000  
1 1 1 21 13 11 o 10.64000 1.682000  10.80000 2.446000  10.47000 2.310000  0.3310000      3.364000  
1 1 1 21 13 12 o 27.87000 0.7306000 28.25000 1.081000  27.49000 0.9827000 0.7650000      1.461000  
1 1 1 21 13 13 f 11.58000 1.557000  12.56000 2.148000  10.61000 2.255000  1.951000       3.114000  
1 1 1 21 13 14 o 28.46000 0.7764000 28.43000 1.229000  28.48000 0.9489000 -0.4931000E-01 1.553000  
1 1 1 21 13 15 o 34.77000 0.7046000 35.06000 1.114000  34.48000 0.8633000 0.5821000      1.409000  
1 1 1 21 13 16 o 9.121000 1.709000  12.16000 2.399000  6.084000 2.435000  6.074000       3.419000  
1 1 1 21 13 17 o 24.92000 0.8251000 23.90000 1.315000  25.95000 0.9967000 -2.047000      1.650000  
1 1 1 21 13 18 o 17.87000 1.070000  19.22000 1.473000  16.53000 1.553000  2.693000       2.141000  
1 1 1 21 13 19 o 29.45000 0.6595000 28.52000 0.8636000 30.37000 0.9970000 -1.847000      1.319000  
1 1 1 21 13 20 f 11.10000 1.453000  10.77000 1.887000  11.43000 2.209000  -0.6543000     2.906000  
1 1 1 21 13 21 o 6.225000 1.717000  5.861000 2.304000  6.589000 2.545000  -0.7287000     3.434000  
1 1 1 21 13 22 o 28.46000 0.6730000 27.81000 0.8709000 29.11000 1.026000  -1.296000      1.346000  
1 1 1 21 13 23 o 24.15000 0.7573000 23.94000 0.9840000 24.37000 1.151000  -0.4244000     1.515000  
1 1 1 21 13 24 o 6.417000 1.874000  6.499000 2.779000  6.336000 2.515000  0.1627000      3.748000  
1 1 1 21 13 25 o 16.77000 1.312000  15.68000 2.175000  17.85000 1.467000  -2.166000      2.624000  
1 1 1 21 13 26 o 18.30000 1.591000  16.68000 2.892000  19.92000 1.327000  -3.247000      3.182000  
1 1 1 21 13 27 o 15.45000 2.371000  13.15000 4.410000  17.76000 1.741000  -4.610000      4.741000  
1 1 1 21 13 28 o 9.872000 2.498000  10.01000 4.134000  9.737000 2.805000  0.2694000      4.996000  
1 1 1 21 13 29 o 12.11000 2.484000  11.39000 4.390000  12.84000 2.327000  -1.453000      4.969000  
1 1 1 21 13 30 o 29.57000 1.587000  27.88000 2.944000  31.25000 1.186000  -3.368000      3.174000  
1 1 1 21 13 31 o 6.547000 2.181000  7.839000 3.653000  5.255000 2.386000  2.584000       4.363000  
1 1 1 21 13 32 o 23.43000 1.810000  22.22000 3.378000  24.64000 1.303000  -2.421000      3.621000  
1 1 1 21 13 33 o 14.46000 2.380000  12.50000 4.422000  16.42000 1.763000  -3.915000      4.761000  
1 1 1 21 13 34 o 12.68000 2.367000  10.86000 4.312000  14.51000 1.953000  -3.648000      4.734000  
1 1 1 21 13 35 o 8.482000 2.356000  8.542000 3.846000  8.421000 2.722000  0.1206000      4.712000  
1 1 1 21 13 36 o 7.654000 2.364000  10.46000 4.160000  4.844000 2.246000  5.620000       4.727000  
1 1 1 21 13 37 o 23.15000 1.932000  18.52000 3.715000  27.78000 1.061000  -9.263000      3.864000  
1 1 1 21 13 38 o 7.088000 2.213000  7.901000 3.582000  6.274000 2.600000  1.627000       4.426000  
1 1 1 21 13 39 o 6.209000 2.039000  6.645000 3.157000  5.774000 2.583000  0.8712000      4.079000  
1 1 1 21 13 40 o 11.09000 2.260000  8.550000 3.653000  13.64000 2.664000  -5.090000      4.521000  
1 1 1 21 13 41 o 20.24000 1.841000  ?        ?         20.24000 1.841000  ?              ?         
1 1 1 21 14 0  o 30.99000 1.025000  30.99000 1.025000  30.99000 1.025000  0.000000       0.000000  
1 1 1 21 14 1  o 53.46000 0.7019000 53.62000 0.9830000 53.29000 1.002000  0.3261000      1.404000  
1 1 1 21 14 2  o 22.19000 1.227000  28.44000 1.304000  15.94000 2.079000  12.50000       2.454000  
1 1 1 21 14 3  o 11.55000 1.541000  12.60000 2.153000  10.51000 2.204000  2.083000       3.081000  
1 1 1 21 14 4  f 20.77000 0.9697000 19.82000 1.408000  21.73000 1.333000  -1.913000      1.939000  
1 1 1 21 14 5  o 26.26000 0.8151000 26.15000 1.290000  26.37000 0.9966000 -0.2160000     1.630000  
1 1 1 21 14 6  o 22.65000 0.8967000 23.68000 1.367000  21.62000 1.161000  2.059000       1.793000  
1 1 1 21 14 7  o 28.97000 0.7819000 28.25000 1.248000  29.70000 0.9418000 -1.452000      1.564000  
1 1 1 21 14 8  o 23.15000 0.9455000 22.65000 1.447000  23.64000 1.218000  -0.9986000     1.891000  
1 1 1 21 14 9  o 29.27000 0.8101000 29.45000 1.236000  29.09000 1.048000  0.3637000      1.620000  
1 1 1 21 14 10 o 29.84000 0.7619000 30.28000 1.200000  29.41000 0.9390000 0.8724000      1.524000  
1 1 1 21 14 11 o 22.84000 0.9030000 22.75000 1.429000  22.92000 1.104000  -0.1710000     1.806000  
1 1 1 21 14 12 o 10.22000 2.198000  10.23000 3.753000  10.21000 2.289000  0.2792000E-01  4.396000  
1 1 1 21 14 13 o 25.65000 0.8255000 26.01000 1.297000  25.28000 1.021000  0.7366000      1.651000  
1 1 1 21 14 14 o 28.91000 0.7569000 28.77000 1.191000  29.05000 0.9344000 -0.2755000     1.514000  
1 1 1 21 14 15 o 12.99000 1.443000  14.09000 2.066000  11.90000 2.014000  2.186000       2.885000  
1 1 1 21 14 16 o 6.653000 1.858000  7.220000 2.748000  6.086000 2.500000  1.134000       3.716000  
1 1 1 21 14 17 o 21.70000 0.8232000 21.49000 1.093000  21.92000 1.231000  -0.4227000     1.646000  
1 1 1 21 14 18 o 21.27000 0.8202000 21.25000 1.033000  21.28000 1.274000  -0.2270000E-01 1.640000  
1 1 1 21 14 19 o 8.671000 1.739000  8.554000 2.285000  8.789000 2.621000  -0.2349000     3.477000  
1 1 1 21 14 20 o 17.81000 0.9514000 16.98000 1.281000  18.65000 1.407000  -1.672000      1.903000  
1 1 1 21 14 21 f 20.74000 0.8425000 20.55000 1.092000  20.94000 1.283000  -0.3876000     1.685000  
1 1 1 21 14 22 o 11.26000 1.538000  11.80000 2.003000  10.72000 2.336000  1.087000       3.077000  
1 1 1 21 14 23 o 17.43000 1.246000  17.66000 1.979000  17.19000 1.516000  0.4673000      2.493000  
1 1 1 21 14 24 o 7.234000 1.904000  6.413000 2.762000  8.055000 2.621000  -1.642000      3.807000  
1 1 1 21 14 25 f 30.24000 1.391000  28.76000 2.598000  31.73000 0.9971000 -2.970000      2.783000  
1 1 1 21 14 26 o 7.507000 2.350000  9.090000 3.934000  5.925000 2.571000  3.165000       4.700000  
1 1 1 21 14 27 o 15.28000 2.218000  10.23000 4.159000  20.33000 1.544000  -10.11000      4.436000  
1 1 1 21 14 28 o 18.95000 2.346000  13.96000 4.478000  23.94000 1.399000  -9.988000      4.692000  
1 1 1 21 14 29 o 8.745000 2.265000  7.625000 3.594000  9.865000 2.757000  -2.240000      4.529000  
1 1 1 21 14 30 o 17.38000 2.304000  16.53000 4.312000  18.23000 1.628000  -1.704000      4.609000  
1 1 1 21 14 31 o 10.08000 2.321000  9.006000 3.936000  11.15000 2.460000  -2.147000      4.642000  
1 1 1 21 14 32 o 8.427000 2.406000  9.083000 3.977000  7.771000 2.710000  1.312000       4.813000  
1 1 1 21 14 33 o 15.63000 2.392000  13.17000 4.511000  18.08000 1.591000  -4.905000      4.784000  
1 1 1 21 14 34 o 9.789000 2.226000  8.363000 3.747000  11.22000 2.406000  -2.853000      4.453000  
1 1 1 21 14 35 o 5.984000 2.053000  7.695000 3.557000  4.272000 2.053000  3.423000       4.107000  
1 1 1 21 14 36 o 11.10000 2.237000  9.023000 3.954000  13.17000 2.093000  -4.152000      4.474000  
1 1 1 21 14 37 o 7.385000 2.303000  8.459000 3.739000  6.312000 2.690000  2.147000       4.607000  
1 1 1 21 14 38 o 7.271000 2.279000  8.779000 3.767000  5.762000 2.565000  3.017000       4.557000  
1 1 1 21 14 39 o 13.22000 2.266000  10.60000 3.975000  15.84000 2.179000  -5.240000      4.533000  
1 1 1 21 14 40 o 6.502000 2.847000  ?        ?         6.502000 2.847000  ?              ?         
1 1 1 21 14 41 o 11.08000 3.261000  ?        ?         11.08000 3.261000  ?              ?         
1 1 1 21 15 0  o 21.10000 1.199000  21.10000 1.199000  21.10000 1.199000  0.000000       0.000000  
1 1 1 21 15 1  o 16.07000 1.195000  16.90000 1.466000  15.23000 1.886000  1.673000       2.389000  
1 1 1 21 15 2  o 18.74000 1.011000  17.50000 1.423000  19.99000 1.436000  -2.492000      2.022000  
1 1 1 21 15 3  o 26.81000 0.7542000 25.95000 1.152000  27.67000 0.9741000 -1.713000      1.508000  
1 1 1 21 15 4  o 20.90000 0.9026000 21.66000 1.316000  20.13000 1.235000  1.532000       1.805000  
1 1 1 21 15 5  o 27.08000 0.7538000 26.88000 1.139000  27.27000 0.9881000 -0.3935000     1.508000  
1 1 1 21 15 6  o 28.29000 0.7304000 28.28000 1.102000  28.29000 0.9590000 -0.5608000E-02 1.461000  
1 1 1 21 15 7  o 15.02000 1.226000  14.66000 1.881000  15.39000 1.574000  -0.7268000     2.453000  
1 1 1 21 15 8  o 57.80000 0.7470000 57.18000 1.205000  58.42000 0.8839000 -1.247000      1.494000  
1 1 1 21 15 9  o 24.38000 1.505000  ?        ?         24.38000 1.505000  ?              ?         
1 1 1 21 15 10 o 24.24000 0.8476000 24.25000 1.323000  24.23000 1.060000  0.2131000E-01  1.695000  
1 1 1 21 15 11 o 13.62000 1.903000  ?        ?         13.62000 1.903000  ?              ?         
1 1 1 21 15 12 o 31.69000 0.7413000 31.55000 1.167000  31.83000 0.9146000 -0.2800000     1.483000  
1 1 1 21 15 13 o 7.024000 1.832000  6.424000 2.646000  7.623000 2.535000  -1.199000      3.664000  
1 1 1 21 15 14 o 7.490000 1.827000  6.467000 2.679000  8.513000 2.484000  -2.047000      3.653000  
1 1 1 21 15 15 o 38.47000 1.052000  37.55000 1.884000  39.40000 0.9369000 -1.851000      2.104000  
1 1 1 21 15 16 o 21.81000 0.8306000 21.84000 1.073000  21.78000 1.268000  0.5716000E-01  1.661000  
1 1 1 21 15 17 o 5.023000 1.576000  5.034000 2.177000  5.012000 2.279000  0.2239000E-01  3.151000  
1 1 1 21 15 18 o 14.96000 1.123000  13.25000 1.602000  16.67000 1.574000  -3.420000      2.246000  
1 1 1 21 15 19 o 5.283000 1.622000  4.555000 2.077000  6.011000 2.492000  -1.457000      3.244000  
1 1 1 21 15 20 o 32.72000 0.6573000 32.46000 0.8689000 32.98000 0.9865000 -0.5248000     1.315000  
1 1 1 21 15 21 o 29.46000 0.8727000 28.54000 1.412000  30.38000 1.026000  -1.842000      1.745000  
1 1 1 21 15 22 o 12.07000 1.789000  10.29000 3.047000  13.86000 1.875000  -3.568000      3.578000  
1 1 1 21 15 23 o 10.92000 1.884000  10.84000 2.936000  10.99000 2.360000  -0.1518000     3.767000  
1 1 1 21 15 24 o 10.85000 2.533000  12.50000 4.328000  9.205000 2.634000  3.293000       5.066000  
1 1 1 21 15 25 o 10.89000 2.322000  9.375000 3.977000  12.41000 2.400000  -3.033000      4.645000  
1 1 1 21 15 26 f 16.98000 2.329000  13.36000 4.405000  20.61000 1.517000  -7.247000      4.659000  
1 1 1 21 15 27 o 21.57000 1.911000  20.96000 3.530000  22.19000 1.465000  -1.233000      3.822000  
1 1 1 21 15 28 o 18.22000 2.312000  16.25000 4.349000  20.20000 1.573000  -3.953000      4.624000  
1 1 1 21 15 29 o 26.84000 1.720000  24.28000 3.229000  29.40000 1.188000  -5.125000      3.441000  
1 1 1 21 15 30 o 26.08000 1.882000  22.24000 3.582000  29.91000 1.160000  -7.673000      3.765000  
1 1 1 21 15 31 o 27.34000 1.810000  24.02000 3.434000  30.66000 1.142000  -6.636000      3.619000  
1 1 1 21 15 32 o 7.890000 2.252000  7.716000 3.593000  8.065000 2.715000  -0.3487000     4.503000  
1 1 1 21 15 33 o 11.08000 2.381000  10.20000 4.180000  11.97000 2.283000  -1.762000      4.763000  
1 1 1 21 15 34 o 6.934000 2.252000  8.232000 3.767000  5.636000 2.470000  2.596000       4.505000  
1 1 1 21 15 35 o 9.906000 2.448000  8.806000 3.909000  11.01000 2.950000  -2.200000      4.897000  
1 1 1 21 15 36 f 9.476000 2.458000  9.196000 3.934000  9.756000 2.947000  -0.5597000     4.915000  
1 1 1 21 15 37 o 6.839000 2.143000  6.850000 3.254000  6.828000 2.789000  0.2139000E-01  4.286000  
1 1 1 21 15 38 o 24.65000 1.682000  ?        ?         24.65000 1.682000  ?              ?         
1 1 1 21 15 39 o 5.828000 2.672000  ?        ?         5.828000 2.672000  ?              ?         
1 1 1 21 15 40 o 16.30000 2.498000  ?        ?         16.30000 2.498000  ?              ?         
1 1 1 21 16 0  o 15.89000 1.530000  15.89000 1.530000  15.89000 1.530000  0.000000       0.000000  
1 1 1 21 16 1  o 9.927000 1.662000  11.12000 2.152000  8.736000 2.534000  2.382000       3.324000  
1 1 1 21 16 2  f 16.27000 1.139000  16.47000 1.700000  16.08000 1.515000  0.3965000      2.278000  
1 1 1 21 16 3  o 26.30000 0.7093000 26.68000 0.9806000 25.91000 1.025000  0.7707000      1.419000  
1 1 1 21 16 4  o 21.44000 0.8721000 21.03000 1.303000  21.86000 1.159000  -0.8312000     1.744000  
1 1 1 21 16 5  o 10.02000 1.759000  11.91000 2.278000  8.138000 2.681000  3.768000       3.519000  
1 1 1 21 16 6  o 20.48000 0.9095000 20.23000 1.383000  20.72000 1.182000  -0.4910000     1.819000  
1 1 1 21 16 7  f 25.45000 0.7728000 25.43000 1.169000  25.46000 1.011000  -0.3026000E-01 1.546000  
1 1 1 21 16 8  o 30.04000 0.7030000 29.03000 1.078000  31.05000 0.9027000 -2.022000      1.406000  
1 1 1 21 16 9  o 14.97000 1.209000  15.51000 1.764000  14.43000 1.655000  1.083000       2.419000  
1 1 1 21 16 10 o 29.69000 0.7156000 29.22000 1.089000  30.17000 0.9282000 -0.9479000     1.431000  
1 1 1 21 16 11 o 35.90000 0.6672000 35.08000 1.020000  36.71000 0.8597000 -1.637000      1.334000  
1 1 1 21 16 12 o 13.83000 1.328000  13.82000 1.973000  13.83000 1.777000  -0.1641000E-01 2.655000  
1 1 1 21 16 13 o 33.72000 0.6909000 33.23000 1.054000  34.21000 0.8939000 -0.9792000     1.382000  
1 1 1 21 16 14 o 16.51000 1.147000  16.27000 1.680000  16.74000 1.561000  -0.4727000     2.293000  
1 1 1 21 16 15 o 5.570000 1.659000  4.851000 2.138000  6.289000 2.537000  -1.438000      3.318000  
1 1 1 21 16 16 o 29.78000 0.6821000 29.95000 0.8825000 29.61000 1.040000  0.3352000      1.364000  
1 1 1 21 16 17 o 20.51000 0.8760000 21.16000 1.105000  19.85000 1.359000  1.309000       1.752000  
1 1 1 21 16 18 o 32.21000 0.7510000 31.60000 1.125000  32.83000 0.9949000 -1.226000      1.502000  
1 1 1 21 16 19 o 24.56000 0.7755000 23.91000 1.024000  25.22000 1.165000  -1.315000      1.551000  
1 1 1 21 16 20 o 9.686000 2.016000  10.58000 3.016000  8.795000 2.675000  1.781000       4.031000  
1 1 1 21 16 21 o 8.469000 1.955000  7.279000 2.962000  9.659000 2.553000  -2.380000      3.910000  
1 1 1 21 16 22 o 12.66000 1.755000  11.38000 2.960000  13.94000 1.887000  -2.557000      3.510000  
1 1 1 21 16 23 o 14.33000 2.426000  13.53000 4.407000  15.13000 2.032000  -1.601000      4.853000  
1 1 1 21 16 24 o 17.00000 2.333000  14.82000 4.375000  19.18000 1.623000  -4.364000      4.667000  
1 1 1 21 16 25 o 13.96000 2.449000  12.96000 4.479000  14.97000 1.980000  -2.018000      4.897000  
1 1 1 21 16 26 f 23.41000 1.959000  20.22000 3.694000  26.59000 1.306000  -6.366000      3.918000  
1 1 1 21 16 27 o 17.83000 2.341000  14.95000 4.403000  20.71000 1.592000  -5.767000      4.682000  
1 1 1 21 16 28 o 13.65000 2.439000  12.24000 4.432000  15.07000 2.039000  -2.829000      4.879000  
1 1 1 21 16 29 o 23.62000 2.035000  20.18000 3.885000  27.06000 1.214000  -6.876000      4.070000  
1 1 1 21 16 30 o 6.953000 2.247000  8.233000 3.765000  5.672000 2.454000  2.561000       4.494000  
1 1 1 21 16 31 o 23.14000 2.159000  18.33000 4.151000  27.95000 1.192000  -9.618000      4.318000  
1 1 1 21 16 32 o 25.86000 1.781000  22.85000 3.354000  28.87000 1.200000  -6.027000      3.562000  
1 1 1 21 16 33 o 19.29000 2.207000  17.56000 4.188000  21.03000 1.393000  -3.468000      4.414000  
1 1 1 21 16 34 o 10.30000 2.472000  9.169000 4.038000  11.44000 2.854000  -2.267000      4.945000  
1 1 1 21 16 35 o 8.303000 2.455000  10.44000 4.107000  6.165000 2.690000  4.276000       4.909000  
1 1 1 21 16 36 o 11.29000 2.903000  ?        ?         11.29000 2.903000  ?              ?         
1 1 1 21 16 37 o 9.126000 3.165000  ?        ?         9.126000 3.165000  ?              ?         
1 1 1 21 16 38 o 8.570000 3.124000  ?        ?         8.570000 3.124000  ?              ?         
1 1 1 21 16 39 o 5.269000 2.486000  ?        ?         5.269000 2.486000  ?              ?         
1 1 1 21 17 0  o 26.45000 1.060000  26.45000 1.060000  26.45000 1.060000  0.000000       0.000000  
1 1 1 21 17 1  o 18.44000 0.9658000 17.93000 1.398000  18.94000 1.333000  -1.004000      1.932000  
1 1 1 21 17 2  o 34.18000 0.6356000 33.80000 0.9095000 34.55000 0.8880000 -0.7467000     1.271000  
1 1 1 21 17 3  o 27.71000 0.6952000 27.13000 0.9954000 28.29000 0.9707000 -1.158000      1.390000  
1 1 1 21 17 4  o 18.33000 0.9474000 18.48000 1.322000  18.17000 1.357000  0.3113000      1.895000  
1 1 1 21 17 5  o 18.82000 0.9838000 19.30000 1.446000  18.35000 1.334000  0.9554000      1.968000  
1 1 1 21 17 6  o 14.91000 1.208000  14.76000 1.792000  15.05000 1.619000  -0.2834000     2.415000  
1 1 1 21 17 7  o 35.64000 0.6639000 35.81000 0.9974000 35.47000 0.8765000 0.3418000      1.328000  
1 1 1 21 17 8  o 22.23000 0.9157000 24.07000 1.233000  20.39000 1.354000  3.682000       1.831000  
1 1 1 21 17 9  o 25.24000 0.7898000 24.45000 1.209000  26.03000 1.017000  -1.573000      1.580000  
1 1 1 21 17 10 o 12.84000 1.419000  12.57000 2.172000  13.11000 1.826000  -0.5381000     2.837000  
1 1 1 21 17 11 o 10.98000 1.640000  10.57000 2.511000  11.40000 2.112000  -0.8309000     3.281000  
1 1 1 21 17 12 o 11.39000 1.657000  12.06000 2.235000  10.71000 2.447000  1.356000       3.315000  
1 1 1 21 17 13 o 14.54000 1.202000  14.80000 1.495000  14.28000 1.882000  0.5166000      2.403000  
1 1 1 21 17 14 o 5.836000 1.702000  5.179000 2.235000  6.492000 2.568000  -1.313000      3.405000  
1 1 1 21 17 15 o 15.38000 1.115000  13.79000 1.610000  16.98000 1.542000  -3.183000      2.229000  
1 1 1 21 17 16 o 20.72000 0.8614000 20.47000 1.120000  20.97000 1.309000  -0.4974000     1.723000  
1 1 1 21 17 17 o 5.559000 1.661000  4.541000 2.071000  6.578000 2.598000  -2.038000      3.322000  
1 1 1 21 17 18 o 22.41000 0.8445000 23.10000 1.152000  21.71000 1.235000  1.390000       1.689000  
1 1 1 21 17 19 o 17.44000 1.282000  17.04000 2.108000  17.83000 1.458000  -0.7913000     2.563000  
1 1 1 21 17 20 f 8.466000 1.893000  6.703000 2.865000  10.23000 2.475000  -3.528000      3.786000  
1 1 1 21 17 21 o 13.10000 2.363000  11.61000 4.357000  14.58000 1.830000  -2.963000      4.726000  
1 1 1 21 17 22 o 15.31000 2.384000  12.67000 4.442000  17.95000 1.733000  -5.278000      4.768000  
1 1 1 21 17 23 o 8.720000 2.410000  8.754000 3.885000  8.685000 2.852000  0.6925000E-01  4.820000  
1 1 1 21 17 24 o 23.72000 1.812000  22.39000 3.362000  25.06000 1.354000  -2.671000      3.625000  
1 1 1 21 17 25 o 12.57000 2.473000  11.64000 4.363000  13.51000 2.332000  -1.868000      4.947000  
1 1 1 21 17 26 o 15.54000 2.319000  14.55000 4.281000  16.54000 1.783000  -1.985000      4.638000  
1 1 1 21 17 27 o 14.07000 2.292000  10.98000 4.252000  17.16000 1.710000  -6.187000      4.583000  
1 1 1 21 17 28 o 8.495000 2.389000  8.847000 3.873000  8.143000 2.797000  0.7037000      4.777000  
1 1 1 21 17 29 o 9.222000 2.220000  7.801000 3.590000  10.64000 2.612000  -2.841000      4.440000  
1 1 1 21 17 30 o 8.994000 2.196000  7.516000 3.528000  10.47000 2.615000  -2.956000      4.392000  
1 1 1 21 17 31 o 19.23000 2.132000  18.72000 3.878000  19.75000 1.773000  -1.034000      4.264000  
1 1 1 21 17 32 o 9.337000 2.615000  11.53000 4.401000  7.143000 2.825000  4.388000       5.230000  
1 1 1 21 17 33 o 13.23000 2.247000  9.395000 4.043000  17.07000 1.963000  -7.670000      4.494000  
1 1 1 21 17 34 o 10.58000 3.105000  ?        ?         10.58000 3.105000  ?              ?         
1 1 1 21 17 35 o 6.842000 2.969000  ?        ?         6.842000 2.969000  ?              ?         
1 1 1 21 17 36 o 8.533000 3.069000  ?        ?         8.533000 3.069000  ?              ?         
1 1 1 21 17 37 o 9.823000 3.094000  ?        ?         9.823000 3.094000  ?              ?         
1 1 1 21 17 38 o 9.478000 3.134000  ?        ?         9.478000 3.134000  ?              ?         
1 1 1 21 18 0  o 55.90000 0.8953000 55.90000 0.8953000 55.90000 0.8953000 0.000000       0.000000  
1 1 1 21 18 1  o 27.42000 0.9588000 29.27000 1.248000  25.57000 1.456000  3.707000       1.918000  
1 1 1 21 18 2  o 15.48000 1.172000  14.23000 1.784000  16.73000 1.520000  -2.504000      2.344000  
1 1 1 21 18 3  o 29.71000 0.6909000 29.60000 0.9829000 29.81000 0.9711000 -0.2087000     1.382000  
1 1 1 21 18 4  o 19.76000 0.9135000 19.70000 1.285000  19.82000 1.298000  -0.1252000     1.827000  
1 1 1 21 18 5  o 26.47000 0.7205000 26.21000 1.022000  26.72000 1.016000  -0.5128000     1.441000  
1 1 1 21 18 6  o 11.56000 1.483000  12.14000 1.981000  10.98000 2.208000  1.157000       2.967000  
1 1 1 21 18 7  o 14.06000 1.213000  14.48000 1.665000  13.65000 1.764000  0.8378000      2.425000  
1 1 1 21 18 8  o 29.64000 0.7783000 29.04000 1.241000  30.24000 0.9390000 -1.200000      1.557000  
1 1 1 21 18 9  o 10.32000 1.715000  9.856000 2.589000  10.79000 2.250000  -0.9336000     3.430000  
1 1 1 21 18 10 o 15.69000 1.209000  16.97000 1.559000  14.41000 1.849000  2.559000       2.419000  
1 1 1 21 18 11 o 12.36000 1.669000  11.07000 2.432000  13.65000 2.287000  -2.584000      3.339000  
1 1 1 21 18 12 o 23.79000 0.7984000 23.58000 1.058000  24.00000 1.196000  -0.4236000     1.597000  
1 1 1 21 18 13 o 12.88000 1.399000  13.50000 1.690000  12.26000 2.230000  1.240000       2.798000  
1 1 1 21 18 14 o 30.11000 0.7047000 31.39000 0.9065000 28.83000 1.079000  2.558000       1.409000  
1 1 1 21 18 15 o 23.09000 0.8217000 22.21000 1.130000  23.97000 1.194000  -1.769000      1.643000  
1 1 1 21 18 16 o 15.70000 1.130000  16.15000 1.421000  15.26000 1.758000  0.8890000      2.261000  
1 1 1 21 18 17 o 14.28000 1.284000  13.42000 1.832000  15.13000 1.798000  -1.706000      2.567000  
1 1 1 21 18 18 o 11.30000 1.897000  11.03000 3.051000  11.57000 2.254000  -0.5438000     3.793000  
1 1 1 21 18 19 o 11.41000 1.897000  11.28000 3.037000  11.54000 2.275000  -0.2564000     3.795000  
1 1 1 21 18 20 o 21.80000 2.010000  20.08000 3.838000  23.52000 1.194000  -3.442000      4.019000  
1 1 1 21 18 21 o 12.02000 2.269000  9.201000 4.058000  14.84000 2.032000  -5.637000      4.538000  
1 1 1 21 18 22 o 14.77000 2.510000  15.30000 4.547000  14.25000 2.126000  1.053000       5.019000  
1 1 1 21 18 23 o 8.719000 2.455000  8.794000 3.983000  8.644000 2.873000  0.1495000      4.911000  
1 1 1 21 18 24 o 9.122000 2.388000  8.723000 3.856000  9.521000 2.816000  -0.7976000     4.775000  
1 1 1 21 18 25 o 13.03000 2.418000  13.11000 4.308000  12.96000 2.198000  0.1456000      4.836000  
1 1 1 21 18 26 o 8.895000 2.460000  10.33000 4.078000  7.459000 2.752000  2.872000       4.919000  
1 1 1 21 18 27 o 14.86000 2.315000  12.34000 4.282000  17.38000 1.759000  -5.033000      4.630000  
1 1 1 21 18 28 o 10.22000 2.421000  9.867000 4.069000  10.57000 2.626000  -0.7036000     4.843000  
1 1 1 21 18 29 o 7.006000 2.216000  7.173000 3.396000  6.840000 2.847000  0.3332000      4.432000  
1 1 1 21 18 30 o 24.87000 1.875000  21.76000 3.446000  27.99000 1.476000  -6.223000      3.749000  
1 1 1 21 18 31 o 7.064000 2.232000  7.333000 3.466000  6.794000 2.814000  0.5399000      4.465000  
1 1 1 21 18 32 o 6.364000 2.799000  ?        ?         6.364000 2.799000  ?              ?         
1 1 1 21 18 33 o 12.51000 3.016000  ?        ?         12.51000 3.016000  ?              ?         
1 1 1 21 18 34 o 10.52000 3.242000  ?        ?         10.52000 3.242000  ?              ?         
1 1 1 21 18 35 o 6.455000 2.844000  ?        ?         6.455000 2.844000  ?              ?         
1 1 1 21 18 36 o 9.142000 3.127000  ?        ?         9.142000 3.127000  ?              ?         
1 1 1 21 19 0  o 7.567000 3.202000  7.567000 3.202000  7.567000 3.202000  0.000000       0.000000  
1 1 1 21 19 1  o 25.67000 0.7534000 25.29000 1.077000  26.06000 1.054000  -0.7717000     1.507000  
1 1 1 21 19 2  o 23.52000 0.8054000 24.26000 1.114000  22.79000 1.163000  1.470000       1.611000  
1 1 1 21 19 3  o 16.33000 1.093000  15.88000 1.604000  16.78000 1.484000  -0.9058000     2.186000  
1 1 1 21 19 4  o 9.955000 1.726000  10.10000 2.403000  9.807000 2.478000  0.2961000      3.451000  
1 1 1 21 19 5  o 22.41000 0.8231000 22.26000 1.159000  22.56000 1.169000  -0.2996000     1.646000  
1 1 1 21 19 6  o 21.64000 0.8429000 21.85000 1.202000  21.42000 1.182000  0.4331000      1.686000  
1 1 1 21 19 7  o 21.35000 0.8528000 21.08000 1.214000  21.61000 1.198000  -0.5215000     1.706000  
1 1 1 21 19 8  o 19.37000 0.9241000 19.27000 1.294000  19.47000 1.320000  -0.2027000     1.848000  
1 1 1 21 19 9  o 14.03000 1.327000  13.25000 1.884000  14.81000 1.869000  -1.560000      2.654000  
1 1 1 21 19 10 o 19.46000 1.042000  19.30000 1.482000  19.62000 1.465000  -0.3197000     2.084000  
1 1 1 21 19 11 o 19.57000 1.114000  18.85000 1.734000  20.29000 1.398000  -1.442000      2.228000  
1 1 1 21 19 12 o 16.18000 1.104000  15.19000 1.533000  17.18000 1.590000  -1.993000      2.209000  
1 1 1 21 19 13 o 9.084000 1.771000  9.890000 2.289000  8.279000 2.702000  1.611000       3.541000  
1 1 1 21 19 14 o 25.35000 0.8413000 25.38000 1.004000  25.33000 1.350000  0.4773000E-01  1.683000  
1 1 1 21 19 15 o 21.89000 0.9105000 21.23000 1.301000  22.55000 1.274000  -1.317000      1.821000  
1 1 1 21 19 16 o 15.12000 1.540000  14.77000 2.543000  15.47000 1.736000  -0.7022000     3.079000  
1 1 1 21 19 17 o 14.98000 1.526000  16.69000 2.263000  13.26000 2.047000  3.432000       3.052000  
1 1 1 21 19 18 o 24.67000 1.019000  23.54000 1.697000  25.80000 1.127000  -2.261000      2.037000  
1 1 1 21 19 19 o 11.91000 2.464000  11.37000 4.424000  12.46000 2.171000  -1.097000      4.928000  
1 1 1 21 19 20 f 20.45000 2.109000  19.72000 3.932000  21.19000 1.529000  -1.471000      4.219000  
1 1 1 21 19 21 o 17.41000 2.410000  15.01000 4.546000  19.81000 1.598000  -4.800000      4.819000  
1 1 1 21 19 22 o 14.03000 2.376000  11.37000 4.413000  16.69000 1.761000  -5.324000      4.751000  
1 1 1 21 19 23 o 21.88000 1.915000  20.52000 3.588000  23.24000 1.337000  -2.720000      3.829000  
1 1 1 21 19 24 o 8.746000 2.276000  7.918000 3.644000  9.574000 2.726000  -1.656000      4.551000  
1 1 1 21 19 25 o 8.155000 2.436000  9.374000 4.037000  6.936000 2.728000  2.438000       4.872000  
1 1 1 21 19 26 o 13.69000 2.461000  12.99000 4.494000  14.39000 2.010000  -1.399000      4.923000  
1 1 1 21 19 27 f 8.068000 2.456000  9.594000 4.029000  6.542000 2.808000  3.052000       4.911000  
1 1 1 21 19 28 o 9.170000 2.588000  10.13000 4.125000  8.213000 3.125000  1.914000       5.176000  
1 1 1 21 19 29 o 17.42000 2.117000  ?        ?         17.42000 2.117000  ?              ?         
1 1 1 21 19 30 o 5.448000 2.544000  ?        ?         5.448000 2.544000  ?              ?         
1 1 1 21 19 31 o 6.343000 2.830000  ?        ?         6.343000 2.830000  ?              ?         
1 1 1 21 19 32 o 8.302000 3.167000  ?        ?         8.302000 3.167000  ?              ?         
1 1 1 21 19 33 o 26.25000 1.703000  ?        ?         26.25000 1.703000  ?              ?         
1 1 1 21 19 34 o 9.892000 3.297000  ?        ?         9.892000 3.297000  ?              ?         
1 1 1 21 19 35 o 9.797000 3.243000  ?        ?         9.797000 3.243000  ?              ?         
1 1 1 21 20 0  o 21.91000 1.233000  21.91000 1.233000  21.91000 1.233000  0.000000       0.000000  
1 1 1 21 20 1  o 26.67000 0.7495000 26.61000 1.060000  26.73000 1.059000  -0.1136000     1.499000  
1 1 1 21 20 2  o 20.57000 0.9060000 20.13000 1.315000  21.00000 1.246000  -0.8658000     1.812000  
1 1 1 21 20 3  o 22.23000 0.8510000 22.30000 1.206000  22.16000 1.201000  0.1368000      1.702000  
1 1 1 21 20 4  o 44.85000 0.6164000 44.38000 0.8815000 45.33000 0.8619000 -0.9486000     1.233000  
1 1 1 21 20 5  o 14.18000 1.684000  19.44000 1.365000  8.917000 3.079000  10.52000       3.368000  
1 1 1 21 20 6  f 27.29000 0.7257000 27.69000 1.022000  26.88000 1.031000  0.8026000      1.451000  
1 1 1 21 20 7  o 25.69000 0.8057000 25.65000 1.080000  25.73000 1.196000  -0.7874000E-01 1.611000  
1 1 1 21 20 8  o 9.423000 1.724000  7.557000 2.380000  11.29000 2.495000  -3.733000      3.448000  
1 1 1 21 20 9  o 10.81000 1.629000  11.45000 1.872000  10.16000 2.668000  1.293000       3.259000  
1 1 1 21 20 10 o 50.20000 0.6314000 50.10000 0.7873000 50.30000 0.9872000 -0.2034000     1.263000  
1 1 1 21 20 11 o 23.52000 0.8823000 22.09000 1.303000  24.95000 1.190000  -2.854000      1.765000  
1 1 1 21 20 12 f 20.45000 0.9029000 19.59000 1.234000  21.30000 1.318000  -1.703000      1.806000  
1 1 1 21 20 13 o 18.81000 1.058000  18.56000 1.529000  19.06000 1.462000  -0.5023000     2.115000  
1 1 1 21 20 14 o 12.56000 1.657000  14.12000 2.260000  10.99000 2.423000  3.129000       3.313000  
1 1 1 21 20 15 f 20.79000 1.226000  18.70000 2.113000  22.87000 1.244000  -4.171000      2.452000  
1 1 1 21 20 16 o 9.838000 2.095000  10.59000 3.218000  9.080000 2.684000  1.514000       4.191000  
1 1 1 21 20 17 o 21.30000 1.964000  21.53000 3.599000  21.07000 1.573000  0.4561000      3.928000  
1 1 1 21 20 18 o 10.22000 2.598000  10.66000 4.322000  9.771000 2.885000  0.8898000      5.197000  
1 1 1 21 20 19 o 7.863000 2.437000  9.523000 4.097000  6.203000 2.641000  3.320000       4.874000  
1 1 1 21 20 20 o 19.73000 2.078000  19.79000 3.865000  19.67000 1.524000  0.1159000      4.155000  
1 1 1 21 20 21 o 9.421000 2.586000  11.17000 4.348000  7.675000 2.802000  3.491000       5.172000  
1 1 1 21 20 22 o 16.65000 2.209000  17.66000 4.000000  15.63000 1.879000  2.036000       4.419000  
1 1 1 21 20 23 o 21.62000 1.959000  20.67000 3.651000  22.58000 1.420000  -1.917000      3.918000  
1 1 1 21 20 24 o 7.014000 2.227000  7.759000 3.611000  6.269000 2.608000  1.490000       4.455000  
1 1 1 21 20 25 o 8.656000 2.417000  8.176000 3.724000  9.135000 3.083000  -0.9590000     4.834000  
1 1 1 21 20 26 o 10.98000 2.645000  10.76000 4.255000  11.19000 3.144000  -0.4301000     5.290000  
1 1 1 21 20 27 o 20.39000 1.991000  ?        ?         20.39000 1.991000  ?              ?         
1 1 1 21 20 28 o 12.76000 3.085000  ?        ?         12.76000 3.085000  ?              ?         
1 1 1 21 20 29 o 19.99000 2.134000  ?        ?         19.99000 2.134000  ?              ?         
1 1 1 21 20 30 o 12.03000 3.127000  ?        ?         12.03000 3.127000  ?              ?         
1 1 1 21 20 31 o 34.63000 1.571000  ?        ?         34.63000 1.571000  ?              ?         
1 1 1 21 20 32 o 24.84000 1.873000  ?        ?         24.84000 1.873000  ?              ?         
1 1 1 21 21 0  o 26.86000 1.051000  26.86000 1.051000  26.86000 1.051000  0.000000       0.000000  
1 1 1 21 21 1  o 19.74000 0.9394000 19.53000 1.338000  19.95000 1.319000  -0.4232000     1.879000  
1 1 1 21 21 2  o 33.48000 0.6607000 32.99000 0.9423000 33.96000 0.9265000 -0.9695000     1.321000  
1 1 1 21 21 3  o 17.44000 1.042000  18.75000 1.377000  16.12000 1.566000  2.622000       2.085000  
1 1 1 21 21 4  o 18.30000 0.9920000 19.02000 1.340000  17.57000 1.463000  1.449000       1.984000  
1 1 1 21 21 5  o 23.00000 0.8741000 23.91000 1.143000  22.09000 1.323000  1.819000       1.748000  
1 1 1 21 21 6  o 21.09000 0.8717000 21.67000 1.048000  20.51000 1.393000  1.154000       1.743000  
1 1 1 21 21 7  o 21.04000 0.8757000 21.43000 1.058000  20.64000 1.396000  0.7901000      1.751000  
1 1 1 21 21 8  o 26.54000 0.7381000 25.84000 0.9347000 27.24000 1.143000  -1.406000      1.476000  
1 1 1 21 21 9  o 13.51000 1.304000  13.32000 1.610000  13.70000 2.053000  -0.3818000     2.609000  
1 1 1 21 21 10 o 4.976000 1.591000  4.189000 1.957000  5.764000 2.510000  -1.575000      3.183000  
1 1 1 21 21 11 o 18.99000 0.9433000 18.75000 1.189000  19.24000 1.465000  -0.4983000     1.887000  
1 1 1 21 21 12 o 22.86000 0.8586000 22.23000 1.163000  23.49000 1.263000  -1.256000      1.717000  
1 1 1 21 21 13 o 26.78000 0.7645000 27.30000 1.008000  26.26000 1.150000  1.043000       1.529000  
1 1 1 21 21 14 o 26.66000 0.9771000 27.24000 1.558000  26.08000 1.180000  1.164000       1.954000  
1 1 1 21 21 15 o 27.37000 0.9667000 26.85000 1.572000  27.89000 1.125000  -1.035000      1.933000  
1 1 1 21 21 16 o 9.354000 2.475000  9.911000 4.140000  8.796000 2.713000  1.115000       4.950000  
1 1 1 21 21 17 o 13.72000 2.367000  11.30000 4.343000  16.15000 1.881000  -4.850000      4.733000  
1 1 1 21 21 18 o 12.93000 2.311000  10.38000 4.206000  15.48000 1.916000  -5.105000      4.622000  
1 1 1 21 21 19 o 11.46000 2.618000  13.81000 4.441000  9.111000 2.773000  4.695000       5.235000  
1 1 1 21 21 20 o 10.56000 2.393000  9.286000 4.053000  11.83000 2.547000  -2.546000      4.787000  
1 1 1 21 21 21 o 7.093000 2.284000  8.216000 3.785000  5.970000 2.557000  2.246000       4.568000  
1 1 1 21 21 22 o 8.197000 2.531000  10.20000 4.249000  6.189000 2.751000  4.016000       5.062000  
1 1 1 21 21 23 o 7.699000 2.368000  7.777000 3.634000  7.622000 3.039000  0.1550000      4.737000  
1 1 1 21 21 24 o 8.518000 2.418000  7.776000 3.632000  9.260000 3.194000  -1.483000      4.837000  
1 1 1 21 21 25 o 16.75000 2.470000  ?        ?         16.75000 2.470000  ?              ?         
1 1 1 21 21 26 f 6.203000 2.825000  ?        ?         6.203000 2.825000  ?              ?         
1 1 1 21 21 27 o 9.318000 3.299000  ?        ?         9.318000 3.299000  ?              ?         
1 1 1 21 21 28 o 13.93000 2.999000  ?        ?         13.93000 2.999000  ?              ?         
1 1 1 21 21 29 o 20.43000 2.172000  ?        ?         20.43000 2.172000  ?              ?         
1 1 1 21 21 30 o 8.563000 3.287000  ?        ?         8.563000 3.287000  ?              ?         
1 1 1 21 22 0  o 5.239000 2.968000  5.239000 2.968000  5.239000 2.968000  0.000000       0.000000  
1 1 1 21 22 1  o 10.75000 1.662000  10.46000 2.421000  11.04000 2.278000  -0.5793000     3.325000  
1 1 1 21 22 2  o 12.10000 1.496000  12.79000 1.965000  11.41000 2.257000  1.381000       2.992000  
1 1 1 21 22 3  o 8.040000 1.887000  7.240000 2.604000  8.840000 2.731000  -1.599000      3.773000  
1 1 1 21 22 4  o 9.462000 1.745000  10.22000 2.131000  8.709000 2.763000  1.507000       3.490000  
1 1 1 21 22 5  o 23.91000 0.7989000 23.57000 1.012000  24.25000 1.236000  -0.6762000     1.598000  
1 1 1 21 22 6  o 6.517000 1.792000  6.637000 2.427000  6.396000 2.638000  0.2405000      3.584000  
1 1 1 21 22 7  o 17.08000 1.083000  17.59000 1.255000  16.56000 1.764000  1.022000       2.165000  
1 1 1 21 22 8  o 20.63000 0.9062000 20.96000 1.105000  20.30000 1.437000  0.6598000      1.812000  
1 1 1 21 22 9  o 22.51000 0.8430000 22.04000 1.068000  22.99000 1.305000  -0.9475000     1.686000  
1 1 1 21 22 10 o 14.71000 1.230000  14.58000 1.500000  14.84000 1.949000  -0.2619000     2.459000  
1 1 1 21 22 11 o 26.77000 0.7490000 26.83000 0.9820000 26.70000 1.131000  0.1300000      1.498000  
1 1 1 21 22 12 o 8.557000 1.966000  7.710000 2.872000  9.405000 2.686000  -1.696000      3.932000  
1 1 1 21 22 13 o 13.10000 1.592000  12.38000 2.476000  13.82000 2.001000  -1.440000      3.183000  
1 1 1 21 22 14 o 8.554000 2.082000  7.674000 3.238000  9.434000 2.617000  -1.760000      4.163000  
1 1 1 21 22 15 o 8.275000 2.109000  11.01000 3.474000  5.539000 2.394000  5.473000       4.219000  
1 1 1 21 22 16 o 7.271000 2.098000  7.166000 3.128000  7.376000 2.797000  -0.2104000     4.196000  
1 1 1 21 22 17 f 10.01000 2.360000  8.928000 3.884000  11.09000 2.684000  -2.158000      4.721000  
1 1 1 21 22 18 o 16.40000 2.326000  15.98000 4.257000  16.81000 1.875000  -0.8238000     4.651000  
1 1 1 21 22 19 o 16.16000 2.378000  14.64000 4.442000  17.68000 1.696000  -3.048000      4.755000  
1 1 1 21 22 20 o 11.50000 2.592000  10.26000 4.245000  12.74000 2.976000  -2.483000      5.184000  
1 1 1 21 22 21 f 6.107000 2.073000  6.522000 3.189000  5.692000 2.649000  0.8298000      4.145000  
1 1 1 21 22 22 o 11.69000 3.227000  ?        ?         11.69000 3.227000  ?              ?         
1 1 1 21 22 23 o 14.15000 2.935000  ?        ?         14.15000 2.935000  ?              ?         
1 1 1 21 22 24 o 7.986000 3.193000  ?        ?         7.986000 3.193000  ?              ?         
1 1 1 21 22 25 o 11.38000 3.333000  ?        ?         11.38000 3.333000  ?              ?         
1 1 1 21 22 26 o 11.27000 3.285000  ?        ?         11.27000 3.285000  ?              ?         
1 1 1 21 22 27 o 12.26000 3.269000  ?        ?         12.26000 3.269000  ?              ?         
1 1 1 21 22 28 o 16.93000 2.684000  ?        ?         16.93000 2.684000  ?              ?         
1 1 1 21 23 0  o 40.40000 0.9900000 40.40000 0.9900000 40.40000 0.9900000 0.000000       0.000000  
1 1 1 21 23 1  o 25.69000 0.9635000 23.52000 1.560000  27.85000 1.131000  -4.324000      1.927000  
1 1 1 21 23 2  o 12.72000 1.393000  12.28000 1.754000  13.17000 2.164000  -0.8859000     2.786000  
1 1 1 21 23 3  o 15.42000 1.147000  14.28000 1.530000  16.57000 1.708000  -2.295000      2.293000  
1 1 1 21 23 4  o 17.68000 1.018000  17.06000 1.311000  18.30000 1.559000  -1.243000      2.037000  
1 1 1 21 23 5  o 14.85000 1.229000  16.16000 1.378000  13.54000 2.035000  2.618000       2.458000  
1 1 1 21 23 6  f 5.282000 1.644000  4.730000 2.131000  5.835000 2.503000  -1.104000      3.287000  
1 1 1 21 23 7  o 11.65000 1.510000  11.27000 1.984000  12.03000 2.276000  -0.7540000     3.019000  
1 1 1 21 23 8  o 30.23000 0.7144000 30.51000 0.9332000 29.94000 1.082000  0.5714000      1.429000  
1 1 1 21 23 9  o 10.16000 1.724000  10.60000 2.218000  9.718000 2.640000  0.8771000      3.448000  
1 1 1 21 23 10 o 17.01000 1.052000  17.60000 1.348000  16.41000 1.615000  1.185000       2.104000  
1 1 1 21 23 11 o 19.69000 1.079000  20.52000 1.608000  18.87000 1.438000  1.652000       2.157000  
1 1 1 21 23 12 o 24.21000 1.197000  23.27000 2.104000  25.16000 1.144000  -1.889000      2.395000  
1 1 1 21 23 13 o 7.959000 2.164000  8.810000 3.435000  7.109000 2.634000  1.702000       4.329000  
1 1 1 21 23 14 o 19.41000 1.456000  19.78000 2.360000  19.03000 1.706000  0.7529000      2.912000  
1 1 1 21 23 15 o 32.55000 1.001000  31.74000 1.622000  33.35000 1.174000  -1.610000      2.002000  
1 1 1 21 23 16 o 26.05000 1.146000  25.49000 1.883000  26.62000 1.307000  -1.129000      2.292000  
1 1 1 21 23 17 f 16.81000 2.501000  14.03000 4.538000  19.59000 2.106000  -5.557000      5.002000  
1 1 1 21 23 18 o 8.709000 2.490000  8.127000 3.745000  9.292000 3.283000  -1.165000      4.980000  
1 1 1 21 23 19 o 9.521000 2.689000  10.96000 4.319000  8.087000 3.203000  2.869000       5.377000  
1 1 1 21 23 20 o 6.872000 3.015000  ?        ?         6.872000 3.015000  ?              ?         
1 1 1 21 23 21 o 10.32000 3.424000  ?        ?         10.32000 3.424000  ?              ?         
1 1 1 21 23 22 f 10.32000 3.359000  ?        ?         10.32000 3.359000  ?              ?         
1 1 1 21 23 23 f 7.359000 3.149000  ?        ?         7.359000 3.149000  ?              ?         
1 1 1 21 23 24 o 16.48000 2.780000  ?        ?         16.48000 2.780000  ?              ?         
1 1 1 21 23 25 o 10.15000 3.455000  ?        ?         10.15000 3.455000  ?              ?         
1 1 1 21 23 26 o 24.40000 1.962000  ?        ?         24.40000 1.962000  ?              ?         
1 1 1 21 24 0  o 24.63000 1.021000  24.63000 1.021000  24.63000 1.021000  0.000000       0.000000  
1 1 1 21 24 1  o 13.93000 1.197000  14.75000 1.600000  13.11000 1.780000  1.644000       2.393000  
1 1 1 21 24 2  o 24.67000 0.7913000 24.43000 1.041000  24.90000 1.192000  -0.4666000     1.583000  
1 1 1 21 24 3  o 10.15000 1.653000  11.31000 1.960000  8.986000 2.663000  2.328000       3.306000  
1 1 1 21 24 4  o 7.092000 1.727000  8.371000 2.404000  5.813000 2.480000  2.558000       3.453000  
1 1 1 21 24 5  o 6.320000 1.746000  5.303000 2.237000  7.336000 2.682000  -2.033000      3.492000  
1 1 1 21 24 6  o 6.430000 1.719000  4.915000 2.149000  7.944000 2.683000  -3.029000      3.438000  
1 1 1 21 24 7  o 5.882000 1.712000  5.011000 2.225000  6.754000 2.603000  -1.744000      3.425000  
1 1 1 21 24 8  f 7.437000 1.811000  7.786000 2.503000  7.088000 2.619000  0.6976000      3.623000  
1 1 1 21 24 9  o 6.207000 1.830000  6.052000 2.633000  6.363000 2.542000  -0.3105000     3.660000  
1 1 1 21 24 10 o 22.99000 0.9418000 22.77000 1.453000  23.22000 1.198000  -0.4464000     1.884000  
1 1 1 21 24 11 o 9.804000 2.211000  10.41000 3.560000  9.201000 2.622000  1.204000       4.422000  
1 1 1 21 24 12 o 8.769000 2.171000  8.600000 3.421000  8.937000 2.674000  -0.3375000     4.342000  
1 1 1 21 24 13 f 19.94000 1.387000  20.12000 2.257000  19.77000 1.612000  0.3531000      2.773000  
1 1 1 21 24 14 o 34.68000 1.106000  34.23000 1.550000  35.14000 1.579000  -0.9069000     2.213000  
1 1 1 21 24 15 o 12.03000 2.322000  10.82000 3.551000  13.24000 2.992000  -2.417000      4.644000  
1 1 1 21 24 16 o 7.062000 2.179000  7.584000 3.256000  6.540000 2.896000  1.044000       4.357000  
1 1 1 21 24 17 o 14.83000 2.827000  ?        ?         14.83000 2.827000  ?              ?         
1 1 1 21 24 18 o 14.55000 3.158000  ?        ?         14.55000 3.158000  ?              ?         
1 1 1 21 24 19 o 14.70000 3.084000  ?        ?         14.70000 3.084000  ?              ?         
1 1 1 21 24 20 o 12.29000 3.348000  ?        ?         12.29000 3.348000  ?              ?         
1 1 1 21 24 21 o 11.25000 3.466000  ?        ?         11.25000 3.466000  ?              ?         
1 1 1 21 24 22 f 16.46000 2.915000  ?        ?         16.46000 2.915000  ?              ?         
1 1 1 21 24 23 o 6.992000 3.096000  ?        ?         6.992000 3.096000  ?              ?         
1 1 1 21 25 0  o 7.986000 2.995000  7.986000 2.995000  7.986000 2.995000  0.000000       0.000000  
1 1 1 21 25 1  o 20.83000 0.8156000 21.07000 1.137000  20.60000 1.170000  0.4771000      1.631000  
1 1 1 21 25 2  o 9.870000 1.622000  9.723000 2.321000  10.02000 2.267000  -0.2926000     3.244000  
1 1 1 21 25 3  o 18.11000 0.9083000 19.03000 1.233000  17.20000 1.334000  1.837000       1.817000  
1 1 1 21 25 4  o 10.08000 1.677000  11.03000 2.066000  9.123000 2.642000  1.907000       3.354000  
1 1 1 21 25 5  o 19.28000 0.9761000 19.91000 1.324000  18.64000 1.435000  1.262000       1.952000  
1 1 1 21 25 6  o 5.827000 1.701000  6.236000 2.446000  5.417000 2.364000  0.8190000      3.402000  
1 1 1 21 25 7  f 6.623000 1.731000  5.229000 2.276000  8.016000 2.609000  -2.787000      3.462000  
1 1 1 21 25 8  o 9.053000 1.962000  9.284000 2.934000  8.822000 2.605000  0.4621000      3.924000  
1 1 1 21 25 9  o 11.64000 2.045000  10.45000 3.521000  12.83000 2.080000  -2.375000      4.090000  
1 1 1 21 25 10 o 14.45000 1.851000  13.36000 3.286000  15.55000 1.704000  -2.185000      3.701000  
1 1 1 21 25 11 o 11.98000 2.427000  12.65000 3.436000  11.31000 3.427000  1.338000       4.853000  
1 1 1 21 25 12 o 22.32000 1.491000  21.36000 2.236000  23.27000 1.972000  -1.902000      2.982000  
1 1 1 21 25 13 o 18.17000 1.795000  16.51000 2.812000  19.82000 2.231000  -3.311000      3.589000  
1 1 1 21 25 14 o 13.02000 2.522000  12.82000 3.949000  13.21000 3.140000  -0.3917000     5.045000  
1 1 1 21 25 15 o 6.745000 2.164000  6.302000 3.008000  7.188000 3.111000  -0.8853000     4.327000  
1 1 1 21 25 16 o 13.54000 2.468000  12.40000 3.876000  14.68000 3.055000  -2.277000      4.935000  
1 1 1 21 25 17 o 12.01000 3.366000  ?        ?         12.01000 3.366000  ?              ?         
1 1 1 21 25 18 o 12.79000 3.289000  ?        ?         12.79000 3.289000  ?              ?         
1 1 1 21 25 19 o 6.603000 2.992000  ?        ?         6.603000 2.992000  ?              ?         
1 1 1 21 25 20 o 12.87000 3.494000  ?        ?         12.87000 3.494000  ?              ?         
1 1 1 21 25 21 o 8.741000 3.418000  ?        ?         8.741000 3.418000  ?              ?         
1 1 1 21 26 0  o 11.18000 2.162000  11.18000 2.162000  11.18000 2.162000  0.000000       0.000000  
1 1 1 21 26 1  o 14.67000 1.112000  13.83000 1.653000  15.52000 1.487000  -1.685000      2.224000  
1 1 1 21 26 2  o 25.11000 0.7109000 24.70000 1.022000  25.53000 0.9881000 -0.8282000     1.422000  
1 1 1 21 26 3  o 17.35000 1.014000  18.28000 1.450000  16.42000 1.419000  1.851000       2.029000  
1 1 1 21 26 4  f 21.89000 0.8402000 21.34000 1.269000  22.43000 1.101000  -1.084000      1.680000  
1 1 1 21 26 5  o 26.97000 0.7241000 26.95000 1.083000  26.99000 0.9620000 -0.3676000E-01 1.448000  
1 1 1 21 26 6  o 9.047000 1.913000  8.065000 3.063000  10.03000 2.292000  -1.964000      3.826000  
1 1 1 21 26 7  o 8.117000 2.105000  7.117000 3.305000  9.116000 2.608000  -1.999000      4.210000  
1 1 1 21 26 8  o 5.770000 1.956000  6.398000 3.063000  5.142000 2.433000  1.256000       3.911000  
1 1 1 21 26 9  o 8.361000 2.263000  7.978000 3.329000  8.744000 3.065000  -0.7654000     4.525000  
1 1 1 21 26 10 o 23.54000 1.428000  23.39000 1.992000  23.70000 2.047000  -0.3028000     2.856000  
1 1 1 21 26 11 o 11.17000 2.572000  11.61000 3.874000  10.72000 3.386000  0.8836000      5.145000  
1 1 1 21 26 12 f 25.67000 1.522000  23.39000 2.394000  27.95000 1.880000  -4.564000      3.044000  
1 1 1 21 26 13 o 17.35000 2.051000  18.38000 2.856000  16.32000 2.943000  2.066000       4.101000  
1 1 1 21 26 14 o 13.54000 3.246000  ?        ?         13.54000 3.246000  ?              ?         
1 1 1 21 26 15 o 6.587000 2.954000  ?        ?         6.587000 2.954000  ?              ?         
1 1 1 21 26 16 o 12.19000 3.399000  ?        ?         12.19000 3.399000  ?              ?         
1 1 1 21 26 17 o 6.556000 2.990000  ?        ?         6.556000 2.990000  ?              ?         
1 1 1 21 26 18 o 14.05000 3.285000  ?        ?         14.05000 3.285000  ?              ?         
1 1 1 21 27 0  o 10.09000 2.426000  10.09000 2.426000  10.09000 2.426000  0.000000       0.000000  
1 1 1 21 27 1  o 8.159000 1.786000  9.035000 2.571000  7.283000 2.479000  1.752000       3.572000  
1 1 1 21 27 2  o 18.01000 0.9477000 17.69000 1.427000  18.33000 1.248000  -0.6364000     1.895000  
1 1 1 21 27 3  o 10.09000 1.632000  10.07000 2.389000  10.12000 2.223000  -0.4495000E-01 3.263000  
1 1 1 21 27 4  o 21.40000 0.8058000 21.79000 1.148000  21.02000 1.131000  0.7701000      1.612000  
1 1 1 21 27 5  o 8.415000 2.232000  8.474000 3.463000  8.356000 2.818000  0.1176000      4.465000  
1 1 1 21 27 6  o 15.49000 1.927000  16.08000 3.310000  14.89000 1.974000  1.189000       3.853000  
1 1 1 21 27 7  o 15.67000 1.859000  16.76000 3.180000  14.58000 1.928000  2.180000       3.719000  
1 1 1 21 27 8  o 10.39000 2.351000  9.698000 3.680000  11.09000 2.927000  -1.387000      4.702000  
1 1 1 21 27 9  o 22.65000 1.486000  21.27000 2.525000  24.03000 1.568000  -2.762000      2.972000  
1 1 1 21 27 10 o 13.94000 2.422000  13.57000 3.531000  14.30000 3.316000  -0.7236000     4.844000  
1 1 1 21 27 11 o 10.50000 2.555000  10.99000 3.728000  10.01000 3.494000  0.9848000      5.110000  
1 1 1 21 27 12 o 10.26000 2.409000  8.084000 3.438000  12.43000 3.376000  -4.343000      4.818000  
1 1 1 21 27 13 o 14.18000 3.141000  ?        ?         14.18000 3.141000  ?              ?         
1 1 1 21 27 14 o 8.082000 3.307000  ?        ?         8.082000 3.307000  ?              ?         
1 1 1 21 27 15 o 9.426000 3.411000  ?        ?         9.426000 3.411000  ?              ?         
1 1 1 21 28 0  o 8.025000 3.715000  8.025000 3.715000  8.025000 3.715000  0.000000       0.000000  
1 1 1 21 28 1  o 15.63000 1.610000  15.67000 2.266000  15.59000 2.286000  0.8064000E-01  3.219000  
1 1 1 21 28 2  o 12.53000 1.777000  13.24000 2.582000  11.82000 2.442000  1.423000       3.554000  
1 1 1 21 28 3  o 19.04000 1.641000  15.82000 2.984000  22.27000 1.365000  -6.443000      3.282000  
1 1 1 21 28 4  o 8.737000 2.226000  8.758000 3.448000  8.716000 2.817000  0.4184000E-01  4.453000  
1 1 1 21 28 5  o 20.04000 1.599000  17.34000 2.886000  22.75000 1.376000  -5.415000      3.197000  
1 1 1 21 28 6  o 9.628000 2.066000  6.481000 3.013000  12.78000 2.827000  -6.295000      4.132000  
1 1 1 21 28 7  o 8.461000 2.333000  9.023000 3.570000  7.900000 3.005000  1.123000       4.666000  
1 1 1 21 28 8  o 10.73000 2.365000  12.63000 3.607000  8.827000 3.061000  3.804000       4.731000  
1 1 1 21 28 9  o 22.28000 1.535000  19.88000 2.679000  24.68000 1.498000  -4.804000      3.070000  
1 1 1 21 28 10 o 8.432000 3.042000  ?        ?         8.432000 3.042000  ?              ?         
1 1 1 21 28 11 o 8.389000 2.973000  ?        ?         8.389000 2.973000  ?              ?         
1 1 1 21 28 12 o 5.459000 2.497000  ?        ?         5.459000 2.497000  ?              ?         
1 1 1 21 29 0  o 6.604000 3.612000  6.604000 3.612000  6.604000 3.612000  0.000000       0.000000  
1 1 1 21 29 1  o 13.52000 2.147000  10.27000 3.700000  16.77000 2.180000  -6.504000      4.294000  
1 1 1 21 29 2  o 10.93000 2.286000  13.22000 3.368000  8.642000 3.094000  4.581000       4.573000  
1 1 1 21 29 3  o 7.976000 2.262000  8.551000 3.392000  7.400000 2.992000  1.151000       4.523000  
1 1 1 21 29 4  o 7.129000 2.024000  6.489000 2.972000  7.770000 2.748000  -1.282000      4.048000  
1 1 1 21 29 5  o 6.776000 2.099000  7.268000 3.175000  6.284000 2.746000  0.9838000      4.198000  
1 1 1 21 29 6  o 9.557000 3.084000  ?        ?         9.557000 3.084000  ?              ?         
1 1 1 21 29 7  o 13.82000 3.773000  ?        ?         13.82000 3.773000  ?              ?         
1 1 1 21 29 8  o 7.562000 3.403000  ?        ?         7.562000 3.403000  ?              ?         
1 1 1 21 29 9  o 7.697000 3.453000  ?        ?         7.697000 3.453000  ?              ?         
1 1 1 22 0  0  o 63.77000 1.295000  63.77000 1.295000  63.77000 1.295000  0.000000       0.000000  
1 1 1 22 0  1  o 32.76000 1.267000  32.76000 1.267000  32.76000 1.267000  0.000000       0.000000  
1 1 1 22 0  2  o 22.04000 1.132000  22.04000 1.132000  22.04000 1.132000  0.000000       0.000000  
1 1 1 22 0  3  o 26.47000 0.9823000 26.47000 0.9823000 26.47000 0.9823000 0.000000       0.000000  
1 1 1 22 0  4  o 22.42000 1.135000  22.42000 1.135000  22.42000 1.135000  0.000000       0.000000  
1 1 1 22 0  5  o 14.27000 1.959000  14.27000 1.959000  14.27000 1.959000  0.000000       0.000000  
1 1 1 22 0  6  o 69.63000 0.9639000 69.63000 0.9639000 69.63000 0.9639000 0.000000       0.000000  
1 1 1 22 0  7  f 42.36000 1.158000  42.36000 1.158000  42.36000 1.158000  0.000000       0.000000  
1 1 1 22 0  8  o 36.34000 0.8666000 36.34000 0.8666000 36.34000 0.8666000 0.000000       0.000000  
1 1 1 22 0  9  o 44.71000 0.8402000 44.71000 0.8402000 44.71000 0.8402000 0.000000       0.000000  
1 1 1 22 0  10 o 9.394000 2.858000  9.394000 2.858000  9.394000 2.858000  0.000000       0.000000  
1 1 1 22 0  11 o 22.77000 1.117000  22.77000 1.117000  22.77000 1.117000  0.000000       0.000000  
1 1 1 22 0  12 o 8.596000 2.998000  8.596000 2.998000  8.596000 2.998000  0.000000       0.000000  
1 1 1 22 0  13 o 29.07000 0.9539000 29.07000 0.9539000 29.07000 0.9539000 0.000000       0.000000  
1 1 1 22 0  14 o 5.288000 2.939000  5.288000 2.939000  5.288000 2.939000  0.000000       0.000000  
1 1 1 22 0  15 o 23.63000 1.104000  23.63000 1.104000  23.63000 1.104000  0.000000       0.000000  
1 1 1 22 0  16 o 28.06000 1.004000  28.06000 1.004000  28.06000 1.004000  0.000000       0.000000  
1 1 1 22 0  17 o 34.40000 0.9019000 34.40000 0.9019000 34.40000 0.9019000 0.000000       0.000000  
1 1 1 22 0  18 o 13.87000 1.811000  13.87000 1.811000  13.87000 1.811000  0.000000       0.000000  
1 1 1 22 0  19 o 12.89000 2.027000  12.89000 2.027000  12.89000 2.027000  0.000000       0.000000  
1 1 1 22 0  20 o 8.962000 2.940000  8.962000 2.940000  8.962000 2.940000  0.000000       0.000000  
1 1 1 22 0  21 o 6.086000 3.097000  6.086000 3.097000  6.086000 3.097000  0.000000       0.000000  
1 1 1 22 0  22 o 14.52000 1.690000  14.52000 1.690000  14.52000 1.690000  0.000000       0.000000  
1 1 1 22 0  23 o 4.590000 2.823000  4.590000 2.823000  4.590000 2.823000  0.000000       0.000000  
1 1 1 22 0  24 o 31.61000 0.9552000 31.61000 0.9552000 31.61000 0.9552000 0.000000       0.000000  
1 1 1 22 0  25 o 18.99000 1.364000  18.99000 1.364000  18.99000 1.364000  0.000000       0.000000  
1 1 1 22 0  26 o 12.26000 2.343000  12.26000 2.343000  12.26000 2.343000  0.000000       0.000000  
1 1 1 22 0  27 o 3.921000 2.513000  3.921000 2.513000  3.921000 2.513000  0.000000       0.000000  
1 1 1 22 0  28 o 16.10000 1.523000  16.10000 1.523000  16.10000 1.523000  0.000000       0.000000  
1 1 1 22 0  29 f 13.28000 1.947000  13.28000 1.947000  13.28000 1.947000  0.000000       0.000000  
1 1 1 22 0  30 f 3.867000 2.545000  3.867000 2.545000  3.867000 2.545000  0.000000       0.000000  
1 1 1 22 0  31 o 6.121000 3.340000  6.121000 3.340000  6.121000 3.340000  0.000000       0.000000  
1 1 1 22 0  32 o 8.433000 3.842000  8.433000 3.842000  8.433000 3.842000  0.000000       0.000000  
1 1 1 22 0  33 o 17.13000 2.272000  17.13000 2.272000  17.13000 2.272000  0.000000       0.000000  
1 1 1 22 0  34 o 8.264000 4.164000  8.264000 4.164000  8.264000 4.164000  0.000000       0.000000  
1 1 1 22 1  0  o 17.17000 1.394000  17.17000 1.394000  17.17000 1.394000  0.000000       0.000000  
1 1 1 22 1  1  o 28.99000 0.6655000 28.51000 0.9425000 29.47000 0.9399000 -0.9586000     1.331000  
1 1 1 22 1  2  o 28.98000 0.7469000 29.01000 1.044000  28.96000 1.068000  0.5633000E-01  1.494000  
1 1 1 22 1  3  o 47.95000 0.6733000 47.71000 0.9522000 48.19000 0.9522000 -0.4749000     1.347000  
1 1 1 22 1  4  o 71.58000 0.6913000 71.99000 0.9822000 71.17000 0.9731000 0.8215000      1.383000  
1 1 1 22 1  5  o 11.89000 2.081000  12.94000 2.794000  10.84000 3.086000  2.096000       4.162000  
1 1 1 22 1  6  o 25.94000 0.7734000 26.75000 1.004000  25.13000 1.177000  1.619000       1.547000  
1 1 1 22 1  7  o 49.22000 0.5974000 48.86000 0.8448000 49.59000 0.8449000 -0.7272000     1.195000  
1 1 1 22 1  8  o 29.28000 0.7674000 30.97000 1.063000  27.60000 1.107000  3.366000       1.535000  
1 1 1 22 1  9  o 29.80000 0.6608000 29.62000 0.9445000 29.97000 0.9244000 -0.3518000     1.322000  
1 1 1 22 1  10 o 16.51000 1.029000  16.49000 1.468000  16.53000 1.443000  -0.3665000E-01 2.059000  
1 1 1 22 1  11 o 21.51000 0.8376000 21.35000 1.202000  21.68000 1.167000  -0.3316000     1.675000  
1 1 1 22 1  12 o 31.64000 0.6508000 31.76000 0.9213000 31.52000 0.9195000 0.2363000      1.302000  
1 1 1 22 1  13 o 49.96000 0.6082000 49.58000 0.8583000 50.34000 0.8621000 -0.7654000     1.216000  
1 1 1 22 1  14 o 34.24000 0.6379000 34.65000 0.8993000 33.83000 0.9050000 0.8204000      1.276000  
1 1 1 22 1  15 o 34.88000 0.6323000 34.98000 0.8945000 34.77000 0.8939000 0.2085000      1.265000  
1 1 1 22 1  16 o 32.44000 0.6486000 31.77000 0.9274000 33.11000 0.9069000 -1.340000      1.297000  
1 1 1 22 1  17 o 42.89000 0.6119000 43.06000 0.8674000 42.71000 0.8635000 0.3567000      1.224000  
1 1 1 22 1  18 o 34.17000 0.6535000 33.76000 0.9309000 34.58000 0.9176000 -0.8197000     1.307000  
1 1 1 22 1  19 o 13.79000 1.367000  16.41000 1.541000  11.16000 2.259000  5.254000       2.734000  
1 1 1 22 1  20 o 17.17000 1.074000  16.75000 1.490000  17.58000 1.548000  -0.8310000     2.149000  
1 1 1 22 1  21 o 5.571000 1.672000  5.567000 2.358000  5.575000 2.372000  -0.8488000E-02 3.344000  
1 1 1 22 1  22 o 5.625000 1.670000  5.177000 2.279000  6.072000 2.441000  -0.8945000     3.340000  
1 1 1 22 1  23 o 17.92000 0.9826000 17.94000 1.406000  17.90000 1.373000  0.3996000E-01  1.965000  
1 1 1 22 1  24 o 30.41000 0.7183000 30.23000 1.076000  30.59000 0.9518000 -0.3570000     1.437000  
1 1 1 22 1  25 o 22.44000 0.8646000 22.09000 1.306000  22.78000 1.133000  -0.6935000     1.729000  
1 1 1 22 1  26 f 27.86000 0.7142000 27.58000 1.013000  28.15000 1.008000  -0.5720000     1.428000  
1 1 1 22 1  27 o 23.64000 0.7990000 23.22000 1.164000  24.07000 1.095000  -0.8444000     1.598000  
1 1 1 22 1  28 o 8.767000 1.804000  10.27000 2.410000  7.268000 2.686000  2.997000       3.609000  
1 1 1 22 1  29 o 23.68000 0.8397000 23.25000 1.142000  24.12000 1.231000  -0.8693000     1.679000  
1 1 1 22 1  30 o 7.522000 1.930000  6.548000 2.740000  8.497000 2.719000  -1.949000      3.860000  
1 1 1 22 1  31 o 9.190000 2.133000  9.584000 3.144000  8.796000 2.885000  0.7882000      4.267000  
1 1 1 22 1  32 o 6.047000 1.896000  6.547000 2.853000  5.547000 2.499000  0.9996000      3.793000  
1 1 1 22 1  33 o 14.87000 2.002000  15.79000 2.463000  13.96000 3.158000  1.835000       4.005000  
1 1 1 22 1  34 o 5.880000 2.019000  6.347000 3.087000  5.413000 2.604000  0.9332000      4.038000  
1 1 1 22 2  0  o 17.50000 1.553000  17.50000 1.553000  17.50000 1.553000  0.000000       0.000000  
1 1 1 22 2  1  o 39.82000 0.5922000 39.32000 0.8397000 40.31000 0.8352000 -0.9884000     1.184000  
1 1 1 22 2  2  o 35.57000 0.6085000 35.92000 0.8518000 35.22000 0.8692000 0.7009000      1.217000  
1 1 1 22 2  3  o 39.39000 0.5973000 39.35000 0.8456000 39.43000 0.8437000 -0.7730000E-01 1.195000  
1 1 1 22 2  4  o 30.42000 0.7163000 31.58000 1.070000  29.27000 0.9523000 2.307000       1.433000  
1 1 1 22 2  5  o 46.16000 0.6685000 46.94000 0.9478000 45.39000 0.9430000 1.553000       1.337000  
1 1 1 22 2  6  o 52.34000 0.6035000 52.00000 0.8531000 52.68000 0.8538000 -0.6863000     1.207000  
1 1 1 22 2  7  o 31.79000 0.8239000 33.22000 0.8886000 30.36000 1.388000  2.858000       1.648000  
1 1 1 22 2  8  o 19.14000 0.9084000 19.71000 1.252000  18.57000 1.317000  1.138000       1.817000  
1 1 1 22 2  9  o 21.01000 0.8444000 21.72000 1.166000  20.29000 1.222000  1.434000       1.689000  
1 1 1 22 2  10 o 34.69000 0.6173000 34.65000 0.8840000 34.73000 0.8619000 -0.8338000E-01 1.235000  
1 1 1 22 2  11 o 11.34000 1.510000  11.91000 2.039000  10.78000 2.229000  1.128000       3.021000  
1 1 1 22 2  12 o 18.74000 0.9251000 19.38000 1.269000  18.10000 1.346000  1.282000       1.850000  
1 1 1 22 2  13 f 7.846000 1.808000  7.682000 2.573000  8.011000 2.540000  -0.3291000     3.615000  
1 1 1 22 2  14 o 10.12000 1.667000  9.688000 2.431000  10.55000 2.283000  -0.8609000     3.335000  
1 1 1 22 2  15 o 44.03000 0.5989000 43.32000 0.8559000 44.74000 0.8379000 -1.423000      1.198000  
1 1 1 22 2  16 o 41.06000 0.6114000 41.29000 0.8699000 40.83000 0.8592000 0.4641000      1.223000  
1 1 1 22 2  17 o 12.60000 1.454000  12.11000 2.153000  13.09000 1.953000  -0.9761000     2.907000  
1 1 1 22 2  18 o 63.81000 0.7135000 64.43000 0.9456000 63.18000 1.069000  1.248000       1.427000  
1 1 1 22 2  19 o 40.35000 0.6330000 40.31000 0.9025000 40.39000 0.8878000 -0.7220000E-01 1.266000  
1 1 1 22 2  20 o 22.00000 0.8430000 21.05000 1.242000  22.94000 1.140000  -1.888000      1.686000  
1 1 1 22 2  21 o 33.59000 0.6722000 33.89000 1.001000  33.29000 0.8974000 0.6039000      1.344000  
1 1 1 22 2  22 o 13.08000 1.361000  14.63000 1.712000  11.53000 2.118000  3.101000       2.723000  
1 1 1 22 2  23 o 20.39000 0.8826000 19.68000 1.290000  21.10000 1.204000  -1.412000      1.765000  
1 1 1 22 2  24 o 27.61000 0.7158000 26.88000 1.055000  28.35000 0.9676000 -1.471000      1.432000  
1 1 1 22 2  25 o 18.75000 0.9390000 18.60000 1.331000  18.91000 1.325000  -0.3112000     1.878000  
1 1 1 22 2  26 o 19.25000 0.9287000 19.13000 1.294000  19.36000 1.332000  -0.2302000     1.857000  
1 1 1 22 2  27 o 26.12000 0.7836000 25.64000 1.171000  26.60000 1.041000  -0.9523000     1.567000  
1 1 1 22 2  28 o 10.97000 1.699000  12.66000 2.122000  9.282000 2.653000  3.377000       3.397000  
1 1 1 22 2  29 o 28.46000 0.8179000 28.63000 1.192000  28.29000 1.120000  0.3343000      1.636000  
1 1 1 22 2  30 o 12.82000 1.688000  11.06000 2.697000  14.57000 2.031000  -3.511000      3.377000  
1 1 1 22 2  31 o 24.77000 1.214000  24.44000 1.530000  25.10000 1.884000  -0.6608000     2.427000  
1 1 1 22 2  32 o 8.053000 2.127000  8.185000 3.129000  7.922000 2.883000  0.2631000      4.255000  
1 1 1 22 2  33 o 22.53000 2.124000  18.01000 3.801000  27.04000 1.896000  -9.036000      4.248000  
1 1 1 22 2  34 o 8.911000 2.602000  10.79000 4.161000  7.036000 3.126000  3.750000       5.205000  
1 1 1 22 2  35 o 26.51000 1.988000  ?        ?         26.51000 1.988000  ?              ?         
1 1 1 22 3  0  o 64.31000 0.9211000 64.31000 0.9211000 64.31000 0.9211000 0.000000       0.000000  
1 1 1 22 3  1  o 23.44000 1.042000  21.02000 1.747000  25.86000 1.135000  -4.846000      2.083000  
1 1 1 22 3  2  o 21.02000 0.8450000 20.59000 1.225000  21.45000 1.164000  -0.8643000     1.690000  
1 1 1 22 3  3  o 34.18000 0.7945000 34.90000 0.9949000 33.47000 1.239000  1.429000       1.589000  
1 1 1 22 3  4  o 58.06000 0.6265000 58.67000 0.8902000 57.45000 0.8817000 1.227000       1.253000  
1 1 1 22 3  5  o 23.15000 1.154000  22.70000 1.653000  23.60000 1.610000  -0.9014000     2.308000  
1 1 1 22 3  6  o 16.83000 1.015000  16.90000 1.434000  16.76000 1.435000  0.1448000      2.029000  
1 1 1 22 3  7  o 16.01000 1.057000  15.86000 1.518000  16.17000 1.472000  -0.3087000     2.115000  
1 1 1 22 3  8  o 25.85000 0.7726000 24.80000 1.178000  26.91000 0.9994000 -2.109000      1.545000  
1 1 1 22 3  9  o 51.87000 0.6088000 51.77000 0.8682000 51.98000 0.8538000 -0.2016000     1.218000  
1 1 1 22 3  10 o 19.23000 0.9763000 20.25000 1.410000  18.22000 1.350000  2.034000       1.953000  
1 1 1 22 3  11 o 18.41000 0.9366000 18.42000 1.334000  18.40000 1.315000  0.2022000E-01  1.873000  
1 1 1 22 3  12 o 23.34000 0.7808000 23.27000 1.106000  23.41000 1.102000  -0.1427000     1.562000  
1 1 1 22 3  13 o 24.58000 0.7465000 24.17000 1.075000  24.98000 1.036000  -0.8094000     1.493000  
1 1 1 22 3  14 o 30.94000 0.6562000 31.36000 0.9304000 30.51000 0.9256000 0.8496000      1.312000  
1 1 1 22 3  15 o 43.30000 0.6033000 43.23000 0.8577000 43.36000 0.8487000 -0.1268000     1.207000  
1 1 1 22 3  16 o 19.44000 0.9838000 18.49000 1.389000  20.39000 1.394000  -1.906000      1.968000  
1 1 1 22 3  17 f 33.59000 0.6511000 32.86000 0.9366000 34.32000 0.9048000 -1.453000      1.302000  
1 1 1 22 3  18 o 36.43000 0.6332000 37.12000 0.9055000 35.75000 0.8854000 1.372000       1.266000  
1 1 1 22 3  19 o 5.322000 1.660000  5.028000 2.319000  5.616000 2.377000  -0.5882000     3.321000  
1 1 1 22 3  20 o 46.31000 0.6054000 47.02000 0.8745000 45.59000 0.8374000 1.436000       1.211000  
1 1 1 22 3  21 o 16.93000 1.043000  16.38000 1.560000  17.48000 1.384000  -1.098000      2.086000  
1 1 1 22 3  22 o 18.88000 0.9637000 17.48000 1.476000  20.28000 1.239000  -2.799000      1.927000  
1 1 1 22 3  23 o 47.96000 0.6163000 47.71000 0.8844000 48.21000 0.8586000 -0.5004000     1.233000  
1 1 1 22 3  24 o 32.31000 0.6618000 32.08000 0.9530000 32.54000 0.9186000 -0.4571000     1.324000  
1 1 1 22 3  25 o 13.07000 1.342000  14.29000 1.706000  11.86000 2.072000  2.428000       2.684000  
1 1 1 22 3  26 o 9.439000 1.805000  10.97000 2.506000  7.911000 2.597000  3.056000       3.609000  
1 1 1 22 3  27 o 23.77000 0.8480000 23.69000 1.267000  23.86000 1.128000  -0.1684000     1.696000  
1 1 1 22 3  28 o 10.94000 1.574000  10.77000 1.981000  11.10000 2.448000  -0.3264000     3.149000  
1 1 1 22 3  29 o 38.65000 1.270000  39.26000 2.127000  38.05000 1.388000  1.209000       2.540000  
1 1 1 22 3  30 o 9.997000 1.988000  9.280000 3.150000  10.72000 2.427000  -1.436000      3.977000  
1 1 1 22 3  31 o 16.41000 1.447000  14.95000 2.430000  17.86000 1.572000  -2.912000      2.894000  
1 1 1 22 3  32 o 13.49000 2.456000  11.30000 4.264000  15.69000 2.439000  -4.394000      4.912000  
1 1 1 22 3  33 o 25.57000 1.566000  27.23000 2.633000  23.91000 1.697000  3.321000       3.132000  
1 1 1 22 3  34 o 28.81000 1.603000  28.12000 2.586000  29.49000 1.893000  -1.374000      3.205000  
1 1 1 22 3  35 o 13.24000 2.735000  12.19000 4.289000  14.30000 3.394000  -2.117000      5.469000  
1 1 1 22 3  36 o 13.35000 3.614000  ?        ?         13.35000 3.614000  ?              ?         
1 1 1 22 4  0  o 18.88000 1.310000  18.88000 1.310000  18.88000 1.310000  0.000000       0.000000  
1 1 1 22 4  1  f 16.76000 1.151000  17.20000 1.604000  16.32000 1.651000  0.8799000      2.302000  
1 1 1 22 4  2  o 47.24000 0.5977000 47.51000 0.8453000 46.97000 0.8451000 0.5351000      1.195000  
1 1 1 22 4  3  o 29.99000 0.7059000 28.77000 1.063000  31.21000 0.9291000 -2.441000      1.412000  
1 1 1 22 4  4  o 34.15000 0.6230000 34.16000 0.8819000 34.14000 0.8803000 0.2460000E-01  1.246000  
1 1 1 22 4  5  o 27.42000 0.6977000 27.38000 0.9888000 27.46000 0.9845000 -0.7997000E-01 1.395000  
1 1 1 22 4  6  o 27.08000 0.7033000 28.45000 0.9767000 25.71000 1.012000  2.733000       1.407000  
1 1 1 22 4  7  o 27.44000 0.6988000 27.56000 0.9925000 27.33000 0.9839000 0.2358000      1.398000  
1 1 1 22 4  8  o 19.13000 0.9190000 20.18000 1.243000  18.07000 1.354000  2.113000       1.838000  
1 1 1 22 4  9  o 32.00000 0.6509000 31.80000 0.9196000 32.20000 0.9214000 -0.4032000     1.302000  
1 1 1 22 4  10 o 37.43000 0.6148000 38.30000 0.8671000 36.55000 0.8719000 1.751000       1.230000  
1 1 1 22 4  11 o 45.45000 0.6043000 45.77000 0.8597000 45.13000 0.8494000 0.6413000      1.209000  
1 1 1 22 4  12 f 51.10000 0.6106000 51.38000 0.8732000 50.82000 0.8538000 0.5597000      1.221000  
1 1 1 22 4  13 o 48.03000 0.6481000 48.57000 0.8593000 47.49000 0.9704000 1.079000       1.296000  
1 1 1 22 4  14 o 14.15000 1.242000  13.84000 1.805000  14.45000 1.707000  -0.6172000     2.484000  
1 1 1 22 4  15 o 8.273000 1.806000  8.773000 2.550000  7.773000 2.560000  0.9998000      3.613000  
1 1 1 22 4  16 f 53.78000 0.6208000 53.94000 0.8894000 53.61000 0.8663000 0.3253000      1.242000  
1 1 1 22 4  17 o 16.54000 1.142000  17.21000 1.652000  15.88000 1.576000  1.335000       2.283000  
1 1 1 22 4  18 o 41.73000 0.6077000 41.26000 0.8688000 42.20000 0.8499000 -0.9432000     1.215000  
1 1 1 22 4  19 o 30.10000 0.6746000 29.79000 0.9721000 30.41000 0.9355000 -0.6237000     1.349000  
1 1 1 22 4  20 o 8.410000 1.793000  8.171000 2.574000  8.648000 2.496000  -0.4763000     3.585000  
1 1 1 22 4  21 o 24.55000 0.7617000 23.50000 1.132000  25.61000 1.019000  -2.110000      1.523000  
1 1 1 22 4  22 o 28.26000 0.7011000 28.56000 1.004000  27.96000 0.9783000 0.5906000      1.402000  
1 1 1 22 4  23 o 24.66000 0.7768000 24.73000 1.112000  24.58000 1.084000  0.1485000      1.554000  
1 1 1 22 4  24 o 12.45000 1.508000  12.01000 2.295000  12.90000 1.956000  -0.8890000     3.016000  
1 1 1 22 4  25 o 12.92000 1.364000  13.05000 1.893000  12.79000 1.964000  0.2570000      2.728000  
1 1 1 22 4  26 o 14.92000 1.240000  14.70000 1.839000  15.14000 1.662000  -0.4423000     2.479000  
1 1 1 22 4  27 f 16.92000 1.478000  16.82000 1.708000  17.03000 2.413000  -0.2083000     2.957000  
1 1 1 22 4  28 o 29.71000 0.8584000 29.25000 1.336000  30.18000 1.078000  -0.9239000     1.717000  
1 1 1 22 4  29 o 30.22000 0.8466000 30.45000 1.314000  29.99000 1.068000  0.4589000      1.693000  
1 1 1 22 4  30 o 16.85000 1.398000  15.74000 2.334000  17.96000 1.537000  -2.216000      2.795000  
1 1 1 22 4  31 o 26.64000 1.693000  23.71000 3.151000  29.58000 1.237000  -5.874000      3.385000  
1 1 1 22 4  32 o 11.11000 2.169000  8.133000 3.728000  14.10000 2.218000  -5.962000      4.338000  
1 1 1 22 4  33 o 19.81000 2.146000  20.00000 3.786000  19.63000 2.020000  0.3754000      4.291000  
1 1 1 22 4  34 o 8.435000 2.504000  9.584000 4.002000  7.287000 3.011000  2.297000       5.008000  
1 1 1 22 4  35 o 16.68000 2.573000  15.22000 4.242000  18.15000 2.915000  -2.930000      5.147000  
1 1 1 22 4  36 o 9.223000 3.594000  ?        ?         9.223000 3.594000  ?              ?         
1 1 1 22 5  0  o 16.02000 1.554000  16.02000 1.554000  16.02000 1.554000  0.000000       0.000000  
1 1 1 22 5  1  o 26.58000 0.7172000 26.02000 1.032000  27.13000 0.9960000 -1.107000      1.434000  
1 1 1 22 5  2  o 12.65000 1.511000  11.83000 2.261000  13.47000 2.005000  -1.641000      3.023000  
1 1 1 22 5  3  o 50.60000 0.6439000 50.35000 0.9712000 50.85000 0.8457000 -0.4970000     1.288000  
1 1 1 22 5  4  o 43.81000 0.6763000 44.12000 0.9547000 43.50000 0.9582000 0.6223000      1.353000  
1 1 1 22 5  5  o 20.57000 0.8675000 21.22000 1.198000  19.92000 1.255000  1.302000       1.735000  
1 1 1 22 5  6  o 29.31000 0.6724000 30.06000 0.9367000 28.55000 0.9651000 1.504000       1.345000  
1 1 1 22 5  7  o 28.12000 0.6894000 28.12000 0.9742000 28.12000 0.9756000 -0.1532000E-02 1.379000  
1 1 1 22 5  8  o 16.11000 1.192000  16.52000 1.640000  15.69000 1.731000  0.8291000      2.384000  
1 1 1 22 5  9  o 56.45000 0.6219000 56.73000 0.8829000 56.18000 0.8761000 0.5508000      1.244000  
1 1 1 22 5  10 o 15.20000 1.634000  10.91000 2.893000  19.49000 1.520000  -8.578000      3.268000  
1 1 1 22 5  11 o 27.04000 0.7558000 27.21000 0.9989000 26.87000 1.135000  0.3420000      1.512000  
1 1 1 22 5  12 o 19.14000 0.9147000 19.94000 1.278000  18.34000 1.309000  1.605000       1.829000  
1 1 1 22 5  13 o 22.99000 0.7797000 23.94000 1.087000  22.05000 1.118000  1.890000       1.559000  
1 1 1 22 5  14 o 10.49000 1.676000  10.43000 2.468000  10.54000 2.268000  -0.1079000     3.352000  
1 1 1 22 5  15 o 31.29000 0.6928000 31.55000 1.034000  31.03000 0.9224000 0.5184000      1.386000  
1 1 1 22 5  16 o 34.45000 0.6373000 34.08000 0.9275000 34.82000 0.8744000 -0.7382000     1.275000  
1 1 1 22 5  17 o 22.41000 0.8382000 22.81000 1.204000  22.01000 1.167000  0.8015000      1.676000  
1 1 1 22 5  18 o 55.82000 0.6249000 55.39000 0.8939000 56.26000 0.8734000 -0.8686000     1.250000  
1 1 1 22 5  19 o 19.54000 0.9115000 19.71000 1.305000  19.37000 1.273000  0.3379000      1.823000  
1 1 1 22 5  20 o 22.62000 0.7998000 23.00000 1.140000  22.24000 1.122000  0.7654000      1.600000  
1 1 1 22 5  21 o 20.27000 0.8718000 21.55000 1.194000  18.99000 1.271000  2.561000       1.744000  
1 1 1 22 5  22 o 22.59000 0.8483000 21.97000 1.278000  23.21000 1.116000  -1.239000      1.697000  
1 1 1 22 5  23 o 22.80000 0.8083000 22.19000 1.167000  23.42000 1.119000  -1.229000      1.617000  
1 1 1 22 5  24 o 28.79000 0.7381000 29.32000 1.077000  28.26000 1.009000  1.060000       1.476000  
1 1 1 22 5  25 o 44.53000 0.7299000 44.46000 0.9930000 44.59000 1.070000  -0.1307000     1.460000  
1 1 1 22 5  26 o 5.928000 1.777000  5.994000 2.517000  5.863000 2.509000  0.1308000      3.554000  
1 1 1 22 5  27 o 14.36000 1.482000  12.23000 2.433000  16.49000 1.694000  -4.263000      2.964000  
1 1 1 22 5  28 o 10.44000 1.933000  10.61000 2.889000  10.27000 2.568000  0.3419000      3.865000  
1 1 1 22 5  29 o 6.914000 1.913000  8.343000 2.985000  5.486000 2.394000  2.857000       3.826000  
1 1 1 22 5  30 o 9.184000 2.086000  9.800000 3.055000  8.567000 2.841000  1.234000       4.171000  
1 1 1 22 5  31 o 11.81000 2.592000  12.74000 4.448000  10.88000 2.660000  1.869000       5.183000  
1 1 1 22 5  32 o 12.96000 2.567000  13.81000 4.472000  12.12000 2.522000  1.685000       5.134000  
1 1 1 22 5  33 o 15.47000 2.526000  13.64000 4.530000  17.30000 2.238000  -3.663000      5.053000  
1 1 1 22 5  34 o 10.38000 2.714000  12.01000 4.416000  8.756000 3.158000  3.255000       5.429000  
1 1 1 22 5  35 o 8.291000 2.528000  8.217000 3.712000  8.365000 3.435000  -0.1481000     5.057000  
1 1 1 22 5  36 o 8.565000 2.599000  9.916000 4.109000  7.215000 3.182000  2.701000       5.197000  
1 1 1 22 6  0  o 33.39000 0.9027000 33.39000 0.9027000 33.39000 0.9027000 0.000000       0.000000  
1 1 1 22 6  1  o 42.65000 0.6764000 42.16000 0.9589000 43.14000 0.9542000 -0.9824000     1.353000  
1 1 1 22 6  2  o 62.01000 0.6445000 62.33000 0.9146000 61.70000 0.9084000 0.6288000      1.289000  
1 1 1 22 6  3  o 28.16000 1.006000  28.33000 1.423000  27.99000 1.423000  0.3393000      2.013000  
1 1 1 22 6  4  o 14.47000 1.184000  14.21000 1.710000  14.73000 1.639000  -0.5137000     2.369000  
1 1 1 22 6  5  o 41.39000 0.5959000 41.51000 0.8401000 41.27000 0.8452000 0.2359000      1.192000  
1 1 1 22 6  6  o 19.13000 0.9967000 20.51000 1.426000  17.75000 1.393000  2.763000       1.993000  
1 1 1 22 6  7  o 44.87000 0.5973000 45.05000 0.8433000 44.69000 0.8461000 0.3649000      1.195000  
1 1 1 22 6  8  o 45.16000 0.6055000 45.54000 0.8573000 44.78000 0.8554000 0.7635000      1.211000  
1 1 1 22 6  9  o 19.12000 1.006000  18.18000 1.380000  20.05000 1.464000  -1.872000      2.012000  
1 1 1 22 6  10 o 34.86000 0.6285000 34.64000 0.9040000 35.08000 0.8734000 -0.4377000     1.257000  
1 1 1 22 6  11 o 36.89000 0.6170000 37.14000 0.8850000 36.64000 0.8600000 0.4980000      1.234000  
1 1 1 22 6  12 o 10.84000 1.638000  10.13000 2.547000  11.56000 2.060000  -1.428000      3.276000  
1 1 1 22 6  13 o 19.98000 0.8762000 19.22000 1.311000  20.74000 1.163000  -1.511000      1.752000  
1 1 1 22 6  14 o 23.46000 0.7774000 23.07000 1.139000  23.85000 1.059000  -0.7791000     1.555000  
1 1 1 22 6  15 o 21.04000 0.8519000 21.18000 1.213000  20.89000 1.197000  0.2987000      1.704000  
1 1 1 22 6  16 o 24.70000 0.7755000 25.69000 1.093000  23.70000 1.100000  1.991000       1.551000  
1 1 1 22 6  17 o 22.35000 0.8216000 22.29000 1.187000  22.40000 1.136000  -0.1119000     1.643000  
1 1 1 22 6  18 o 32.30000 0.6535000 32.25000 0.9460000 32.36000 0.9018000 -0.1131000     1.307000  
1 1 1 22 6  19 o 37.55000 0.6166000 37.12000 0.8986000 37.98000 0.8447000 -0.8573000     1.233000  
1 1 1 22 6  20 o 24.33000 0.8188000 23.97000 1.246000  24.69000 1.062000  -0.7139000     1.638000  
1 1 1 22 6  21 o 40.38000 0.6090000 40.80000 0.8779000 39.96000 0.8445000 0.8432000      1.218000  
1 1 1 22 6  22 o 23.00000 0.8013000 23.23000 1.141000  22.76000 1.125000  0.4732000      1.603000  
1 1 1 22 6  23 o 31.44000 0.7573000 30.60000 0.9731000 32.28000 1.161000  -1.675000      1.515000  
1 1 1 22 6  24 o 19.91000 0.9027000 19.85000 1.278000  19.98000 1.276000  -0.1266000     1.805000  
1 1 1 22 6  25 o 12.55000 1.564000  12.51000 2.173000  12.60000 2.251000  -0.8884000E-01 3.129000  
1 1 1 22 6  26 o 36.41000 0.7225000 36.11000 1.051000  36.72000 0.9911000 -0.6140000     1.445000  
1 1 1 22 6  27 o 12.18000 1.757000  10.67000 2.947000  13.69000 1.914000  -3.017000      3.514000  
1 1 1 22 6  28 o 10.02000 1.902000  8.787000 3.022000  11.26000 2.311000  -2.472000      3.804000  
1 1 1 22 6  29 o 12.14000 1.751000  11.71000 2.803000  12.58000 2.099000  -0.8677000     3.501000  
1 1 1 22 6  30 o 6.674000 2.103000  6.745000 3.251000  6.603000 2.670000  0.1418000      4.207000  
1 1 1 22 6  31 o 26.27000 1.710000  23.57000 3.187000  28.97000 1.240000  -5.394000      3.420000  
1 1 1 22 6  32 o 20.22000 2.106000  20.37000 3.919000  20.07000 1.545000  0.3015000      4.213000  
1 1 1 22 6  33 o 8.253000 2.301000  8.398000 3.821000  8.108000 2.564000  0.2906000      4.601000  
1 1 1 22 6  34 o 9.340000 2.364000  7.668000 3.586000  11.01000 3.082000  -3.345000      4.728000  
1 1 1 22 6  35 o 14.35000 2.530000  13.49000 4.409000  15.21000 2.484000  -1.719000      5.061000  
1 1 1 22 6  36 o 14.21000 2.730000  12.86000 4.282000  15.56000 3.387000  -2.705000      5.459000  
1 1 1 22 6  37 o 9.712000 3.723000  ?        ?         9.712000 3.723000  ?              ?         
1 1 1 22 7  0  o 6.844000 3.123000  6.844000 3.123000  6.844000 3.123000  0.000000       0.000000  
1 1 1 22 7  1  o 24.07000 0.7702000 24.58000 1.074000  23.55000 1.104000  1.025000       1.540000  
1 1 1 22 7  2  o 22.52000 0.9138000 23.26000 1.277000  21.78000 1.307000  1.488000       1.828000  
1 1 1 22 7  3  o 51.27000 0.6040000 51.40000 0.8568000 51.14000 0.8517000 0.2521000      1.208000  
1 1 1 22 7  4  o 8.184000 2.174000  8.474000 3.098000  7.894000 3.051000  0.5804000      4.348000  
1 1 1 22 7  5  o 17.16000 1.006000  16.72000 1.440000  17.60000 1.404000  -0.8796000     2.012000  
1 1 1 22 7  6  o 27.64000 0.7643000 28.35000 0.9724000 26.94000 1.180000  1.417000       1.529000  
1 1 1 22 7  7  o 17.88000 0.9750000 18.46000 1.338000  17.29000 1.418000  1.171000       1.950000  
1 1 1 22 7  8  o 27.17000 0.7047000 27.01000 0.9967000 27.34000 0.9964000 -0.3261000     1.409000  
1 1 1 22 7  9  o 49.48000 0.6068000 49.36000 0.8678000 49.60000 0.8483000 -0.2353000     1.214000  
1 1 1 22 7  10 o 23.28000 1.185000  23.45000 1.683000  23.11000 1.669000  0.3392000      2.370000  
1 1 1 22 7  11 o 26.47000 0.7111000 27.51000 0.9950000 25.43000 1.016000  2.083000       1.422000  
1 1 1 22 7  12 f 15.87000 1.081000  15.94000 1.544000  15.81000 1.513000  0.1279000      2.162000  
1 1 1 22 7  13 o 20.87000 0.8585000 21.23000 1.228000  20.52000 1.200000  0.7122000      1.717000  
1 1 1 22 7  14 o 28.26000 0.6996000 27.20000 1.035000  29.31000 0.9415000 -2.108000      1.399000  
1 1 1 22 7  15 o 19.44000 0.9189000 19.02000 1.337000  19.87000 1.261000  -0.8545000     1.838000  
1 1 1 22 7  16 o 19.74000 0.9072000 19.46000 1.320000  20.01000 1.245000  -0.5496000     1.814000  
1 1 1 22 7  17 o 36.97000 0.6595000 36.18000 1.006000  37.76000 0.8527000 -1.578000      1.319000  
1 1 1 22 7  18 o 19.65000 0.9632000 18.43000 1.525000  20.86000 1.176000  -2.435000      1.926000  
1 1 1 22 7  19 o 6.693000 1.779000  6.869000 2.556000  6.516000 2.475000  0.3523000      3.558000  
1 1 1 22 7  20 o 36.50000 0.6918000 36.82000 0.8816000 36.19000 1.066000  0.6321000      1.384000  
1 1 1 22 7  21 f 27.29000 0.7122000 27.22000 1.018000  27.35000 0.9963000 -0.1333000     1.424000  
1 1 1 22 7  22 o 15.29000 1.150000  14.10000 1.762000  16.49000 1.479000  -2.389000      2.301000  
1 1 1 22 7  23 o 39.06000 0.6595000 39.06000 1.001000  39.07000 0.8590000 -0.8766000E-02 1.319000  
1 1 1 22 7  24 o 28.44000 0.7175000 27.79000 1.039000  29.09000 0.9899000 -1.304000      1.435000  
1 1 1 22 7  25 o 40.35000 0.7035000 39.49000 1.027000  41.21000 0.9619000 -1.717000      1.407000  
1 1 1 22 7  26 o 5.807000 1.812000  6.674000 2.832000  4.940000 2.260000  1.734000       3.623000  
1 1 1 22 7  27 o 13.15000 1.644000  13.73000 2.495000  12.56000 2.142000  1.162000       3.288000  
1 1 1 22 7  28 f 24.20000 0.9613000 23.23000 1.531000  25.17000 1.163000  -1.942000      1.923000  
1 1 1 22 7  29 o 16.27000 2.278000  16.75000 4.143000  15.79000 1.895000  0.9588000      4.556000  
1 1 1 22 7  30 o 7.553000 2.253000  7.858000 3.566000  7.249000 2.755000  0.6083000      4.506000  
1 1 1 22 7  31 o 12.95000 2.434000  12.90000 4.302000  13.01000 2.280000  -0.1154000     4.869000  
1 1 1 22 7  32 o 7.092000 2.245000  7.769000 3.623000  6.415000 2.652000  1.354000       4.490000  
1 1 1 22 7  33 o 8.083000 2.403000  9.030000 3.952000  7.137000 2.735000  1.894000       4.806000  
1 1 1 22 7  34 o 15.92000 2.405000  17.83000 3.917000  14.01000 2.790000  3.822000       4.810000  
1 1 1 22 7  35 o 8.319000 2.492000  10.10000 4.070000  6.534000 2.876000  3.569000       4.984000  
1 1 1 22 7  36 o 9.897000 2.639000  11.88000 4.271000  7.910000 3.102000  3.975000       5.279000  
1 1 1 22 7  37 o 13.78000 2.795000  13.26000 4.290000  14.30000 3.584000  -1.041000      5.590000  
1 1 1 22 8  0  o 15.76000 1.562000  15.76000 1.562000  15.76000 1.562000  0.000000       0.000000  
1 1 1 22 8  1  o 38.06000 0.6074000 38.60000 0.8559000 37.53000 0.8619000 1.071000       1.215000  
1 1 1 22 8  2  o 40.54000 0.6028000 40.06000 0.8542000 41.01000 0.8506000 -0.9485000     1.206000  
1 1 1 22 8  3  o 25.02000 0.7654000 25.11000 1.065000  24.93000 1.099000  0.1882000      1.531000  
1 1 1 22 8  4  o 22.17000 0.9456000 21.04000 1.339000  23.30000 1.335000  -2.258000      1.891000  
1 1 1 22 8  5  o 47.12000 0.5997000 46.71000 0.8491000 47.53000 0.8470000 -0.8156000     1.199000  
1 1 1 22 8  6  f 25.02000 1.141000  19.71000 1.873000  30.34000 1.304000  -10.63000      2.282000  
1 1 1 22 8  7  o 12.21000 1.486000  13.78000 1.910000  10.64000 2.276000  3.143000       2.971000  
1 1 1 22 8  8  o 7.045000 1.792000  7.175000 2.534000  6.914000 2.534000  0.2618000      3.584000  
1 1 1 22 8  9  o 17.49000 0.9811000 17.75000 1.380000  17.23000 1.395000  0.5243000      1.962000  
1 1 1 22 8  10 o 28.60000 0.6784000 28.67000 0.9642000 28.52000 0.9545000 0.1513000      1.357000  
1 1 1 22 8  11 o 35.26000 0.6294000 34.95000 0.8977000 35.57000 0.8823000 -0.6246000     1.259000  
1 1 1 22 8  12 o 41.15000 0.6097000 41.12000 0.8742000 41.18000 0.8501000 -0.6302000E-01 1.219000  
1 1 1 22 8  13 o 30.20000 0.6798000 30.37000 0.9764000 30.03000 0.9460000 0.3356000      1.360000  
1 1 1 22 8  14 o 13.89000 1.255000  14.67000 1.695000  13.10000 1.850000  1.570000       2.509000  
1 1 1 22 8  15 o 10.92000 1.620000  11.12000 2.379000  10.71000 2.201000  0.4142000      3.241000  
1 1 1 22 8  16 o 18.57000 0.9179000 19.03000 1.282000  18.11000 1.314000  0.9121000      1.836000  
1 1 1 22 8  17 o 24.07000 0.7563000 23.65000 1.103000  24.50000 1.035000  -0.8527000     1.513000  
1 1 1 22 8  18 o 30.99000 0.7297000 30.91000 0.9400000 31.07000 1.116000  -0.1596000     1.459000  
1 1 1 22 8  19 o 23.75000 0.7682000 23.49000 1.117000  24.00000 1.055000  -0.5142000     1.536000  
1 1 1 22 8  20 o 24.11000 0.7542000 23.56000 1.118000  24.66000 1.012000  -1.100000      1.508000  
1 1 1 22 8  21 o 16.87000 1.048000  16.88000 1.569000  16.86000 1.389000  0.2443000E-01  2.096000  
1 1 1 22 8  22 o 26.04000 0.7645000 25.25000 1.163000  26.83000 0.9929000 -1.578000      1.529000  
1 1 1 22 8  23 o 45.77000 0.6576000 45.16000 1.000000  46.37000 0.8541000 -1.209000      1.315000  
1 1 1 22 8  24 o 15.43000 1.290000  15.27000 1.905000  15.58000 1.741000  -0.3122000     2.581000  
1 1 1 22 8  25 o 22.69000 1.011000  22.22000 1.597000  23.15000 1.241000  -0.9275000     2.022000  
1 1 1 22 8  26 o 36.44000 0.7988000 35.44000 1.262000  37.45000 0.9795000 -2.015000      1.598000  
1 1 1 22 8  27 o 28.17000 0.8869000 27.55000 1.404000  28.79000 1.084000  -1.239000      1.774000  
1 1 1 22 8  28 o 14.99000 2.330000  14.29000 4.230000  15.68000 1.954000  -1.397000      4.659000  
1 1 1 22 8  29 o 9.392000 2.348000  8.854000 3.825000  9.929000 2.725000  -1.075000      4.696000  
1 1 1 22 8  30 o 7.073000 2.276000  8.900000 3.870000  5.247000 2.395000  3.652000       4.551000  
1 1 1 22 8  31 o 15.76000 2.241000  18.15000 3.876000  13.38000 2.250000  4.769000       4.482000  
1 1 1 22 8  32 o 18.26000 2.248000  16.66000 4.210000  19.86000 1.578000  -3.200000      4.496000  
1 1 1 22 8  33 o 6.605000 2.198000  8.726000 3.835000  4.484000 2.149000  4.242000       4.396000  
1 1 1 22 8  34 o 10.70000 2.428000  10.75000 4.269000  10.64000 2.315000  0.1138000      4.857000  
1 1 1 22 8  35 o 10.15000 2.862000  11.70000 4.426000  8.596000 3.630000  3.101000       5.725000  
1 1 1 22 8  36 o 6.434000 2.154000  7.325000 3.434000  5.543000 2.600000  1.782000       4.307000  
1 1 1 22 8  37 o 26.28000 2.087000  19.52000 3.682000  33.04000 1.967000  -13.52000      4.175000  
1 1 1 22 9  0  o 21.09000 1.489000  21.09000 1.489000  21.09000 1.489000  0.000000       0.000000  
1 1 1 22 9  1  o 39.65000 0.6727000 39.59000 0.8615000 39.72000 1.033000  -0.1354000     1.345000  
1 1 1 22 9  2  o 19.09000 1.011000  17.67000 1.594000  20.51000 1.244000  -2.844000      2.022000  
1 1 1 22 9  3  o 49.32000 0.6046000 49.82000 0.8581000 48.82000 0.8518000 1.008000       1.209000  
1 1 1 22 9  4  o 23.73000 1.142000  19.09000 1.939000  28.36000 1.207000  -9.267000      2.284000  
1 1 1 22 9  5  o 15.89000 1.139000  16.10000 1.644000  15.69000 1.578000  0.4182000      2.278000  
1 1 1 22 9  6  o 12.31000 1.389000  12.26000 1.966000  12.36000 1.962000  -0.9817000E-01 2.777000  
1 1 1 22 9  7  o 18.38000 0.9339000 18.56000 1.308000  18.21000 1.334000  0.3472000      1.868000  
1 1 1 22 9  8  o 27.33000 0.6983000 27.41000 0.9815000 27.25000 0.9934000 0.1586000      1.397000  
1 1 1 22 9  9  o 15.05000 1.144000  14.76000 1.647000  15.34000 1.588000  -0.5871000     2.288000  
1 1 1 22 9  10 o 23.02000 0.7957000 21.76000 1.174000  24.28000 1.075000  -2.521000      1.591000  
1 1 1 22 9  11 o 22.95000 0.8022000 22.32000 1.176000  23.58000 1.092000  -1.263000      1.604000  
1 1 1 22 9  12 o 10.83000 1.623000  11.50000 2.210000  10.17000 2.378000  1.324000       3.246000  
1 1 1 22 9  13 o 13.65000 1.323000  13.80000 1.947000  13.51000 1.793000  0.2874000      2.646000  
1 1 1 22 9  14 o 7.626000 1.749000  6.403000 2.493000  8.848000 2.455000  -2.446000      3.499000  
1 1 1 22 9  15 o 35.84000 0.6169000 35.94000 0.8830000 35.73000 0.8616000 0.2115000      1.234000  
1 1 1 22 9  16 o 36.19000 0.6889000 36.16000 0.8982000 36.21000 1.045000  -0.5555000E-01 1.378000  
1 1 1 22 9  17 o 40.28000 0.6066000 40.49000 0.8756000 40.07000 0.8396000 0.4240000      1.213000  
1 1 1 22 9  18 o 28.08000 0.6923000 28.44000 0.9856000 27.72000 0.9723000 0.7158000      1.385000  
1 1 1 22 9  19 o 25.90000 0.7224000 26.51000 1.032000  25.29000 1.011000  1.224000       1.445000  
1 1 1 22 9  20 o 7.988000 1.786000  7.794000 2.547000  8.182000 2.504000  -0.3876000     3.572000  
1 1 1 22 9  21 o 25.73000 0.7235000 25.37000 1.048000  26.10000 0.9975000 -0.7369000     1.447000  
1 1 1 22 9  22 o 7.684000 1.705000  5.697000 2.463000  9.671000 2.359000  -3.974000      3.410000  
1 1 1 22 9  23 o 29.48000 0.8327000 29.07000 1.312000  29.90000 1.026000  -0.8343000     1.665000  
1 1 1 22 9  24 o 10.17000 1.930000  9.629000 2.984000  10.70000 2.448000  -1.076000      3.860000  
1 1 1 22 9  25 f 52.26000 0.7175000 51.88000 1.034000  52.64000 0.9947000 -0.7570000     1.435000  
1 1 1 22 9  26 o 21.60000 1.056000  21.12000 1.677000  22.08000 1.283000  -0.9594000     2.112000  
1 1 1 22 9  27 o 18.06000 2.230000  16.05000 4.185000  20.07000 1.541000  -4.017000      4.459000  
1 1 1 22 9  28 o 30.21000 1.471000  28.63000 2.704000  31.80000 1.158000  -3.167000      2.942000  
1 1 1 22 9  29 o 26.74000 1.685000  23.92000 3.140000  29.57000 1.222000  -5.647000      3.370000  
1 1 1 22 9  30 o 19.77000 1.926000  20.02000 3.520000  19.51000 1.565000  0.5092000      3.852000  
1 1 1 22 9  31 o 11.73000 2.321000  9.924000 4.096000  13.54000 2.184000  -3.619000      4.642000  
1 1 1 22 9  32 o 10.66000 2.417000  10.07000 4.133000  11.26000 2.506000  -1.188000      4.834000  
1 1 1 22 9  33 o 13.19000 2.350000  10.58000 4.318000  15.79000 1.858000  -5.204000      4.700000  
1 1 1 22 9  34 o 9.066000 2.282000  8.510000 3.859000  9.621000 2.437000  -1.111000      4.564000  
1 1 1 22 9  35 o 18.19000 2.367000  15.43000 4.350000  20.95000 1.865000  -5.525000      4.733000  
1 1 1 22 9  36 o 13.94000 2.830000  16.04000 4.139000  11.83000 3.859000  4.216000       5.659000  
1 1 1 22 9  37 o 8.370000 2.469000  8.658000 3.821000  8.083000 3.128000  0.5756000      4.938000  
1 1 1 22 9  38 o 17.68000 3.759000  17.68000 3.759000  ?        ?         ?              ?         
1 1 1 22 10 0  o 27.54000 1.009000  27.54000 1.009000  27.54000 1.009000  0.000000       0.000000  
1 1 1 22 10 1  o 38.57000 0.6950000 39.10000 1.005000  38.03000 0.9603000 1.073000       1.390000  
1 1 1 22 10 2  o 48.83000 0.7416000 48.20000 1.210000  49.47000 0.8582000 -1.265000      1.483000  
1 1 1 22 10 3  o 35.84000 0.7434000 35.58000 1.033000  36.09000 1.069000  -0.5018000     1.487000  
1 1 1 22 10 4  o 27.61000 0.7032000 27.73000 0.9910000 27.48000 0.9979000 0.2566000      1.406000  
1 1 1 22 10 5  f 37.89000 0.6124000 37.28000 0.8744000 38.50000 0.8576000 -1.217000      1.225000  
1 1 1 22 10 6  o 32.22000 0.6504000 32.39000 0.9259000 32.04000 0.9135000 0.3534000      1.301000  
1 1 1 22 10 7  o 31.67000 0.6498000 31.02000 0.9307000 32.33000 0.9069000 -1.312000      1.300000  
1 1 1 22 10 8  o 23.21000 0.7884000 24.12000 1.073000  22.30000 1.156000  1.819000       1.577000  
1 1 1 22 10 9  o 17.99000 0.9811000 18.11000 1.380000  17.88000 1.394000  0.2352000      1.962000  
1 1 1 22 10 10 f 21.37000 0.8903000 20.96000 1.333000  21.77000 1.181000  -0.8038000     1.781000  
1 1 1 22 10 11 o 14.22000 1.245000  15.55000 1.609000  12.89000 1.901000  2.660000       2.490000  
1 1 1 22 10 12 o 10.26000 1.632000  10.36000 2.293000  10.16000 2.324000  0.1946000      3.265000  
1 1 1 22 10 13 o 23.37000 0.8609000 23.19000 1.110000  23.54000 1.317000  -0.3522000     1.722000  
1 1 1 22 10 14 o 26.27000 0.7096000 26.33000 1.013000  26.22000 0.9938000 0.1081000      1.419000  
1 1 1 22 10 15 o 18.54000 0.9471000 17.53000 1.434000  19.56000 1.238000  -2.030000      1.894000  
1 1 1 22 10 16 o 54.65000 0.6209000 54.65000 0.8897000 54.64000 0.8664000 0.6157000E-02  1.242000  
1 1 1 22 10 17 o 25.10000 0.7544000 24.69000 1.097000  25.52000 1.036000  -0.8247000     1.509000  
1 1 1 22 10 18 o 8.426000 1.773000  7.965000 2.542000  8.888000 2.471000  -0.9233000     3.545000  
1 1 1 22 10 19 o 21.33000 0.8181000 22.02000 1.143000  20.64000 1.171000  1.378000       1.636000  
1 1 1 22 10 20 o 13.75000 1.221000  13.02000 1.837000  14.48000 1.609000  -1.462000      2.442000  
1 1 1 22 10 21 o 23.62000 0.7781000 23.92000 1.111000  23.33000 1.090000  0.5883000      1.556000  
1 1 1 22 10 22 f 46.55000 0.7743000 46.24000 1.219000  46.87000 0.9554000 -0.6232000     1.549000  
1 1 1 22 10 23 o 16.41000 1.418000  14.50000 2.420000  18.33000 1.481000  -3.832000      2.837000  
1 1 1 22 10 24 o 12.32000 1.752000  12.31000 2.735000  12.33000 2.191000  -0.2258000E-01 3.505000  
1 1 1 22 10 25 o 9.985000 1.974000  9.967000 3.012000  10.00000 2.552000  -0.3721000E-01 3.948000  
1 1 1 22 10 26 o 19.68000 2.258000  16.97000 4.281000  22.38000 1.437000  -5.404000      4.516000  
1 1 1 22 10 27 o 28.01000 1.605000  26.49000 2.969000  29.52000 1.220000  -3.028000      3.210000  
1 1 1 22 10 28 o 23.08000 1.923000  20.29000 3.619000  25.86000 1.299000  -5.572000      3.845000  
1 1 1 22 10 29 o 13.23000 2.459000  13.22000 4.368000  13.25000 2.261000  -0.2653000E-01 4.918000  
1 1 1 22 10 30 o 9.868000 2.339000  8.776000 3.898000  10.96000 2.586000  -2.184000      4.678000  
1 1 1 22 10 31 o 25.61000 1.741000  23.81000 3.260000  27.41000 1.223000  -3.598000      3.482000  
1 1 1 22 10 32 o 12.13000 2.327000  10.07000 4.172000  14.19000 2.061000  -4.122000      4.653000  
1 1 1 22 10 33 o 14.09000 2.427000  13.23000 4.449000  14.95000 1.942000  -1.723000      4.854000  
1 1 1 22 10 34 o 8.547000 2.443000  9.287000 4.022000  7.806000 2.773000  1.481000       4.885000  
1 1 1 22 10 35 o 36.24000 1.384000  33.12000 2.530000  39.37000 1.125000  -6.248000      2.769000  
1 1 1 22 10 36 o 10.30000 2.833000  9.709000 4.119000  10.89000 3.892000  -1.180000      5.666000  
1 1 1 22 10 37 o 26.89000 1.759000  22.61000 3.222000  31.16000 1.410000  -8.545000      3.517000  
1 1 1 22 10 38 o 10.60000 4.059000  10.60000 4.059000  ?        ?         ?              ?         
1 1 1 22 11 0  o 18.02000 1.406000  18.02000 1.406000  18.02000 1.406000  0.000000       0.000000  
1 1 1 22 11 1  o 16.99000 1.127000  16.84000 1.622000  17.13000 1.565000  -0.2935000     2.254000  
1 1 1 22 11 2  o 42.67000 0.6012000 42.91000 0.8501000 42.43000 0.8502000 0.4838000      1.202000  
1 1 1 22 11 3  o 21.60000 0.9446000 22.11000 1.310000  21.10000 1.361000  1.007000       1.889000  
1 1 1 22 11 4  o 18.36000 1.304000  16.91000 2.261000  19.81000 1.301000  -2.904000      2.608000  
1 1 1 22 11 5  o 38.24000 0.6190000 38.42000 0.8722000 38.05000 0.8785000 0.3683000      1.238000  
1 1 1 22 11 6  o 14.48000 1.236000  12.70000 1.975000  16.26000 1.487000  -3.562000      2.473000  
1 1 1 22 11 7  o 12.11000 1.443000  13.27000 1.871000  10.96000 2.197000  2.309000       2.885000  
1 1 1 22 11 8  o 7.918000 1.798000  9.773000 2.632000  6.062000 2.450000  3.711000       3.596000  
1 1 1 22 11 9  o 22.82000 0.7855000 22.42000 1.120000  23.22000 1.101000  -0.7989000     1.571000  
1 1 1 22 11 10 o 9.447000 1.730000  9.744000 2.413000  9.149000 2.478000  0.5942000      3.459000  
1 1 1 22 11 11 o 7.265000 1.828000  8.196000 2.517000  6.334000 2.652000  1.862000       3.656000  
1 1 1 22 11 12 o 6.181000 1.727000  5.978000 2.401000  6.385000 2.483000  -0.4074000     3.454000  
1 1 1 22 11 13 o 18.72000 0.9290000 18.65000 1.338000  18.79000 1.289000  -0.1408000     1.858000  
1 1 1 22 11 14 o 41.50000 0.6064000 41.47000 0.8704000 41.54000 0.8445000 -0.6085000E-01 1.213000  
1 1 1 22 11 15 f 27.08000 0.7106000 26.55000 1.034000  27.61000 0.9752000 -1.059000      1.421000  
1 1 1 22 11 16 o 12.47000 1.379000  12.37000 2.027000  12.56000 1.869000  -0.1876000     2.757000  
1 1 1 22 11 17 o 18.58000 0.9405000 19.36000 1.303000  17.81000 1.357000  1.552000       1.881000  
1 1 1 22 11 18 o 10.54000 1.592000  10.19000 2.296000  10.90000 2.206000  -0.7033000     3.184000  
1 1 1 22 11 19 o 23.66000 0.7620000 23.08000 1.116000  24.25000 1.038000  -1.165000      1.524000  
1 1 1 22 11 20 o 21.55000 0.8680000 21.60000 1.214000  21.49000 1.241000  0.1082000      1.736000  
1 1 1 22 11 21 o 19.36000 1.046000  18.92000 1.599000  19.80000 1.348000  -0.8807000     2.092000  
1 1 1 22 11 22 o 39.87000 0.7769000 39.65000 1.229000  40.09000 0.9512000 -0.4384000     1.554000  
1 1 1 22 11 23 o 7.529000 1.993000  7.338000 2.948000  7.720000 2.683000  -0.3821000     3.986000  
1 1 1 22 11 24 o 20.77000 1.118000  19.99000 1.824000  21.56000 1.293000  -1.566000      2.236000  
1 1 1 22 11 25 o 34.54000 1.369000  32.39000 2.492000  36.68000 1.133000  -4.290000      2.737000  
1 1 1 22 11 26 o 21.97000 2.105000  18.27000 3.998000  25.67000 1.323000  -7.400000      4.211000  
1 1 1 22 11 27 o 17.55000 2.329000  14.26000 4.402000  20.84000 1.525000  -6.580000      4.659000  
1 1 1 22 11 28 o 15.72000 2.391000  14.91000 4.418000  16.52000 1.829000  -1.615000      4.781000  
1 1 1 22 11 29 o 14.38000 2.459000  13.85000 4.480000  14.91000 2.030000  -1.064000      4.918000  
1 1 1 22 11 30 o 14.57000 2.371000  11.98000 4.408000  17.17000 1.746000  -5.193000      4.742000  
1 1 1 22 11 31 o 15.69000 2.247000  11.03000 4.239000  20.34000 1.491000  -9.307000      4.494000  
1 1 1 22 11 32 o 8.374000 2.437000  9.711000 4.041000  7.037000 2.726000  2.675000       4.874000  
1 1 1 22 11 33 o 28.66000 1.503000  26.64000 2.772000  30.69000 1.165000  -4.059000      3.007000  
1 1 1 22 11 34 o 12.35000 2.593000  13.89000 4.463000  10.81000 2.643000  3.085000       5.187000  
1 1 1 22 11 35 o 20.79000 2.116000  17.66000 3.998000  23.93000 1.386000  -6.269000      4.231000  
1 1 1 22 11 36 o 10.18000 2.653000  7.858000 3.586000  12.50000 3.911000  -4.638000      5.306000  
1 1 1 22 11 37 o 7.301000 2.143000  6.118000 2.952000  8.484000 3.106000  -2.367000      4.285000  
1 1 1 22 11 38 o 8.005000 2.356000  7.981000 3.491000  8.030000 3.163000  -0.4841000E-01 4.711000  
1 1 1 22 11 39 o 15.15000 3.688000  15.15000 3.688000  ?        ?         ?              ?         
1 1 1 22 12 0  o 26.17000 1.024000  26.17000 1.024000  26.17000 1.024000  0.000000       0.000000  
1 1 1 22 12 1  o 13.01000 1.323000  12.41000 1.957000  13.62000 1.780000  -1.209000      2.646000  
1 1 1 22 12 2  o 18.42000 0.9477000 18.19000 1.348000  18.64000 1.332000  -0.4518000     1.895000  
1 1 1 22 12 3  o 23.69000 0.8689000 22.30000 1.279000  25.08000 1.177000  -2.782000      1.738000  
1 1 1 22 12 4  o 33.45000 0.6714000 33.51000 0.9025000 33.40000 0.9944000 0.1054000      1.343000  
1 1 1 22 12 5  o 15.69000 1.170000  17.45000 1.552000  13.93000 1.752000  3.526000       2.341000  
1 1 1 22 12 6  o 6.283000 1.729000  5.384000 2.346000  7.181000 2.541000  -1.797000      3.458000  
1 1 1 22 12 7  o 8.478000 1.929000  8.982000 2.915000  7.975000 2.528000  1.007000       3.859000  
1 1 1 22 12 8  o 14.99000 1.288000  15.93000 1.529000  14.05000 2.073000  1.879000       2.576000  
1 1 1 22 12 9  o 19.23000 0.9000000 19.75000 1.259000  18.70000 1.286000  1.050000       1.800000  
1 1 1 22 12 10 o 22.63000 0.8004000 23.34000 1.115000  21.91000 1.149000  1.432000       1.601000  
1 1 1 22 12 11 o 7.064000 1.774000  6.220000 2.470000  7.909000 2.547000  -1.690000      3.548000  
1 1 1 22 12 12 o 7.657000 1.779000  6.726000 2.535000  8.589000 2.498000  -1.863000      3.559000  
1 1 1 22 12 13 o 35.99000 0.6158000 36.00000 0.8815000 35.98000 0.8600000 0.2039000E-01  1.232000  
1 1 1 22 12 14 o 13.85000 1.244000  14.07000 1.735000  13.63000 1.783000  0.4341000      2.488000  
1 1 1 22 12 15 o 26.35000 0.7312000 26.15000 1.052000  26.56000 1.016000  -0.4102000     1.462000  
1 1 1 22 12 16 o 38.08000 0.6202000 37.87000 0.8990000 38.29000 0.8547000 -0.4167000     1.240000  
1 1 1 22 12 17 o 27.73000 0.7144000 28.07000 1.015000  27.40000 1.005000  0.6695000      1.429000  
1 1 1 22 12 18 o 23.34000 0.7911000 22.89000 1.143000  23.79000 1.094000  -0.8904000     1.582000  
1 1 1 22 12 19 o 9.726000 1.809000  11.08000 2.427000  8.370000 2.684000  2.712000       3.618000  
1 1 1 22 12 20 o 30.19000 0.7680000 30.09000 1.139000  30.29000 1.031000  -0.2076000     1.536000  
1 1 1 22 12 21 o 10.27000 1.952000  10.41000 2.983000  10.13000 2.519000  0.2754000      3.904000  
1 1 1 22 12 22 o 13.11000 1.537000  13.42000 2.265000  12.79000 2.078000  0.6263000      3.074000  
1 1 1 22 12 23 o 20.06000 2.077000  18.01000 3.951000  22.11000 1.280000  -4.104000      4.153000  
1 1 1 22 12 24 o 24.12000 1.920000  20.42000 3.616000  27.82000 1.291000  -7.396000      3.840000  
1 1 1 22 12 25 o 13.06000 2.368000  11.03000 4.275000  15.09000 2.040000  -4.062000      4.737000  
1 1 1 22 12 26 o 18.13000 2.248000  17.00000 4.182000  19.26000 1.654000  -2.259000      4.497000  
1 1 1 22 12 27 o 28.73000 1.543000  27.94000 2.822000  29.53000 1.248000  -1.593000      3.085000  
1 1 1 22 12 28 o 29.46000 1.506000  28.81000 2.747000  30.12000 1.233000  -1.306000      3.011000  
1 1 1 22 12 29 o 15.94000 2.274000  11.40000 4.297000  20.48000 1.493000  -9.078000      4.549000  
1 1 1 22 12 30 o 12.40000 2.235000  9.785000 4.038000  15.02000 1.918000  -5.233000      4.471000  
1 1 1 22 12 31 o 17.27000 2.235000  13.78000 4.225000  20.76000 1.458000  -6.973000      4.470000  
1 1 1 22 12 32 o 10.36000 2.521000  11.36000 4.241000  9.358000 2.729000  1.997000       5.043000  
1 1 1 22 12 33 o 22.07000 2.067000  19.23000 3.924000  24.90000 1.300000  -5.671000      4.134000  
1 1 1 22 12 34 o 7.700000 2.322000  8.288000 3.759000  7.112000 2.728000  1.175000       4.644000  
1 1 1 22 12 35 o 8.351000 2.265000  7.869000 3.585000  8.832000 2.768000  -0.9632000     4.529000  
1 1 1 22 12 36 o 7.146000 2.320000  7.578000 3.428000  6.715000 3.127000  0.8632000      4.640000  
1 1 1 22 12 37 o 10.41000 2.688000  11.62000 3.855000  9.192000 3.747000  2.430000       5.376000  
1 1 1 22 12 38 o 11.44000 3.903000  11.44000 3.903000  ?        ?         ?              ?         
1 1 1 22 13 0  o 11.43000 2.337000  11.43000 2.337000  11.43000 2.337000  0.000000       0.000000  
1 1 1 22 13 1  o 27.23000 0.6990000 27.21000 0.9800000 27.25000 0.9971000 -0.3882000E-01 1.398000  
1 1 1 22 13 2  o 29.37000 0.7099000 29.38000 1.048000  29.35000 0.9575000 0.3080000E-01  1.420000  
1 1 1 22 13 3  o 28.84000 0.7159000 29.12000 1.067000  28.57000 0.9548000 0.5484000      1.432000  
1 1 1 22 13 4  o 16.61000 1.030000  17.12000 1.405000  16.09000 1.507000  1.025000       2.060000  
1 1 1 22 13 5  o 29.49000 0.6668000 30.17000 0.9283000 28.81000 0.9576000 1.363000       1.334000  
1 1 1 22 13 6  o 13.89000 1.466000  14.44000 1.630000  13.35000 2.438000  1.091000       2.933000  
1 1 1 22 13 7  o 19.42000 0.8986000 19.70000 1.264000  19.15000 1.278000  0.5474000      1.797000  
1 1 1 22 13 8  o 29.35000 0.6703000 28.91000 0.9600000 29.79000 0.9359000 -0.8805000     1.341000  
1 1 1 22 13 9  o 17.24000 1.046000  18.89000 1.369000  15.59000 1.581000  3.295000       2.091000  
1 1 1 22 13 10 o 39.29000 0.6896000 38.75000 1.085000  39.83000 0.8519000 -1.074000      1.379000  
1 1 1 22 13 11 o 25.07000 0.7554000 25.38000 1.080000  24.75000 1.056000  0.6309000      1.511000  
1 1 1 22 13 12 o 28.56000 0.6915000 27.32000 1.021000  29.80000 0.9323000 -2.485000      1.383000  
1 1 1 22 13 13 o 17.09000 1.028000  17.17000 1.469000  17.02000 1.438000  0.1482000      2.056000  
1 1 1 22 13 14 o 35.96000 0.6337000 36.30000 0.9092000 35.62000 0.8830000 0.6780000      1.267000  
1 1 1 22 13 15 f 33.13000 0.6597000 33.83000 0.9430000 32.43000 0.9227000 1.395000       1.319000  
1 1 1 22 13 16 o 25.80000 0.7512000 25.51000 1.086000  26.10000 1.038000  -0.5804000     1.502000  
1 1 1 22 13 17 o 7.967000 1.810000  7.550000 2.577000  8.383000 2.543000  -0.8335000     3.620000  
1 1 1 22 13 18 o 6.959000 1.813000  7.392000 2.550000  6.526000 2.576000  0.8664000      3.625000  
1 1 1 22 13 19 o 10.28000 1.906000  9.092000 3.028000  11.46000 2.316000  -2.372000      3.813000  
1 1 1 22 13 20 o 26.78000 0.8362000 26.58000 1.255000  26.98000 1.106000  -0.4012000     1.672000  
1 1 1 22 13 21 o 28.22000 0.8835000 27.37000 1.425000  29.07000 1.044000  -1.710000      1.767000  
1 1 1 22 13 22 f 11.09000 2.151000  12.83000 3.418000  9.339000 2.611000  3.495000       4.302000  
1 1 1 22 13 23 o 8.820000 2.461000  9.650000 4.021000  7.990000 2.838000  1.661000       4.922000  
1 1 1 22 13 24 o 21.92000 1.935000  19.07000 3.628000  24.77000 1.347000  -5.706000      3.870000  
1 1 1 22 13 25 o 8.513000 2.302000  7.766000 3.587000  9.260000 2.886000  -1.494000      4.604000  
1 1 1 22 13 26 o 28.10000 1.549000  26.82000 2.822000  29.39000 1.277000  -2.572000      3.098000  
1 1 1 22 13 27 o 6.222000 2.077000  6.831000 3.299000  5.613000 2.524000  1.218000       4.154000  
1 1 1 22 13 28 o 12.07000 2.466000  11.44000 4.300000  12.70000 2.414000  -1.267000      4.931000  
1 1 1 22 13 29 o 17.50000 2.195000  14.97000 4.115000  20.04000 1.531000  -5.073000      4.391000  
1 1 1 22 13 30 f 23.34000 1.858000  19.91000 3.492000  26.78000 1.271000  -6.863000      3.716000  
1 1 1 22 13 31 o 22.06000 1.977000  19.17000 3.721000  24.95000 1.334000  -5.781000      3.953000  
1 1 1 22 13 32 o 7.735000 2.215000  7.157000 3.411000  8.313000 2.825000  -1.156000      4.429000  
1 1 1 22 13 33 o 6.923000 2.143000  6.861000 3.320000  6.986000 2.711000  -0.1247000     4.286000  
1 1 1 22 13 34 o 24.10000 1.788000  22.02000 3.343000  26.18000 1.271000  -4.161000      3.576000  
1 1 1 22 13 35 o 7.268000 2.063000  6.242000 3.013000  8.294000 2.818000  -2.052000      4.126000  
1 1 1 22 13 36 o 8.384000 2.288000  8.087000 3.523000  8.681000 2.919000  -0.5940000     4.575000  
1 1 1 22 13 37 o 8.028000 3.518000  8.028000 3.518000  ?        ?         ?              ?         
1 1 1 22 14 0  f 24.08000 1.197000  24.08000 1.197000  24.08000 1.197000  0.000000       0.000000  
1 1 1 22 14 1  o 13.26000 1.291000  13.94000 1.738000  12.58000 1.910000  1.356000       2.583000  
1 1 1 22 14 2  o 8.114000 1.670000  5.972000 2.433000  10.26000 2.289000  -4.284000      3.341000  
1 1 1 22 14 3  o 15.43000 1.202000  15.07000 1.602000  15.78000 1.792000  -0.7018000     2.404000  
1 1 1 22 14 4  o 10.53000 1.580000  10.99000 2.162000  10.06000 2.305000  0.9269000      3.161000  
1 1 1 22 14 5  o 24.27000 0.7650000 25.26000 1.044000  23.29000 1.119000  1.971000       1.530000  
1 1 1 22 14 6  o 33.14000 0.6413000 33.38000 0.8999000 32.90000 0.9139000 0.4782000      1.283000  
1 1 1 22 14 7  o 25.78000 0.7508000 26.12000 1.043000  25.43000 1.080000  0.6906000      1.502000  
1 1 1 22 14 8  o 9.259000 1.645000  6.649000 2.554000  11.87000 2.074000  -5.219000      3.290000  
1 1 1 22 14 9  o 27.63000 0.7535000 27.62000 1.034000  27.65000 1.096000  -0.2616000E-01 1.507000  
1 1 1 22 14 10 o 36.76000 0.6302000 36.69000 0.9058000 36.84000 0.8765000 -0.1405000     1.260000  
1 1 1 22 14 11 o 30.75000 0.6724000 31.08000 0.9617000 30.43000 0.9400000 0.6491000      1.345000  
1 1 1 22 14 12 o 14.32000 1.249000  15.05000 1.717000  13.60000 1.815000  1.447000       2.498000  
1 1 1 22 14 13 f 30.48000 0.7912000 29.93000 1.284000  31.03000 0.9250000 -1.095000      1.582000  
1 1 1 22 14 14 o 23.61000 0.8008000 23.51000 1.153000  23.70000 1.112000  -0.1912000     1.602000  
1 1 1 22 14 15 o 27.28000 0.7754000 27.04000 1.177000  27.51000 1.009000  -0.4641000     1.551000  
1 1 1 22 14 16 o 7.917000 1.839000  8.837000 2.621000  6.997000 2.580000  1.840000       3.677000  
1 1 1 22 14 17 o 5.689000 1.733000  6.195000 2.570000  5.182000 2.324000  1.013000       3.465000  
1 1 1 22 14 18 o 24.64000 0.8866000 24.30000 1.344000  24.98000 1.156000  -0.6835000     1.773000  
1 1 1 22 14 19 o 6.029000 1.824000  5.625000 2.585000  6.433000 2.575000  -0.8076000     3.649000  
1 1 1 22 14 20 o 11.15000 1.884000  11.18000 2.938000  11.12000 2.359000  0.6062000E-01  3.768000  
1 1 1 22 14 21 f 12.95000 2.101000  8.913000 3.902000  16.99000 1.560000  -8.080000      4.203000  
1 1 1 22 14 22 o 20.30000 2.084000  16.87000 3.932000  23.74000 1.381000  -6.868000      4.168000  
1 1 1 22 14 23 o 9.625000 2.408000  9.180000 3.925000  10.07000 2.792000  -0.8896000     4.817000  
1 1 1 22 14 24 o 24.37000 1.705000  23.34000 3.118000  25.40000 1.378000  -2.065000      3.409000  
1 1 1 22 14 25 f 10.19000 2.518000  10.02000 4.144000  10.37000 2.862000  -0.3528000     5.036000  
1 1 1 22 14 26 o 8.070000 2.255000  7.283000 3.449000  8.857000 2.906000  -1.573000      4.510000  
1 1 1 22 14 27 o 22.69000 1.904000  19.96000 3.559000  25.41000 1.357000  -5.443000      3.809000  
1 1 1 22 14 28 o 8.817000 2.295000  7.800000 3.598000  9.833000 2.851000  -2.033000      4.590000  
1 1 1 22 14 29 o 23.51000 1.990000  19.71000 3.776000  27.30000 1.259000  -7.597000      3.980000  
1 1 1 22 14 30 o 17.39000 2.287000  16.08000 4.276000  18.71000 1.622000  -2.626000      4.573000  
1 1 1 22 14 31 o 6.766000 2.206000  7.883000 3.651000  5.649000 2.479000  2.235000       4.413000  
1 1 1 22 14 32 o 40.36000 1.299000  37.49000 2.344000  43.23000 1.121000  -5.735000      2.598000  
1 1 1 22 14 33 o 6.812000 2.152000  7.206000 3.407000  6.417000 2.629000  0.7887000      4.303000  
1 1 1 22 14 34 o 10.68000 2.399000  10.85000 4.023000  10.50000 2.615000  0.3539000      4.798000  
1 1 1 22 14 35 o 7.565000 2.311000  9.609000 3.844000  5.520000 2.566000  4.088000       4.622000  
1 1 1 22 14 36 o 12.33000 2.349000  12.25000 3.949000  12.42000 2.547000  -0.1679000     4.698000  
1 1 1 22 15 0  o 10.99000 2.935000  10.99000 2.935000  10.99000 2.935000  0.000000       0.000000  
1 1 1 22 15 1  o 28.79000 0.6862000 28.37000 0.9784000 29.22000 0.9624000 -0.8525000     1.372000  
1 1 1 22 15 2  o 12.69000 1.362000  12.65000 1.959000  12.72000 1.895000  -0.7014000E-01 2.725000  
1 1 1 22 15 3  o 24.14000 0.8305000 24.98000 1.071000  23.30000 1.269000  1.685000       1.661000  
1 1 1 22 15 4  o 27.92000 0.7015000 27.54000 1.007000  28.30000 0.9771000 -0.7641000     1.403000  
1 1 1 22 15 5  o 32.63000 0.6476000 32.47000 0.9219000 32.79000 0.9099000 -0.3135000     1.295000  
1 1 1 22 15 6  o 31.19000 0.6689000 31.19000 0.9509000 31.19000 0.9409000 0.5472000E-02  1.338000  
1 1 1 22 15 7  o 50.09000 0.6145000 49.91000 0.8779000 50.28000 0.8601000 -0.3777000     1.229000  
1 1 1 22 15 8  o 22.93000 1.120000  22.82000 1.544000  23.04000 1.622000  -0.2198000     2.239000  
1 1 1 22 15 9  o 19.10000 0.9332000 19.79000 1.293000  18.41000 1.346000  1.375000       1.866000  
1 1 1 22 15 10 o 7.024000 1.811000  6.714000 2.542000  7.334000 2.579000  -0.6197000     3.621000  
1 1 1 22 15 11 o 15.13000 1.174000  14.89000 1.685000  15.37000 1.635000  -0.4734000     2.348000  
1 1 1 22 15 12 o 31.64000 0.6979000 30.95000 0.9651000 32.33000 1.008000  -1.385000      1.396000  
1 1 1 22 15 13 o 22.40000 0.8318000 22.14000 1.199000  22.65000 1.153000  -0.5155000     1.664000  
1 1 1 22 15 14 f 14.85000 1.205000  13.64000 1.845000  16.06000 1.551000  -2.417000      2.410000  
1 1 1 22 15 15 o 27.45000 0.7619000 27.87000 1.038000  27.03000 1.116000  0.8442000      1.524000  
1 1 1 22 15 16 o 22.91000 0.9580000 23.38000 1.428000  22.43000 1.278000  0.9525000      1.916000  
1 1 1 22 15 17 o 24.12000 0.9025000 24.32000 1.350000  23.93000 1.199000  0.3973000      1.805000  
1 1 1 22 15 18 o 12.09000 1.687000  10.07000 2.800000  14.11000 1.883000  -4.035000      3.374000  
1 1 1 22 15 19 o 11.82000 1.709000  11.75000 2.584000  11.90000 2.236000  -0.1478000     3.417000  
1 1 1 22 15 20 o 12.05000 2.546000  12.49000 4.332000  11.61000 2.675000  0.8793000      5.091000  
1 1 1 22 15 21 f 12.15000 2.556000  13.91000 4.298000  10.40000 2.769000  3.511000       5.113000  
1 1 1 22 15 22 o 10.54000 2.421000  9.585000 4.048000  11.50000 2.656000  -1.916000      4.842000  
1 1 1 22 15 23 o 19.23000 2.081000  19.38000 3.809000  19.08000 1.674000  0.2975000      4.161000  
1 1 1 22 15 24 o 11.03000 2.603000  11.50000 4.385000  10.55000 2.808000  0.9500000      5.207000  
1 1 1 22 15 25 o 10.36000 2.577000  11.20000 4.275000  9.516000 2.879000  1.687000       5.154000  
1 1 1 22 15 26 o 17.57000 2.340000  13.33000 4.410000  21.81000 1.568000  -8.481000      4.681000  
1 1 1 22 15 27 o 8.353000 2.484000  9.646000 4.104000  7.061000 2.801000  2.585000       4.969000  
1 1 1 22 15 28 o 12.48000 2.463000  11.61000 4.391000  13.36000 2.234000  -1.751000      4.926000  
1 1 1 22 15 29 o 8.176000 2.371000  8.781000 3.885000  7.571000 2.720000  1.210000       4.743000  
1 1 1 22 15 30 o 10.76000 2.354000  9.732000 4.081000  11.80000 2.347000  -2.064000      4.707000  
1 1 1 22 15 31 o 22.09000 1.807000  20.95000 3.360000  23.23000 1.330000  -2.281000      3.613000  
1 1 1 22 15 32 o 6.505000 2.105000  7.165000 3.373000  5.845000 2.521000  1.320000       4.211000  
1 1 1 22 15 33 o 9.358000 2.432000  10.17000 4.033000  8.551000 2.718000  1.616000       4.864000  
1 1 1 22 15 34 o 8.806000 2.437000  8.901000 3.768000  8.710000 3.091000  0.1914000      4.873000  
1 1 1 22 15 35 o 7.418000 2.308000  9.058000 3.799000  5.777000 2.623000  3.281000       4.616000  
1 1 1 22 15 36 o 6.561000 2.777000  ?        ?         6.561000 2.777000  ?              ?         
1 1 1 22 16 0  o 5.058000 2.905000  5.058000 2.905000  5.058000 2.905000  0.000000       0.000000  
1 1 1 22 16 1  o 13.63000 1.302000  12.64000 1.943000  14.61000 1.734000  -1.970000      2.604000  
1 1 1 22 16 2  o 18.83000 1.033000  19.60000 1.492000  18.05000 1.428000  1.549000       2.065000  
1 1 1 22 16 3  o 14.04000 1.334000  13.85000 1.997000  14.23000 1.768000  -0.3800000     2.667000  
1 1 1 22 16 4  f 21.84000 0.8477000 23.34000 1.120000  20.34000 1.273000  3.003000       1.695000  
1 1 1 22 16 5  o 40.97000 0.6101000 41.54000 0.8708000 40.40000 0.8547000 1.140000       1.220000  
1 1 1 22 16 6  o 27.56000 0.8260000 29.85000 1.137000  25.27000 1.199000  4.583000       1.652000  
1 1 1 22 16 7  o 12.42000 1.452000  12.92000 1.998000  11.93000 2.106000  0.9940000      2.903000  
1 1 1 22 16 8  o 25.07000 0.7687000 24.92000 1.103000  25.22000 1.071000  -0.2947000     1.537000  
1 1 1 22 16 9  f 28.68000 0.7066000 28.46000 1.017000  28.90000 0.9807000 -0.4373000     1.413000  
1 1 1 22 16 10 o 35.81000 0.6403000 36.23000 0.9153000 35.40000 0.8955000 0.8338000      1.281000  
1 1 1 22 16 11 o 14.02000 1.287000  13.79000 1.853000  14.26000 1.785000  -0.4727000     2.573000  
1 1 1 22 16 12 o 18.89000 0.9652000 19.10000 1.357000  18.69000 1.373000  0.4077000      1.930000  
1 1 1 22 16 13 o 19.11000 0.9564000 18.46000 1.403000  19.77000 1.300000  -1.304000      1.913000  
1 1 1 22 16 14 o 11.23000 1.699000  11.41000 2.397000  11.05000 2.409000  0.3620000      3.399000  
1 1 1 22 16 15 o 18.36000 1.167000  16.16000 1.910000  20.56000 1.342000  -4.402000      2.334000  
1 1 1 22 16 16 o 21.60000 0.9814000 21.22000 1.489000  21.98000 1.279000  -0.7583000     1.963000  
1 1 1 22 16 17 o 30.79000 0.7757000 30.58000 1.170000  31.00000 1.019000  -0.4262000     1.551000  
1 1 1 22 16 18 o 14.76000 1.917000  13.85000 3.428000  15.67000 1.719000  -1.820000      3.835000  
1 1 1 22 16 19 o 15.96000 1.816000  15.82000 3.070000  16.10000 1.941000  -0.2811000     3.632000  
1 1 1 22 16 20 o 15.21000 2.388000  12.12000 4.435000  18.30000 1.769000  -6.181000      4.775000  
1 1 1 22 16 21 o 18.17000 2.274000  16.32000 4.255000  20.03000 1.605000  -3.709000      4.548000  
1 1 1 22 16 22 o 12.70000 2.358000  10.37000 4.225000  15.03000 2.096000  -4.657000      4.716000  
1 1 1 22 16 23 f 7.760000 2.343000  8.259000 3.751000  7.260000 2.807000  0.9989000      4.685000  
1 1 1 22 16 24 o 16.96000 2.341000  13.84000 4.383000  20.08000 1.646000  -6.237000      4.682000  
1 1 1 22 16 25 o 15.11000 2.379000  14.19000 4.351000  16.03000 1.926000  -1.843000      4.759000  
1 1 1 22 16 26 o 10.03000 2.409000  9.283000 4.002000  10.77000 2.682000  -1.491000      4.817000  
1 1 1 22 16 27 o 12.19000 2.274000  9.563000 4.062000  14.83000 2.044000  -5.264000      4.547000  
1 1 1 22 16 28 o 12.20000 2.252000  9.723000 4.039000  14.68000 1.993000  -4.954000      4.504000  
1 1 1 22 16 29 o 11.24000 2.434000  11.57000 4.154000  10.91000 2.536000  0.6595000      4.867000  
1 1 1 22 16 30 o 14.25000 2.347000  14.89000 4.161000  13.62000 2.173000  1.271000       4.695000  
1 1 1 22 16 31 o 12.03000 2.349000  10.69000 4.190000  13.38000 2.125000  -2.689000      4.698000  
1 1 1 22 16 32 o 6.369000 2.113000  7.470000 3.441000  5.268000 2.452000  2.202000       4.225000  
1 1 1 22 16 33 o 7.828000 2.380000  9.721000 3.941000  5.935000 2.671000  3.787000       4.761000  
1 1 1 22 16 34 o 8.318000 2.267000  7.024000 3.276000  9.611000 3.133000  -2.587000      4.533000  
1 1 1 22 16 35 o 21.90000 1.905000  ?        ?         21.90000 1.905000  ?              ?         
1 1 1 22 16 36 o 10.08000 3.115000  ?        ?         10.08000 3.115000  ?              ?         
1 1 1 22 17 0  o 35.74000 0.9182000 35.74000 0.9182000 35.74000 0.9182000 0.000000       0.000000  
1 1 1 22 17 1  o 23.86000 0.8172000 22.86000 1.189000  24.87000 1.121000  -2.010000      1.634000  
1 1 1 22 17 2  o 35.20000 0.6438000 34.88000 0.9041000 35.53000 0.9168000 -0.6423000     1.288000  
1 1 1 22 17 3  o 19.22000 0.9507000 19.15000 1.353000  19.29000 1.336000  -0.1426000     1.901000  
1 1 1 22 17 4  o 21.92000 0.8439000 21.50000 1.216000  22.34000 1.170000  -0.8334000     1.688000  
1 1 1 22 17 5  o 12.60000 1.519000  13.75000 2.082000  11.45000 2.211000  2.294000       3.037000  
1 1 1 22 17 6  o 28.10000 0.7760000 29.08000 1.146000  27.11000 1.047000  1.973000       1.552000  
1 1 1 22 17 7  o 16.89000 1.069000  17.66000 1.490000  16.12000 1.533000  1.540000       2.138000  
1 1 1 22 17 8  f 32.08000 0.6658000 31.98000 0.9479000 32.18000 0.9352000 -0.1940000     1.332000  
1 1 1 22 17 9  o 22.63000 0.8960000 22.73000 1.219000  22.53000 1.314000  0.2025000      1.792000  
1 1 1 22 17 10 o 17.40000 1.050000  16.03000 1.608000  18.76000 1.352000  -2.728000      2.101000  
1 1 1 22 17 11 o 22.68000 0.8289000 22.46000 1.188000  22.90000 1.157000  -0.4326000     1.658000  
1 1 1 22 17 12 o 17.23000 1.061000  17.30000 1.500000  17.16000 1.502000  0.1362000      2.123000  
1 1 1 22 17 13 o 20.57000 0.9892000 20.16000 1.447000  20.98000 1.349000  -0.8268000     1.978000  
1 1 1 22 17 14 o 16.18000 1.322000  14.73000 2.121000  17.63000 1.579000  -2.906000      2.645000  
1 1 1 22 17 15 o 15.94000 1.303000  16.76000 1.876000  15.13000 1.808000  1.632000       2.606000  
1 1 1 22 17 16 o 18.08000 1.291000  18.10000 2.094000  18.06000 1.511000  0.3948000E-01  2.582000  
1 1 1 22 17 17 o 21.28000 1.380000  20.30000 2.445000  22.26000 1.281000  -1.952000      2.760000  
1 1 1 22 17 18 o 6.965000 2.055000  6.120000 2.905000  7.810000 2.907000  -1.689000      4.110000  
1 1 1 22 17 19 o 36.97000 1.007000  35.58000 1.646000  38.36000 1.161000  -2.779000      2.014000  
1 1 1 22 17 20 o 16.02000 2.488000  13.29000 4.659000  18.75000 1.748000  -5.464000      4.976000  
1 1 1 22 17 21 o 10.96000 2.416000  9.383000 4.126000  12.53000 2.516000  -3.149000      4.833000  
1 1 1 22 17 22 o 23.60000 1.812000  22.23000 3.355000  24.98000 1.371000  -2.754000      3.624000  
1 1 1 22 17 23 o 10.62000 2.273000  8.567000 3.817000  12.68000 2.470000  -4.109000      4.546000  
1 1 1 22 17 24 o 8.424000 2.459000  9.787000 4.083000  7.061000 2.742000  2.726000       4.918000  
1 1 1 22 17 25 f 11.27000 2.560000  12.30000 4.350000  10.25000 2.699000  2.046000       5.119000  
1 1 1 22 17 26 o 19.92000 2.067000  17.58000 3.891000  22.27000 1.393000  -4.686000      4.133000  
1 1 1 22 17 27 o 22.91000 1.775000  19.57000 3.309000  26.26000 1.285000  -6.685000      3.549000  
1 1 1 22 17 28 o 8.013000 2.214000  7.205000 3.369000  8.821000 2.874000  -1.617000      4.429000  
1 1 1 22 17 29 f 8.786000 2.438000  9.394000 3.985000  8.177000 2.812000  1.217000       4.877000  
1 1 1 22 17 30 o 9.488000 2.201000  7.107000 3.372000  11.87000 2.830000  -4.763000      4.403000  
1 1 1 22 17 31 o 12.06000 2.455000  11.07000 4.097000  13.05000 2.707000  -1.985000      4.911000  
1 1 1 22 17 32 o 16.59000 2.258000  ?        ?         16.59000 2.258000  ?              ?         
1 1 1 22 17 33 o 28.34000 1.703000  ?        ?         28.34000 1.703000  ?              ?         
1 1 1 22 17 34 o 12.90000 3.051000  ?        ?         12.90000 3.051000  ?              ?         
1 1 1 22 17 35 o 17.98000 2.223000  ?        ?         17.98000 2.223000  ?              ?         
1 1 1 22 18 0  o 32.59000 0.9540000 32.59000 0.9540000 32.59000 0.9540000 0.000000       0.000000  
1 1 1 22 18 1  o 28.78000 0.7266000 29.21000 1.023000  28.35000 1.032000  0.8649000      1.453000  
1 1 1 22 18 2  o 14.12000 1.319000  15.47000 1.644000  12.77000 2.063000  2.705000       2.638000  
1 1 1 22 18 3  o 15.31000 1.189000  14.89000 1.715000  15.74000 1.648000  -0.8468000     2.379000  
1 1 1 22 18 4  o 13.30000 1.371000  14.40000 1.719000  12.20000 2.136000  2.201000       2.742000  
1 1 1 22 18 5  o 10.04000 1.713000  8.870000 2.582000  11.21000 2.252000  -2.340000      3.426000  
1 1 1 22 18 6  o 35.71000 0.6426000 36.07000 0.9121000 35.35000 0.9053000 0.7195000      1.285000  
1 1 1 22 18 7  o 14.15000 1.437000  13.06000 1.958000  15.24000 2.103000  -2.180000      2.874000  
1 1 1 22 18 8  o 7.804000 1.902000  7.248000 2.752000  8.360000 2.625000  -1.112000      3.803000  
1 1 1 22 18 9  o 19.59000 0.9892000 19.80000 1.477000  19.38000 1.316000  0.4152000      1.978000  
1 1 1 22 18 10 o 9.348000 1.730000  7.570000 2.623000  11.13000 2.255000  -3.557000      3.459000  
1 1 1 22 18 11 o 8.837000 1.922000  9.372000 2.687000  8.302000 2.750000  1.070000       3.844000  
1 1 1 22 18 12 o 9.942000 1.890000  9.527000 2.436000  10.36000 2.890000  -0.8310000     3.780000  
1 1 1 22 18 13 o 23.63000 0.9531000 23.29000 1.431000  23.98000 1.260000  -0.6817000     1.906000  
1 1 1 22 18 14 o 14.10000 1.557000  12.74000 2.553000  15.47000 1.785000  -2.731000      3.115000  
1 1 1 22 18 15 o 10.68000 2.169000  9.966000 3.592000  11.40000 2.434000  -1.429000      4.339000  
1 1 1 22 18 16 o 17.11000 2.432000  15.21000 4.531000  19.00000 1.769000  -3.792000      4.864000  
1 1 1 22 18 17 o 8.606000 2.198000  7.483000 3.294000  9.730000 2.913000  -2.247000      4.397000  
1 1 1 22 18 18 o 27.17000 1.197000  25.95000 2.023000  28.39000 1.282000  -2.439000      2.395000  
1 1 1 22 18 19 o 23.11000 1.420000  20.12000 2.514000  26.10000 1.323000  -5.982000      2.840000  
1 1 1 22 18 20 o 16.04000 2.343000  11.01000 4.413000  21.06000 1.579000  -10.04000      4.687000  
1 1 1 22 18 21 o 10.96000 2.628000  11.70000 4.453000  10.21000 2.792000  1.490000       5.256000  
1 1 1 22 18 22 o 19.46000 2.380000  15.47000 4.557000  23.46000 1.378000  -7.987000      4.761000  
1 1 1 22 18 23 o 16.83000 2.418000  15.53000 4.560000  18.14000 1.611000  -2.603000      4.836000  
1 1 1 22 18 24 o 28.40000 1.644000  25.33000 3.075000  31.48000 1.162000  -6.148000      3.288000  
1 1 1 22 18 25 o 6.853000 2.149000  7.277000 3.385000  6.428000 2.649000  0.8487000      4.298000  
1 1 1 22 18 26 o 8.921000 2.279000  7.987000 3.613000  9.855000 2.779000  -1.868000      4.558000  
1 1 1 22 18 27 o 18.19000 2.210000  15.34000 4.160000  21.05000 1.496000  -5.711000      4.421000  
1 1 1 22 18 28 o 8.477000 2.413000  7.861000 3.593000  9.094000 3.222000  -1.233000      4.826000  
1 1 1 22 18 29 o 11.76000 2.479000  10.46000 4.138000  13.06000 2.731000  -2.601000      4.958000  
1 1 1 22 18 30 o 6.025000 2.692000  ?        ?         6.025000 2.692000  ?              ?         
1 1 1 22 18 31 o 23.83000 1.881000  ?        ?         23.83000 1.881000  ?              ?         
1 1 1 22 18 32 o 9.377000 3.357000  ?        ?         9.377000 3.357000  ?              ?         
1 1 1 22 18 33 o 21.64000 1.975000  ?        ?         21.64000 1.975000  ?              ?         
1 1 1 22 18 34 o 12.58000 3.220000  ?        ?         12.58000 3.220000  ?              ?         
1 1 1 22 19 0  o 5.979000 3.138000  5.979000 3.138000  5.979000 3.138000  0.000000       0.000000  
1 1 1 22 19 1  o 12.96000 1.418000  12.14000 2.142000  13.78000 1.860000  -1.636000      2.837000  
1 1 1 22 19 2  o 13.93000 1.315000  14.95000 1.723000  12.90000 1.987000  2.043000       2.630000  
1 1 1 22 19 3  o 17.82000 1.035000  17.59000 1.480000  18.06000 1.446000  -0.4726000     2.069000  
1 1 1 22 19 4  o 15.56000 1.187000  15.48000 1.701000  15.63000 1.657000  -0.1499000     2.374000  
1 1 1 22 19 5  o 16.62000 1.121000  15.73000 1.681000  17.52000 1.484000  -1.788000      2.242000  
1 1 1 22 19 6  o 12.17000 1.497000  11.90000 2.151000  12.44000 2.083000  -0.5465000     2.994000  
1 1 1 22 19 7  o 14.97000 1.246000  13.81000 1.893000  16.13000 1.620000  -2.314000      2.492000  
1 1 1 22 19 8  o 24.16000 0.8144000 24.44000 1.144000  23.88000 1.160000  0.5583000      1.629000  
1 1 1 22 19 9  o 30.15000 0.7379000 29.69000 0.9932000 30.61000 1.092000  -0.9202000     1.476000  
1 1 1 22 19 10 o 31.29000 0.7157000 31.84000 0.9258000 30.75000 1.092000  1.088000       1.431000  
1 1 1 22 19 11 o 20.68000 1.381000  18.97000 2.417000  22.39000 1.338000  -3.419000      2.763000  
1 1 1 22 19 12 o 9.294000 2.018000  10.62000 2.928000  7.971000 2.779000  2.646000       4.037000  
1 1 1 22 19 13 o 15.03000 1.461000  16.34000 2.019000  13.71000 2.113000  2.628000       2.923000  
1 1 1 22 19 14 o 13.89000 1.993000  12.47000 3.536000  15.31000 1.840000  -2.839000      3.987000  
1 1 1 22 19 15 o 6.804000 2.089000  7.000000 3.128000  6.608000 2.771000  0.3917000      4.178000  
1 1 1 22 19 16 o 13.37000 2.259000  9.326000 4.114000  17.41000 1.866000  -8.082000      4.517000  
1 1 1 22 19 17 o 19.18000 2.382000  16.61000 4.503000  21.74000 1.553000  -5.139000      4.763000  
1 1 1 22 19 18 o 8.728000 2.179000  7.511000 3.284000  9.945000 2.864000  -2.433000      4.357000  
1 1 1 22 19 19 o 26.03000 1.761000  26.09000 3.260000  25.98000 1.333000  0.1040000      3.522000  
1 1 1 22 19 20 o 18.58000 2.417000  15.18000 4.602000  21.98000 1.483000  -6.805000      4.835000  
1 1 1 22 19 21 o 30.66000 1.675000  25.81000 3.151000  35.50000 1.138000  -9.688000      3.350000  
1 1 1 22 19 22 o 10.84000 2.286000  8.968000 3.929000  12.72000 2.336000  -3.747000      4.571000  
1 1 1 22 19 23 o 10.27000 2.299000  8.821000 3.849000  11.73000 2.514000  -2.906000      4.598000  
1 1 1 22 19 24 o 6.240000 2.070000  6.956000 3.317000  5.524000 2.477000  1.432000       4.139000  
1 1 1 22 19 25 o 21.07000 1.738000  23.08000 3.082000  19.05000 1.606000  4.026000       3.475000  
1 1 1 22 19 26 f 10.87000 2.184000  7.091000 3.382000  14.64000 2.765000  -7.552000      4.369000  
1 1 1 22 19 27 o 8.347000 2.514000  9.833000 4.112000  6.860000 2.895000  2.973000       5.029000  
1 1 1 22 19 28 o 9.024000 3.176000  ?        ?         9.024000 3.176000  ?              ?         
1 1 1 22 19 29 o 11.52000 3.247000  ?        ?         11.52000 3.247000  ?              ?         
1 1 1 22 19 30 o 6.924000 3.011000  ?        ?         6.924000 3.011000  ?              ?         
1 1 1 22 19 31 f 13.87000 2.845000  ?        ?         13.87000 2.845000  ?              ?         
1 1 1 22 19 32 o 14.86000 2.736000  ?        ?         14.86000 2.736000  ?              ?         
1 1 1 22 20 0  o 18.12000 1.439000  18.12000 1.439000  18.12000 1.439000  0.000000       0.000000  
1 1 1 22 20 1  o 11.84000 1.543000  11.97000 2.165000  11.71000 2.198000  0.2690000      3.085000  
1 1 1 22 20 2  o 13.09000 1.393000  14.00000 1.826000  12.19000 2.103000  1.810000       2.785000  
1 1 1 22 20 3  f 7.568000 1.863000  7.509000 2.635000  7.627000 2.635000  -0.1187000     3.726000  
1 1 1 22 20 4  o 8.212000 1.802000  9.901000 2.522000  6.523000 2.574000  3.378000       3.603000  
1 1 1 22 20 5  o 17.74000 1.070000  18.41000 1.465000  17.08000 1.561000  1.334000       2.141000  
1 1 1 22 20 6  o 21.10000 0.9356000 20.54000 1.362000  21.67000 1.283000  -1.127000      1.871000  
1 1 1 22 20 7  o 15.47000 1.289000  14.54000 1.797000  16.40000 1.849000  -1.861000      2.578000  
1 1 1 22 20 8  o 32.09000 0.7091000 32.03000 0.9118000 32.16000 1.086000  -0.1326000     1.418000  
1 1 1 22 20 9  f 36.71000 0.6781000 36.56000 0.8836000 36.85000 1.029000  -0.2890000     1.356000  
1 1 1 22 20 10 o 16.98000 1.354000  15.33000 2.192000  18.62000 1.590000  -3.295000      2.708000  
1 1 1 22 20 11 o 9.322000 1.994000  8.140000 2.968000  10.50000 2.664000  -2.363000      3.988000  
1 1 1 22 20 12 o 13.98000 1.946000  12.63000 3.390000  15.33000 1.913000  -2.699000      3.893000  
1 1 1 22 20 13 o 14.55000 1.870000  14.03000 3.249000  15.07000 1.854000  -1.038000      3.741000  
1 1 1 22 20 14 o 14.93000 1.949000  12.88000 3.400000  16.99000 1.909000  -4.109000      3.899000  
1 1 1 22 20 15 o 14.46000 1.960000  13.34000 3.339000  15.58000 2.051000  -2.246000      3.919000  
1 1 1 22 20 16 o 28.89000 1.683000  26.50000 3.138000  31.28000 1.220000  -4.777000      3.367000  
1 1 1 22 20 17 o 19.89000 2.407000  17.21000 4.583000  22.57000 1.475000  -5.369000      4.814000  
1 1 1 22 20 18 o 30.61000 1.728000  26.81000 3.258000  34.41000 1.154000  -7.603000      3.456000  
1 1 1 22 20 19 o 18.67000 2.413000  13.22000 4.626000  24.11000 1.372000  -10.89000      4.825000  
1 1 1 22 20 20 o 15.27000 2.369000  12.52000 4.426000  18.03000 1.688000  -5.504000      4.737000  
1 1 1 22 20 21 o 5.927000 2.019000  6.863000 3.300000  4.991000 2.328000  1.872000       4.038000  
1 1 1 22 20 22 o 22.32000 2.030000  19.83000 3.830000  24.81000 1.348000  -4.984000      4.060000  
1 1 1 22 20 23 o 25.32000 1.912000  21.42000 3.430000  29.22000 1.689000  -7.793000      3.823000  
1 1 1 22 20 24 o 5.844000 2.003000  6.197000 3.052000  5.492000 2.593000  0.7052000      4.005000  
1 1 1 22 20 25 o 7.004000 2.290000  8.550000 3.801000  5.457000 2.554000  3.093000       4.579000  
1 1 1 22 20 26 o 21.68000 1.888000  ?        ?         21.68000 1.888000  ?              ?         
1 1 1 22 20 27 o 10.90000 3.323000  ?        ?         10.90000 3.323000  ?              ?         
1 1 1 22 20 28 o 13.83000 2.937000  ?        ?         13.83000 2.937000  ?              ?         
1 1 1 22 20 29 o 15.81000 2.617000  ?        ?         15.81000 2.617000  ?              ?         
1 1 1 22 20 30 o 17.52000 2.325000  ?        ?         17.52000 2.325000  ?              ?         
1 1 1 22 21 0  o 20.75000 1.300000  20.75000 1.300000  20.75000 1.300000  0.000000       0.000000  
1 1 1 22 21 1  f 4.762000 1.556000  4.626000 2.160000  4.898000 2.240000  -0.2717000     3.112000  
1 1 1 22 21 2  o 6.213000 1.769000  5.486000 2.389000  6.940000 2.611000  -1.454000      3.539000  
1 1 1 22 21 3  o 6.720000 1.827000  6.557000 2.570000  6.882000 2.597000  -0.3248000     3.653000  
1 1 1 22 21 4  o 6.726000 1.787000  5.464000 2.387000  7.988000 2.659000  -2.524000      3.573000  
1 1 1 22 21 5  o 6.206000 1.725000  7.698000 2.645000  4.714000 2.216000  2.985000       3.450000  
1 1 1 22 21 6  o 6.932000 1.856000  6.013000 2.456000  7.851000 2.785000  -1.838000      3.713000  
1 1 1 22 21 7  o 27.10000 0.7743000 27.63000 1.006000  26.56000 1.178000  1.068000       1.549000  
1 1 1 22 21 8  o 24.17000 0.9473000 24.34000 1.411000  24.00000 1.264000  0.3416000      1.895000  
1 1 1 22 21 9  o 34.21000 0.7711000 34.34000 1.134000  34.08000 1.045000  0.2641000      1.542000  
1 1 1 22 21 10 o 20.55000 1.391000  19.10000 2.421000  22.01000 1.370000  -2.915000      2.782000  
1 1 1 22 21 11 f 12.45000 2.027000  10.13000 3.535000  14.77000 1.985000  -4.635000      4.054000  
1 1 1 22 21 12 o 10.83000 2.280000  11.03000 3.497000  10.63000 2.925000  0.4008000      4.559000  
1 1 1 22 21 13 o 20.09000 1.459000  19.29000 2.403000  20.89000 1.657000  -1.603000      2.919000  
1 1 1 22 21 14 o 23.09000 1.322000  20.78000 2.270000  25.39000 1.357000  -4.614000      2.644000  
1 1 1 22 21 15 o 15.87000 1.855000  14.05000 3.267000  17.69000 1.759000  -3.638000      3.710000  
1 1 1 22 21 16 o 22.00000 1.985000  20.69000 3.718000  23.32000 1.390000  -2.626000      3.970000  
1 1 1 22 21 17 o 10.42000 2.198000  8.064000 3.697000  12.78000 2.380000  -4.712000      4.397000  
1 1 1 22 21 18 o 7.139000 2.294000  9.112000 3.932000  5.167000 2.366000  3.945000       4.589000  
1 1 1 22 21 19 o 10.79000 2.230000  8.401000 3.794000  13.18000 2.343000  -4.778000      4.460000  
1 1 1 22 21 20 o 11.75000 2.635000  13.81000 4.439000  9.688000 2.839000  4.124000       5.269000  
1 1 1 22 21 21 o 13.80000 2.456000  10.45000 4.263000  17.15000 2.440000  -6.698000      4.912000  
1 1 1 22 21 22 o 10.76000 2.589000  9.763000 4.131000  11.76000 3.121000  -2.002000      5.177000  
1 1 1 22 21 23 o 9.173000 3.246000  ?        ?         9.173000 3.246000  ?              ?         
1 1 1 22 21 24 f 37.58000 1.619000  ?        ?         37.58000 1.619000  ?              ?         
1 1 1 22 21 25 o 17.30000 2.464000  ?        ?         17.30000 2.464000  ?              ?         
1 1 1 22 21 26 o 24.44000 1.849000  ?        ?         24.44000 1.849000  ?              ?         
1 1 1 22 21 27 o 9.001000 3.233000  ?        ?         9.001000 3.233000  ?              ?         
1 1 1 22 21 28 o 14.71000 2.792000  ?        ?         14.71000 2.792000  ?              ?         
1 1 1 22 21 29 o 18.72000 2.284000  ?        ?         18.72000 2.284000  ?              ?         
1 1 1 22 22 0  o 37.65000 0.9242000 37.65000 0.9242000 37.65000 0.9242000 0.000000       0.000000  
1 1 1 22 22 1  o 17.25000 1.081000  16.85000 1.574000  17.65000 1.481000  -0.7950000     2.162000  
1 1 1 22 22 2  o 14.94000 1.208000  15.43000 1.674000  14.44000 1.741000  0.9942000      2.415000  
1 1 1 22 22 3  o 7.317000 1.855000  8.135000 2.632000  6.498000 2.615000  1.636000       3.710000  
1 1 1 22 22 4  o 7.933000 1.843000  8.269000 2.517000  7.597000 2.692000  0.6726000      3.686000  
1 1 1 22 22 5  o 13.61000 1.370000  12.01000 2.040000  15.20000 1.830000  -3.185000      2.741000  
1 1 1 22 22 6  o 31.57000 0.7018000 32.41000 0.9138000 30.74000 1.065000  1.670000       1.404000  
1 1 1 22 22 7  o 17.13000 1.281000  15.78000 2.048000  18.47000 1.539000  -2.692000      2.561000  
1 1 1 22 22 8  o 17.08000 1.270000  17.16000 1.920000  17.00000 1.664000  0.1553000      2.541000  
1 1 1 22 22 9  o 24.11000 1.179000  24.93000 1.966000  23.28000 1.302000  1.657000       2.359000  
1 1 1 22 22 10 o 35.73000 0.9281000 35.67000 1.559000  35.79000 1.007000  -0.1197000     1.856000  
1 1 1 22 22 11 o 19.14000 1.585000  17.92000 2.730000  20.37000 1.611000  -2.455000      3.170000  
1 1 1 22 22 12 o 22.09000 1.323000  21.75000 2.183000  22.43000 1.494000  -0.6777000     2.645000  
1 1 1 22 22 13 o 10.62000 2.230000  10.14000 3.512000  11.10000 2.749000  -0.9588000     4.460000  
1 1 1 22 22 14 o 22.90000 1.325000  19.35000 2.312000  26.45000 1.296000  -7.101000      2.650000  
1 1 1 22 22 15 o 9.523000 2.206000  9.560000 3.389000  9.486000 2.826000  0.7381000E-01  4.412000  
1 1 1 22 22 16 o 7.537000 2.276000  7.680000 3.578000  7.393000 2.814000  0.2868000      4.552000  
1 1 1 22 22 17 o 11.15000 2.611000  12.18000 4.408000  10.13000 2.800000  2.058000       5.222000  
1 1 1 22 22 18 o 13.01000 2.385000  9.196000 4.021000  16.83000 2.567000  -7.636000      4.770000  
1 1 1 22 22 19 o 9.515000 2.639000  9.663000 4.136000  9.368000 3.279000  0.2951000      5.278000  
1 1 1 22 22 20 f 13.07000 2.710000  13.43000 4.519000  12.71000 2.994000  0.7216000      5.420000  
1 1 1 22 22 21 o 17.41000 2.441000  ?        ?         17.41000 2.441000  ?              ?         
1 1 1 22 22 22 o 19.17000 2.373000  ?        ?         19.17000 2.373000  ?              ?         
1 1 1 22 22 23 o 28.45000 1.804000  ?        ?         28.45000 1.804000  ?              ?         
1 1 1 22 22 24 o 14.40000 3.024000  ?        ?         14.40000 3.024000  ?              ?         
1 1 1 22 22 25 o 14.34000 2.841000  ?        ?         14.34000 2.841000  ?              ?         
1 1 1 22 22 26 f 6.319000 2.827000  ?        ?         6.319000 2.827000  ?              ?         
1 1 1 22 22 27 o 8.301000 3.185000  ?        ?         8.301000 3.185000  ?              ?         
1 1 1 22 23 0  o 15.90000 1.629000  15.90000 1.629000  15.90000 1.629000  0.000000       0.000000  
1 1 1 22 23 1  o 21.03000 0.9359000 21.67000 1.239000  20.39000 1.403000  1.277000       1.872000  
1 1 1 22 23 2  o 16.11000 1.135000  15.62000 1.572000  16.59000 1.637000  -0.9700000     2.270000  
1 1 1 22 23 3  o 25.07000 0.8051000 25.59000 1.057000  24.55000 1.214000  1.045000       1.610000  
1 1 1 22 23 4  o 22.26000 0.8820000 22.84000 1.150000  21.69000 1.338000  1.152000       1.764000  
1 1 1 22 23 5  o 24.65000 0.9287000 24.67000 1.403000  24.63000 1.217000  0.4170000E-01  1.857000  
1 1 1 22 23 6  o 12.18000 1.737000  13.06000 2.482000  11.30000 2.430000  1.756000       3.474000  
1 1 1 22 23 7  o 22.25000 1.232000  22.35000 2.090000  22.15000 1.304000  0.2017000      2.463000  
1 1 1 22 23 8  o 20.18000 1.347000  19.93000 2.315000  20.43000 1.378000  -0.5089000     2.694000  
1 1 1 22 23 9  o 16.70000 1.732000  15.37000 2.993000  18.04000 1.744000  -2.668000      3.464000  
1 1 1 22 23 10 o 17.71000 1.634000  16.11000 2.845000  19.31000 1.609000  -3.204000      3.268000  
1 1 1 22 23 11 o 25.12000 1.171000  23.78000 1.944000  26.45000 1.307000  -2.669000      2.343000  
1 1 1 22 23 12 o 12.52000 2.068000  11.81000 3.375000  13.24000 2.391000  -1.427000      4.137000  
1 1 1 22 23 13 o 13.41000 1.991000  13.58000 3.201000  13.24000 2.368000  0.3461000      3.982000  
1 1 1 22 23 14 f 26.48000 1.111000  26.30000 1.812000  26.66000 1.287000  -0.3618000     2.222000  
1 1 1 22 23 15 o 10.39000 2.324000  8.101000 3.340000  12.68000 3.233000  -4.578000      4.648000  
1 1 1 22 23 16 o 11.96000 2.337000  8.353000 3.795000  15.57000 2.729000  -7.222000      4.675000  
1 1 1 22 23 17 o 9.964000 2.477000  8.304000 3.788000  11.62000 3.193000  -3.321000      4.955000  
1 1 1 22 23 18 o 19.26000 2.181000  ?        ?         19.26000 2.181000  ?              ?         
1 1 1 22 23 19 o 8.557000 3.331000  ?        ?         8.557000 3.331000  ?              ?         
1 1 1 22 23 20 o 6.808000 3.020000  ?        ?         6.808000 3.020000  ?              ?         
1 1 1 22 23 21 o 7.459000 3.172000  ?        ?         7.459000 3.172000  ?              ?         
1 1 1 22 23 22 f 9.657000 3.338000  ?        ?         9.657000 3.338000  ?              ?         
1 1 1 22 23 23 o 26.23000 1.754000  ?        ?         26.23000 1.754000  ?              ?         
1 1 1 22 23 24 o 5.725000 2.656000  ?        ?         5.725000 2.656000  ?              ?         
1 1 1 22 24 0  f 5.955000 3.128000  5.955000 3.128000  5.955000 3.128000  0.000000       0.000000  
1 1 1 22 24 1  o 13.15000 1.428000  12.83000 2.050000  13.48000 1.989000  -0.6515000     2.857000  
1 1 1 22 24 2  f 12.07000 1.574000  12.16000 2.220000  11.97000 2.232000  0.1866000      3.148000  
1 1 1 22 24 3  o 5.007000 1.579000  5.502000 2.333000  4.511000 2.129000  0.9909000      3.158000  
1 1 1 22 24 4  o 13.69000 1.661000  10.89000 2.867000  16.49000 1.678000  -5.597000      3.322000  
1 1 1 22 24 5  o 8.320000 2.186000  10.08000 3.509000  6.565000 2.608000  3.511000       4.372000  
1 1 1 22 24 6  o 8.423000 2.169000  8.757000 3.420000  8.088000 2.668000  0.6688000      4.337000  
1 1 1 22 24 7  f 14.86000 1.726000  15.66000 2.909000  14.06000 1.857000  1.601000       3.452000  
1 1 1 22 24 8  o 13.04000 1.983000  14.59000 3.030000  11.48000 2.560000  3.107000       3.967000  
1 1 1 22 24 9  o 10.32000 2.225000  10.70000 3.459000  9.948000 2.800000  0.7485000      4.450000  
1 1 1 22 24 10 f 6.536000 2.024000  7.083000 3.113000  5.988000 2.587000  1.095000       4.048000  
1 1 1 22 24 11 o 24.90000 1.174000  23.80000 1.965000  25.99000 1.286000  -2.188000      2.348000  
1 1 1 22 24 12 o 11.62000 2.324000  9.487000 3.420000  13.75000 3.149000  -4.260000      4.649000  
1 1 1 22 24 13 o 9.370000 2.386000  8.672000 3.369000  10.07000 3.381000  -1.396000      4.772000  
1 1 1 22 24 14 o 9.717000 2.314000  8.091000 3.286000  11.34000 3.259000  -3.252000      4.628000  
1 1 1 22 24 15 o 6.912000 2.192000  7.834000 3.418000  5.989000 2.745000  1.844000       4.383000  
1 1 1 22 24 16 o 11.14000 3.395000  ?        ?         11.14000 3.395000  ?              ?         
1 1 1 22 24 17 o 6.200000 2.872000  ?        ?         6.200000 2.872000  ?              ?         
1 1 1 22 24 18 o 7.263000 3.152000  ?        ?         7.263000 3.152000  ?              ?         
1 1 1 22 24 19 o 18.80000 2.353000  ?        ?         18.80000 2.353000  ?              ?         
1 1 1 22 24 20 o 14.50000 2.909000  ?        ?         14.50000 2.909000  ?              ?         
1 1 1 22 24 21 o 9.663000 3.352000  ?        ?         9.663000 3.352000  ?              ?         
1 1 1 22 24 22 o 10.63000 3.238000  ?        ?         10.63000 3.238000  ?              ?         
1 1 1 22 25 0  o 10.73000 2.721000  10.73000 2.721000  10.73000 2.721000  0.000000       0.000000  
1 1 1 22 25 1  o 23.90000 0.8366000 24.46000 1.174000  23.34000 1.192000  1.115000       1.673000  
1 1 1 22 25 2  f 15.58000 1.474000  14.48000 2.515000  16.68000 1.537000  -2.208000      2.948000  
1 1 1 22 25 3  o 8.182000 2.244000  10.15000 3.776000  6.217000 2.427000  3.929000       4.488000  
1 1 1 22 25 4  o 16.27000 1.942000  14.69000 3.571000  17.85000 1.526000  -3.151000      3.883000  
1 1 1 22 25 5  o 6.698000 2.005000  7.433000 3.137000  5.962000 2.499000  1.471000       4.011000  
1 1 1 22 25 6  o 8.894000 2.139000  8.119000 3.230000  9.669000 2.805000  -1.550000      4.278000  
1 1 1 22 25 7  o 11.52000 2.093000  12.05000 3.241000  10.99000 2.648000  1.054000       4.185000  
1 1 1 22 25 8  o 17.82000 1.499000  17.18000 2.493000  18.46000 1.666000  -1.285000      2.998000  
1 1 1 22 25 9  o 17.61000 1.745000  17.25000 2.435000  17.97000 2.499000  -0.7233000     3.489000  
1 1 1 22 25 10 o 7.612000 2.180000  6.368000 2.868000  8.856000 3.283000  -2.488000      4.360000  
1 1 1 22 25 11 o 8.785000 2.304000  9.627000 3.311000  7.943000 3.204000  1.683000       4.608000  
1 1 1 22 25 12 o 8.658000 2.403000  8.579000 3.506000  8.737000 3.287000  -0.1580000     4.805000  
1 1 1 22 25 13 o 15.48000 2.939000  ?        ?         15.48000 2.939000  ?              ?         
1 1 1 22 25 14 o 25.82000 2.006000  ?        ?         25.82000 2.006000  ?              ?         
1 1 1 22 25 15 f 12.22000 3.455000  ?        ?         12.22000 3.455000  ?              ?         
1 1 1 22 25 16 o 19.25000 2.387000  ?        ?         19.25000 2.387000  ?              ?         
1 1 1 22 25 17 o 19.40000 2.308000  ?        ?         19.40000 2.308000  ?              ?         
1 1 1 22 25 18 o 7.483000 3.137000  ?        ?         7.483000 3.137000  ?              ?         
1 1 1 22 25 19 o 12.06000 3.180000  ?        ?         12.06000 3.180000  ?              ?         
1 1 1 22 26 0  o 5.563000 3.334000  5.563000 3.334000  5.563000 3.334000  0.000000       0.000000  
1 1 1 22 26 1  o 7.631000 2.133000  6.387000 2.958000  8.876000 3.075000  -2.489000      4.267000  
1 1 1 22 26 2  o 8.975000 2.356000  9.748000 3.590000  8.201000 3.051000  1.547000       4.711000  
1 1 1 22 26 3  f 17.85000 1.762000  17.66000 2.877000  18.03000 2.034000  -0.3774000     3.524000  
1 1 1 22 26 4  o 9.491000 2.508000  7.530000 3.274000  11.45000 3.799000  -3.922000      5.015000  
1 1 1 22 26 5  o 10.82000 2.647000  10.39000 3.693000  11.24000 3.795000  -0.8504000     5.295000  
1 1 1 22 26 6  o 12.06000 2.383000  9.857000 3.654000  14.26000 3.062000  -4.400000      4.767000  
1 1 1 22 26 7  o 7.872000 2.327000  9.044000 3.578000  6.700000 2.978000  2.344000       4.655000  
1 1 1 22 26 8  o 16.19000 1.895000  14.93000 2.769000  17.46000 2.588000  -2.539000      3.790000  
1 1 1 22 26 9  f 22.70000 1.573000  21.79000 2.406000  23.61000 2.026000  -1.824000      3.145000  
1 1 1 22 26 10 o 12.71000 2.405000  10.88000 3.685000  14.55000 3.092000  -3.672000      4.810000  
1 1 1 22 26 11 o 12.19000 2.449000  10.13000 3.689000  14.26000 3.221000  -4.131000      4.897000  
1 1 1 22 26 12 o 9.911000 2.428000  7.974000 3.392000  11.85000 3.474000  -3.874000      4.856000  
1 1 1 22 26 13 o 21.32000 2.201000  ?        ?         21.32000 2.201000  ?              ?         
1 1 1 22 26 14 f 13.92000 3.134000  ?        ?         13.92000 3.134000  ?              ?         
1 1 1 22 26 15 o 10.15000 3.386000  ?        ?         10.15000 3.386000  ?              ?         
1 1 1 22 27 0  o 9.599000 4.466000  9.599000 4.466000  9.599000 4.466000  0.000000       0.000000  
1 1 1 22 27 1  o 10.43000 2.538000  9.759000 3.578000  11.09000 3.600000  -1.335000      5.076000  
1 1 1 22 27 2  o 13.08000 3.508000  13.08000 3.508000  ?        ?         ?              ?         
1 1 1 22 27 3  o 10.34000 2.626000  10.72000 3.632000  9.953000 3.794000  0.7712000      5.252000  
1 1 1 22 27 4  o 13.52000 2.605000  13.05000 3.549000  13.99000 3.814000  -0.9360000     5.209000  
1 1 1 22 27 5  o 8.603000 2.513000  7.910000 3.344000  9.296000 3.752000  -1.386000      5.025000  
1 1 1 22 27 6  o 8.771000 2.465000  9.752000 3.533000  7.790000 3.439000  1.962000       4.930000  
1 1 1 22 27 7  o 11.60000 2.594000  12.90000 3.444000  10.31000 3.880000  2.590000       5.189000  
1 1 1 22 27 8  o 11.27000 2.267000  10.24000 3.580000  12.30000 2.780000  -2.052000      4.533000  
1 1 1 22 27 9  o 11.88000 2.256000  10.53000 3.644000  13.22000 2.660000  -2.696000      4.511000  
1 1 1 22 27 10 o 15.13000 2.203000  12.57000 3.632000  17.69000 2.493000  -5.123000      4.406000  
1 1 1 22 28 0  o 14.04000 3.921000  14.04000 3.921000  14.04000 3.921000  0.000000       0.000000  
1 1 1 22 28 1  o 12.26000 3.536000  12.26000 3.536000  ?        ?         ?              ?         
1 1 1 22 28 2  f 10.38000 3.545000  10.38000 3.545000  ?        ?         ?              ?         
1 1 1 22 28 3  o 11.58000 3.591000  11.58000 3.591000  ?        ?         ?              ?         
1 1 1 22 28 4  o 7.570000 3.276000  7.570000 3.276000  ?        ?         ?              ?         
1 1 1 22 28 5  o 8.502000 2.503000  7.904000 3.387000  9.099000 3.687000  -1.195000      5.007000  
1 1 1 22 28 6  o 9.339000 2.593000  8.798000 3.545000  9.880000 3.785000  -1.082000      5.186000  
1 1 1 22 28 7  o 14.36000 3.777000  ?        ?         14.36000 3.777000  ?              ?         
1 1 1 22 28 8  o 7.622000 3.433000  ?        ?         7.622000 3.433000  ?              ?         
1 1 1 23 0  1  f 12.36000 2.132000  12.36000 2.132000  12.36000 2.132000  0.000000       0.000000  
1 1 1 23 0  2  o 26.21000 1.032000  26.21000 1.032000  26.21000 1.032000  0.000000       0.000000  
1 1 1 23 0  3  o 10.02000 2.740000  10.02000 2.740000  10.02000 2.740000  0.000000       0.000000  
1 1 1 23 0  4  o 4.740000 2.820000  4.740000 2.820000  4.740000 2.820000  0.000000       0.000000  
1 1 1 23 0  5  o 3.126000 2.167000  3.126000 2.167000  3.126000 2.167000  0.000000       0.000000  
1 1 1 23 0  6  o 4.146000 2.630000  4.146000 2.630000  4.146000 2.630000  0.000000       0.000000  
1 1 1 23 0  7  o 18.77000 1.341000  18.77000 1.341000  18.77000 1.341000  0.000000       0.000000  
1 1 1 23 0  8  o 4.400000 2.721000  4.400000 2.721000  4.400000 2.721000  0.000000       0.000000  
1 1 1 23 0  9  o 7.499000 3.142000  7.499000 3.142000  7.499000 3.142000  0.000000       0.000000  
1 1 1 23 0  10 o 8.784000 3.025000  8.784000 3.025000  8.784000 3.025000  0.000000       0.000000  
1 1 1 23 0  11 o 5.870000 3.101000  5.870000 3.101000  5.870000 3.101000  0.000000       0.000000  
1 1 1 23 0  12 o 13.84000 1.890000  13.84000 1.890000  13.84000 1.890000  0.000000       0.000000  
1 1 1 23 0  13 o 4.672000 2.816000  4.672000 2.816000  4.672000 2.816000  0.000000       0.000000  
1 1 1 23 0  14 o 29.46000 0.9716000 29.46000 0.9716000 29.46000 0.9716000 0.000000       0.000000  
1 1 1 23 0  15 o 34.23000 0.9129000 34.23000 0.9129000 34.23000 0.9129000 0.000000       0.000000  
1 1 1 23 0  16 o 45.00000 0.8732000 45.00000 0.8732000 45.00000 0.8732000 0.000000       0.000000  
1 1 1 23 0  17 o 30.64000 0.9897000 30.64000 0.9897000 30.64000 0.9897000 0.000000       0.000000  
1 1 1 23 0  18 o 29.46000 1.032000  29.46000 1.032000  29.46000 1.032000  0.000000       0.000000  
1 1 1 23 0  19 o 4.436000 2.753000  4.436000 2.753000  4.436000 2.753000  0.000000       0.000000  
1 1 1 23 0  20 o 5.410000 3.016000  5.410000 3.016000  5.410000 3.016000  0.000000       0.000000  
1 1 1 23 0  21 o 35.28000 0.9361000 35.28000 0.9361000 35.28000 0.9361000 0.000000       0.000000  
1 1 1 23 0  22 o 37.36000 1.031000  37.36000 1.031000  37.36000 1.031000  0.000000       0.000000  
1 1 1 23 0  23 o 22.05000 1.246000  22.05000 1.246000  22.05000 1.246000  0.000000       0.000000  
1 1 1 23 0  24 o 14.60000 1.808000  14.60000 1.808000  14.60000 1.808000  0.000000       0.000000  
1 1 1 23 0  25 o 7.825000 4.096000  7.825000 4.096000  7.825000 4.096000  0.000000       0.000000  
1 1 1 23 0  26 o 9.119000 3.940000  9.119000 3.940000  9.119000 3.940000  0.000000       0.000000  
1 1 1 23 0  27 o 4.142000 2.893000  4.142000 2.893000  4.142000 2.893000  0.000000       0.000000  
1 1 1 23 0  28 o 16.93000 3.012000  16.93000 3.012000  16.93000 3.012000  0.000000       0.000000  
1 1 1 23 0  29 o 28.53000 2.585000  28.53000 2.585000  28.53000 2.585000  0.000000       0.000000  
1 1 1 23 1  0  o 41.78000 0.8544000 41.78000 0.8544000 41.78000 0.8544000 0.000000       0.000000  
1 1 1 23 1  1  o 28.81000 0.7303000 27.61000 1.102000  30.01000 0.9586000 -2.405000      1.461000  
1 1 1 23 1  2  o 33.83000 0.6362000 33.82000 0.8954000 33.84000 0.9041000 -0.2497000E-01 1.272000  
1 1 1 23 1  3  o 15.93000 1.097000  15.56000 1.609000  16.30000 1.491000  -0.7387000     2.194000  
1 1 1 23 1  4  o 22.87000 0.8071000 22.48000 1.165000  23.25000 1.118000  -0.7664000     1.614000  
1 1 1 23 1  5  o 16.04000 1.110000  17.09000 1.455000  14.99000 1.677000  2.100000       2.221000  
1 1 1 23 1  6  o 39.18000 0.6129000 39.74000 0.8660000 38.63000 0.8675000 1.117000       1.226000  
1 1 1 23 1  7  o 23.36000 0.8065000 23.10000 1.149000  23.62000 1.132000  -0.5138000     1.613000  
1 1 1 23 1  8  o 12.58000 1.540000  12.15000 2.410000  13.01000 1.917000  -0.8603000     3.080000  
1 1 1 23 1  9  o 9.479000 1.744000  10.77000 2.331000  8.188000 2.596000  2.583000       3.489000  
1 1 1 23 1  10 o 34.36000 0.6459000 34.71000 0.9154000 34.02000 0.9115000 0.6939000      1.292000  
1 1 1 23 1  11 o 29.77000 0.6920000 30.42000 0.9664000 29.13000 0.9908000 1.297000       1.384000  
1 1 1 23 1  12 o 38.06000 0.6279000 37.69000 0.8846000 38.42000 0.8912000 -0.7290000     1.256000  
1 1 1 23 1  13 o 28.45000 0.7076000 28.19000 1.007000  28.71000 0.9940000 -0.5203000     1.415000  
1 1 1 23 1  14 o 11.96000 1.522000  13.84000 1.817000  10.08000 2.442000  3.766000       3.044000  
1 1 1 23 1  15 o 21.66000 0.8562000 22.02000 1.203000  21.30000 1.218000  0.7153000      1.712000  
1 1 1 23 1  16 o 31.33000 0.6833000 31.17000 0.9676000 31.48000 0.9650000 -0.3094000     1.367000  
1 1 1 23 1  17 o 39.60000 0.6307000 39.65000 0.8927000 39.55000 0.8912000 0.1041000      1.261000  
1 1 1 23 1  18 o 21.90000 0.8697000 21.91000 1.224000  21.88000 1.236000  0.2343000E-01  1.739000  
1 1 1 23 1  19 o 36.23000 0.6473000 35.99000 0.9215000 36.48000 0.9094000 -0.4930000     1.295000  
1 1 1 23 1  20 o 9.091000 1.830000  10.83000 2.417000  7.355000 2.749000  3.473000       3.660000  
1 1 1 23 1  21 o 15.00000 1.218000  14.66000 1.767000  15.35000 1.678000  -0.6853000     2.437000  
1 1 1 23 1  22 o 13.11000 1.420000  13.06000 2.003000  13.17000 2.013000  -0.1118000     2.839000  
1 1 1 23 1  23 o 20.08000 0.9952000 19.33000 1.514000  20.82000 1.292000  -1.488000      1.990000  
1 1 1 23 1  24 o 10.80000 1.741000  9.941000 2.706000  11.65000 2.190000  -1.711000      3.481000  
1 1 1 23 1  25 o 9.193000 2.043000  10.45000 3.152000  7.941000 2.600000  2.505000       4.086000  
1 1 1 23 1  26 o 32.54000 1.022000  32.44000 1.615000  32.64000 1.252000  -0.1954000     2.043000  
1 1 1 23 1  27 o 22.08000 1.579000  23.52000 2.067000  20.65000 2.387000  2.871000       3.157000  
1 1 1 23 1  28 o 15.44000 2.536000  15.79000 3.011000  15.08000 4.082000  0.7041000      5.072000  
1 1 1 23 1  29 f 15.77000 3.161000  15.77000 3.161000  ?        ?         ?              ?         
1 1 1 23 2  0  o 49.62000 0.8533000 49.62000 0.8533000 49.62000 0.8533000 0.000000       0.000000  
1 1 1 23 2  1  o 35.47000 0.7131000 35.85000 1.002000  35.08000 1.015000  0.7761000      1.426000  
1 1 1 23 2  2  o 18.57000 0.9697000 18.61000 1.369000  18.54000 1.374000  0.7442000E-01  1.939000  
1 1 1 23 2  3  o 21.45000 0.8617000 22.55000 1.170000  20.36000 1.265000  2.190000       1.723000  
1 1 1 23 2  4  o 20.16000 0.9054000 19.14000 1.343000  21.18000 1.215000  -2.036000      1.811000  
1 1 1 23 2  5  o 25.45000 0.7458000 25.88000 1.039000  25.02000 1.071000  0.8594000      1.492000  
1 1 1 23 2  6  o 18.06000 0.9937000 16.76000 1.497000  19.36000 1.307000  -2.593000      1.987000  
1 1 1 23 2  7  o 7.884000 1.810000  6.982000 2.559000  8.786000 2.560000  -1.804000      3.620000  
1 1 1 23 2  8  o 6.096000 1.744000  6.805000 2.582000  5.387000 2.344000  1.418000       3.487000  
1 1 1 23 2  9  o 15.94000 1.121000  16.21000 1.562000  15.66000 1.609000  0.5567000      2.242000  
1 1 1 23 2  10 f 8.551000 1.827000  7.809000 2.628000  9.294000 2.539000  -1.485000      3.654000  
1 1 1 23 2  11 o 36.18000 0.6344000 36.10000 0.8994000 36.26000 0.8948000 -0.1672000     1.269000  
1 1 1 23 2  12 o 13.55000 1.315000  13.81000 1.799000  13.28000 1.919000  0.5314000      2.630000  
1 1 1 23 2  13 o 17.65000 1.019000  18.51000 1.360000  16.79000 1.517000  1.722000       2.038000  
1 1 1 23 2  14 o 33.39000 0.6538000 33.21000 0.9270000 33.56000 0.9223000 -0.3473000     1.308000  
1 1 1 23 2  15 o 26.91000 0.7421000 27.60000 1.026000  26.22000 1.072000  1.383000       1.484000  
1 1 1 23 2  16 o 18.24000 0.9868000 17.88000 1.422000  18.60000 1.369000  -0.7185000     1.974000  
1 1 1 23 2  17 o 15.78000 1.216000  16.29000 1.600000  15.26000 1.832000  1.025000       2.432000  
1 1 1 23 2  18 o 5.552000 1.692000  5.986000 2.497000  5.117000 2.285000  0.8685000      3.385000  
1 1 1 23 2  19 o 34.95000 0.6539000 35.24000 0.9307000 34.65000 0.9187000 0.5899000      1.308000  
1 1 1 23 2  20 o 8.994000 1.858000  9.075000 2.631000  8.914000 2.625000  0.1610000      3.716000  
1 1 1 23 2  21 o 44.57000 0.6649000 44.49000 0.9884000 44.64000 0.8898000 -0.1463000     1.330000  
1 1 1 23 2  22 o 5.214000 1.643000  5.341000 2.367000  5.086000 2.280000  0.2547000      3.287000  
1 1 1 23 2  23 o 19.76000 0.9562000 20.62000 1.329000  18.90000 1.375000  1.712000       1.912000  
1 1 1 23 2  24 o 7.351000 1.948000  6.699000 2.890000  8.003000 2.612000  -1.304000      3.895000  
1 1 1 23 2  25 o 8.991000 2.193000  9.520000 3.541000  8.461000 2.586000  1.059000       4.385000  
1 1 1 23 2  26 o 8.111000 2.152000  8.775000 3.415000  7.447000 2.620000  1.328000       4.304000  
1 1 1 23 2  27 o 11.32000 2.602000  11.32000 4.271000  11.32000 2.974000  -0.3709000E-02 5.205000  
1 1 1 23 2  28 o 9.409000 4.011000  9.409000 4.011000  ?        ?         ?              ?         
1 1 1 23 2  29 o 8.990000 3.539000  8.990000 3.539000  ?        ?         ?              ?         
1 1 1 23 2  30 o 5.531000 2.684000  5.531000 2.684000  ?        ?         ?              ?         
1 1 1 23 3  0  o 23.55000 1.128000  23.55000 1.128000  23.55000 1.128000  0.000000       0.000000  
1 1 1 23 3  1  o 20.11000 0.9084000 19.50000 1.328000  20.73000 1.240000  -1.222000      1.817000  
1 1 1 23 3  2  o 20.04000 1.017000  19.41000 1.489000  20.66000 1.387000  -1.251000      2.035000  
1 1 1 23 3  3  o 49.36000 0.6127000 49.25000 0.8685000 49.48000 0.8645000 -0.2362000     1.225000  
1 1 1 23 3  4  o 47.52000 0.6101000 47.23000 0.8633000 47.81000 0.8624000 -0.5781000     1.220000  
1 1 1 23 3  5  o 23.13000 1.015000  19.71000 1.459000  26.56000 1.411000  -6.849000      2.030000  
1 1 1 23 3  6  o 6.658000 1.813000  6.697000 2.574000  6.620000 2.555000  0.7731000E-01  3.627000  
1 1 1 23 3  7  o 32.97000 0.6525000 33.27000 0.9203000 32.67000 0.9252000 0.5965000      1.305000  
1 1 1 23 3  8  o 17.37000 1.052000  17.54000 1.492000  17.20000 1.484000  0.3305000      2.105000  
1 1 1 23 3  9  f 20.79000 0.8907000 20.83000 1.267000  20.74000 1.253000  0.9586000E-01  1.781000  
1 1 1 23 3  10 f 29.95000 0.6865000 30.11000 0.9772000 29.79000 0.9646000 0.3186000      1.373000  
1 1 1 23 3  11 o 14.89000 1.216000  15.22000 1.676000  14.56000 1.763000  0.6592000      2.432000  
1 1 1 23 3  12 o 32.35000 0.6671000 31.94000 0.9489000 32.75000 0.9379000 -0.8150000     1.334000  
1 1 1 23 3  13 o 21.80000 0.8644000 21.55000 1.243000  22.04000 1.202000  -0.4891000     1.729000  
1 1 1 23 3  14 o 22.73000 0.8194000 22.85000 1.153000  22.62000 1.165000  0.2349000      1.639000  
1 1 1 23 3  15 o 22.88000 0.8654000 22.90000 1.158000  22.85000 1.287000  0.5021000E-01  1.731000  
1 1 1 23 3  16 o 25.01000 0.7651000 24.36000 1.112000  25.66000 1.051000  -1.302000      1.530000  
1 1 1 23 3  17 o 25.86000 0.7609000 26.02000 1.086000  25.69000 1.066000  0.3348000      1.522000  
1 1 1 23 3  18 o 33.78000 0.6688000 33.85000 0.9615000 33.72000 0.9300000 0.1359000      1.338000  
1 1 1 23 3  19 o 44.10000 0.6579000 44.72000 0.9925000 43.48000 0.8639000 1.237000       1.316000  
1 1 1 23 3  20 o 17.41000 1.046000  17.34000 1.519000  17.49000 1.440000  -0.1429000     2.093000  
1 1 1 23 3  21 o 18.46000 0.9967000 18.49000 1.435000  18.43000 1.384000  0.6268000E-01  1.993000  
1 1 1 23 3  22 o 10.88000 1.633000  9.144000 2.579000  12.63000 2.003000  -3.481000      3.266000  
1 1 1 23 3  23 o 16.38000 1.376000  16.75000 2.218000  16.01000 1.629000  0.7384000      2.752000  
1 1 1 23 3  24 o 22.41000 1.201000  23.43000 2.061000  21.40000 1.233000  2.026000       2.402000  
1 1 1 23 3  25 o 18.54000 2.148000  15.97000 4.110000  21.11000 1.251000  -5.148000      4.296000  
1 1 1 23 3  26 o 12.46000 2.276000  10.94000 4.179000  13.97000 1.805000  -3.034000      4.552000  
1 1 1 23 3  27 o 27.63000 1.468000  28.20000 1.772000  27.06000 2.342000  1.144000       2.937000  
1 1 1 23 3  28 o 8.205000 2.430000  6.309000 2.950000  10.10000 3.862000  -3.793000      4.860000  
1 1 1 23 3  29 o 15.85000 3.158000  15.85000 3.158000  ?        ?         ?              ?         
1 1 1 23 3  30 o 12.38000 4.375000  12.38000 4.375000  ?        ?         ?              ?         
1 1 1 23 4  0  o 14.42000 1.783000  14.42000 1.783000  14.42000 1.783000  0.000000       0.000000  
1 1 1 23 4  1  o 27.54000 0.7187000 28.40000 0.9933000 26.68000 1.039000  1.715000       1.437000  
1 1 1 23 4  2  o 21.45000 0.8693000 21.63000 1.213000  21.26000 1.245000  0.3708000      1.739000  
1 1 1 23 4  3  o 30.77000 0.6766000 30.59000 0.9600000 30.94000 0.9537000 -0.3466000     1.353000  
1 1 1 23 4  4  o 42.38000 0.6113000 43.05000 0.8709000 41.71000 0.8582000 1.339000       1.223000  
1 1 1 23 4  5  o 27.37000 0.8529000 27.94000 1.189000  26.80000 1.223000  1.136000       1.706000  
1 1 1 23 4  6  o 34.53000 0.6472000 34.96000 0.9141000 34.11000 0.9165000 0.8439000      1.294000  
1 1 1 23 4  7  o 27.47000 0.7243000 28.00000 1.018000  26.95000 1.031000  1.047000       1.449000  
1 1 1 23 4  8  o 22.81000 0.8271000 22.98000 1.160000  22.65000 1.179000  0.3343000      1.654000  
1 1 1 23 4  9  o 38.40000 0.6309000 38.62000 0.8929000 38.17000 0.8915000 0.4499000      1.262000  
1 1 1 23 4  10 o 17.30000 1.060000  17.18000 1.514000  17.43000 1.484000  -0.2420000     2.120000  
1 1 1 23 4  11 o 19.43000 0.9510000 19.23000 1.345000  19.62000 1.345000  -0.3867000     1.902000  
1 1 1 23 4  12 o 20.42000 0.9130000 19.75000 1.327000  21.10000 1.254000  -1.350000      1.826000  
1 1 1 23 4  13 o 21.25000 0.9277000 21.64000 1.214000  20.85000 1.403000  0.7898000      1.855000  
1 1 1 23 4  14 o 23.00000 0.8190000 22.85000 1.180000  23.15000 1.136000  -0.2990000     1.638000  
1 1 1 23 4  15 f 30.28000 0.6817000 30.12000 0.9818000 30.45000 0.9458000 -0.3247000     1.363000  
1 1 1 23 4  16 o 22.92000 0.8532000 22.81000 1.283000  23.02000 1.124000  -0.2127000     1.706000  
1 1 1 23 4  17 o 13.68000 1.327000  14.69000 1.806000  12.68000 1.944000  2.007000       2.653000  
1 1 1 23 4  18 o 42.40000 0.6178000 42.60000 0.8864000 42.19000 0.8606000 0.4129000      1.236000  
1 1 1 23 4  19 o 7.131000 1.834000  7.048000 2.619000  7.213000 2.568000  -0.1644000     3.668000  
1 1 1 23 4  20 o 12.78000 1.381000  13.49000 1.815000  12.06000 2.082000  1.435000       2.762000  
1 1 1 23 4  21 o 34.51000 0.6574000 34.52000 0.9394000 34.50000 0.9200000 0.2654000E-01  1.315000  
1 1 1 23 4  22 o 26.72000 0.7541000 26.30000 1.073000  27.14000 1.060000  -0.8333000     1.508000  
1 1 1 23 4  23 o 23.03000 1.684000  21.81000 3.161000  24.24000 1.161000  -2.425000      3.367000  
1 1 1 23 4  24 o 37.70000 1.166000  36.05000 2.148000  39.35000 0.9049000 -3.298000      2.331000  
1 1 1 23 4  25 o 7.547000 2.149000  8.630000 3.462000  6.464000 2.548000  2.166000       4.299000  
1 1 1 23 4  26 o 8.009000 2.318000  8.571000 3.407000  7.448000 3.143000  1.123000       4.635000  
1 1 1 23 4  27 o 24.95000 1.646000  23.36000 3.037000  26.54000 1.273000  -3.185000      3.293000  
1 1 1 23 4  28 o 7.670000 2.479000  8.086000 3.691000  7.254000 3.311000  0.8319000      4.958000  
1 1 1 23 4  29 o 39.47000 2.159000  39.47000 2.159000  ?        ?         ?              ?         
1 1 1 23 4  30 o 6.930000 3.316000  6.930000 3.316000  ?        ?         ?              ?         
1 1 1 23 4  31 o 12.60000 4.269000  12.60000 4.269000  ?        ?         ?              ?         
1 1 1 23 5  0  o 25.29000 1.082000  25.29000 1.082000  25.29000 1.082000  0.000000       0.000000  
1 1 1 23 5  1  o 19.34000 0.9437000 19.28000 1.338000  19.39000 1.331000  -0.1094000     1.887000  
1 1 1 23 5  2  o 20.78000 0.8843000 20.41000 1.269000  21.16000 1.232000  -0.7446000     1.769000  
1 1 1 23 5  3  o 11.00000 1.639000  9.988000 2.468000  12.01000 2.157000  -2.018000      3.277000  
1 1 1 23 5  4  o 23.34000 0.8733000 24.07000 1.127000  22.62000 1.334000  1.454000       1.747000  
1 1 1 23 5  5  o 42.52000 0.6126000 42.29000 0.8693000 42.75000 0.8634000 -0.4646000     1.225000  
1 1 1 23 5  6  o 29.66000 0.6968000 29.39000 0.9908000 29.94000 0.9799000 -0.5439000     1.394000  
1 1 1 23 5  7  o 25.67000 0.7641000 25.16000 1.096000  26.18000 1.065000  -1.015000      1.528000  
1 1 1 23 5  8  o 22.89000 0.8370000 22.58000 1.200000  23.19000 1.167000  -0.6121000     1.674000  
1 1 1 23 5  9  o 35.97000 0.6442000 36.38000 0.9092000 35.55000 0.9129000 0.8252000      1.288000  
1 1 1 23 5  10 o 43.83000 0.6678000 43.75000 0.8728000 43.91000 1.011000  -0.1549000     1.336000  
1 1 1 23 5  11 o 24.09000 0.8063000 23.16000 1.170000  25.02000 1.110000  -1.858000      1.613000  
1 1 1 23 5  12 o 15.31000 1.167000  15.05000 1.695000  15.58000 1.604000  -0.5304000     2.334000  
1 1 1 23 5  13 o 8.636000 1.820000  9.417000 2.566000  7.855000 2.581000  1.561000       3.640000  
1 1 1 23 5  14 o 22.98000 0.8351000 22.93000 1.261000  23.03000 1.095000  -0.1028000     1.670000  
1 1 1 23 5  15 o 6.215000 1.764000  6.572000 2.574000  5.859000 2.412000  0.7136000      3.527000  
1 1 1 23 5  16 o 23.34000 0.8020000 23.62000 1.157000  23.05000 1.111000  0.5739000      1.604000  
1 1 1 23 5  17 o 27.73000 0.7141000 27.84000 1.036000  27.61000 0.9833000 0.2246000      1.428000  
1 1 1 23 5  18 o 24.07000 0.7855000 24.31000 1.127000  23.82000 1.094000  0.4925000      1.571000  
1 1 1 23 5  19 o 8.653000 1.850000  8.755000 2.643000  8.551000 2.589000  0.2038000      3.700000  
1 1 1 23 5  20 o 35.23000 0.6416000 34.45000 0.9220000 36.02000 0.8925000 -1.569000      1.283000  
1 1 1 23 5  21 o 11.14000 1.706000  10.55000 2.630000  11.72000 2.173000  -1.175000      3.411000  
1 1 1 23 5  22 o 43.27000 0.8324000 41.91000 1.413000  44.63000 0.8800000 -2.711000      1.665000  
1 1 1 23 5  23 o 12.11000 1.977000  9.808000 3.528000  14.41000 1.783000  -4.605000      3.953000  
1 1 1 23 5  24 o 9.621000 2.517000  9.821000 4.022000  9.420000 3.027000  0.4003000      5.034000  
1 1 1 23 5  25 o 8.331000 2.304000  8.693000 3.797000  7.969000 2.612000  0.7239000      4.609000  
1 1 1 23 5  26 o 9.822000 2.522000  10.90000 4.148000  8.746000 2.871000  2.152000       5.045000  
1 1 1 23 5  27 o 17.23000 2.310000  11.96000 4.385000  22.50000 1.459000  -10.54000      4.621000  
1 1 1 23 5  28 o 6.899000 2.302000  6.636000 3.213000  7.163000 3.298000  -0.5270000     4.604000  
1 1 1 23 5  29 o 9.620000 2.785000  10.70000 4.224000  8.535000 3.631000  2.169000       5.571000  
1 1 1 23 5  30 o 8.160000 3.696000  8.160000 3.696000  ?        ?         ?              ?         
1 1 1 23 5  31 o 9.216000 3.920000  9.216000 3.920000  ?        ?         ?              ?         
1 1 1 23 6  0  o 8.047000 3.131000  8.047000 3.131000  8.047000 3.131000  0.000000       0.000000  
1 1 1 23 6  1  o 16.27000 1.143000  14.00000 1.818000  18.55000 1.386000  -4.546000      2.286000  
1 1 1 23 6  2  o 19.38000 1.060000  20.16000 1.449000  18.60000 1.548000  1.560000       2.120000  
1 1 1 23 6  3  o 51.27000 0.6154000 51.06000 0.8676000 51.47000 0.8731000 -0.4090000     1.231000  
1 1 1 23 6  4  o 25.63000 0.8670000 26.10000 1.183000  25.16000 1.268000  0.9461000      1.734000  
1 1 1 23 6  5  o 23.24000 0.8309000 22.72000 1.177000  23.77000 1.173000  -1.047000      1.662000  
1 1 1 23 6  6  o 19.05000 0.9691000 18.81000 1.363000  19.30000 1.378000  -0.4842000     1.938000  
1 1 1 23 6  7  o 27.66000 0.7279000 26.99000 1.039000  28.33000 1.020000  -1.338000      1.456000  
1 1 1 23 6  8  o 9.630000 1.853000  10.42000 2.392000  8.842000 2.831000  1.574000       3.706000  
1 1 1 23 6  9  o 11.57000 1.565000  13.53000 1.859000  9.604000 2.519000  3.923000       3.131000  
1 1 1 23 6  10 o 21.18000 0.8718000 21.32000 1.218000  21.04000 1.247000  0.2810000      1.744000  
1 1 1 23 6  11 o 7.715000 1.883000  8.339000 2.740000  7.091000 2.583000  1.248000       3.765000  
1 1 1 23 6  12 o 27.28000 0.7502000 27.09000 1.141000  27.47000 0.9747000 -0.3781000     1.500000  
1 1 1 23 6  13 o 8.832000 1.779000  8.686000 2.569000  8.977000 2.462000  -0.2914000     3.558000  
1 1 1 23 6  14 o 14.60000 1.191000  14.14000 1.798000  15.07000 1.563000  -0.9243000     2.382000  
1 1 1 23 6  15 o 26.65000 0.7288000 25.99000 1.078000  27.31000 0.9808000 -1.319000      1.458000  
1 1 1 23 6  16 o 9.331000 1.755000  8.362000 2.648000  10.30000 2.304000  -1.939000      3.510000  
1 1 1 23 6  17 o 15.77000 1.128000  14.68000 1.738000  16.86000 1.437000  -2.184000      2.255000  
1 1 1 23 6  18 o 15.39000 1.155000  15.96000 1.608000  14.82000 1.658000  1.141000       2.309000  
1 1 1 23 6  19 f 34.97000 0.6808000 34.51000 1.031000  35.43000 0.8892000 -0.9179000     1.362000  
1 1 1 23 6  20 o 15.39000 1.174000  15.97000 1.616000  14.81000 1.704000  1.160000       2.348000  
1 1 1 23 6  21 o 40.20000 0.8283000 40.62000 1.404000  39.77000 0.8797000 0.8579000      1.657000  
1 1 1 23 6  22 o 19.94000 2.094000  16.94000 3.897000  22.93000 1.534000  -5.989000      4.188000  
1 1 1 23 6  23 o 19.59000 1.898000  19.34000 3.553000  19.84000 1.334000  -0.4983000     3.795000  
1 1 1 23 6  24 o 15.20000 2.290000  13.09000 4.325000  17.32000 1.504000  -4.222000      4.579000  
1 1 1 23 6  25 o 16.73000 2.225000  16.84000 3.975000  16.63000 2.002000  0.2121000      4.451000  
1 1 1 23 6  26 o 16.86000 2.255000  14.99000 4.174000  18.73000 1.709000  -3.740000      4.510000  
1 1 1 23 6  27 f 20.06000 1.992000  19.27000 3.689000  20.85000 1.506000  -1.579000      3.984000  
1 1 1 23 6  28 o 23.76000 1.975000  23.67000 3.128000  23.85000 2.412000  -0.1777000     3.951000  
1 1 1 23 6  29 o 8.809000 2.639000  8.196000 3.732000  9.422000 3.731000  -1.226000      5.277000  
1 1 1 23 6  30 o 12.19000 2.908000  13.13000 4.338000  11.25000 3.875000  1.884000       5.817000  
1 1 1 23 6  31 o 21.03000 3.486000  21.03000 3.486000  ?        ?         ?              ?         
1 1 1 23 6  32 o 7.075000 3.333000  7.075000 3.333000  ?        ?         ?              ?         
1 1 1 23 7  0  o 22.89000 1.169000  22.89000 1.169000  22.89000 1.169000  0.000000       0.000000  
1 1 1 23 7  1  o 12.39000 1.457000  12.44000 2.071000  12.34000 2.050000  0.9154000E-01  2.914000  
1 1 1 23 7  2  o 14.24000 1.272000  13.88000 1.826000  14.60000 1.770000  -0.7162000     2.543000  
1 1 1 23 7  3  o 12.57000 1.475000  11.13000 2.281000  14.02000 1.870000  -2.892000      2.949000  
1 1 1 23 7  4  o 20.20000 0.9824000 19.40000 1.486000  20.99000 1.285000  -1.596000      1.965000  
1 1 1 23 7  5  o 38.88000 0.6819000 39.08000 0.8811000 38.68000 1.041000  0.3993000      1.364000  
1 1 1 23 7  6  o 23.64000 0.8994000 25.02000 1.110000  22.25000 1.415000  2.775000       1.799000  
1 1 1 23 7  7  o 20.11000 0.9297000 21.37000 1.231000  18.86000 1.394000  2.513000       1.859000  
1 1 1 23 7  8  o 36.38000 0.6301000 36.20000 0.8977000 36.55000 0.8843000 -0.3560000     1.260000  
1 1 1 23 7  9  o 18.96000 1.004000  18.19000 1.530000  19.72000 1.300000  -1.525000      2.008000  
1 1 1 23 7  10 o 25.14000 0.7573000 24.18000 1.107000  26.09000 1.033000  -1.905000      1.515000  
1 1 1 23 7  11 o 8.104000 1.824000  7.792000 2.634000  8.415000 2.525000  -0.6227000     3.649000  
1 1 1 23 7  12 o 34.10000 0.6394000 34.17000 0.9228000 34.02000 0.8852000 0.1550000      1.279000  
1 1 1 23 7  13 o 37.89000 0.6214000 37.24000 0.9052000 38.53000 0.8515000 -1.282000      1.243000  
1 1 1 23 7  14 o 11.36000 1.570000  10.81000 2.387000  11.91000 2.039000  -1.107000      3.139000  
1 1 1 23 7  15 o 15.92000 1.097000  16.21000 1.582000  15.62000 1.521000  0.5940000      2.194000  
1 1 1 23 7  16 f 8.664000 1.857000  8.806000 2.709000  8.523000 2.541000  0.2828000      3.714000  
1 1 1 23 7  17 o 11.78000 1.569000  10.88000 2.474000  12.68000 1.932000  -1.803000      3.139000  
1 1 1 23 7  18 o 7.873000 1.808000  8.795000 2.565000  6.952000 2.549000  1.843000       3.616000  
1 1 1 23 7  19 o 27.42000 0.7214000 27.21000 1.046000  27.63000 0.9936000 -0.4131000     1.443000  
1 1 1 23 7  20 o 29.94000 1.061000  27.76000 1.766000  32.13000 1.175000  -4.364000      2.122000  
1 1 1 23 7  21 o 11.72000 2.330000  11.16000 4.185000  12.29000 2.049000  -1.139000      4.660000  
1 1 1 23 7  22 o 17.21000 2.142000  16.76000 4.025000  17.66000 1.467000  -0.9056000     4.284000  
1 1 1 23 7  23 o 29.45000 1.429000  27.49000 2.688000  31.40000 0.9737000 -3.911000      2.859000  
1 1 1 23 7  24 o 19.91000 1.611000  17.16000 2.846000  22.66000 1.509000  -5.501000      3.221000  
1 1 1 23 7  25 o 33.27000 1.364000  30.97000 2.461000  35.57000 1.178000  -4.600000      2.729000  
1 1 1 23 7  26 o 7.531000 2.306000  8.145000 3.702000  6.916000 2.749000  1.228000       4.611000  
1 1 1 23 7  27 f 8.705000 2.294000  8.030000 3.678000  9.381000 2.742000  -1.351000      4.588000  
1 1 1 23 7  28 o 8.567000 2.383000  8.588000 3.855000  8.546000 2.801000  0.4139000E-01  4.765000  
1 1 1 23 7  29 o 32.82000 1.557000  32.85000 2.438000  32.80000 1.939000  0.5318000E-01  3.115000  
1 1 1 23 7  30 o 11.86000 2.786000  10.03000 4.165000  13.69000 3.703000  -3.658000      5.573000  
1 1 1 23 7  31 o 12.74000 4.441000  12.74000 4.441000  ?        ?         ?              ?         
1 1 1 23 7  32 o 7.945000 3.701000  7.945000 3.701000  ?        ?         ?              ?         
1 1 1 23 8  0  o 12.97000 2.087000  12.97000 2.087000  12.97000 2.087000  0.000000       0.000000  
1 1 1 23 8  1  o 24.40000 0.7937000 24.36000 1.123000  24.43000 1.122000  -0.6813000E-01 1.587000  
1 1 1 23 8  2  o 30.80000 0.7358000 30.66000 1.101000  30.95000 0.9766000 -0.2892000     1.472000  
1 1 1 23 8  3  o 45.37000 0.6679000 45.46000 0.8677000 45.29000 1.016000  0.1664000      1.336000  
1 1 1 23 8  4  o 45.19000 0.6143000 45.68000 0.8677000 44.69000 0.8697000 0.9846000      1.229000  
1 1 1 23 8  5  o 33.66000 0.7333000 34.11000 1.016000  33.20000 1.058000  0.9189000      1.467000  
1 1 1 23 8  6  o 13.73000 1.374000  12.53000 2.168000  14.93000 1.690000  -2.402000      2.749000  
1 1 1 23 8  7  o 18.91000 0.9933000 19.30000 1.439000  18.53000 1.369000  0.7644000      1.987000  
1 1 1 23 8  8  o 26.36000 0.7356000 25.58000 1.065000  27.13000 1.015000  -1.559000      1.471000  
1 1 1 23 8  9  o 12.82000 1.375000  12.18000 2.071000  13.47000 1.810000  -1.287000      2.750000  
1 1 1 23 8  10 o 14.10000 1.226000  14.30000 1.733000  13.90000 1.736000  0.4022000      2.453000  
1 1 1 23 8  11 o 18.05000 0.9640000 18.42000 1.367000  17.68000 1.359000  0.7383000      1.928000  
1 1 1 23 8  12 o 18.11000 0.9723000 17.98000 1.412000  18.25000 1.337000  -0.2689000     1.945000  
1 1 1 23 8  13 o 14.89000 1.168000  14.65000 1.708000  15.13000 1.593000  -0.4878000     2.336000  
1 1 1 23 8  14 o 22.60000 0.8576000 22.13000 1.307000  23.07000 1.111000  -0.9381000     1.715000  
1 1 1 23 8  15 o 21.48000 0.9010000 20.90000 1.381000  22.07000 1.158000  -1.167000      1.802000  
1 1 1 23 8  16 o 27.70000 0.7126000 27.75000 1.020000  27.64000 0.9956000 0.1117000      1.425000  
1 1 1 23 8  17 o 5.470000 1.718000  5.634000 2.414000  5.307000 2.446000  0.3268000      3.437000  
1 1 1 23 8  18 o 24.30000 0.7853000 23.54000 1.146000  25.06000 1.074000  -1.520000      1.571000  
1 1 1 23 8  19 o 25.55000 1.095000  24.09000 1.938000  27.01000 1.021000  -2.918000      2.190000  
1 1 1 23 8  20 o 16.24000 1.639000  16.02000 2.896000  16.47000 1.538000  -0.4485000     3.279000  
1 1 1 23 8  21 o 34.27000 1.261000  32.34000 2.353000  36.20000 0.9054000 -3.854000      2.522000  
1 1 1 23 8  22 o 21.89000 1.806000  21.07000 3.422000  22.70000 1.156000  -1.630000      3.612000  
1 1 1 23 8  23 o 12.03000 2.365000  10.29000 4.161000  13.76000 2.249000  -3.467000      4.730000  
1 1 1 23 8  24 o 11.84000 2.490000  11.49000 4.278000  12.19000 2.548000  -0.6985000     4.979000  
1 1 1 23 8  25 o 7.671000 2.304000  7.928000 3.635000  7.413000 2.832000  0.5146000      4.608000  
1 1 1 23 8  26 o 12.21000 2.337000  10.13000 4.146000  14.29000 2.158000  -4.159000      4.674000  
1 1 1 23 8  27 o 15.20000 2.395000  14.92000 4.383000  15.48000 1.935000  -0.5590000     4.791000  
1 1 1 23 8  28 o 25.81000 1.749000  23.08000 3.276000  28.54000 1.223000  -5.459000      3.497000  
1 1 1 23 8  29 o 15.34000 2.753000  13.54000 4.487000  17.14000 3.190000  -3.593000      5.505000  
1 1 1 23 8  30 o 13.69000 2.595000  10.05000 4.164000  17.33000 3.097000  -7.277000      5.190000  
1 1 1 23 8  31 o 7.310000 2.390000  7.890000 3.621000  6.731000 3.122000  1.160000       4.781000  
1 1 1 23 8  32 o 9.344000 3.958000  9.344000 3.958000  ?        ?         ?              ?         
1 1 1 23 9  0  o 23.55000 1.410000  23.55000 1.410000  23.55000 1.410000  0.000000       0.000000  
1 1 1 23 9  1  o 37.27000 0.6345000 38.12000 0.8859000 36.42000 0.9087000 1.697000       1.269000  
1 1 1 23 9  2  o 39.37000 0.6225000 39.44000 0.8820000 39.30000 0.8788000 0.1463000      1.245000  
1 1 1 23 9  3  o 26.80000 0.7347000 27.01000 1.038000  26.58000 1.041000  0.4279000      1.469000  
1 1 1 23 9  4  o 22.65000 0.8560000 22.18000 1.290000  23.13000 1.125000  -0.9464000     1.712000  
1 1 1 23 9  5  o 8.955000 1.769000  8.188000 2.611000  9.722000 2.387000  -1.534000      3.538000  
1 1 1 23 9  6  o 19.27000 0.9235000 19.33000 1.313000  19.20000 1.299000  0.1263000      1.847000  
1 1 1 23 9  7  o 28.64000 0.6897000 28.07000 0.9882000 29.22000 0.9623000 -1.146000      1.379000  
1 1 1 23 9  8  o 22.56000 0.8229000 22.15000 1.190000  22.97000 1.137000  -0.8207000     1.646000  
1 1 1 23 9  9  o 24.38000 0.7659000 24.43000 1.108000  24.33000 1.058000  0.1008000      1.532000  
1 1 1 23 9  10 o 11.00000 1.586000  10.74000 2.344000  11.27000 2.138000  -0.5255000     3.172000  
1 1 1 23 9  11 o 7.065000 1.814000  6.910000 2.581000  7.221000 2.550000  -0.3112000     3.628000  
1 1 1 23 9  12 o 14.56000 1.258000  14.76000 1.871000  14.36000 1.683000  0.4091000      2.517000  
1 1 1 23 9  13 o 10.68000 1.596000  11.26000 2.200000  10.10000 2.312000  1.160000       3.192000  
1 1 1 23 9  14 o 10.72000 1.605000  10.73000 2.307000  10.71000 2.231000  0.1232000E-01  3.210000  
1 1 1 23 9  15 o 14.26000 1.431000  15.08000 1.660000  13.44000 2.330000  1.644000       2.861000  
1 1 1 23 9  16 o 6.170000 1.739000  6.248000 2.471000  6.092000 2.447000  0.1554000      3.478000  
1 1 1 23 9  17 o 7.297000 1.820000  8.666000 2.714000  5.927000 2.426000  2.740000       3.641000  
1 1 1 23 9  18 o 29.26000 0.9708000 28.56000 1.692000  29.95000 0.9525000 -1.388000      1.942000  
1 1 1 23 9  19 o 19.98000 1.369000  19.38000 2.448000  20.58000 1.225000  -1.206000      2.737000  
1 1 1 23 9  20 o 6.911000 2.055000  8.723000 3.422000  5.100000 2.276000  3.623000       4.110000  
1 1 1 23 9  21 o 10.87000 2.463000  12.05000 4.273000  9.685000 2.452000  2.366000       4.927000  
1 1 1 23 9  22 o 30.85000 1.372000  29.45000 2.473000  32.24000 1.187000  -2.791000      2.743000  
1 1 1 23 9  23 o 30.86000 1.434000  28.81000 2.604000  32.92000 1.204000  -4.113000      2.868000  
1 1 1 23 9  24 o 13.25000 2.387000  11.48000 4.264000  15.02000 2.145000  -3.537000      4.773000  
1 1 1 23 9  25 o 12.19000 2.348000  10.15000 4.129000  14.23000 2.238000  -4.081000      4.696000  
1 1 1 23 9  26 o 19.75000 2.019000  20.14000 3.687000  19.37000 1.646000  0.7652000      4.037000  
1 1 1 23 9  27 o 9.808000 2.489000  9.833000 4.158000  9.783000 2.738000  0.4935000E-01  4.978000  
1 1 1 23 9  28 o 17.36000 2.160000  17.95000 3.938000  16.76000 1.776000  1.191000       4.320000  
1 1 1 23 9  29 o 21.77000 2.105000  22.66000 3.157000  20.88000 2.785000  1.785000       4.210000  
1 1 1 23 9  30 o 9.970000 2.775000  10.88000 4.180000  9.064000 3.651000  1.811000       5.550000  
1 1 1 23 9  31 o 16.81000 2.664000  15.91000 4.221000  17.72000 3.252000  -1.814000      5.328000  
1 1 1 23 9  32 o 10.03000 4.094000  10.03000 4.094000  ?        ?         ?              ?         
1 1 1 23 9  33 o 5.772000 2.874000  5.772000 2.874000  ?        ?         ?              ?         
1 1 1 23 10 0  o 21.19000 1.240000  21.19000 1.240000  21.19000 1.240000  0.000000       0.000000  
1 1 1 23 10 1  o 29.97000 0.7139000 29.50000 1.066000  30.43000 0.9494000 -0.9267000     1.428000  
1 1 1 23 10 2  o 30.63000 0.8370000 30.40000 1.386000  30.87000 0.9394000 -0.4687000     1.674000  
1 1 1 23 10 3  o 23.93000 0.7891000 23.86000 1.152000  24.00000 1.078000  -0.1399000     1.578000  
1 1 1 23 10 4  o 22.83000 0.8027000 21.80000 1.198000  23.87000 1.069000  -2.066000      1.605000  
1 1 1 23 10 5  o 12.88000 1.344000  12.64000 1.960000  13.11000 1.838000  -0.4702000     2.687000  
1 1 1 23 10 6  o 16.32000 1.074000  16.34000 1.544000  16.29000 1.492000  0.5370000E-01  2.147000  
1 1 1 23 10 7  o 33.22000 0.6468000 33.45000 0.9289000 32.99000 0.9003000 0.4569000      1.294000  
1 1 1 23 10 8  o 22.10000 0.8322000 21.93000 1.192000  22.26000 1.162000  -0.3264000     1.664000  
1 1 1 23 10 9  o 22.43000 0.8737000 23.48000 1.264000  21.39000 1.206000  2.090000       1.747000  
1 1 1 23 10 10 o 11.72000 1.581000  10.88000 2.501000  12.57000 1.934000  -1.694000      3.162000  
1 1 1 23 10 11 o 11.98000 1.483000  11.51000 2.227000  12.46000 1.960000  -0.9455000     2.967000  
1 1 1 23 10 12 o 16.34000 1.065000  16.35000 1.510000  16.33000 1.503000  0.2684000E-01  2.130000  
1 1 1 23 10 13 o 9.648000 1.887000  10.06000 2.435000  9.231000 2.885000  0.8332000      3.775000  
1 1 1 23 10 14 o 20.93000 0.8701000 21.60000 1.222000  20.27000 1.239000  1.330000       1.740000  
1 1 1 23 10 15 o 21.20000 0.8573000 20.09000 1.265000  22.32000 1.158000  -2.226000      1.715000  
1 1 1 23 10 16 o 13.35000 1.331000  12.94000 1.958000  13.77000 1.804000  -0.8228000     2.662000  
1 1 1 23 10 17 o 19.82000 1.351000  19.47000 2.385000  20.17000 1.268000  -0.7081000     2.702000  
1 1 1 23 10 18 o 16.50000 2.197000  14.43000 4.178000  18.57000 1.357000  -4.138000      4.393000  
1 1 1 23 10 19 o 22.47000 1.819000  19.26000 3.487000  25.67000 1.040000  -6.408000      3.639000  
1 1 1 23 10 20 o 22.75000 1.217000  21.60000 2.164000  23.90000 1.113000  -2.298000      2.433000  
1 1 1 23 10 21 o 16.07000 1.885000  13.10000 3.380000  19.04000 1.669000  -5.934000      3.770000  
1 1 1 23 10 22 o 15.51000 2.287000  13.86000 4.178000  17.15000 1.859000  -3.294000      4.573000  
1 1 1 23 10 23 o 10.11000 2.535000  11.41000 4.163000  8.815000 2.893000  2.592000       5.070000  
1 1 1 23 10 24 o 14.08000 2.388000  12.73000 4.296000  15.43000 2.089000  -2.706000      4.777000  
1 1 1 23 10 25 o 18.77000 2.222000  17.63000 4.122000  19.90000 1.663000  -2.274000      4.444000  
1 1 1 23 10 26 o 11.37000 2.440000  10.19000 4.177000  12.54000 2.523000  -2.344000      4.880000  
1 1 1 23 10 27 o 14.78000 2.349000  15.38000 4.157000  14.18000 2.190000  1.203000       4.699000  
1 1 1 23 10 28 o 8.523000 2.420000  9.520000 3.966000  7.527000 2.775000  1.994000       4.841000  
1 1 1 23 10 29 o 8.281000 2.448000  10.24000 4.137000  6.323000 2.617000  3.916000       4.895000  
1 1 1 23 10 30 f 10.60000 2.881000  11.57000 4.407000  9.635000 3.713000  1.936000       5.763000  
1 1 1 23 10 31 o 17.43000 2.601000  16.99000 4.036000  17.87000 3.280000  -0.8793000     5.201000  
1 1 1 23 10 32 o 7.394000 2.411000  6.919000 3.315000  7.870000 3.502000  -0.9510000     4.822000  
1 1 1 23 10 33 o 12.92000 4.366000  12.92000 4.366000  ?        ?         ?              ?         
1 1 1 23 11 0  o 26.99000 1.023000  26.99000 1.023000  26.99000 1.023000  0.000000       0.000000  
1 1 1 23 11 1  o 28.69000 0.7254000 28.67000 0.9872000 28.72000 1.063000  -0.4936000E-01 1.451000  
1 1 1 23 11 2  o 12.47000 1.411000  12.29000 2.040000  12.65000 1.951000  -0.3561000     2.822000  
1 1 1 23 11 3  o 8.335000 1.767000  9.853000 2.462000  6.817000 2.537000  3.036000       3.535000  
1 1 1 23 11 4  f 13.79000 1.302000  15.41000 1.642000  12.18000 2.022000  3.235000       2.604000  
1 1 1 23 11 5  o 21.33000 0.9823000 21.98000 1.528000  20.68000 1.234000  1.305000       1.965000  
1 1 1 23 11 6  o 33.58000 0.6467000 33.74000 0.9206000 33.43000 0.9085000 0.3117000      1.293000  
1 1 1 23 11 7  o 17.35000 1.087000  18.71000 1.532000  15.99000 1.542000  2.726000       2.174000  
1 1 1 23 11 8  o 7.245000 1.824000  6.909000 2.601000  7.582000 2.558000  -0.6729000     3.648000  
1 1 1 23 11 9  o 33.06000 0.6535000 33.37000 0.9441000 32.76000 0.9039000 0.6122000      1.307000  
1 1 1 23 11 10 o 34.51000 0.7130000 35.48000 0.9166000 33.55000 1.092000  1.928000       1.426000  
1 1 1 23 11 11 o 14.88000 1.191000  15.47000 1.625000  14.29000 1.743000  1.175000       2.383000  
1 1 1 23 11 12 o 28.97000 0.6909000 28.07000 1.009000  29.87000 0.9438000 -1.799000      1.382000  
1 1 1 23 11 13 o 14.10000 1.302000  14.69000 1.855000  13.50000 1.827000  1.189000       2.604000  
1 1 1 23 11 14 o 20.14000 0.9084000 19.85000 1.319000  20.43000 1.249000  -0.5800000     1.817000  
1 1 1 23 11 15 o 12.39000 1.545000  10.60000 2.567000  14.18000 1.721000  -3.582000      3.091000  
1 1 1 23 11 16 f 36.02000 0.8700000 34.98000 1.504000  37.06000 0.8759000 -2.075000      1.740000  
1 1 1 23 11 17 f 16.98000 1.535000  17.12000 2.676000  16.83000 1.504000  0.2930000      3.070000  
1 1 1 23 11 18 o 7.252000 2.126000  7.197000 3.366000  7.307000 2.599000  -0.1097000     4.252000  
1 1 1 23 11 19 o 11.83000 2.262000  10.51000 4.051000  13.15000 2.011000  -2.639000      4.523000  
1 1 1 23 11 20 o 7.760000 2.292000  7.976000 3.591000  7.544000 2.851000  0.4318000      4.585000  
1 1 1 23 11 21 f 10.63000 2.251000  8.820000 3.787000  12.44000 2.433000  -3.625000      4.502000  
1 1 1 23 11 22 o 12.76000 2.400000  11.84000 4.222000  13.68000 2.285000  -1.840000      4.801000  
1 1 1 23 11 23 o 9.888000 2.278000  8.030000 3.680000  11.75000 2.686000  -3.715000      4.556000  
1 1 1 23 11 24 o 26.17000 1.607000  25.07000 2.908000  27.28000 1.369000  -2.212000      3.215000  
1 1 1 23 11 25 o 8.676000 2.377000  8.197000 3.726000  9.154000 2.952000  -0.9563000     4.753000  
1 1 1 23 11 26 o 13.87000 2.324000  11.03000 4.212000  16.71000 1.965000  -5.684000      4.648000  
1 1 1 23 11 27 o 9.052000 2.529000  10.80000 4.208000  7.302000 2.805000  3.502000       5.057000  
1 1 1 23 11 28 o 17.30000 2.298000  16.30000 4.292000  18.29000 1.643000  -1.993000      4.595000  
1 1 1 23 11 29 o 20.88000 2.081000  18.72000 3.932000  23.05000 1.365000  -4.331000      4.162000  
1 1 1 23 11 30 o 22.17000 2.154000  20.93000 3.566000  23.40000 2.417000  -2.479000      4.308000  
1 1 1 23 11 31 f 7.419000 2.401000  7.208000 3.420000  7.631000 3.370000  -0.4239000     4.801000  
1 1 1 23 11 32 o 24.10000 1.947000  25.07000 2.940000  23.13000 2.554000  1.939000       3.894000  
1 1 1 23 11 33 o 7.936000 3.611000  7.936000 3.611000  ?        ?         ?              ?         
1 1 1 23 12 0  o 27.38000 1.006000  27.38000 1.006000  27.38000 1.006000  0.000000       0.000000  
1 1 1 23 12 1  o 16.33000 1.188000  14.10000 1.974000  18.56000 1.321000  -4.467000      2.375000  
1 1 1 23 12 2  o 37.28000 0.6211000 37.42000 0.8773000 37.15000 0.8793000 0.2741000      1.242000  
1 1 1 23 12 3  o 15.26000 1.165000  15.73000 1.610000  14.79000 1.685000  0.9354000      2.330000  
1 1 1 23 12 4  o 32.75000 0.7367000 32.79000 1.056000  32.70000 1.028000  0.9492000E-01  1.473000  
1 1 1 23 12 5  f 28.07000 0.7165000 28.42000 1.012000  27.73000 1.015000  0.6947000      1.433000  
1 1 1 23 12 6  o 22.30000 0.8416000 22.07000 1.222000  22.54000 1.158000  -0.4735000     1.683000  
1 1 1 23 12 7  o 11.83000 1.530000  13.10000 1.989000  10.57000 2.324000  2.532000       3.059000  
1 1 1 23 12 8  o 21.43000 1.068000  21.25000 1.596000  21.61000 1.419000  -0.3603000     2.136000  
1 1 1 23 12 9  o 14.28000 1.219000  14.04000 1.799000  14.51000 1.645000  -0.4642000     2.438000  
1 1 1 23 12 10 o 12.09000 1.496000  10.09000 2.446000  14.10000 1.724000  -4.004000      2.993000  
1 1 1 23 12 11 o 14.26000 1.261000  14.15000 1.834000  14.37000 1.731000  -0.2271000     2.521000  
1 1 1 23 12 12 o 24.50000 0.7929000 24.18000 1.155000  24.82000 1.086000  -0.6333000     1.586000  
1 1 1 23 12 13 o 7.168000 1.761000  8.759000 2.592000  5.576000 2.386000  3.183000       3.523000  
1 1 1 23 12 14 o 14.06000 1.358000  13.79000 2.089000  14.33000 1.735000  -0.5399000     2.715000  
1 1 1 23 12 15 o 18.21000 1.443000  17.78000 2.562000  18.65000 1.330000  -0.8746000     2.887000  
1 1 1 23 12 16 o 24.56000 1.155000  22.20000 2.069000  26.91000 1.027000  -4.714000      2.310000  
1 1 1 23 12 17 o 10.41000 2.156000  11.81000 3.452000  9.012000 2.583000  2.801000       4.311000  
1 1 1 23 12 18 o 10.41000 2.456000  10.99000 4.188000  9.822000 2.569000  1.170000       4.913000  
1 1 1 23 12 19 o 9.423000 2.494000  12.48000 4.205000  6.367000 2.681000  6.111000       4.987000  
1 1 1 23 12 20 o 7.447000 2.307000  8.485000 3.766000  6.410000 2.666000  2.075000       4.614000  
1 1 1 23 12 21 o 10.79000 2.393000  9.551000 4.011000  12.02000 2.612000  -2.473000      4.786000  
1 1 1 23 12 22 o 27.77000 1.523000  26.23000 2.771000  29.31000 1.267000  -3.071000      3.047000  
1 1 1 23 12 23 o 20.37000 2.103000  17.98000 3.916000  22.76000 1.536000  -4.781000      4.207000  
1 1 1 23 12 24 o 13.71000 2.393000  11.70000 4.308000  15.72000 2.084000  -4.028000      4.786000  
1 1 1 23 12 25 o 10.54000 2.635000  11.83000 4.410000  9.253000 2.884000  2.573000       5.269000  
1 1 1 23 12 26 o 16.40000 2.412000  13.86000 4.517000  18.95000 1.692000  -5.096000      4.823000  
1 1 1 23 12 27 o 21.04000 2.146000  17.89000 4.059000  24.18000 1.392000  -6.294000      4.291000  
1 1 1 23 12 28 o 20.99000 2.088000  18.46000 3.945000  23.52000 1.369000  -5.062000      4.175000  
1 1 1 23 12 29 o 11.36000 2.127000  8.131000 3.719000  14.59000 2.063000  -6.457000      4.253000  
1 1 1 23 12 30 o 18.60000 2.576000  14.98000 4.492000  22.21000 2.523000  -7.238000      5.152000  
1 1 1 23 12 31 o 19.16000 2.433000  19.15000 3.882000  19.17000 2.934000  -0.1600000E-01 4.866000  
1 1 1 23 12 32 o 20.50000 2.375000  17.17000 4.105000  23.83000 2.388000  -6.659000      4.749000  
1 1 1 23 12 33 o 8.129000 2.451000  7.881000 3.547000  8.377000 3.383000  -0.4967000     4.902000  
1 1 1 23 12 34 o 10.43000 3.832000  10.43000 3.832000  ?        ?         ?              ?         
1 1 1 23 13 0  o 21.46000 1.213000  21.46000 1.213000  21.46000 1.213000  0.000000       0.000000  
1 1 1 23 13 1  o 12.25000 1.536000  12.53000 2.264000  11.96000 2.077000  0.5771000      3.073000  
1 1 1 23 13 2  o 22.45000 0.8814000 21.26000 1.363000  23.64000 1.118000  -2.381000      1.763000  
1 1 1 23 13 3  o 27.04000 0.7314000 26.49000 1.043000  27.59000 1.026000  -1.101000      1.463000  
1 1 1 23 13 4  o 39.03000 0.6202000 38.95000 0.8779000 39.12000 0.8764000 -0.1690000     1.240000  
1 1 1 23 13 5  o 13.82000 1.685000  18.82000 1.379000  8.823000 3.075000  9.993000       3.370000  
1 1 1 23 13 6  o 25.23000 0.7659000 25.46000 1.101000  25.00000 1.065000  0.4523000      1.532000  
1 1 1 23 13 7  f 18.85000 0.9988000 18.17000 1.442000  19.53000 1.383000  -1.359000      1.998000  
1 1 1 23 13 8  o 17.83000 1.005000  16.74000 1.521000  18.92000 1.315000  -2.176000      2.011000  
1 1 1 23 13 9  o 8.227000 1.802000  7.087000 2.596000  9.368000 2.501000  -2.281000      3.605000  
1 1 1 23 13 10 o 23.80000 0.8050000 24.26000 1.157000  23.35000 1.119000  0.9134000      1.610000  
1 1 1 23 13 11 o 26.34000 0.8679000 26.45000 1.394000  26.22000 1.034000  0.2347000      1.736000  
1 1 1 23 13 12 o 19.49000 1.014000  19.26000 1.556000  19.73000 1.300000  -0.4725000     2.028000  
1 1 1 23 13 13 o 16.96000 1.579000  15.95000 2.827000  17.97000 1.409000  -2.018000      3.159000  
1 1 1 23 13 14 o 17.46000 2.021000  16.76000 3.795000  18.16000 1.390000  -1.410000      4.041000  
1 1 1 23 13 15 o 13.27000 1.920000  11.23000 3.469000  15.31000 1.647000  -4.082000      3.841000  
1 1 1 23 13 16 o 7.293000 2.076000  7.861000 3.272000  6.725000 2.556000  1.136000       4.152000  
1 1 1 23 13 17 o 14.19000 1.860000  14.57000 3.164000  13.81000 1.955000  0.7584000      3.719000  
1 1 1 23 13 18 o 8.535000 2.200000  7.695000 3.300000  9.375000 2.912000  -1.681000      4.401000  
1 1 1 23 13 19 o 18.52000 2.196000  17.36000 4.089000  19.67000 1.601000  -2.314000      4.391000  
1 1 1 23 13 20 o 7.270000 2.323000  8.578000 3.838000  5.963000 2.617000  2.615000       4.645000  
1 1 1 23 13 21 o 19.55000 1.961000  19.93000 3.539000  19.17000 1.692000  0.7552000      3.923000  
1 1 1 23 13 22 o 7.450000 2.230000  7.385000 3.464000  7.516000 2.810000  -0.1311000     4.461000  
1 1 1 23 13 23 o 7.838000 2.306000  7.681000 3.591000  7.994000 2.894000  -0.3130000     4.612000  
1 1 1 23 13 24 o 14.81000 2.451000  14.31000 4.451000  15.31000 2.052000  -1.001000      4.902000  
1 1 1 23 13 25 o 9.000000 2.573000  10.62000 4.273000  7.382000 2.868000  3.236000       5.146000  
1 1 1 23 13 26 o 35.10000 1.376000  32.82000 2.488000  37.38000 1.177000  -4.560000      2.752000  
1 1 1 23 13 27 o 9.133000 2.557000  10.54000 4.248000  7.725000 2.848000  2.816000       5.114000  
1 1 1 23 13 28 o 6.559000 2.196000  8.089000 3.725000  5.030000 2.328000  3.059000       4.393000  
1 1 1 23 13 29 o 14.95000 2.375000  12.19000 4.426000  17.71000 1.727000  -5.527000      4.751000  
1 1 1 23 13 30 o 12.76000 2.885000  14.13000 4.312000  11.40000 3.834000  2.734000       5.770000  
1 1 1 23 13 31 o 23.60000 1.976000  20.88000 3.356000  26.33000 2.089000  -5.446000      3.953000  
1 1 1 23 13 32 o 10.17000 2.552000  8.575000 3.677000  11.76000 3.540000  -3.189000      5.105000  
1 1 1 23 13 33 o 15.45000 2.485000  15.00000 3.761000  15.90000 3.247000  -0.9044000     4.969000  
1 1 1 23 13 34 o 7.881000 3.495000  7.881000 3.495000  ?        ?         ?              ?         
1 1 1 23 14 0  o 17.04000 1.504000  17.04000 1.504000  17.04000 1.504000  0.000000       0.000000  
1 1 1 23 14 1  o 40.13000 0.6622000 39.32000 0.8851000 40.94000 0.9851000 -1.620000      1.324000  
1 1 1 23 14 2  o 28.80000 0.9629000 27.04000 1.056000  30.55000 1.610000  -3.514000      1.926000  
1 1 1 23 14 3  f 15.72000 1.149000  15.29000 1.686000  16.14000 1.562000  -0.8531000     2.298000  
1 1 1 23 14 4  o 24.23000 0.7933000 23.10000 1.173000  25.36000 1.068000  -2.262000      1.587000  
1 1 1 23 14 5  o 16.82000 1.093000  16.90000 1.548000  16.74000 1.544000  0.1530000      2.186000  
1 1 1 23 14 6  o 35.92000 0.6453000 36.10000 0.9152000 35.74000 0.9101000 0.3625000      1.291000  
1 1 1 23 14 7  o 17.69000 1.032000  16.77000 1.534000  18.60000 1.381000  -1.834000      2.064000  
1 1 1 23 14 8  o 9.942000 1.727000  10.67000 2.336000  9.215000 2.544000  1.454000       3.454000  
1 1 1 23 14 9  o 32.76000 0.6966000 33.26000 0.9404000 32.27000 1.028000  0.9904000      1.393000  
1 1 1 23 14 10 o 21.52000 0.9215000 22.84000 1.199000  20.21000 1.400000  2.636000       1.843000  
1 1 1 23 14 11 o 6.156000 1.788000  6.315000 2.595000  5.996000 2.460000  0.3193000      3.575000  
1 1 1 23 14 12 o 15.25000 1.684000  14.93000 2.974000  15.56000 1.580000  -0.6374000     3.367000  
1 1 1 23 14 13 o 15.09000 1.721000  14.73000 3.038000  15.46000 1.618000  -0.7344000     3.442000  
1 1 1 23 14 14 o 8.957000 2.010000  7.644000 3.240000  10.27000 2.379000  -2.626000      4.019000  
1 1 1 23 14 15 o 17.58000 1.655000  16.30000 2.967000  18.86000 1.466000  -2.552000      3.310000  
1 1 1 23 14 16 o 8.763000 2.288000  8.993000 3.528000  8.533000 2.914000  0.4598000      4.576000  
1 1 1 23 14 17 o 16.42000 1.845000  15.00000 3.221000  17.85000 1.801000  -2.843000      3.691000  
1 1 1 23 14 18 o 13.02000 2.082000  10.45000 3.597000  15.59000 2.098000  -5.138000      4.164000  
1 1 1 23 14 19 o 13.88000 2.444000  12.74000 4.381000  15.02000 2.165000  -2.270000      4.887000  
1 1 1 23 14 20 f 11.79000 2.264000  9.099000 3.952000  14.47000 2.213000  -5.372000      4.529000  
1 1 1 23 14 21 o 19.05000 2.265000  16.54000 4.272000  21.55000 1.507000  -5.011000      4.530000  
1 1 1 23 14 22 o 11.12000 2.611000  12.32000 4.381000  9.924000 2.843000  2.392000       5.223000  
1 1 1 23 14 23 o 9.883000 2.500000  9.950000 4.097000  9.815000 2.865000  0.1348000      5.000000  
1 1 1 23 14 24 o 22.44000 1.983000  19.43000 3.722000  25.45000 1.372000  -6.020000      3.967000  
1 1 1 23 14 25 o 13.39000 2.513000  13.64000 4.383000  13.13000 2.461000  0.5158000      5.026000  
1 1 1 23 14 26 o 14.56000 2.379000  12.59000 4.368000  16.53000 1.888000  -3.939000      4.759000  
1 1 1 23 14 27 o 25.16000 1.765000  22.03000 3.303000  28.29000 1.249000  -6.265000      3.531000  
1 1 1 23 14 28 o 7.119000 2.271000  8.454000 3.761000  5.785000 2.547000  2.669000       4.542000  
1 1 1 23 14 29 o 17.74000 2.265000  13.42000 4.298000  22.07000 1.427000  -8.655000      4.529000  
1 1 1 23 14 30 o 9.011000 2.578000  9.268000 3.850000  8.755000 3.429000  0.5128000      5.156000  
1 1 1 23 14 31 o 10.18000 2.656000  10.77000 3.975000  9.585000 3.523000  1.183000       5.312000  
1 1 1 23 14 32 o 9.969000 3.867000  9.969000 3.867000  ?        ?         ?              ?         
1 1 1 23 14 33 o 11.62000 3.943000  11.62000 3.943000  ?        ?         ?              ?         
1 1 1 23 15 0  o 13.90000 2.268000  13.90000 2.268000  13.90000 2.268000  0.000000       0.000000  
1 1 1 23 15 1  o 29.59000 0.7677000 29.27000 1.173000  29.92000 0.9906000 -0.6452000     1.535000  
1 1 1 23 15 2  o 16.63000 1.102000  16.53000 1.584000  16.72000 1.533000  -0.1878000     2.205000  
1 1 1 23 15 3  o 37.99000 0.6368000 37.86000 0.9085000 38.12000 0.8926000 -0.2660000     1.274000  
1 1 1 23 15 4  o 45.21000 0.6640000 46.10000 0.8882000 44.32000 0.9873000 1.777000       1.328000  
1 1 1 23 15 5  o 14.80000 1.840000  14.95000 2.742000  14.64000 2.454000  0.3102000      3.680000  
1 1 1 23 15 6  o 14.22000 1.293000  14.97000 1.739000  13.46000 1.913000  1.511000       2.585000  
1 1 1 23 15 7  o 19.78000 0.9415000 20.41000 1.304000  19.15000 1.359000  1.262000       1.883000  
1 1 1 23 15 8  o 28.70000 0.7210000 29.99000 0.9985000 27.41000 1.040000  2.572000       1.442000  
1 1 1 23 15 9  o 19.33000 1.046000  18.43000 1.629000  20.23000 1.312000  -1.795000      2.092000  
1 1 1 23 15 10 o 28.65000 0.7746000 28.46000 1.166000  28.83000 1.020000  -0.3685000     1.549000  
1 1 1 23 15 11 o 20.06000 1.326000  19.71000 2.317000  20.40000 1.293000  -0.6908000     2.653000  
1 1 1 23 15 12 o 20.21000 1.334000  20.21000 2.279000  20.20000 1.388000  0.1373000E-01  2.669000  
1 1 1 23 15 13 o 22.08000 1.269000  21.98000 2.189000  22.19000 1.284000  -0.2064000     2.538000  
1 1 1 23 15 14 o 11.62000 2.102000  10.54000 3.614000  12.70000 2.149000  -2.159000      4.205000  
1 1 1 23 15 15 o 13.96000 2.524000  13.59000 4.519000  14.32000 2.249000  -0.7295000     5.048000  
1 1 1 23 15 16 o 15.92000 1.979000  13.56000 3.530000  18.27000 1.792000  -4.711000      3.959000  
1 1 1 23 15 17 o 20.34000 1.467000  20.96000 2.430000  19.71000 1.646000  1.250000       2.935000  
1 1 1 23 15 18 o 17.52000 1.856000  14.50000 3.350000  20.54000 1.597000  -6.044000      3.711000  
1 1 1 23 15 19 o 7.034000 2.278000  8.286000 3.758000  5.783000 2.575000  2.502000       4.555000  
1 1 1 23 15 20 o 15.45000 2.304000  11.30000 4.303000  19.60000 1.646000  -8.299000      4.608000  
1 1 1 23 15 21 o 15.09000 2.315000  12.33000 4.271000  17.85000 1.789000  -5.526000      4.631000  
1 1 1 23 15 22 o 10.74000 2.378000  9.596000 3.981000  11.89000 2.602000  -2.297000      4.756000  
1 1 1 23 15 23 o 7.970000 2.279000  7.594000 3.497000  8.346000 2.924000  -0.7526000     4.559000  
1 1 1 23 15 24 o 19.16000 2.062000  17.34000 3.813000  20.99000 1.571000  -3.656000      4.124000  
1 1 1 23 15 25 o 10.56000 2.421000  9.846000 4.042000  11.28000 2.668000  -1.431000      4.843000  
1 1 1 23 15 26 o 11.97000 2.354000  10.58000 4.094000  13.36000 2.325000  -2.782000      4.708000  
1 1 1 23 15 27 o 25.52000 2.780000  25.52000 2.780000  ?        ?         ?              ?         
1 1 1 23 15 28 o 14.14000 2.127000  9.316000 3.913000  18.97000 1.669000  -9.654000      4.254000  
1 1 1 23 15 29 o 8.388000 2.379000  9.969000 3.918000  6.807000 2.700000  3.162000       4.758000  
1 1 1 23 15 30 o 22.89000 1.862000  18.30000 3.199000  27.49000 1.905000  -9.193000      3.724000  
1 1 1 23 15 31 o 10.61000 3.902000  10.61000 3.902000  ?        ?         ?              ?         
1 1 1 23 15 32 o 10.54000 3.912000  10.54000 3.912000  ?        ?         ?              ?         
1 1 1 23 16 0  o 32.07000 0.9756000 32.07000 0.9756000 32.07000 0.9756000 0.000000       0.000000  
1 1 1 23 16 1  o 41.99000 0.6277000 42.03000 0.8895000 41.96000 0.8858000 0.6756000E-01  1.255000  
1 1 1 23 16 2  o 25.02000 0.8668000 26.28000 1.272000  23.77000 1.178000  2.516000       1.734000  
1 1 1 23 16 3  o 25.91000 0.8401000 26.39000 1.262000  25.44000 1.109000  0.9462000      1.680000  
1 1 1 23 16 4  o 9.782000 1.789000  8.812000 2.649000  10.75000 2.404000  -1.939000      3.577000  
1 1 1 23 16 5  o 7.647000 1.846000  6.966000 2.601000  8.328000 2.619000  -1.362000      3.691000  
1 1 1 23 16 6  o 10.39000 1.718000  11.65000 2.238000  9.121000 2.607000  2.534000       3.436000  
1 1 1 23 16 7  o 15.72000 1.371000  17.99000 1.659000  13.44000 2.184000  4.551000       2.743000  
1 1 1 23 16 8  o 19.54000 1.012000  20.03000 1.490000  19.05000 1.369000  0.9774000      2.023000  
1 1 1 23 16 9  o 13.70000 1.865000  12.07000 3.340000  15.32000 1.658000  -3.248000      3.729000  
1 1 1 23 16 10 o 6.829000 2.035000  7.388000 3.179000  6.270000 2.543000  1.117000       4.071000  
1 1 1 23 16 11 o 7.965000 2.179000  8.791000 3.475000  7.138000 2.630000  1.653000       4.358000  
1 1 1 23 16 12 o 34.21000 0.9503000 34.37000 1.601000  34.06000 1.025000  0.3136000      1.901000  
1 1 1 23 16 13 o 21.30000 1.341000  20.47000 2.331000  22.13000 1.326000  -1.662000      2.682000  
1 1 1 23 16 14 o 19.57000 1.499000  19.70000 2.452000  19.44000 1.726000  0.2602000      2.998000  
1 1 1 23 16 15 o 11.54000 2.574000  11.40000 4.385000  11.69000 2.696000  -0.2902000     5.147000  
1 1 1 23 16 16 o 13.35000 2.074000  10.11000 3.657000  16.58000 1.958000  -6.471000      4.148000  
1 1 1 23 16 17 o 16.84000 1.743000  16.94000 2.930000  16.74000 1.890000  0.1984000      3.487000  
1 1 1 23 16 18 o 8.833000 2.218000  8.144000 3.382000  9.522000 2.872000  -1.378000      4.437000  
1 1 1 23 16 19 o 19.56000 2.186000  17.81000 4.087000  21.31000 1.551000  -3.494000      4.371000  
1 1 1 23 16 20 o 13.30000 2.436000  12.00000 4.327000  14.59000 2.241000  -2.583000      4.872000  
1 1 1 23 16 21 o 9.497000 2.483000  9.975000 4.042000  9.019000 2.886000  0.9564000      4.966000  
1 1 1 23 16 22 o 7.904000 2.345000  8.588000 3.756000  7.220000 2.808000  1.367000       4.689000  
1 1 1 23 16 23 o 15.66000 2.285000  14.35000 4.181000  16.98000 1.845000  -2.623000      4.570000  
1 1 1 23 16 24 o 11.93000 2.397000  11.04000 4.148000  12.82000 2.404000  -1.788000      4.794000  
1 1 1 23 16 25 o 9.808000 2.460000  9.936000 4.025000  9.680000 2.829000  0.2560000      4.920000  
1 1 1 23 16 26 o 17.93000 2.000000  18.62000 3.570000  17.24000 1.802000  1.376000       3.999000  
1 1 1 23 16 27 o 10.80000 2.368000  9.712000 3.951000  11.88000 2.611000  -2.165000      4.735000  
1 1 1 23 16 28 o 11.90000 2.353000  11.79000 4.037000  12.01000 2.417000  -0.2221000     4.705000  
1 1 1 23 16 29 o 17.59000 2.183000  12.87000 3.965000  22.31000 1.828000  -9.446000      4.366000  
1 1 1 23 16 30 o 7.429000 3.380000  7.429000 3.380000  ?        ?         ?              ?         
1 1 1 23 16 31 o 6.293000 3.050000  6.293000 3.050000  ?        ?         ?              ?         
1 1 1 23 17 0  o 17.02000 1.579000  17.02000 1.579000  17.02000 1.579000  0.000000       0.000000  
1 1 1 23 17 1  o 22.04000 0.8752000 21.95000 1.210000  22.13000 1.265000  -0.1790000     1.750000  
1 1 1 23 17 2  o 14.56000 1.283000  15.05000 1.728000  14.07000 1.896000  0.9801000      2.565000  
1 1 1 23 17 3  o 12.16000 1.528000  13.40000 1.933000  10.92000 2.368000  2.484000       3.056000  
1 1 1 23 17 4  o 20.50000 0.9329000 20.78000 1.288000  20.23000 1.350000  0.5496000      1.866000  
1 1 1 23 17 5  o 12.40000 1.526000  13.64000 1.883000  11.16000 2.403000  2.482000       3.053000  
1 1 1 23 17 6  o 33.70000 0.7169000 34.05000 1.067000  33.35000 0.9580000 0.6974000      1.434000  
1 1 1 23 17 7  o 25.90000 0.8326000 26.95000 1.217000  24.85000 1.136000  2.102000       1.665000  
1 1 1 23 17 8  o 21.32000 1.295000  20.44000 2.283000  22.20000 1.222000  -1.755000      2.590000  
1 1 1 23 17 9  o 14.96000 1.819000  14.32000 3.223000  15.61000 1.685000  -1.292000      3.637000  
1 1 1 23 17 10 o 19.91000 1.389000  20.45000 2.312000  19.38000 1.542000  1.064000       2.779000  
1 1 1 23 17 11 o 29.75000 1.039000  30.21000 1.742000  29.29000 1.133000  0.9244000      2.078000  
1 1 1 23 17 12 o 23.87000 1.286000  23.00000 2.135000  24.74000 1.434000  -1.742000      2.572000  
1 1 1 23 17 13 o 6.288000 2.019000  7.291000 3.214000  5.284000 2.444000  2.006000       4.038000  
1 1 1 23 17 14 o 29.87000 1.076000  29.73000 1.758000  30.01000 1.242000  -0.2823000     2.153000  
1 1 1 23 17 15 o 13.56000 2.548000  14.11000 4.453000  13.00000 2.479000  1.114000       5.097000  
1 1 1 23 17 16 o 17.16000 2.362000  14.72000 4.406000  19.61000 1.701000  -4.893000      4.723000  
1 1 1 23 17 17 o 21.26000 2.129000  18.26000 4.017000  24.25000 1.414000  -5.996000      4.258000  
1 1 1 23 17 18 o 13.33000 2.366000  11.06000 4.272000  15.60000 2.036000  -4.540000      4.732000  
1 1 1 23 17 19 o 13.10000 2.364000  11.09000 4.246000  15.12000 2.079000  -4.030000      4.727000  
1 1 1 23 17 20 o 14.64000 2.382000  13.34000 4.338000  15.94000 1.970000  -2.604000      4.765000  
1 1 1 23 17 21 o 20.52000 2.004000  19.27000 3.721000  21.76000 1.488000  -2.494000      4.007000  
1 1 1 23 17 22 o 10.38000 2.400000  9.392000 4.020000  11.37000 2.623000  -1.978000      4.800000  
1 1 1 23 17 23 o 6.465000 2.131000  7.631000 3.516000  5.299000 2.408000  2.332000       4.262000  
1 1 1 23 17 24 o 9.983000 2.417000  9.326000 3.955000  10.64000 2.781000  -1.314000      4.835000  
1 1 1 23 17 25 o 6.581000 2.155000  8.224000 3.637000  4.938000 2.313000  3.287000       4.310000  
1 1 1 23 17 26 o 17.87000 2.093000  14.14000 3.918000  21.60000 1.472000  -7.465000      4.185000  
1 1 1 23 17 27 o 11.27000 2.301000  10.06000 3.935000  12.49000 2.385000  -2.434000      4.601000  
1 1 1 23 17 28 o 23.39000 1.744000  20.75000 3.076000  26.04000 1.643000  -5.288000      3.487000  
1 1 1 23 17 29 o 11.14000 2.590000  12.48000 4.125000  9.811000 3.132000  2.666000       5.179000  
1 1 1 23 18 0  o 9.563000 3.037000  9.563000 3.037000  9.563000 3.037000  0.000000       0.000000  
1 1 1 23 18 1  o 16.79000 1.132000  15.84000 1.685000  17.74000 1.512000  -1.896000      2.264000  
1 1 1 23 18 2  o 6.016000 1.778000  6.036000 2.509000  5.996000 2.521000  0.3978000E-01  3.557000  
1 1 1 23 18 3  o 14.94000 1.257000  14.55000 1.802000  15.33000 1.752000  -0.7764000     2.514000  
1 1 1 23 18 4  o 16.55000 1.232000  16.59000 1.854000  16.51000 1.622000  0.8085000E-01  2.463000  
1 1 1 23 18 5  o 31.64000 0.7535000 31.80000 1.134000  31.49000 0.9931000 0.3090000      1.507000  
1 1 1 23 18 6  o 31.43000 0.9481000 32.39000 1.600000  30.47000 1.018000  1.922000       1.896000  
1 1 1 23 18 7  o 20.74000 1.299000  20.86000 2.215000  20.61000 1.357000  0.2530000      2.597000  
1 1 1 23 18 8  o 11.28000 2.095000  10.67000 3.522000  11.88000 2.271000  -1.210000      4.190000  
1 1 1 23 18 9  o 18.31000 1.521000  18.21000 2.555000  18.41000 1.649000  -0.2036000     3.041000  
1 1 1 23 18 10 o 8.097000 2.201000  8.595000 3.427000  7.600000 2.763000  0.9957000      4.402000  
1 1 1 23 18 11 o 28.76000 1.114000  27.63000 1.835000  29.89000 1.263000  -2.266000      2.228000  
1 1 1 23 18 12 o 19.05000 1.594000  17.55000 2.730000  20.55000 1.647000  -3.003000      3.188000  
1 1 1 23 18 13 o 13.85000 2.028000  11.62000 3.514000  16.09000 2.025000  -4.478000      4.056000  
1 1 1 23 18 14 o 13.41000 2.051000  12.14000 3.482000  14.68000 2.169000  -2.542000      4.102000  
1 1 1 23 18 15 o 21.52000 2.283000  16.93000 4.357000  26.11000 1.364000  -9.177000      4.566000  
1 1 1 23 18 16 o 9.141000 2.436000  8.703000 3.886000  9.579000 2.938000  -0.8759000     4.872000  
1 1 1 23 18 17 o 8.079000 2.312000  7.633000 3.582000  8.526000 2.925000  -0.8924000     4.625000  
1 1 1 23 18 18 o 15.31000 2.379000  13.49000 4.362000  17.12000 1.898000  -3.626000      4.757000  
1 1 1 23 18 19 o 9.199000 2.238000  8.531000 3.400000  9.866000 2.911000  -1.334000      4.475000  
1 1 1 23 18 20 o 20.15000 2.269000  14.19000 4.332000  26.12000 1.354000  -11.94000      4.539000  
1 1 1 23 18 21 o 7.549000 2.271000  7.667000 3.555000  7.431000 2.828000  0.2360000      4.543000  
1 1 1 23 18 22 o 20.35000 1.958000  19.55000 3.630000  21.16000 1.469000  -1.612000      3.916000  
1 1 1 23 18 23 o 11.47000 2.084000  8.128000 3.637000  14.82000 2.036000  -6.692000      4.169000  
1 1 1 23 18 24 o 7.354000 2.217000  7.520000 3.451000  7.187000 2.783000  0.3330000      4.434000  
1 1 1 23 18 25 o 10.06000 2.523000  13.30000 4.253000  6.829000 2.714000  6.468000       5.045000  
1 1 1 23 18 26 o 17.53000 2.214000  14.97000 3.965000  20.09000 1.973000  -5.116000      4.429000  
1 1 1 23 18 27 o 10.20000 2.506000  9.823000 3.940000  10.57000 3.098000  -0.7467000     5.012000  
1 1 1 23 18 28 o 8.249000 3.153000  ?        ?         8.249000 3.153000  ?              ?         
1 1 1 23 18 29 o 13.87000 2.706000  ?        ?         13.87000 2.706000  ?              ?         
1 1 1 23 19 0  f 3.628000 2.433000  3.628000 2.433000  3.628000 2.433000  0.000000       0.000000  
1 1 1 23 19 1  o 6.572000 1.864000  7.551000 2.838000  5.592000 2.416000  1.959000       3.727000  
1 1 1 23 19 2  o 13.26000 1.542000  14.77000 2.094000  11.75000 2.264000  3.025000       3.084000  
1 1 1 23 19 3  o 13.50000 1.492000  13.37000 2.225000  13.63000 1.989000  -0.2631000     2.985000  
1 1 1 23 19 4  o 31.96000 0.7320000 30.94000 1.097000  32.98000 0.9692000 -2.045000      1.464000  
1 1 1 23 19 5  o 21.93000 1.216000  23.30000 2.019000  20.57000 1.354000  2.735000       2.431000  
1 1 1 23 19 6  o 35.77000 0.8903000 34.71000 1.516000  36.83000 0.9341000 -2.123000      1.781000  
1 1 1 23 19 7  o 10.79000 2.185000  9.923000 3.560000  11.65000 2.535000  -1.731000      4.371000  
1 1 1 23 19 8  o 15.70000 1.727000  17.95000 2.652000  13.44000 2.214000  4.512000       3.455000  
1 1 1 23 19 9  o 38.32000 0.9510000 37.44000 1.507000  39.19000 1.160000  -1.755000      1.902000  
1 1 1 23 19 10 o 10.25000 2.277000  9.588000 3.521000  10.92000 2.888000  -1.328000      4.554000  
1 1 1 23 19 11 o 11.01000 2.273000  11.75000 3.452000  10.27000 2.958000  1.474000       4.546000  
1 1 1 23 19 12 o 11.09000 2.236000  10.38000 3.519000  11.80000 2.760000  -1.419000      4.472000  
1 1 1 23 19 13 o 7.988000 2.216000  9.206000 3.450000  6.771000 2.781000  2.434000       4.432000  
1 1 1 23 19 14 o 24.04000 1.240000  22.43000 2.066000  25.65000 1.373000  -3.226000      2.481000  
1 1 1 23 19 15 o 13.65000 2.253000  9.600000 4.112000  17.71000 1.844000  -8.105000      4.506000  
1 1 1 23 19 16 o 15.98000 2.417000  14.92000 4.440000  17.04000 1.909000  -2.121000      4.833000  
1 1 1 23 19 17 o 16.79000 2.375000  13.95000 4.456000  19.62000 1.644000  -5.674000      4.749000  
1 1 1 23 19 18 o 7.976000 2.380000  8.625000 3.850000  7.327000 2.801000  1.298000       4.761000  
1 1 1 23 19 19 o 12.31000 2.476000  11.44000 4.366000  13.18000 2.339000  -1.735000      4.953000  
1 1 1 23 19 20 o 16.29000 2.295000  15.39000 4.220000  17.18000 1.805000  -1.783000      4.590000  
1 1 1 23 19 21 o 8.495000 2.243000  7.605000 3.480000  9.386000 2.833000  -1.781000      4.487000  
1 1 1 23 19 22 o 12.72000 2.083000  8.654000 3.759000  16.79000 1.797000  -8.141000      4.167000  
1 1 1 23 19 23 o 10.83000 2.407000  10.15000 4.065000  11.52000 2.580000  -1.377000      4.815000  
1 1 1 23 19 24 o 8.362000 2.446000  8.514000 3.744000  8.210000 3.149000  0.3047000      4.892000  
1 1 1 23 19 25 o 14.06000 2.446000  12.27000 4.230000  15.84000 2.456000  -3.560000      4.892000  
1 1 1 23 19 26 o 6.221000 2.780000  ?        ?         6.221000 2.780000  ?              ?         
1 1 1 23 19 27 o 17.45000 2.263000  ?        ?         17.45000 2.263000  ?              ?         
1 1 1 23 19 28 o 9.679000 3.264000  ?        ?         9.679000 3.264000  ?              ?         
1 1 1 23 19 29 o 10.24000 3.162000  ?        ?         10.24000 3.162000  ?              ?         
1 1 1 23 20 0  o 11.79000 2.748000  11.79000 2.748000  11.79000 2.748000  0.000000       0.000000  
1 1 1 23 20 1  o 8.098000 1.996000  7.552000 2.775000  8.643000 2.870000  -1.091000      3.992000  
1 1 1 23 20 2  o 18.04000 1.102000  17.33000 1.677000  18.75000 1.429000  -1.419000      2.204000  
1 1 1 23 20 3  o 20.89000 1.337000  19.47000 2.364000  22.30000 1.253000  -2.831000      2.675000  
1 1 1 23 20 4  o 15.06000 1.764000  14.62000 3.086000  15.49000 1.710000  -0.8665000     3.528000  
1 1 1 23 20 5  o 6.601000 2.037000  8.030000 3.326000  5.172000 2.351000  2.858000       4.073000  
1 1 1 23 20 6  o 7.240000 2.112000  7.583000 3.250000  6.896000 2.699000  0.6868000      4.225000  
1 1 1 23 20 7  o 6.821000 2.072000  7.471000 3.233000  6.172000 2.592000  1.298000       4.144000  
1 1 1 23 20 8  o 13.73000 2.061000  12.48000 3.457000  14.98000 2.246000  -2.499000      4.122000  
1 1 1 23 20 9  o 22.53000 1.319000  22.27000 2.138000  22.79000 1.545000  -0.5235000     2.638000  
1 1 1 23 20 10 o 9.798000 2.319000  10.16000 3.537000  9.441000 3.002000  0.7151000      4.639000  
1 1 1 23 20 11 o 29.80000 1.058000  29.90000 1.657000  29.71000 1.318000  0.1873000      2.117000  
1 1 1 23 20 12 f 23.85000 1.252000  21.94000 2.080000  25.76000 1.394000  -3.824000      2.504000  
1 1 1 23 20 13 o 10.56000 2.217000  10.10000 3.449000  11.01000 2.787000  -0.9073000     4.434000  
1 1 1 23 20 14 o 19.27000 1.477000  18.69000 2.444000  19.85000 1.659000  -1.165000      2.954000  
1 1 1 23 20 15 f 16.17000 1.752000  15.25000 2.966000  17.08000 1.866000  -1.821000      3.504000  
1 1 1 23 20 16 o 17.58000 2.365000  13.87000 4.472000  21.30000 1.540000  -7.431000      4.730000  
1 1 1 23 20 17 f 16.14000 2.313000  17.36000 4.108000  14.91000 2.125000  2.449000       4.625000  
1 1 1 23 20 18 o 17.92000 2.284000  13.08000 4.329000  22.77000 1.459000  -9.685000      4.568000  
1 1 1 23 20 19 o 6.121000 2.080000  7.688000 3.537000  4.553000 2.189000  3.135000       4.160000  
1 1 1 23 20 20 o 26.10000 1.679000  23.07000 3.121000  29.13000 1.240000  -6.063000      3.358000  
1 1 1 23 20 21 o 9.010000 2.566000  9.526000 4.011000  8.493000 3.203000  1.033000       5.133000  
1 1 1 23 20 22 o 8.381000 2.501000  9.162000 3.942000  7.600000 3.078000  1.562000       5.002000  
1 1 1 23 20 23 o 8.594000 2.505000  8.740000 3.848000  8.449000 3.209000  0.2910000      5.010000  
1 1 1 23 20 24 f 6.268000 2.813000  ?        ?         6.268000 2.813000  ?              ?         
1 1 1 23 20 25 o 17.61000 2.281000  ?        ?         17.61000 2.281000  ?              ?         
1 1 1 23 20 26 o 15.58000 2.548000  ?        ?         15.58000 2.548000  ?              ?         
1 1 1 23 20 27 o 8.257000 3.157000  ?        ?         8.257000 3.157000  ?              ?         
1 1 1 23 21 0  o 5.029000 3.020000  5.029000 3.020000  5.029000 3.020000  0.000000       0.000000  
1 1 1 23 21 1  o 9.786000 2.160000  8.679000 3.411000  10.89000 2.651000  -2.213000      4.320000  
1 1 1 23 21 2  o 11.24000 2.137000  14.02000 3.181000  8.460000 2.854000  5.564000       4.274000  
1 1 1 23 21 3  o 12.78000 2.082000  11.56000 3.534000  13.99000 2.200000  -2.433000      4.163000  
1 1 1 23 21 4  o 11.02000 2.271000  10.95000 3.514000  11.10000 2.878000  -0.1533000     4.542000  
1 1 1 23 21 5  o 14.32000 1.873000  14.03000 3.209000  14.60000 1.933000  -0.5635000     3.747000  
1 1 1 23 21 6  o 12.77000 2.105000  15.16000 3.109000  10.37000 2.840000  4.786000       4.211000  
1 1 1 23 21 7  o 45.39000 0.9125000 45.28000 1.413000  45.50000 1.155000  -0.2108000     1.825000  
1 1 1 23 21 8  o 11.83000 3.544000  11.83000 3.544000  ?        ?         ?              ?         
1 1 1 23 21 9  o 21.96000 1.329000  21.48000 2.196000  22.44000 1.498000  -0.9674000     2.659000  
1 1 1 23 21 10 o 20.45000 1.428000  18.37000 2.423000  22.53000 1.511000  -4.155000      2.856000  
1 1 1 23 21 11 o 11.48000 2.053000  8.760000 3.390000  14.19000 2.317000  -5.434000      4.106000  
1 1 1 23 21 12 o 5.678000 1.880000  6.362000 2.933000  4.995000 2.351000  1.367000       3.759000  
1 1 1 23 21 13 o 32.66000 0.9999000 30.90000 1.619000  34.41000 1.174000  -3.508000      2.000000  
1 1 1 23 21 14 o 9.436000 2.226000  8.679000 3.402000  10.19000 2.872000  -1.515000      4.452000  
1 1 1 23 21 15 o 18.35000 1.614000  15.81000 2.817000  20.89000 1.577000  -5.086000      3.228000  
1 1 1 23 21 16 o 9.384000 2.170000  7.334000 3.441000  11.43000 2.644000  -4.099000      4.339000  
1 1 1 23 21 17 o 6.813000 2.198000  7.625000 3.547000  6.002000 2.597000  1.622000       4.396000  
1 1 1 23 21 18 o 12.87000 2.369000  11.21000 4.263000  14.54000 2.068000  -3.330000      4.738000  
1 1 1 23 21 19 o 12.81000 2.600000  11.89000 4.304000  13.74000 2.917000  -1.843000      5.200000  
1 1 1 23 21 20 o 10.40000 2.688000  11.25000 4.256000  9.547000 3.282000  1.701000       5.375000  
1 1 1 23 21 21 o 15.06000 2.602000  15.71000 4.280000  14.41000 2.960000  1.296000       5.204000  
1 1 1 23 21 22 o 7.400000 3.089000  ?        ?         7.400000 3.089000  ?              ?         
1 1 1 23 21 23 o 26.16000 1.740000  ?        ?         26.16000 1.740000  ?              ?         
1 1 1 23 21 24 o 8.719000 3.242000  ?        ?         8.719000 3.242000  ?              ?         
1 1 1 23 21 25 o 11.57000 3.064000  ?        ?         11.57000 3.064000  ?              ?         
1 1 1 23 22 0  o 4.867000 3.231000  4.867000 3.231000  4.867000 3.231000  0.000000       0.000000  
1 1 1 23 22 1  o 6.950000 2.209000  7.346000 3.147000  6.555000 3.101000  0.7912000      4.418000  
1 1 1 23 22 2  o 8.822000 2.122000  7.348000 3.153000  10.30000 2.839000  -2.947000      4.243000  
1 1 1 23 22 3  o 7.125000 2.117000  7.178000 3.144000  7.071000 2.836000  0.1071000      4.234000  
1 1 1 23 22 4  o 18.46000 1.734000  17.14000 2.755000  19.78000 2.107000  -2.637000      3.468000  
1 1 1 23 22 5  o 23.67000 1.394000  22.72000 2.125000  24.62000 1.805000  -1.893000      2.788000  
1 1 1 23 22 6  o 18.14000 1.784000  19.18000 2.468000  17.10000 2.576000  2.083000       3.567000  
1 1 1 23 22 7  o 12.96000 2.061000  12.90000 3.343000  13.03000 2.413000  -0.1330000     4.123000  
1 1 1 23 22 8  o 19.29000 1.421000  21.33000 2.132000  17.24000 1.880000  4.087000       2.842000  
1 1 1 23 22 9  f 22.47000 1.274000  21.83000 2.117000  23.12000 1.417000  -1.290000      2.547000  
1 1 1 23 22 10 o 16.35000 1.768000  14.82000 3.079000  17.88000 1.741000  -3.058000      3.537000  
1 1 1 23 22 11 o 15.52000 1.782000  15.15000 2.943000  15.89000 2.010000  -0.7489000     3.564000  
1 1 1 23 22 12 o 7.257000 2.248000  7.519000 3.511000  6.995000 2.809000  0.5235000      4.497000  
1 1 1 23 22 13 o 7.782000 2.139000  7.664000 3.173000  7.901000 2.871000  -0.2373000     4.279000  
1 1 1 23 22 14 o 6.062000 1.915000  6.154000 2.836000  5.969000 2.573000  0.1856000      3.829000  
1 1 1 23 22 15 o 26.20000 1.118000  24.12000 1.852000  28.28000 1.252000  -4.168000      2.235000  
1 1 1 23 22 16 o 16.31000 2.439000  14.10000 4.304000  18.52000 2.293000  -4.421000      4.877000  
1 1 1 23 22 17 o 15.37000 2.486000  12.99000 4.360000  17.76000 2.391000  -4.763000      4.973000  
1 1 1 23 22 18 o 14.36000 2.525000  12.01000 4.381000  16.72000 2.510000  -4.709000      5.049000  
1 1 1 23 22 19 o 11.43000 3.337000  ?        ?         11.43000 3.337000  ?              ?         
1 1 1 23 22 20 f 11.55000 3.212000  ?        ?         11.55000 3.212000  ?              ?         
1 1 1 23 22 21 o 19.67000 2.144000  ?        ?         19.67000 2.144000  ?              ?         
1 1 1 23 22 22 o 9.266000 3.276000  ?        ?         9.266000 3.276000  ?              ?         
1 1 1 23 23 0  o 5.486000 3.636000  5.486000 3.636000  5.486000 3.636000  0.000000       0.000000  
1 1 1 23 23 1  o 11.67000 2.736000  13.00000 3.890000  10.33000 3.848000  2.665000       5.472000  
1 1 1 23 23 2  o 6.644000 2.146000  6.984000 3.062000  6.303000 3.009000  0.6812000      4.293000  
1 1 1 23 23 3  o 6.931000 3.053000  6.931000 3.053000  ?        ?         ?              ?         
1 1 1 23 23 4  o 10.22000 2.355000  9.906000 3.462000  10.54000 3.193000  -0.6350000     4.709000  
1 1 1 23 23 5  o 7.285000 2.191000  7.313000 3.141000  7.256000 3.056000  0.5733000E-01  4.382000  
1 1 1 23 23 6  o 7.770000 2.230000  7.670000 3.187000  7.870000 3.120000  -0.2001000     4.460000  
1 1 1 23 23 7  o 9.778000 2.334000  9.169000 3.350000  10.39000 3.253000  -1.218000      4.669000  
1 1 1 23 23 8  o 14.58000 2.036000  13.74000 3.013000  15.43000 2.739000  -1.697000      4.072000  
1 1 1 23 23 9  o 9.511000 2.333000  10.86000 3.303000  8.165000 3.295000  2.692000       4.665000  
1 1 1 23 23 10 o 17.44000 1.828000  14.25000 2.896000  20.63000 2.231000  -6.382000      3.655000  
1 1 1 23 23 11 o 16.68000 1.609000  15.19000 2.730000  18.17000 1.702000  -2.986000      3.217000  
1 1 1 23 23 12 o 11.65000 2.711000  11.61000 4.229000  11.70000 3.392000  -0.8291000E-01 5.421000  
1 1 1 23 23 13 o 17.09000 1.779000  16.05000 2.673000  18.13000 2.350000  -2.086000      3.559000  
1 1 1 23 23 14 o 12.71000 2.566000  11.07000 4.270000  14.36000 2.846000  -3.285000      5.131000  
1 1 1 23 23 15 o 7.875000 2.338000  6.897000 3.323000  8.853000 3.290000  -1.956000      4.676000  
1 1 1 23 23 16 o 17.18000 2.506000  ?        ?         17.18000 2.506000  ?              ?         
1 1 1 23 23 17 o 7.693000 3.131000  ?        ?         7.693000 3.131000  ?              ?         
1 1 1 23 23 18 o 10.87000 3.290000  ?        ?         10.87000 3.290000  ?              ?         
1 1 1 23 23 19 o 8.493000 3.176000  ?        ?         8.493000 3.176000  ?              ?         
1 1 1 23 23 20 o 7.590000 3.118000  ?        ?         7.590000 3.118000  ?              ?         
1 1 1 23 24 0  o 6.141000 3.802000  6.141000 3.802000  6.141000 3.802000  0.000000       0.000000  
1 1 1 23 24 1  o 12.60000 3.576000  12.60000 3.576000  ?        ?         ?              ?         
1 1 1 23 24 2  o 10.73000 3.647000  10.73000 3.647000  ?        ?         ?              ?         
1 1 1 23 24 3  o 6.589000 3.031000  6.589000 3.031000  ?        ?         ?              ?         
1 1 1 23 24 4  o 6.256000 2.812000  6.256000 2.812000  ?        ?         ?              ?         
1 1 1 23 24 5  o 8.121000 3.166000  8.121000 3.166000  ?        ?         ?              ?         
1 1 1 23 24 6  o 14.32000 2.775000  14.32000 2.775000  ?        ?         ?              ?         
1 1 1 23 24 7  o 15.50000 2.625000  15.50000 2.625000  ?        ?         ?              ?         
1 1 1 23 24 8  o 11.00000 3.292000  11.00000 3.292000  ?        ?         ?              ?         
1 1 1 23 24 9  o 18.94000 2.187000  18.94000 2.187000  ?        ?         ?              ?         
1 1 1 23 24 10 o 6.688000 2.949000  6.688000 2.949000  ?        ?         ?              ?         
1 1 1 23 24 11 o 7.386000 3.272000  7.386000 3.272000  ?        ?         ?              ?         
1 1 1 23 24 15 o 11.84000 3.194000  ?        ?         11.84000 3.194000  ?              ?         
1 1 1 23 24 16 o 8.925000 3.292000  ?        ?         8.925000 3.292000  ?              ?         
1 1 1 23 24 17 o 15.27000 2.894000  ?        ?         15.27000 2.894000  ?              ?         
1 1 1 23 25 2  o 20.44000 2.467000  20.44000 2.467000  ?        ?         ?              ?         
1 1 1 23 25 3  o 10.14000 3.686000  10.14000 3.686000  ?        ?         ?              ?         
1 1 1 23 25 4  o 12.05000 3.717000  12.05000 3.717000  ?        ?         ?              ?         
1 1 1 23 25 5  o 7.260000 3.243000  7.260000 3.243000  ?        ?         ?              ?         
1 1 1 23 25 6  o 12.13000 3.710000  12.13000 3.710000  ?        ?         ?              ?         
1 1 1 23 25 7  o 11.10000 3.710000  11.10000 3.710000  ?        ?         ?              ?         
1 1 1 23 25 8  o 7.574000 3.324000  7.574000 3.324000  ?        ?         ?              ?         
1 1 1 23 25 9  o 9.375000 3.641000  9.375000 3.641000  ?        ?         ?              ?         
1 1 1 23 25 10 o 8.589000 3.522000  8.589000 3.522000  ?        ?         ?              ?         
1 1 1 23 25 11 o 10.84000 3.722000  10.84000 3.722000  ?        ?         ?              ?         
1 1 1 23 26 4  o 11.76000 3.662000  11.76000 3.662000  ?        ?         ?              ?         
1 1 1 23 26 5  o 12.62000 3.633000  12.62000 3.633000  ?        ?         ?              ?         
1 1 1 23 26 6  o 8.487000 3.440000  8.487000 3.440000  ?        ?         ?              ?         
1 1 1 23 26 7  o 11.36000 3.635000  11.36000 3.635000  ?        ?         ?              ?         
1 1 1 23 26 9  o 7.579000 3.306000  7.579000 3.306000  ?        ?         ?              ?         
1 1 1 23 26 10 o 6.640000 3.075000  6.640000 3.075000  ?        ?         ?              ?         
1 1 1 24 0  0  o 23.39000 1.669000  23.39000 1.669000  23.39000 1.669000  0.000000       0.000000  
1 1 1 24 0  1  o 7.215000 3.208000  7.215000 3.208000  7.215000 3.208000  0.000000       0.000000  
1 1 1 24 0  2  o 9.639000 3.213000  9.639000 3.213000  9.639000 3.213000  0.000000       0.000000  
1 1 1 24 0  3  o 41.28000 0.8772000 41.28000 0.8772000 41.28000 0.8772000 0.000000       0.000000  
1 1 1 24 0  4  o 17.99000 1.646000  17.99000 1.646000  17.99000 1.646000  0.000000       0.000000  
1 1 1 24 0  5  o 14.02000 2.175000  14.02000 2.175000  14.02000 2.175000  0.000000       0.000000  
1 1 1 24 0  6  o 48.49000 0.8648000 48.49000 0.8648000 48.49000 0.8648000 0.000000       0.000000  
1 1 1 24 0  7  o 16.90000 1.718000  16.90000 1.718000  16.90000 1.718000  0.000000       0.000000  
1 1 1 24 0  8  o 19.48000 1.324000  19.48000 1.324000  19.48000 1.324000  0.000000       0.000000  
1 1 1 24 0  9  o 4.429000 2.737000  4.429000 2.737000  4.429000 2.737000  0.000000       0.000000  
1 1 1 24 0  10 o 8.778000 3.018000  8.778000 3.018000  8.778000 3.018000  0.000000       0.000000  
1 1 1 24 0  11 o 16.14000 1.611000  16.14000 1.611000  16.14000 1.611000  0.000000       0.000000  
1 1 1 24 0  12 o 10.27000 2.710000  10.27000 2.710000  10.27000 2.710000  0.000000       0.000000  
1 1 1 24 0  13 o 5.328000 2.994000  5.328000 2.994000  5.328000 2.994000  0.000000       0.000000  
1 1 1 24 0  14 o 9.640000 2.944000  9.640000 2.944000  9.640000 2.944000  0.000000       0.000000  
1 1 1 24 0  15 o 17.62000 1.489000  17.62000 1.489000  17.62000 1.489000  0.000000       0.000000  
1 1 1 24 0  16 o 4.871000 2.899000  4.871000 2.899000  4.871000 2.899000  0.000000       0.000000  
1 1 1 24 0  17 o 24.44000 1.147000  24.44000 1.147000  24.44000 1.147000  0.000000       0.000000  
1 1 1 24 0  18 o 23.49000 1.610000  23.49000 1.610000  23.49000 1.610000  0.000000       0.000000  
1 1 1 24 0  19 o 23.90000 1.604000  23.90000 1.604000  23.90000 1.604000  0.000000       0.000000  
1 1 1 24 0  20 o 16.78000 2.988000  16.78000 2.988000  16.78000 2.988000  0.000000       0.000000  
1 1 1 24 0  21 o 3.584000 2.569000  3.584000 2.569000  3.584000 2.569000  0.000000       0.000000  
1 1 1 24 0  22 o 11.68000 4.183000  11.68000 4.183000  11.68000 4.183000  0.000000       0.000000  
1 1 1 24 0  23 o 4.303000 2.968000  4.303000 2.968000  4.303000 2.968000  0.000000       0.000000  
1 1 1 24 1  0  o 19.04000 1.687000  19.04000 1.687000  19.04000 1.687000  0.000000       0.000000  
1 1 1 24 1  1  o 35.36000 0.6410000 35.37000 0.9041000 35.36000 0.9090000 0.8064000E-02  1.282000  
1 1 1 24 1  2  o 27.59000 0.7985000 28.97000 1.186000  26.20000 1.069000  2.774000       1.597000  
1 1 1 24 1  3  o 24.65000 0.7882000 24.42000 1.123000  24.87000 1.106000  -0.4500000     1.576000  
1 1 1 24 1  4  o 20.31000 0.9191000 20.60000 1.270000  20.02000 1.328000  0.5815000      1.838000  
1 1 1 24 1  5  o 10.07000 1.722000  11.18000 2.257000  8.964000 2.600000  2.215000       3.443000  
1 1 1 24 1  6  o 19.74000 0.9407000 19.92000 1.329000  19.57000 1.331000  0.3429000      1.881000  
1 1 1 24 1  7  o 17.66000 1.024000  17.92000 1.443000  17.40000 1.454000  0.5136000      2.049000  
1 1 1 24 1  8  o 33.26000 0.6574000 32.85000 0.9340000 33.67000 0.9254000 -0.8227000     1.315000  
1 1 1 24 1  9  o 15.05000 1.199000  15.34000 1.664000  14.77000 1.726000  0.5651000      2.397000  
1 1 1 24 1  10 o 21.49000 0.8783000 20.99000 1.252000  21.99000 1.233000  -0.9944000     1.757000  
1 1 1 24 1  11 o 22.19000 0.8506000 21.97000 1.219000  22.40000 1.186000  -0.4329000     1.701000  
1 1 1 24 1  12 o 12.58000 1.459000  14.30000 1.768000  10.85000 2.322000  3.453000       2.918000  
1 1 1 24 1  13 o 14.41000 1.260000  15.64000 1.596000  13.19000 1.951000  2.448000       2.520000  
1 1 1 24 1  14 o 18.29000 1.019000  16.86000 1.533000  19.72000 1.344000  -2.863000      2.039000  
1 1 1 24 1  15 o 14.06000 1.319000  12.97000 1.981000  15.15000 1.742000  -2.178000      2.638000  
1 1 1 24 1  16 o 24.00000 0.8322000 23.33000 1.192000  24.67000 1.162000  -1.341000      1.664000  
1 1 1 24 1  17 o 15.79000 1.184000  14.88000 1.749000  16.71000 1.596000  -1.835000      2.368000  
1 1 1 24 1  18 o 6.069000 1.854000  6.202000 2.752000  5.936000 2.486000  0.2657000      3.708000  
1 1 1 24 1  19 o 25.97000 1.338000  25.24000 1.943000  26.71000 1.841000  -1.471000      2.676000  
1 1 1 24 1  20 o 18.90000 1.756000  18.23000 2.614000  19.57000 2.345000  -1.344000      3.511000  
1 1 1 24 1  21 o 15.14000 2.168000  15.72000 3.038000  14.56000 3.094000  1.165000       4.336000  
1 1 1 24 1  22 o 19.83000 1.768000  17.68000 2.869000  21.98000 2.068000  -4.298000      3.536000  
1 1 1 24 1  23 o 10.77000 4.149000  10.77000 4.149000  ?        ?         ?              ?         
1 1 1 24 1  24 o 11.58000 4.264000  11.58000 4.264000  ?        ?         ?              ?         
1 1 1 24 2  0  o 8.369000 3.145000  8.369000 3.145000  8.369000 3.145000  0.000000       0.000000  
1 1 1 24 2  1  o 20.38000 0.9171000 21.76000 1.213000  18.99000 1.376000  2.771000       1.834000  
1 1 1 24 2  2  o 34.20000 0.6485000 34.45000 0.9156000 33.96000 0.9187000 0.4842000      1.297000  
1 1 1 24 2  3  o 25.53000 0.7744000 25.72000 1.089000  25.35000 1.101000  0.3652000      1.549000  
1 1 1 24 2  4  o 19.68000 0.9357000 19.70000 1.313000  19.67000 1.333000  0.2630000E-01  1.871000  
1 1 1 24 2  5  o 15.99000 1.129000  16.13000 1.579000  15.84000 1.613000  0.2873000      2.257000  
1 1 1 24 2  6  o 21.00000 0.8985000 21.25000 1.256000  20.76000 1.285000  0.4961000      1.797000  
1 1 1 24 2  7  o 11.21000 1.622000  10.67000 2.380000  11.74000 2.203000  -1.066000      3.243000  
1 1 1 24 2  8  o 33.59000 0.6567000 33.88000 0.9329000 33.30000 0.9247000 0.5803000      1.313000  
1 1 1 24 2  9  o 24.58000 0.7966000 25.44000 1.100000  23.72000 1.153000  1.722000       1.593000  
1 1 1 24 2  10 o 19.63000 0.9395000 19.92000 1.314000  19.33000 1.343000  0.5909000      1.879000  
1 1 1 24 2  11 o 17.95000 1.019000  17.91000 1.458000  17.99000 1.425000  -0.7726000E-01 2.038000  
1 1 1 24 2  12 o 9.645000 1.783000  9.749000 2.524000  9.540000 2.520000  0.2097000      3.567000  
1 1 1 24 2  13 o 14.17000 1.296000  14.46000 1.783000  13.88000 1.882000  0.5838000      2.593000  
1 1 1 24 2  14 o 8.063000 1.828000  9.361000 2.578000  6.765000 2.591000  2.596000       3.655000  
1 1 1 24 2  15 o 7.759000 1.860000  7.194000 2.627000  8.324000 2.633000  -1.130000      3.719000  
1 1 1 24 2  16 o 8.762000 1.850000  8.625000 2.612000  8.899000 2.621000  -0.2735000     3.701000  
1 1 1 24 2  17 o 18.24000 1.309000  17.54000 2.076000  18.94000 1.597000  -1.400000      2.619000  
1 1 1 24 2  18 o 12.58000 1.995000  11.86000 3.480000  13.30000 1.953000  -1.446000      3.991000  
1 1 1 24 2  19 o 17.87000 1.636000  18.74000 2.500000  17.01000 2.109000  1.728000       3.271000  
1 1 1 24 2  20 o 9.714000 2.435000  8.696000 3.782000  10.73000 3.068000  -2.036000      4.870000  
1 1 1 24 2  21 o 18.37000 1.868000  20.40000 2.473000  16.33000 2.799000  4.075000       3.735000  
1 1 1 24 2  22 o 17.79000 2.775000  17.79000 2.775000  ?        ?         ?              ?         
1 1 1 24 2  23 o 6.861000 3.108000  6.861000 3.108000  ?        ?         ?              ?         
1 1 1 24 2  24 o 19.60000 2.604000  19.60000 2.604000  ?        ?         ?              ?         
1 1 1 24 3  0  o 13.38000 2.013000  13.38000 2.013000  13.38000 2.013000  0.000000       0.000000  
1 1 1 24 3  1  o 29.55000 0.6957000 30.12000 0.9710000 28.99000 0.9964000 1.133000       1.391000  
1 1 1 24 3  2  o 19.91000 0.9330000 20.46000 1.286000  19.36000 1.352000  1.098000       1.866000  
1 1 1 24 3  3  o 16.81000 1.078000  16.60000 1.547000  17.01000 1.501000  -0.4146000     2.156000  
1 1 1 24 3  4  o 23.50000 0.8176000 23.88000 1.143000  23.11000 1.169000  0.7708000      1.635000  
1 1 1 24 3  5  o 23.56000 0.8165000 23.80000 1.135000  23.33000 1.174000  0.4721000      1.633000  
1 1 1 24 3  6  o 27.35000 0.7309000 27.15000 1.036000  27.54000 1.031000  -0.3920000     1.462000  
1 1 1 24 3  7  o 9.196000 1.816000  9.334000 2.544000  9.057000 2.593000  0.2775000      3.632000  
1 1 1 24 3  8  f 18.34000 1.005000  17.73000 1.471000  18.96000 1.370000  -1.234000      2.010000  
1 1 1 24 3  9  o 22.77000 0.8407000 22.97000 1.200000  22.57000 1.177000  0.3988000      1.681000  
1 1 1 24 3  10 o 25.59000 0.7699000 25.35000 1.106000  25.83000 1.071000  -0.4812000     1.540000  
1 1 1 24 3  11 o 27.47000 0.7385000 26.83000 1.059000  28.12000 1.029000  -1.289000      1.477000  
1 1 1 24 3  12 o 12.96000 1.446000  11.20000 2.297000  14.71000 1.757000  -3.502000      2.892000  
1 1 1 24 3  13 o 24.06000 0.8018000 23.88000 1.137000  24.23000 1.131000  -0.3404000     1.604000  
1 1 1 24 3  14 o 9.303000 1.902000  9.115000 2.605000  9.492000 2.772000  -0.3767000     3.804000  
1 1 1 24 3  15 o 30.44000 0.7166000 29.81000 1.023000  31.07000 1.004000  -1.269000      1.433000  
1 1 1 24 3  16 o 17.10000 1.405000  15.11000 2.430000  19.08000 1.412000  -3.978000      2.810000  
1 1 1 24 3  17 f 34.43000 0.9311000 33.10000 1.610000  35.77000 0.9353000 -2.667000      1.862000  
1 1 1 24 3  18 o 39.24000 1.125000  38.91000 2.058000  39.58000 0.9097000 -0.6692000     2.250000  
1 1 1 24 3  19 o 12.59000 2.070000  12.48000 3.593000  12.71000 2.055000  -0.2239000     4.139000  
1 1 1 24 3  20 o 14.28000 2.073000  14.23000 3.311000  14.32000 2.497000  -0.8461000E-01 4.147000  
1 1 1 24 3  21 o 7.078000 2.195000  7.205000 3.193000  6.951000 3.014000  0.2538000      4.390000  
1 1 1 24 3  22 o 10.75000 3.604000  10.75000 3.604000  ?        ?         ?              ?         
1 1 1 24 3  23 o 9.312000 3.552000  9.312000 3.552000  ?        ?         ?              ?         
1 1 1 24 3  24 o 9.412000 3.975000  9.412000 3.975000  ?        ?         ?              ?         
1 1 1 24 4  0  o 53.00000 0.8821000 53.00000 0.8821000 53.00000 0.8821000 0.000000       0.000000  
1 1 1 24 4  1  o 13.61000 1.825000  15.76000 1.838000  11.47000 3.153000  4.288000       3.650000  
1 1 1 24 4  2  o 9.492000 1.825000  6.514000 2.814000  12.47000 2.325000  -5.956000      3.650000  
1 1 1 24 4  3  o 55.64000 0.6329000 55.53000 0.8969000 55.75000 0.8931000 -0.2267000     1.266000  
1 1 1 24 4  4  o 17.14000 1.758000  11.87000 3.067000  22.41000 1.718000  -10.54000      3.515000  
1 1 1 24 4  5  o 20.16000 0.9291000 20.04000 1.319000  20.28000 1.308000  -0.2384000     1.858000  
1 1 1 24 4  6  o 18.31000 0.9993000 18.45000 1.393000  18.17000 1.433000  0.2836000      1.999000  
1 1 1 24 4  7  o 27.62000 0.7314000 26.59000 1.056000  28.66000 1.012000  -2.069000      1.463000  
1 1 1 24 4  8  o 22.51000 0.8455000 22.91000 1.170000  22.12000 1.221000  0.7987000      1.691000  
1 1 1 24 4  9  o 28.71000 0.7147000 29.22000 1.002000  28.19000 1.020000  1.030000       1.429000  
1 1 1 24 4  10 o 10.35000 1.712000  11.21000 2.286000  9.494000 2.550000  1.713000       3.425000  
1 1 1 24 4  11 o 10.72000 1.667000  8.961000 2.615000  12.47000 2.067000  -3.513000      3.333000  
1 1 1 24 4  12 o 25.09000 0.8394000 26.26000 1.069000  23.92000 1.294000  2.333000       1.679000  
1 1 1 24 4  13 o 15.29000 1.189000  15.38000 1.684000  15.20000 1.680000  0.1830000      2.379000  
1 1 1 24 4  14 o 14.22000 1.293000  14.84000 1.760000  13.60000 1.895000  1.237000       2.587000  
1 1 1 24 4  15 o 17.10000 1.292000  17.50000 2.044000  16.70000 1.581000  0.7987000      2.584000  
1 1 1 24 4  16 o 21.12000 1.700000  21.13000 3.153000  21.10000 1.272000  0.2968000E-01  3.400000  
1 1 1 24 4  17 o 23.34000 1.259000  21.85000 2.258000  24.83000 1.113000  -2.982000      2.517000  
1 1 1 24 4  18 o 16.22000 1.837000  14.41000 3.388000  18.03000 1.420000  -3.622000      3.674000  
1 1 1 24 4  19 o 32.06000 0.9675000 32.26000 1.680000  31.85000 0.9601000 0.4046000      1.935000  
1 1 1 24 4  20 o 13.01000 2.164000  12.28000 3.544000  13.73000 2.485000  -1.440000      4.328000  
1 1 1 24 4  21 o 11.41000 2.607000  11.18000 3.544000  11.64000 3.824000  -0.4636000     5.213000  
1 1 1 24 4  22 o 9.161000 3.890000  9.161000 3.890000  ?        ?         ?              ?         
1 1 1 24 4  23 o 9.796000 4.005000  9.796000 4.005000  ?        ?         ?              ?         
1 1 1 24 4  24 o 17.00000 2.878000  17.00000 2.878000  ?        ?         ?              ?         
1 1 1 24 4  25 o 10.37000 3.623000  10.37000 3.623000  ?        ?         ?              ?         
1 1 1 24 4  26 o 8.266000 3.749000  8.266000 3.749000  ?        ?         ?              ?         
1 1 1 24 5  0  o 41.03000 0.8880000 41.03000 0.8880000 41.03000 0.8880000 0.000000       0.000000  
1 1 1 24 5  1  o 38.10000 0.6360000 38.13000 0.8970000 38.07000 0.9017000 0.6382000E-01  1.272000  
1 1 1 24 5  2  o 23.95000 0.8133000 23.93000 1.146000  23.96000 1.154000  -0.2919000E-01 1.627000  
1 1 1 24 5  3  o 18.61000 0.9949000 17.93000 1.459000  19.29000 1.353000  -1.357000      1.990000  
1 1 1 24 5  4  o 25.53000 0.7653000 26.12000 1.064000  24.95000 1.100000  1.166000       1.531000  
1 1 1 24 5  5  o 13.01000 1.400000  12.60000 2.043000  13.43000 1.915000  -0.8323000     2.801000  
1 1 1 24 5  6  o 25.58000 0.7697000 25.98000 1.071000  25.19000 1.106000  0.7900000      1.539000  
1 1 1 24 5  7  o 34.91000 0.6498000 35.63000 0.9139000 34.19000 0.9240000 1.439000       1.300000  
1 1 1 24 5  8  o 27.90000 0.7355000 27.74000 1.045000  28.06000 1.035000  -0.3263000     1.471000  
1 1 1 24 5  9  o 33.11000 0.6775000 33.34000 0.9579000 32.88000 0.9583000 0.4602000      1.355000  
1 1 1 24 5  10 f 31.23000 0.7483000 31.25000 0.9819000 31.21000 1.129000  0.3900000E-01  1.497000  
1 1 1 24 5  11 o 35.37000 0.6570000 35.48000 0.9284000 35.26000 0.9299000 0.2290000      1.314000  
1 1 1 24 5  12 o 21.35000 0.8985000 21.80000 1.257000  20.90000 1.284000  0.9002000      1.797000  
1 1 1 24 5  13 o 7.510000 1.914000  7.638000 2.760000  7.383000 2.653000  0.2547000      3.828000  
1 1 1 24 5  14 o 12.28000 1.551000  11.44000 2.372000  13.12000 2.000000  -1.686000      3.103000  
1 1 1 24 5  15 o 28.18000 1.015000  29.33000 1.745000  27.03000 1.038000  2.302000       2.030000  
1 1 1 24 5  16 o 17.77000 1.476000  19.89000 2.467000  15.66000 1.621000  4.233000       2.952000  
1 1 1 24 5  17 o 16.44000 1.725000  15.88000 3.107000  17.00000 1.500000  -1.120000      3.450000  
1 1 1 24 5  18 o 15.83000 1.817000  13.84000 3.332000  17.81000 1.449000  -3.965000      3.633000  
1 1 1 24 5  19 o 22.42000 1.234000  22.42000 2.149000  22.43000 1.214000  -0.9188000E-02 2.468000  
1 1 1 24 5  20 o 18.73000 2.088000  17.08000 3.877000  20.37000 1.550000  -3.295000      4.176000  
1 1 1 24 5  21 o 9.917000 2.745000  9.529000 3.993000  10.30000 3.769000  -0.7752000     5.491000  
1 1 1 24 5  22 o 17.07000 2.125000  17.00000 2.795000  17.14000 3.202000  -0.1351000     4.250000  
1 1 1 24 5  23 o 10.37000 3.617000  10.37000 3.617000  ?        ?         ?              ?         
1 1 1 24 5  24 o 17.80000 2.754000  17.80000 2.754000  ?        ?         ?              ?         
1 1 1 24 5  25 o 10.05000 4.056000  10.05000 4.056000  ?        ?         ?              ?         
1 1 1 24 6  0  o 25.19000 1.101000  25.19000 1.101000  25.19000 1.101000  0.000000       0.000000  
1 1 1 24 6  1  o 29.80000 0.7050000 29.89000 1.006000  29.71000 0.9884000 0.1815000      1.410000  
1 1 1 24 6  2  o 27.50000 0.7385000 27.90000 1.048000  27.10000 1.041000  0.8000000      1.477000  
1 1 1 24 6  3  o 16.57000 1.108000  16.27000 1.593000  16.87000 1.540000  -0.5989000     2.216000  
1 1 1 24 6  4  o 17.90000 1.029000  18.56000 1.390000  17.25000 1.517000  1.309000       2.058000  
1 1 1 24 6  5  o 30.17000 0.6898000 30.53000 0.9685000 29.81000 0.9825000 0.7240000      1.380000  
1 1 1 24 6  6  o 33.41000 0.6650000 33.24000 0.9483000 33.59000 0.9326000 -0.3480000     1.330000  
1 1 1 24 6  7  o 44.62000 0.6716000 44.30000 0.8828000 44.95000 1.012000  -0.6526000     1.343000  
1 1 1 24 6  8  o 37.30000 0.6868000 36.82000 1.027000  37.78000 0.9123000 -0.9629000     1.374000  
1 1 1 24 6  9  o 22.76000 0.8532000 22.49000 1.215000  23.04000 1.199000  -0.5451000     1.706000  
1 1 1 24 6  10 o 12.91000 1.439000  13.02000 2.006000  12.80000 2.062000  0.2156000      2.877000  
1 1 1 24 6  11 o 17.09000 1.125000  17.93000 1.583000  16.25000 1.598000  1.686000       2.249000  
1 1 1 24 6  12 o 13.50000 1.372000  13.71000 1.977000  13.29000 1.903000  0.4191000      2.744000  
1 1 1 24 6  13 o 41.49000 0.6292000 40.98000 0.9029000 42.00000 0.8766000 -1.017000      1.258000  
1 1 1 24 6  14 o 15.87000 1.773000  15.05000 3.187000  16.68000 1.556000  -1.634000      3.546000  
1 1 1 24 6  15 o 10.94000 2.003000  8.803000 3.486000  13.08000 1.975000  -4.281000      4.006000  
1 1 1 24 6  16 o 8.367000 2.079000  7.683000 3.277000  9.051000 2.560000  -1.368000      4.158000  
1 1 1 24 6  17 o 19.55000 1.445000  18.54000 2.584000  20.56000 1.294000  -2.012000      2.890000  
1 1 1 24 6  18 o 21.83000 1.689000  21.86000 3.144000  21.79000 1.233000  0.6510000E-01  3.377000  
1 1 1 24 6  19 o 13.32000 2.049000  12.35000 3.458000  14.28000 2.201000  -1.935000      4.099000  
1 1 1 24 6  20 o 12.93000 2.094000  11.08000 3.573000  14.78000 2.185000  -3.708000      4.188000  
1 1 1 24 6  21 o 10.86000 2.608000  11.00000 3.604000  10.72000 3.771000  0.2806000      5.216000  
1 1 1 24 6  22 o 10.11000 2.564000  11.01000 3.601000  9.201000 3.651000  1.811000       5.128000  
1 1 1 24 6  23 o 13.59000 4.352000  13.59000 4.352000  ?        ?         ?              ?         
1 1 1 24 6  24 o 19.59000 3.507000  19.59000 3.507000  ?        ?         ?              ?         
1 1 1 24 6  25 o 11.00000 4.150000  11.00000 4.150000  ?        ?         ?              ?         
1 1 1 24 7  0  o 11.87000 2.372000  11.87000 2.372000  11.87000 2.372000  0.000000       0.000000  
1 1 1 24 7  1  o 8.570000 1.799000  7.446000 2.624000  9.694000 2.462000  -2.248000      3.598000  
1 1 1 24 7  2  o 7.665000 1.833000  6.940000 2.597000  8.391000 2.587000  -1.451000      3.666000  
1 1 1 24 7  3  o 19.01000 0.9647000 18.38000 1.407000  19.64000 1.320000  -1.253000      1.929000  
1 1 1 24 7  4  o 26.87000 0.7390000 26.28000 1.056000  27.46000 1.034000  -1.175000      1.478000  
1 1 1 24 7  5  o 14.43000 1.401000  14.57000 1.786000  14.30000 2.159000  0.2739000      2.802000  
1 1 1 24 7  6  o 33.41000 0.6598000 33.91000 0.9262000 32.91000 0.9399000 1.003000       1.320000  
1 1 1 24 7  7  o 12.62000 1.453000  13.16000 1.957000  12.08000 2.148000  1.074000       2.906000  
1 1 1 24 7  8  o 17.63000 1.092000  17.02000 1.653000  18.24000 1.428000  -1.214000      2.184000  
1 1 1 24 7  9  o 16.76000 1.147000  16.23000 1.721000  17.29000 1.518000  -1.053000      2.295000  
1 1 1 24 7  10 o 15.36000 1.209000  14.19000 1.865000  16.54000 1.541000  -2.353000      2.419000  
1 1 1 24 7  11 o 36.39000 0.6490000 36.20000 0.9291000 36.58000 0.9064000 -0.3744000     1.298000  
1 1 1 24 7  12 o 19.28000 1.034000  19.51000 1.541000  19.05000 1.380000  0.4561000      2.068000  
1 1 1 24 7  13 o 10.95000 2.123000  11.85000 3.493000  10.04000 2.415000  1.807000       4.247000  
1 1 1 24 7  14 o 13.49000 1.930000  12.44000 3.459000  14.53000 1.713000  -2.092000      3.860000  
1 1 1 24 7  15 o 23.40000 1.770000  19.78000 3.382000  27.02000 1.045000  -7.235000      3.540000  
1 1 1 24 7  16 o 7.933000 2.152000  7.378000 3.422000  8.488000 2.610000  -1.111000      4.303000  
1 1 1 24 7  17 o 21.89000 1.286000  20.66000 2.292000  23.12000 1.167000  -2.453000      2.572000  
1 1 1 24 7  18 o 8.169000 2.165000  7.409000 3.217000  8.928000 2.899000  -1.520000      4.330000  
1 1 1 24 7  19 o 24.21000 1.522000  23.25000 2.081000  25.18000 2.223000  -1.933000      3.045000  
1 1 1 24 7  20 o 7.365000 2.290000  8.007000 3.647000  6.723000 2.769000  1.284000       4.579000  
1 1 1 24 7  21 o 13.03000 2.852000  11.72000 4.307000  14.34000 3.738000  -2.620000      5.703000  
1 1 1 24 7  22 o 14.33000 2.878000  14.30000 4.333000  14.36000 3.789000  -0.5930000E-01 5.756000  
1 1 1 24 7  23 o 19.54000 2.344000  19.39000 3.626000  19.69000 2.970000  -0.2924000     4.687000  
1 1 1 24 7  24 o 18.91000 3.717000  18.91000 3.717000  ?        ?         ?              ?         
1 1 1 24 7  25 f 17.31000 3.962000  17.31000 3.962000  ?        ?         ?              ?         
1 1 1 24 7  26 o 11.09000 4.180000  11.09000 4.180000  ?        ?         ?              ?         
1 1 1 24 8  0  o 5.153000 2.951000  5.153000 2.951000  5.153000 2.951000  0.000000       0.000000  
1 1 1 24 8  1  o 16.78000 1.078000  17.35000 1.485000  16.20000 1.564000  1.159000       2.157000  
1 1 1 24 8  2  o 16.61000 1.209000  16.18000 1.606000  17.05000 1.808000  -0.8767000     2.419000  
1 1 1 24 8  3  o 21.82000 0.8605000 21.21000 1.243000  22.43000 1.190000  -1.223000      1.721000  
1 1 1 24 8  4  o 17.82000 1.028000  18.02000 1.432000  17.62000 1.475000  0.4014000      2.056000  
1 1 1 24 8  5  o 15.86000 1.150000  16.40000 1.571000  15.32000 1.681000  1.079000       2.300000  
1 1 1 24 8  6  o 10.32000 1.794000  9.616000 2.705000  11.02000 2.356000  -1.408000      3.587000  
1 1 1 24 8  7  o 13.00000 1.407000  13.72000 1.895000  12.28000 2.080000  1.434000       2.814000  
1 1 1 24 8  8  o 15.84000 1.139000  15.54000 1.656000  16.14000 1.565000  -0.6044000     2.278000  
1 1 1 24 8  9  o 23.49000 0.8212000 23.37000 1.181000  23.61000 1.141000  -0.2402000     1.642000  
1 1 1 24 8  10 o 25.77000 0.7750000 25.10000 1.117000  26.44000 1.074000  -1.339000      1.550000  
1 1 1 24 8  11 o 24.75000 0.8658000 25.95000 1.281000  23.55000 1.165000  2.403000       1.732000  
1 1 1 24 8  12 o 14.75000 1.770000  14.67000 3.112000  14.82000 1.686000  -0.1516000     3.539000  
1 1 1 24 8  13 o 9.512000 2.432000  12.43000 4.140000  6.597000 2.554000  5.829000       4.864000  
1 1 1 24 8  14 f 12.89000 2.302000  13.01000 4.162000  12.77000 1.966000  0.2358000      4.603000  
1 1 1 24 8  15 o 16.04000 1.713000  14.35000 3.110000  17.72000 1.436000  -3.370000      3.426000  
1 1 1 24 8  16 o 21.84000 1.236000  23.34000 2.035000  20.34000 1.403000  3.004000       2.472000  
1 1 1 24 8  17 o 22.27000 2.028000  19.44000 3.423000  25.10000 2.176000  -5.668000      4.056000  
1 1 1 24 8  18 o 14.08000 2.347000  12.54000 4.239000  15.63000 2.018000  -3.090000      4.695000  
1 1 1 24 8  19 o 10.10000 2.399000  9.031000 3.889000  11.17000 2.809000  -2.141000      4.797000  
1 1 1 24 8  20 o 14.48000 2.031000  11.48000 3.586000  17.49000 1.908000  -6.007000      4.061000  
1 1 1 24 8  21 o 26.82000 1.838000  25.48000 2.908000  28.16000 2.249000  -2.683000      3.676000  
1 1 1 24 8  22 o 23.65000 2.048000  23.54000 3.203000  23.76000 2.554000  -0.2214000     4.097000  
1 1 1 24 8  23 o 10.58000 2.861000  11.18000 4.296000  9.979000 3.779000  1.205000       5.721000  
1 1 1 24 8  24 o 10.22000 4.072000  10.22000 4.072000  ?        ?         ?              ?         
1 1 1 24 8  25 o 7.704000 3.531000  7.704000 3.531000  ?        ?         ?              ?         
1 1 1 24 8  26 o 7.924000 3.613000  7.924000 3.613000  ?        ?         ?              ?         
1 1 1 24 9  0  o 15.24000 2.184000  15.24000 2.184000  15.24000 2.184000  0.000000       0.000000  
1 1 1 24 9  1  o 29.07000 0.7181000 29.33000 1.015000  28.82000 1.016000  0.5080000      1.436000  
1 1 1 24 9  2  o 17.57000 1.058000  16.68000 1.565000  18.47000 1.423000  -1.788000      2.116000  
1 1 1 24 9  3  o 15.95000 1.206000  15.77000 1.781000  16.13000 1.626000  -0.3635000     2.412000  
1 1 1 24 9  4  o 35.48000 0.6891000 36.14000 1.022000  34.82000 0.9252000 1.327000       1.378000  
1 1 1 24 9  5  f 19.27000 0.9658000 20.02000 1.368000  18.52000 1.364000  1.491000       1.932000  
1 1 1 24 9  6  o 12.49000 1.454000  12.35000 2.112000  12.63000 1.999000  -0.2773000     2.908000  
1 1 1 24 9  7  o 6.624000 1.786000  7.615000 2.635000  5.634000 2.412000  1.980000       3.572000  
1 1 1 24 9  8  o 11.23000 1.603000  11.90000 2.163000  10.56000 2.367000  1.336000       3.206000  
1 1 1 24 9  9  o 25.67000 0.7738000 25.00000 1.122000  26.33000 1.066000  -1.335000      1.548000  
1 1 1 24 9  10 o 15.64000 1.641000  16.77000 2.763000  14.52000 1.773000  2.257000       3.283000  
1 1 1 24 9  11 o 26.26000 1.419000  25.88000 2.633000  26.64000 1.058000  -0.7569000     2.838000  
1 1 1 24 9  12 o 21.30000 1.299000  20.55000 2.293000  22.05000 1.220000  -1.502000      2.598000  
1 1 1 24 9  13 o 23.36000 1.215000  21.55000 2.177000  25.16000 1.081000  -3.612000      2.431000  
1 1 1 24 9  14 o 20.20000 1.380000  20.68000 2.199000  19.71000 1.666000  0.9687000      2.759000  
1 1 1 24 9  15 o 31.08000 0.9601000 31.44000 1.605000  30.71000 1.055000  0.7331000      1.920000  
1 1 1 24 9  16 o 10.95000 2.235000  12.53000 3.422000  9.369000 2.877000  3.162000       4.471000  
1 1 1 24 9  17 o 19.48000 1.955000  19.11000 3.533000  19.84000 1.674000  -0.7250000     3.910000  
1 1 1 24 9  18 o 8.102000 2.404000  9.161000 3.891000  7.043000 2.826000  2.118000       4.809000  
1 1 1 24 9  19 o 20.97000 1.978000  18.66000 3.678000  23.27000 1.459000  -4.609000      3.956000  
1 1 1 24 9  20 o 17.87000 2.239000  16.37000 4.154000  19.37000 1.673000  -3.001000      4.479000  
1 1 1 24 9  21 o 11.70000 2.875000  13.63000 4.404000  9.768000 3.698000  3.863000       5.751000  
1 1 1 24 9  22 o 8.567000 2.597000  8.225000 3.729000  8.909000 3.616000  -0.6840000     5.194000  
1 1 1 24 9  23 f 10.37000 2.804000  10.33000 4.151000  10.41000 3.770000  -0.8739000E-01 5.608000  
1 1 1 24 9  24 o 14.80000 2.611000  12.38000 4.277000  17.22000 2.997000  -4.840000      5.222000  
1 1 1 24 9  25 o 15.69000 4.111000  15.69000 4.111000  ?        ?         ?              ?         
1 1 1 24 9  26 o 7.510000 3.511000  7.510000 3.511000  ?        ?         ?              ?         
1 1 1 24 10 0  o 15.95000 1.668000  15.95000 1.668000  15.95000 1.668000  0.000000       0.000000  
1 1 1 24 10 1  o 31.42000 0.7195000 31.18000 1.059000  31.66000 0.9739000 -0.4750000     1.439000  
1 1 1 24 10 2  o 27.83000 0.7304000 27.94000 1.047000  27.73000 1.018000  0.2121000      1.461000  
1 1 1 24 10 3  o 16.05000 1.322000  15.60000 2.155000  16.51000 1.533000  -0.9115000     2.645000  
1 1 1 24 10 4  o 11.23000 1.610000  11.73000 2.233000  10.74000 2.320000  0.9896000      3.220000  
1 1 1 24 10 5  o 5.724000 1.703000  4.971000 2.260000  6.478000 2.548000  -1.507000      3.406000  
1 1 1 24 10 6  o 10.46000 1.662000  8.154000 2.665000  12.76000 1.987000  -4.608000      3.324000  
1 1 1 24 10 7  o 15.81000 1.167000  15.40000 1.721000  16.21000 1.577000  -0.8160000     2.334000  
1 1 1 24 10 8  o 11.87000 1.808000  11.23000 2.978000  12.52000 2.052000  -1.291000      3.616000  
1 1 1 24 10 9  o 23.80000 1.545000  22.88000 2.882000  24.72000 1.112000  -1.834000      3.089000  
1 1 1 24 10 10 o 9.524000 2.124000  9.092000 3.450000  9.956000 2.478000  -0.8641000     4.248000  
1 1 1 24 10 11 f 32.77000 0.9233000 31.17000 1.595000  34.37000 0.9314000 -3.199000      1.847000  
1 1 1 24 10 12 o 21.63000 1.695000  23.50000 2.956000  19.76000 1.659000  3.738000       3.390000  
1 1 1 24 10 13 o 27.50000 1.045000  26.60000 1.834000  28.40000 1.002000  -1.804000      2.090000  
1 1 1 24 10 14 o 12.77000 2.030000  12.65000 3.455000  12.89000 2.133000  -0.2410000     4.060000  
1 1 1 24 10 15 o 16.55000 1.847000  13.98000 3.287000  19.12000 1.686000  -5.140000      3.695000  
1 1 1 24 10 16 o 8.072000 2.071000  6.518000 2.976000  9.625000 2.880000  -3.107000      4.141000  
1 1 1 24 10 17 o 26.39000 1.494000  25.76000 2.677000  27.02000 1.326000  -1.266000      2.988000  
1 1 1 24 10 18 o 10.28000 2.585000  11.85000 4.251000  8.716000 2.944000  3.137000       5.170000  
1 1 1 24 10 19 o 24.53000 1.737000  22.57000 3.216000  26.48000 1.313000  -3.909000      3.474000  
1 1 1 24 10 20 o 8.645000 2.475000  9.570000 4.039000  7.720000 2.862000  1.850000       4.950000  
1 1 1 24 10 21 o 12.82000 2.808000  15.73000 4.196000  9.917000 3.733000  5.809000       5.616000  
1 1 1 24 10 22 o 9.005000 2.645000  8.611000 3.830000  9.399000 3.650000  -0.7879000     5.290000  
1 1 1 24 10 23 o 9.812000 2.760000  9.826000 4.099000  9.798000 3.696000  0.2806000E-01  5.519000  
1 1 1 24 10 24 o 10.52000 2.826000  11.94000 4.356000  9.100000 3.600000  2.837000       5.651000  
1 1 1 24 10 25 o 19.37000 3.704000  19.37000 3.704000  ?        ?         ?              ?         
1 1 1 24 10 26 o 6.559000 3.164000  6.559000 3.164000  ?        ?         ?              ?         
1 1 1 24 11 0  o 7.499000 3.169000  7.499000 3.169000  7.499000 3.169000  0.000000       0.000000  
1 1 1 24 11 1  o 9.572000 1.771000  8.430000 2.657000  10.71000 2.343000  -2.284000      3.542000  
1 1 1 24 11 2  o 13.50000 1.434000  13.50000 1.992000  13.50000 2.063000  -0.9089000E-02 2.867000  
1 1 1 24 11 3  o 26.02000 0.7664000 25.74000 1.108000  26.30000 1.059000  -0.5646000     1.533000  
1 1 1 24 11 4  o 17.64000 1.041000  18.56000 1.410000  16.72000 1.531000  1.845000       2.081000  
1 1 1 24 11 5  o 9.874000 1.774000  10.36000 2.464000  9.385000 2.553000  0.9781000      3.548000  
1 1 1 24 11 6  o 23.40000 1.593000  21.89000 2.988000  24.92000 1.103000  -3.034000      3.185000  
1 1 1 24 11 7  o 19.83000 1.017000  19.57000 1.562000  20.09000 1.304000  -0.5251000     2.035000  
1 1 1 24 11 8  o 19.31000 1.327000  20.03000 2.264000  18.60000 1.387000  1.435000       2.655000  
1 1 1 24 11 9  o 9.290000 2.234000  9.104000 3.432000  9.476000 2.860000  -0.3724000     4.467000  
1 1 1 24 11 10 o 10.86000 2.070000  14.00000 3.218000  7.714000 2.605000  6.285000       4.140000  
1 1 1 24 11 11 o 18.57000 1.513000  16.60000 2.747000  20.55000 1.267000  -3.953000      3.025000  
1 1 1 24 11 12 o 11.03000 2.091000  10.56000 3.516000  11.51000 2.264000  -0.9502000     4.182000  
1 1 1 24 11 13 o 20.46000 1.387000  19.49000 2.409000  21.43000 1.377000  -1.937000      2.775000  
1 1 1 24 11 14 o 9.226000 2.286000  9.486000 3.521000  8.965000 2.917000  0.5206000      4.572000  
1 1 1 24 11 15 o 26.74000 1.162000  24.87000 1.958000  28.62000 1.252000  -3.754000      2.324000  
1 1 1 24 11 16 o 10.09000 2.282000  9.753000 3.596000  10.42000 2.809000  -0.6647000     4.563000  
1 1 1 24 11 17 o 11.23000 2.569000  11.24000 4.311000  11.21000 2.794000  0.3389000E-01  5.137000  
1 1 1 24 11 18 o 16.76000 2.310000  14.68000 4.277000  18.84000 1.746000  -4.165000      4.620000  
1 1 1 24 11 19 o 10.25000 2.496000  9.768000 4.081000  10.73000 2.875000  -0.9576000     4.992000  
1 1 1 24 11 20 o 14.57000 2.347000  11.58000 4.330000  17.56000 1.811000  -5.976000      4.694000  
1 1 1 24 11 21 o 17.38000 2.440000  10.88000 4.299000  23.88000 2.309000  -13.00000      4.880000  
1 1 1 24 11 22 f 9.990000 2.825000  10.92000 4.328000  9.064000 3.632000  1.851000       5.650000  
1 1 1 24 11 23 o 22.07000 2.320000  18.36000 4.043000  25.78000 2.275000  -7.420000      4.639000  
1 1 1 24 11 24 o 12.54000 2.837000  11.51000 4.291000  13.58000 3.712000  -2.077000      5.674000  
1 1 1 24 11 25 o 9.928000 4.075000  9.928000 4.075000  ?        ?         ?              ?         
1 1 1 24 11 26 o 10.38000 4.143000  10.38000 4.143000  ?        ?         ?              ?         
1 1 1 24 12 0  o 12.64000 2.218000  12.64000 2.218000  12.64000 2.218000  0.000000       0.000000  
1 1 1 24 12 1  o 27.20000 0.7447000 27.12000 1.045000  27.28000 1.062000  -0.1659000     1.489000  
1 1 1 24 12 2  o 10.66000 1.635000  7.890000 2.620000  13.43000 1.957000  -5.541000      3.271000  
1 1 1 24 12 3  o 11.13000 1.716000  9.642000 2.712000  12.62000 2.103000  -2.980000      3.431000  
1 1 1 24 12 4  o 21.59000 1.018000  20.24000 1.573000  22.95000 1.292000  -2.708000      2.035000  
1 1 1 24 12 5  o 30.51000 0.7899000 30.41000 1.162000  30.61000 1.071000  -0.1976000     1.580000  
1 1 1 24 12 6  f 21.03000 1.232000  21.13000 2.114000  20.93000 1.266000  0.1987000      2.464000  
1 1 1 24 12 7  o 10.52000 2.220000  10.20000 3.467000  10.83000 2.775000  -0.6339000     4.441000  
1 1 1 24 12 8  o 24.66000 1.112000  24.06000 1.930000  25.26000 1.105000  -1.192000      2.224000  
1 1 1 24 12 9  o 10.07000 2.167000  10.61000 3.527000  9.533000 2.520000  1.081000       4.335000  
1 1 1 24 12 10 o 10.93000 2.131000  12.58000 3.413000  9.275000 2.552000  3.301000       4.262000  
1 1 1 24 12 11 o 18.22000 1.508000  17.50000 2.628000  18.94000 1.482000  -1.442000      3.017000  
1 1 1 24 12 12 o 13.23000 2.072000  13.24000 3.338000  13.22000 2.456000  0.1787000E-01  4.144000  
1 1 1 24 12 13 o 9.163000 2.517000  10.08000 4.083000  8.245000 2.945000  1.835000       5.034000  
1 1 1 24 12 14 o 8.801000 2.163000  7.309000 3.209000  10.29000 2.902000  -2.985000      4.326000  
1 1 1 24 12 15 o 7.920000 2.245000  8.141000 3.411000  7.699000 2.919000  0.4428000      4.490000  
1 1 1 24 12 16 o 25.09000 1.233000  25.38000 2.023000  24.80000 1.413000  0.5810000      2.467000  
1 1 1 24 12 17 o 24.09000 1.307000  23.53000 2.201000  24.66000 1.411000  -1.124000      2.615000  
1 1 1 24 12 18 o 6.749000 2.153000  7.026000 3.354000  6.472000 2.700000  0.5539000      4.306000  
1 1 1 24 12 19 o 15.45000 2.363000  12.32000 4.421000  18.59000 1.667000  -6.269000      4.725000  
1 1 1 24 12 20 o 11.09000 2.812000  11.21000 4.236000  10.97000 3.699000  0.2386000      5.624000  
1 1 1 24 12 21 o 24.47000 1.956000  22.95000 3.173000  25.99000 2.289000  -3.039000      3.913000  
1 1 1 24 12 22 o 22.72000 2.086000  21.87000 3.335000  23.57000 2.508000  -1.697000      4.173000  
1 1 1 24 12 23 o 14.63000 2.732000  12.13000 4.355000  17.14000 3.299000  -5.014000      5.463000  
1 1 1 24 12 24 o 9.760000 2.712000  8.930000 3.891000  10.59000 3.780000  -1.660000      5.425000  
1 1 1 24 12 25 o 11.30000 4.255000  11.30000 4.255000  ?        ?         ?              ?         
1 1 1 24 12 26 o 14.68000 4.332000  14.68000 4.332000  ?        ?         ?              ?         
1 1 1 24 13 0  o 17.45000 1.711000  17.45000 1.711000  17.45000 1.711000  0.000000       0.000000  
1 1 1 24 13 1  o 16.94000 1.159000  17.17000 1.703000  16.71000 1.572000  0.4646000      2.318000  
1 1 1 24 13 2  o 37.20000 0.7045000 37.16000 1.073000  37.24000 0.9136000 -0.8461000E-01 1.409000  
1 1 1 24 13 3  o 27.17000 0.8100000 26.97000 1.227000  27.38000 1.058000  -0.4072000     1.620000  
1 1 1 24 13 4  o 18.28000 1.230000  19.17000 1.623000  17.38000 1.849000  1.786000       2.460000  
1 1 1 24 13 5  o 29.93000 0.9642000 29.86000 1.650000  30.00000 0.9988000 -0.1422000     1.928000  
1 1 1 24 13 6  o 20.83000 1.248000  22.66000 2.063000  19.00000 1.405000  3.659000       2.496000  
1 1 1 24 13 7  o 33.66000 0.9389000 32.70000 1.564000  34.62000 1.039000  -1.920000      1.878000  
1 1 1 24 13 8  o 18.31000 1.485000  17.84000 2.562000  18.78000 1.502000  -0.9360000     2.969000  
1 1 1 24 13 9  o 16.07000 1.669000  16.04000 2.864000  16.10000 1.714000  -0.5692000E-01 3.337000  
1 1 1 24 13 10 o 12.29000 2.051000  11.70000 3.494000  12.87000 2.150000  -1.176000      4.102000  
1 1 1 24 13 11 f 7.916000 2.223000  9.020000 3.482000  6.811000 2.765000  2.210000       4.446000  
1 1 1 24 13 12 o 11.70000 2.234000  13.52000 3.397000  9.870000 2.901000  3.653000       4.467000  
1 1 1 24 13 13 o 13.30000 2.118000  11.11000 3.663000  15.48000 2.129000  -4.370000      4.236000  
1 1 1 24 13 14 o 21.10000 1.463000  22.03000 2.385000  20.16000 1.697000  1.878000       2.927000  
1 1 1 24 13 15 o 20.01000 1.570000  19.11000 2.720000  20.92000 1.566000  -1.814000      3.139000  
1 1 1 24 13 16 o 11.93000 2.068000  8.847000 3.556000  15.02000 2.111000  -6.172000      4.136000  
1 1 1 24 13 17 o 26.03000 1.210000  25.03000 2.027000  27.03000 1.324000  -1.998000      2.421000  
1 1 1 24 13 18 o 10.89000 2.354000  9.178000 3.927000  12.60000 2.597000  -3.424000      4.708000  
1 1 1 24 13 19 f 27.70000 1.530000  25.10000 2.782000  30.30000 1.272000  -5.208000      3.059000  
1 1 1 24 13 20 o 13.51000 2.721000  12.08000 4.268000  14.93000 3.376000  -2.843000      5.442000  
1 1 1 24 13 21 o 15.85000 2.645000  16.13000 4.109000  15.58000 3.333000  0.5517000      5.291000  
1 1 1 24 13 22 o 7.776000 2.477000  8.678000 3.829000  6.875000 3.143000  1.803000       4.954000  
1 1 1 24 13 23 o 10.06000 2.672000  8.812000 3.831000  11.30000 3.726000  -2.490000      5.343000  
1 1 1 24 13 24 o 8.864000 2.623000  9.530000 3.982000  8.198000 3.416000  1.332000       5.246000  
1 1 1 24 13 25 o 11.14000 4.245000  11.14000 4.245000  ?        ?         ?              ?         
1 1 1 24 13 26 f 8.540000 3.781000  8.540000 3.781000  ?        ?         ?              ?         
1 1 1 24 14 0  o 5.526000 3.215000  5.526000 3.215000  5.526000 3.215000  0.000000       0.000000  
1 1 1 24 14 1  o 18.01000 1.250000  18.34000 1.724000  17.68000 1.811000  0.6589000      2.500000  
1 1 1 24 14 2  o 12.31000 1.734000  13.55000 2.320000  11.06000 2.578000  2.485000       3.469000  
1 1 1 24 14 3  o 25.46000 1.108000  25.57000 1.904000  25.36000 1.134000  0.2112000      2.216000  
1 1 1 24 14 4  o 27.62000 1.050000  27.48000 1.811000  27.77000 1.063000  -0.2883000     2.100000  
1 1 1 24 14 5  o 25.16000 1.141000  24.00000 1.987000  26.32000 1.124000  -2.319000      2.282000  
1 1 1 24 14 6  o 13.25000 1.967000  12.19000 3.473000  14.32000 1.850000  -2.131000      3.935000  
1 1 1 24 14 7  o 26.28000 1.092000  25.25000 1.898000  27.32000 1.080000  -2.071000      2.184000  
1 1 1 24 14 8  o 12.08000 2.102000  11.31000 3.559000  12.85000 2.237000  -1.537000      4.203000  
1 1 1 24 14 9  o 7.001000 1.976000  5.879000 2.797000  8.123000 2.792000  -2.244000      3.952000  
1 1 1 24 14 10 o 14.13000 2.052000  14.38000 3.348000  13.87000 2.373000  0.5095000      4.104000  
1 1 1 24 14 11 o 20.59000 1.434000  21.22000 2.326000  19.96000 1.678000  1.258000       2.868000  
1 1 1 24 14 12 o 23.96000 1.291000  23.23000 2.163000  24.69000 1.411000  -1.454000      2.582000  
1 1 1 24 14 13 o 14.10000 2.091000  12.57000 3.638000  15.63000 2.064000  -3.059000      4.182000  
1 1 1 24 14 14 o 16.20000 2.404000  11.99000 4.521000  20.40000 1.635000  -8.406000      4.808000  
1 1 1 24 14 15 o 16.44000 2.407000  15.48000 4.448000  17.40000 1.843000  -1.921000      4.814000  
1 1 1 24 14 16 o 19.79000 1.489000  19.95000 2.459000  19.62000 1.679000  0.3280000      2.977000  
1 1 1 24 14 17 o 15.55000 2.279000  16.45000 3.965000  14.65000 2.247000  1.805000       4.557000  
1 1 1 24 14 18 o 7.412000 2.308000  8.384000 3.722000  6.441000 2.730000  1.943000       4.616000  
1 1 1 24 14 19 o 21.08000 2.113000  20.64000 3.419000  21.51000 2.484000  -0.8689000     4.226000  
1 1 1 24 14 20 o 17.24000 2.520000  17.15000 4.082000  17.32000 2.956000  -0.1718000     5.040000  
1 1 1 24 14 21 o 12.67000 2.799000  13.55000 4.283000  11.79000 3.605000  1.761000       5.598000  
1 1 1 24 14 22 o 8.440000 2.480000  7.542000 3.489000  9.337000 3.525000  -1.794000      4.959000  
1 1 1 24 14 23 o 7.361000 2.357000  7.663000 3.523000  7.059000 3.131000  0.6042000      4.713000  
1 1 1 24 14 24 o 16.38000 2.466000  16.64000 3.908000  16.13000 3.009000  0.5053000      4.932000  
1 1 1 24 14 25 o 8.267000 2.394000  6.615000 3.170000  9.918000 3.589000  -3.303000      4.789000  
1 1 1 24 14 26 o 7.545000 3.450000  7.545000 3.450000  ?        ?         ?              ?         
1 1 1 24 15 0  o 6.787000 3.498000  6.787000 3.498000  6.787000 3.498000  0.000000       0.000000  
1 1 1 24 15 1  o 21.77000 1.068000  22.51000 1.456000  21.02000 1.563000  1.492000       2.136000  
1 1 1 24 15 2  o 11.92000 2.215000  13.38000 3.388000  10.46000 2.854000  2.922000       4.430000  
1 1 1 24 15 3  o 29.30000 1.076000  29.50000 1.750000  29.11000 1.254000  0.3976000      2.153000  
1 1 1 24 15 4  o 18.64000 1.551000  17.96000 2.744000  19.32000 1.449000  -1.361000      3.103000  
1 1 1 24 15 5  o 32.25000 1.012000  32.32000 1.681000  32.17000 1.126000  0.1432000      2.024000  
1 1 1 24 15 6  o 36.60000 0.9382000 37.03000 1.556000  36.16000 1.049000  0.8678000      1.876000  
1 1 1 24 15 7  o 17.49000 1.649000  19.95000 2.447000  15.04000 2.212000  4.911000       3.298000  
1 1 1 24 15 8  o 19.30000 1.526000  20.10000 2.446000  18.51000 1.827000  1.587000       3.053000  
1 1 1 24 15 9  o 28.68000 1.149000  27.21000 1.901000  30.14000 1.291000  -2.927000      2.298000  
1 1 1 24 15 10 o 12.45000 2.222000  11.71000 3.679000  13.20000 2.494000  -1.496000      4.444000  
1 1 1 24 15 11 o 10.60000 2.273000  10.09000 3.623000  11.12000 2.747000  -1.032000      4.546000  
1 1 1 24 15 12 o 14.93000 1.939000  14.21000 3.306000  15.66000 2.028000  -1.442000      3.878000  
1 1 1 24 15 13 o 19.71000 1.533000  17.34000 2.664000  22.08000 1.518000  -4.737000      3.066000  
1 1 1 24 15 14 o 9.639000 2.605000  11.45000 4.317000  7.827000 2.917000  3.625000       5.211000  
1 1 1 24 15 15 o 16.47000 2.309000  15.89000 4.215000  17.06000 1.889000  -1.178000      4.619000  
1 1 1 24 15 16 o 11.47000 2.618000  13.14000 4.369000  9.794000 2.885000  3.347000       5.236000  
1 1 1 24 15 17 o 15.22000 2.590000  11.67000 4.430000  18.77000 2.684000  -7.100000      5.180000  
1 1 1 24 15 18 o 11.17000 2.866000  13.84000 4.586000  8.495000 3.439000  5.342000       5.732000  
1 1 1 24 15 19 o 13.19000 2.757000  13.08000 4.329000  13.30000 3.415000  -0.2286000     5.514000  
1 1 1 24 15 20 o 14.95000 2.540000  11.87000 4.243000  18.02000 2.792000  -6.142000      5.079000  
1 1 1 24 15 21 o 7.249000 2.320000  7.118000 3.350000  7.380000 3.212000  -0.2625000     4.641000  
1 1 1 24 15 22 o 9.423000 2.649000  10.41000 4.054000  8.436000 3.411000  1.974000       5.298000  
1 1 1 24 15 23 o 7.253000 2.337000  7.844000 3.559000  6.662000 3.028000  1.182000       4.673000  
1 1 1 24 15 24 o 7.558000 2.393000  8.026000 3.603000  7.090000 3.150000  0.9364000      4.786000  
1 1 1 24 15 25 o 9.464000 3.914000  9.464000 3.914000  ?        ?         ?              ?         
1 1 1 24 15 26 o 8.154000 3.583000  8.154000 3.583000  ?        ?         ?              ?         
1 1 1 24 16 0  o 19.81000 2.447000  19.81000 2.447000  19.81000 2.447000  0.000000       0.000000  
1 1 1 24 16 1  o 17.33000 1.619000  18.66000 2.523000  16.00000 2.031000  2.658000       3.239000  
1 1 1 24 16 2  o 11.87000 2.237000  12.77000 3.479000  10.97000 2.812000  1.803000       4.473000  
1 1 1 24 16 3  o 11.43000 2.194000  10.03000 3.613000  12.83000 2.492000  -2.798000      4.389000  
1 1 1 24 16 4  o 15.29000 1.984000  16.30000 2.999000  14.27000 2.599000  2.028000       3.968000  
1 1 1 24 16 5  o 25.66000 1.257000  25.98000 1.966000  25.35000 1.567000  0.6328000      2.514000  
1 1 1 24 16 6  o 9.378000 2.382000  10.48000 3.627000  8.279000 3.088000  2.199000       4.763000  
1 1 1 24 16 7  o 20.01000 1.706000  19.83000 2.496000  20.18000 2.327000  -0.3490000     3.413000  
1 1 1 24 16 8  o 18.32000 1.871000  18.45000 2.726000  18.18000 2.564000  0.2632000      3.742000  
1 1 1 24 16 9  f 20.49000 1.452000  20.53000 2.416000  20.45000 1.611000  0.7340000E-01  2.904000  
1 1 1 24 16 10 o 14.83000 1.957000  15.46000 3.139000  14.20000 2.338000  1.264000       3.914000  
1 1 1 24 16 11 o 20.43000 1.440000  19.60000 2.412000  21.25000 1.573000  -1.650000      2.879000  
1 1 1 24 16 12 o 15.59000 1.850000  14.82000 3.115000  16.36000 1.997000  -1.547000      3.701000  
1 1 1 24 16 13 o 8.716000 2.259000  9.297000 3.485000  8.135000 2.874000  1.163000       4.517000  
1 1 1 24 16 14 o 14.15000 2.654000  11.80000 4.399000  16.51000 2.973000  -4.709000      5.309000  
1 1 1 24 16 15 o 7.158000 2.382000  8.813000 3.957000  5.502000 2.652000  3.311000       4.763000  
1 1 1 24 16 16 o 13.59000 2.754000  12.45000 4.471000  14.73000 3.218000  -2.287000      5.509000  
1 1 1 24 16 17 o 8.126000 2.498000  8.164000 3.709000  8.088000 3.348000  0.7572000E-01  4.997000  
1 1 1 24 16 18 o 14.18000 2.675000  13.34000 4.320000  15.02000 3.154000  -1.671000      5.349000  
1 1 1 24 16 19 o 9.818000 2.664000  9.325000 3.955000  10.31000 3.568000  -0.9875000     5.327000  
1 1 1 24 16 20 o 10.47000 2.723000  9.918000 4.088000  11.02000 3.598000  -1.104000      5.446000  
1 1 1 24 16 21 o 14.19000 2.706000  14.04000 4.296000  14.33000 3.291000  -0.2937000     5.412000  
1 1 1 24 16 22 o 6.807000 2.208000  6.280000 3.054000  7.334000 3.191000  -1.054000      4.417000  
1 1 1 24 16 23 o 7.554000 2.382000  8.314000 3.663000  6.793000 3.046000  1.522000       4.764000  
1 1 1 24 16 24 o 7.693000 2.296000  6.541000 3.107000  8.845000 3.381000  -2.303000      4.592000  
1 1 1 24 16 25 o 10.65000 3.963000  10.65000 3.963000  ?        ?         ?              ?         
1 1 1 24 16 26 o 6.964000 3.236000  6.964000 3.236000  ?        ?         ?              ?         
1 1 1 24 17 0  f 16.69000 3.024000  16.69000 3.024000  16.69000 3.024000  0.000000       0.000000  
1 1 1 24 17 1  o 10.14000 2.468000  8.939000 3.451000  11.35000 3.529000  -2.406000      4.936000  
1 1 1 24 17 2  o 13.31000 2.534000  15.46000 2.971000  11.16000 4.106000  4.303000       5.068000  
1 1 1 24 17 3  o 24.05000 1.290000  22.42000 2.109000  25.67000 1.486000  -3.250000      2.580000  
1 1 1 24 17 4  o 16.06000 1.866000  16.73000 2.870000  15.39000 2.386000  1.337000       3.732000  
1 1 1 24 17 5  o 26.03000 1.340000  26.22000 1.906000  25.84000 1.884000  0.3789000      2.680000  
1 1 1 24 17 6  o 7.928000 2.297000  9.581000 3.572000  6.276000 2.889000  3.306000       4.594000  
1 1 1 24 17 7  o 15.98000 2.071000  16.09000 3.018000  15.86000 2.838000  0.2310000      4.143000  
1 1 1 24 17 8  o 23.19000 1.445000  23.84000 2.028000  22.54000 2.058000  1.307000       2.889000  
1 1 1 24 17 9  o 11.10000 2.402000  13.43000 3.382000  8.765000 3.412000  4.663000       4.804000  
1 1 1 24 17 10 o 17.79000 1.916000  17.06000 2.820000  18.51000 2.594000  -1.452000      3.831000  
1 1 1 24 17 11 o 9.921000 2.448000  11.59000 3.565000  8.256000 3.356000  3.330000       4.896000  
1 1 1 24 17 12 o 17.36000 1.984000  16.77000 2.868000  17.95000 2.743000  -1.184000      3.968000  
1 1 1 24 17 13 o 19.06000 1.785000  17.71000 2.683000  20.41000 2.354000  -2.695000      3.569000  
1 1 1 24 17 14 o 11.19000 2.834000  11.61000 4.419000  10.77000 3.551000  0.8398000      5.669000  
1 1 1 24 17 15 o 16.96000 2.585000  14.60000 4.485000  19.31000 2.570000  -4.710000      5.170000  
1 1 1 24 17 16 o 21.60000 2.238000  17.41000 4.017000  25.80000 1.977000  -8.388000      4.477000  
1 1 1 24 17 17 o 15.51000 2.574000  13.25000 4.378000  17.76000 2.707000  -4.510000      5.147000  
1 1 1 24 17 18 o 23.29000 1.868000  22.97000 3.062000  23.62000 2.140000  -0.6424000     3.736000  
1 1 1 24 17 19 o 9.550000 2.630000  8.877000 3.851000  10.22000 3.582000  -1.345000      5.259000  
1 1 1 24 17 20 o 11.15000 2.769000  11.38000 4.228000  10.92000 3.576000  0.4630000      5.538000  
1 1 1 24 17 21 o 7.077000 2.292000  7.924000 3.582000  6.231000 2.859000  1.693000       4.584000  
1 1 1 24 17 22 o 7.195000 2.275000  7.158000 3.323000  7.232000 3.107000  -0.7426000E-01 4.550000  
1 1 1 24 17 23 o 6.898000 2.245000  7.306000 3.373000  6.491000 2.964000  0.8151000      4.490000  
1 1 1 24 17 24 o 17.90000 3.483000  17.90000 3.483000  ?        ?         ?              ?         
1 1 1 24 17 25 o 10.64000 3.968000  10.64000 3.968000  ?        ?         ?              ?         
1 1 1 24 18 0  o 20.59000 3.184000  20.59000 3.184000  20.59000 3.184000  0.000000       0.000000  
1 1 1 24 18 1  o 16.04000 2.681000  14.21000 3.987000  17.86000 3.585000  -3.648000      5.362000  
1 1 1 24 18 2  o 11.20000 2.737000  10.40000 3.557000  12.01000 4.160000  -1.613000      5.473000  
1 1 1 24 18 3  o 21.46000 2.228000  21.46000 2.228000  ?        ?         ?              ?         
1 1 1 24 18 4  o 21.80000 2.181000  21.80000 2.181000  ?        ?         ?              ?         
1 1 1 24 18 5  o 11.23000 3.507000  11.23000 3.507000  ?        ?         ?              ?         
1 1 1 24 18 6  o 18.10000 1.793000  17.86000 2.571000  18.34000 2.500000  -0.4845000     3.586000  
1 1 1 24 18 7  o 11.69000 2.405000  10.32000 3.536000  13.06000 3.262000  -2.737000      4.811000  
1 1 1 24 18 8  o 7.844000 2.279000  9.322000 3.488000  6.366000 2.933000  2.956000       4.557000  
1 1 1 24 18 9  o 13.76000 2.268000  16.00000 2.940000  11.53000 3.455000  4.470000       4.537000  
1 1 1 24 18 10 o 16.44000 2.051000  14.61000 3.172000  18.28000 2.601000  -3.665000      4.102000  
1 1 1 24 18 11 o 16.94000 1.954000  15.63000 2.933000  18.25000 2.582000  -2.613000      3.907000  
1 1 1 24 18 12 o 25.97000 1.343000  25.64000 1.843000  26.30000 1.955000  -0.6600000     2.687000  
1 1 1 24 18 13 o 9.172000 2.427000  9.861000 3.476000  8.482000 3.388000  1.379000       4.854000  
1 1 1 24 18 14 o 23.26000 1.501000  20.29000 2.277000  26.23000 1.956000  -5.938000      3.002000  
1 1 1 24 18 15 o 27.94000 1.757000  25.33000 3.008000  30.56000 1.818000  -5.235000      3.515000  
1 1 1 24 18 16 o 17.92000 2.428000  17.33000 4.083000  18.51000 2.627000  -1.178000      4.855000  
1 1 1 24 18 17 o 8.995000 2.656000  9.807000 4.107000  8.183000 3.367000  1.624000       5.311000  
1 1 1 24 18 18 o 8.887000 2.617000  10.38000 4.149000  7.396000 3.189000  2.983000       5.233000  
1 1 1 24 18 19 o 9.445000 2.603000  10.93000 4.070000  7.960000 3.246000  2.972000       5.206000  
1 1 1 24 18 20 o 13.09000 2.375000  9.617000 3.898000  16.56000 2.713000  -6.942000      4.749000  
1 1 1 24 18 21 o 10.20000 3.956000  10.20000 3.956000  ?        ?         ?              ?         
1 1 1 24 18 22 o 10.75000 4.007000  10.75000 4.007000  ?        ?         ?              ?         
1 1 1 24 18 23 o 7.690000 3.476000  7.690000 3.476000  ?        ?         ?              ?         
1 1 1 24 19 0  o 22.14000 2.882000  22.14000 2.882000  22.14000 2.882000  0.000000       0.000000  
1 1 1 24 19 1  o 13.21000 4.185000  13.21000 4.185000  ?        ?         ?              ?         
1 1 1 24 19 2  o 21.38000 3.006000  21.38000 3.006000  ?        ?         ?              ?         
1 1 1 24 19 3  f 10.77000 4.011000  10.77000 4.011000  ?        ?         ?              ?         
1 1 1 24 19 4  o 12.16000 3.437000  12.16000 3.437000  ?        ?         ?              ?         
1 1 1 24 19 5  f 16.18000 2.852000  16.18000 2.852000  ?        ?         ?              ?         
1 1 1 24 19 6  o 25.01000 1.917000  25.01000 1.917000  ?        ?         ?              ?         
1 1 1 24 19 7  o 19.77000 2.333000  19.77000 2.333000  ?        ?         ?              ?         
1 1 1 24 19 8  o 22.32000 1.487000  20.56000 2.240000  24.07000 1.957000  -3.512000      2.974000  
1 1 1 24 19 9  o 7.581000 2.266000  7.824000 3.262000  7.338000 3.145000  0.4862000      4.531000  
1 1 1 24 19 10 o 6.600000 2.112000  6.002000 2.806000  7.197000 3.158000  -1.196000      4.224000  
1 1 1 24 19 11 o 8.252000 2.364000  8.639000 3.385000  7.865000 3.300000  0.7740000      4.728000  
1 1 1 24 19 12 o 11.85000 2.432000  11.92000 3.402000  11.78000 3.478000  0.1421000      4.865000  
1 1 1 24 19 13 o 11.98000 2.331000  14.12000 3.082000  9.840000 3.498000  4.279000       4.662000  
1 1 1 24 19 14 o 18.87000 1.796000  16.06000 2.791000  21.68000 2.260000  -5.615000      3.592000  
1 1 1 24 19 15 f 10.52000 2.676000  9.347000 4.019000  11.68000 3.536000  -2.335000      5.353000  
1 1 1 24 19 16 o 6.778000 2.216000  6.721000 3.233000  6.835000 3.032000  -0.1132000     4.432000  
1 1 1 24 19 17 o 16.96000 2.361000  13.77000 4.134000  20.15000 2.281000  -6.387000      4.721000  
1 1 1 24 19 18 o 10.36000 2.482000  8.078000 3.619000  12.65000 3.397000  -4.567000      4.964000  
1 1 1 24 19 19 o 9.897000 3.984000  9.897000 3.984000  ?        ?         ?              ?         
1 1 1 24 19 20 o 6.934000 3.272000  6.934000 3.272000  ?        ?         ?              ?         
1 1 1 24 19 21 o 11.98000 4.098000  11.98000 4.098000  ?        ?         ?              ?         
1 1 1 24 20 2  o 18.11000 3.514000  18.11000 3.514000  ?        ?         ?              ?         
1 1 1 24 20 3  o 13.94000 4.061000  13.94000 4.061000  ?        ?         ?              ?         
1 1 1 24 20 4  o 14.27000 4.020000  14.27000 4.020000  ?        ?         ?              ?         
1 1 1 24 20 5  o 25.69000 2.511000  25.69000 2.511000  ?        ?         ?              ?         
1 1 1 24 20 6  o 14.07000 3.952000  14.07000 3.952000  ?        ?         ?              ?         
1 1 1 24 20 7  o 19.95000 2.337000  19.95000 2.337000  ?        ?         ?              ?         
1 1 1 24 20 8  o 27.00000 1.786000  27.00000 1.786000  ?        ?         ?              ?         
1 1 1 24 20 9  o 18.42000 2.505000  18.42000 2.505000  ?        ?         ?              ?         
1 1 1 24 20 10 o 18.77000 2.407000  18.77000 2.407000  ?        ?         ?              ?         
1 1 1 24 20 11 o 17.51000 1.886000  15.27000 2.946000  19.74000 2.354000  -4.474000      3.771000  
1 1 1 24 20 12 o 8.938000 2.412000  9.341000 3.443000  8.535000 3.379000  0.8058000      4.824000  
1 1 1 24 20 13 o 25.72000 1.318000  23.25000 1.932000  28.20000 1.793000  -4.947000      2.636000  
1 1 1 24 20 14 o 11.48000 2.326000  12.98000 3.184000  9.978000 3.391000  3.002000       4.652000  
1 1 1 24 20 15 f 12.20000 2.568000  10.36000 4.105000  14.04000 3.085000  -3.681000      5.135000  
1 1 1 24 20 16 o 14.82000 4.129000  14.82000 4.129000  ?        ?         ?              ?         
1 1 1 24 20 17 o 12.07000 4.181000  12.07000 4.181000  ?        ?         ?              ?         
1 1 1 24 20 18 o 7.163000 3.343000  7.163000 3.343000  ?        ?         ?              ?         
1 1 1 24 20 19 o 20.94000 3.392000  20.94000 3.392000  ?        ?         ?              ?         
1 1 1 24 21 4  o 16.48000 3.483000  16.48000 3.483000  ?        ?         ?              ?         
1 1 1 24 21 5  o 12.45000 3.874000  12.45000 3.874000  ?        ?         ?              ?         
1 1 1 24 21 6  o 17.10000 3.334000  17.10000 3.334000  ?        ?         ?              ?         
1 1 1 24 21 7  o 29.71000 2.125000  29.71000 2.125000  ?        ?         ?              ?         
1 1 1 24 21 8  o 17.89000 3.159000  17.89000 3.159000  ?        ?         ?              ?         
1 1 1 24 21 9  f 34.70000 1.906000  34.70000 1.906000  ?        ?         ?              ?         
1 1 1 24 21 10 o 20.03000 2.751000  20.03000 2.751000  ?        ?         ?              ?         
1 1 1 24 21 11 o 13.43000 4.320000  13.43000 4.320000  ?        ?         ?              ?         
1 1 1 24 21 12 o 17.43000 2.427000  17.43000 2.427000  ?        ?         ?              ?         
1 1 1 24 21 13 o 11.40000 4.197000  11.40000 4.197000  ?        ?         ?              ?         
1 1 1 24 21 14 o 21.46000 3.194000  21.46000 3.194000  ?        ?         ?              ?         
1 1 1 24 21 15 o 9.070000 3.868000  9.070000 3.868000  ?        ?         ?              ?         
1 1 1 24 21 16 o 15.98000 4.059000  15.98000 4.059000  ?        ?         ?              ?         
1 1 1 24 22 7  o 15.83000 3.212000  15.83000 3.212000  ?        ?         ?              ?         
1 1 1 24 22 8  o 9.451000 3.632000  9.451000 3.632000  ?        ?         ?              ?         
1 1 1 24 22 9  o 13.03000 3.647000  13.03000 3.647000  ?        ?         ?              ?         
1 1 1 24 22 10 o 14.03000 3.580000  14.03000 3.580000  ?        ?         ?              ?         
1 1 1 24 23 9  o 11.73000 3.729000  11.73000 3.729000  ?        ?         ?              ?         
1 1 1 24 23 10 o 8.981000 3.584000  8.981000 3.584000  ?        ?         ?              ?         
1 1 1 25 0  1  o 12.41000 2.267000  12.41000 2.267000  12.41000 2.267000  0.000000       0.000000  
1 1 1 25 0  2  o 15.11000 1.804000  15.11000 1.804000  15.11000 1.804000  0.000000       0.000000  
1 1 1 25 0  3  o 5.951000 3.156000  5.951000 3.156000  5.951000 3.156000  0.000000       0.000000  
1 1 1 25 0  4  o 5.561000 3.303000  5.561000 3.303000  5.561000 3.303000  0.000000       0.000000  
1 1 1 25 0  5  o 6.297000 3.453000  6.297000 3.453000  6.297000 3.453000  0.000000       0.000000  
1 1 1 25 0  6  o 14.24000 3.517000  14.24000 3.517000  14.24000 3.517000  0.000000       0.000000  
1 1 1 25 0  7  o 26.51000 1.820000  26.51000 1.820000  26.51000 1.820000  0.000000       0.000000  
1 1 1 25 0  8  o 20.59000 2.276000  20.59000 2.276000  20.59000 2.276000  0.000000       0.000000  
1 1 1 25 0  9  o 7.894000 4.128000  7.894000 4.128000  7.894000 4.128000  0.000000       0.000000  
1 1 1 25 0  10 o 24.65000 1.951000  24.65000 1.951000  24.65000 1.951000  0.000000       0.000000  
1 1 1 25 0  11 o 6.224000 3.787000  6.224000 3.787000  6.224000 3.787000  0.000000       0.000000  
1 1 1 25 0  12 o 6.925000 3.993000  6.925000 3.993000  6.925000 3.993000  0.000000       0.000000  
1 1 1 25 0  13 o 12.76000 4.066000  12.76000 4.066000  12.76000 4.066000  0.000000       0.000000  
1 1 1 25 0  14 o 10.29000 4.345000  10.29000 4.345000  10.29000 4.345000  0.000000       0.000000  
1 1 1 25 0  15 o 12.91000 5.237000  12.91000 5.237000  12.91000 5.237000  0.000000       0.000000  
1 1 1 25 1  0  f 14.34000 1.907000  14.34000 1.907000  14.34000 1.907000  0.000000       0.000000  
1 1 1 25 1  1  o 16.62000 1.135000  16.96000 1.578000  16.29000 1.631000  0.6716000      2.269000  
1 1 1 25 1  2  o 27.75000 0.7497000 27.78000 1.053000  27.71000 1.068000  0.6553000E-01  1.499000  
1 1 1 25 1  3  o 20.63000 0.9438000 21.04000 1.299000  20.22000 1.370000  0.8169000      1.888000  
1 1 1 25 1  4  o 18.46000 1.499000  20.09000 2.231000  16.84000 2.003000  3.251000       2.999000  
1 1 1 25 1  5  o 24.83000 1.188000  26.40000 1.836000  23.27000 1.508000  3.134000       2.376000  
1 1 1 25 1  6  o 21.56000 1.339000  21.78000 2.144000  21.34000 1.605000  0.4335000      2.678000  
1 1 1 25 1  7  o 13.97000 2.282000  15.07000 3.046000  12.88000 3.399000  2.191000       4.564000  
1 1 1 25 1  8  o 34.05000 1.080000  32.62000 1.571000  35.47000 1.483000  -2.850000      2.160000  
1 1 1 25 1  9  o 21.93000 1.510000  21.57000 2.176000  22.29000 2.093000  -0.7217000     3.019000  
1 1 1 25 1  10 f 11.10000 2.488000  10.33000 3.541000  11.87000 3.496000  -1.538000      4.976000  
1 1 1 25 1  11 o 11.21000 2.505000  12.07000 3.541000  10.36000 3.544000  1.715000       5.010000  
1 1 1 25 1  12 o 24.76000 1.391000  24.31000 2.040000  25.21000 1.892000  -0.8925000     2.782000  
1 1 1 25 1  13 o 21.81000 1.562000  22.88000 2.144000  20.75000 2.271000  2.131000       3.124000  
1 1 1 25 1  14 o 21.65000 1.573000  21.83000 2.238000  21.47000 2.211000  0.3549000      3.146000  
1 1 1 25 1  15 o 10.63000 3.591000  10.63000 3.591000  ?        ?         ?              ?         
1 1 1 25 1  16 o 14.51000 4.203000  14.51000 4.203000  ?        ?         ?              ?         
1 1 1 25 2  0  o 7.930000 3.241000  7.930000 3.241000  7.930000 3.241000  0.000000       0.000000  
1 1 1 25 2  1  o 16.87000 1.107000  16.41000 1.625000  17.33000 1.505000  -0.9190000     2.215000  
1 1 1 25 2  2  o 15.29000 1.230000  15.58000 1.696000  14.99000 1.783000  0.5804000      2.461000  
1 1 1 25 2  3  o 8.589000 2.148000  8.599000 3.370000  8.580000 2.663000  0.1893000E-01  4.295000  
1 1 1 25 2  4  o 11.69000 2.164000  14.39000 3.119000  8.981000 3.002000  5.413000       4.329000  
1 1 1 25 2  5  o 14.98000 1.849000  16.81000 2.661000  13.16000 2.568000  3.647000       3.698000  
1 1 1 25 2  6  o 27.13000 1.131000  26.99000 1.819000  27.27000 1.346000  -0.2812000     2.263000  
1 1 1 25 2  7  o 25.14000 1.342000  25.09000 1.917000  25.19000 1.879000  -0.1042000     2.684000  
1 1 1 25 2  8  o 19.79000 1.684000  20.11000 2.335000  19.46000 2.428000  0.6527000      3.368000  
1 1 1 25 2  9  o 26.36000 1.301000  26.66000 1.823000  26.05000 1.858000  0.6179000      2.603000  
1 1 1 25 2  10 o 9.439000 2.451000  10.50000 3.559000  8.381000 3.371000  2.118000       4.902000  
1 1 1 25 2  11 o 25.24000 1.341000  24.35000 1.964000  26.12000 1.826000  -1.775000      2.682000  
1 1 1 25 2  12 o 10.48000 2.517000  9.790000 3.563000  11.18000 3.556000  -1.390000      5.034000  
1 1 1 25 2  13 o 15.94000 2.092000  17.33000 2.748000  14.56000 3.156000  2.768000       4.185000  
1 1 1 25 2  14 o 17.74000 2.691000  17.74000 2.691000  ?        ?         ?              ?         
1 1 1 25 2  15 o 17.78000 2.733000  17.78000 2.733000  ?        ?         ?              ?         
1 1 1 25 2  16 o 11.66000 4.226000  11.66000 4.226000  ?        ?         ?              ?         
1 1 1 25 3  0  o 16.76000 1.936000  16.76000 1.936000  16.76000 1.936000  0.000000       0.000000  
1 1 1 25 3  1  o 9.204000 2.055000  9.933000 2.870000  8.476000 2.941000  1.456000       4.110000  
1 1 1 25 3  2  o 11.25000 2.225000  12.53000 3.372000  9.978000 2.904000  2.554000       4.450000  
1 1 1 25 3  3  o 22.68000 1.259000  23.68000 1.988000  21.68000 1.546000  2.002000       2.519000  
1 1 1 25 3  4  o 12.43000 2.150000  14.52000 3.156000  10.35000 2.921000  4.172000       4.300000  
1 1 1 25 3  5  o 15.46000 1.829000  18.46000 2.500000  12.46000 2.670000  6.007000       3.657000  
1 1 1 25 3  6  o 21.94000 1.293000  22.50000 2.018000  21.39000 1.618000  1.108000       2.586000  
1 1 1 25 3  7  o 10.90000 2.272000  13.01000 3.375000  8.792000 3.043000  4.218000       4.544000  
1 1 1 25 3  8  o 8.353000 2.361000  7.321000 3.178000  9.384000 3.494000  -2.063000      4.723000  
1 1 1 25 3  9  o 12.55000 2.369000  10.59000 3.527000  14.51000 3.163000  -3.916000      4.738000  
1 1 1 25 3  10 o 27.71000 1.260000  27.07000 1.796000  28.34000 1.769000  -1.264000      2.521000  
1 1 1 25 3  11 o 10.02000 2.492000  10.76000 3.532000  9.276000 3.516000  1.483000       4.984000  
1 1 1 25 3  12 o 15.96000 2.099000  14.88000 3.230000  17.04000 2.680000  -2.160000      4.197000  
1 1 1 25 3  13 o 8.568000 3.446000  8.568000 3.446000  ?        ?         ?              ?         
1 1 1 25 3  14 o 16.97000 2.899000  16.97000 2.899000  ?        ?         ?              ?         
1 1 1 25 3  15 o 6.662000 3.059000  6.662000 3.059000  ?        ?         ?              ?         
1 1 1 25 3  16 o 9.092000 3.567000  9.092000 3.567000  ?        ?         ?              ?         
1 1 1 25 3  17 o 31.27000 2.409000  31.27000 2.409000  ?        ?         ?              ?         
1 1 1 25 4  0  o 19.19000 1.698000  19.19000 1.698000  19.19000 1.698000  0.000000       0.000000  
1 1 1 25 4  1  o 8.534000 2.248000  9.432000 3.434000  7.636000 2.902000  1.796000       4.496000  
1 1 1 25 4  2  o 13.59000 2.029000  15.32000 3.013000  11.85000 2.719000  3.467000       4.059000  
1 1 1 25 4  3  o 29.22000 1.046000  29.49000 1.678000  28.95000 1.249000  0.5404000      2.092000  
1 1 1 25 4  4  o 16.55000 1.703000  17.40000 2.687000  15.70000 2.092000  1.698000       3.405000  
1 1 1 25 4  5  o 26.31000 1.130000  26.33000 1.824000  26.28000 1.334000  0.5316000E-01  2.260000  
1 1 1 25 4  6  o 14.73000 1.919000  16.77000 2.791000  12.68000 2.634000  4.091000       3.838000  
1 1 1 25 4  7  o 28.87000 1.078000  28.81000 1.709000  28.93000 1.314000  -0.1208000     2.156000  
1 1 1 25 4  8  o 20.27000 1.629000  21.14000 2.188000  19.40000 2.414000  1.745000       3.258000  
1 1 1 25 4  9  o 22.15000 1.519000  21.55000 2.204000  22.74000 2.092000  -1.186000      3.039000  
1 1 1 25 4  10 o 18.70000 1.804000  16.68000 2.763000  20.73000 2.321000  -4.046000      3.609000  
1 1 1 25 4  11 o 12.50000 2.415000  13.79000 3.294000  11.22000 3.532000  2.568000       4.830000  
1 1 1 25 4  12 o 27.03000 1.856000  27.03000 1.856000  ?        ?         ?              ?         
1 1 1 25 4  13 o 17.53000 2.806000  17.53000 2.806000  ?        ?         ?              ?         
1 1 1 25 4  14 o 21.02000 2.361000  21.02000 2.361000  ?        ?         ?              ?         
1 1 1 25 4  15 o 21.99000 3.292000  21.99000 3.292000  ?        ?         ?              ?         
1 1 1 25 4  16 o 28.79000 1.948000  28.79000 1.948000  ?        ?         ?              ?         
1 1 1 25 4  17 o 14.55000 4.359000  14.55000 4.359000  ?        ?         ?              ?         
1 1 1 25 5  0  o 7.427000 4.041000  7.427000 4.041000  7.427000 4.041000  0.000000       0.000000  
1 1 1 25 5  1  o 8.848000 2.164000  7.631000 3.225000  10.06000 2.886000  -2.433000      4.328000  
1 1 1 25 5  2  o 14.06000 1.926000  16.58000 2.723000  11.53000 2.724000  5.052000       3.852000  
1 1 1 25 5  3  o 23.11000 1.244000  23.91000 1.984000  22.31000 1.502000  1.605000       2.489000  
1 1 1 25 5  4  o 25.24000 1.169000  25.63000 1.886000  24.84000 1.383000  0.7930000      2.338000  
1 1 1 25 5  5  o 30.72000 1.046000  30.55000 1.689000  30.89000 1.235000  -0.3428000     2.092000  
1 1 1 25 5  6  f 35.27000 0.9720000 34.96000 1.564000  35.58000 1.155000  -0.6245000     1.944000  
1 1 1 25 5  7  o 27.39000 1.129000  28.48000 1.777000  26.30000 1.393000  2.183000       2.258000  
1 1 1 25 5  8  o 46.91000 0.9918000 47.78000 1.414000  46.04000 1.391000  1.737000       1.984000  
1 1 1 25 5  9  o 27.38000 1.312000  28.48000 1.786000  26.29000 1.922000  2.186000       2.624000  
1 1 1 25 5  10 o 10.19000 2.502000  10.58000 3.566000  9.797000 3.512000  0.7803000      5.005000  
1 1 1 25 5  11 o 18.92000 2.523000  18.92000 2.523000  ?        ?         ?              ?         
1 1 1 25 5  12 o 12.30000 3.583000  12.30000 3.583000  ?        ?         ?              ?         
1 1 1 25 5  13 o 10.97000 4.166000  10.97000 4.166000  ?        ?         ?              ?         
1 1 1 25 5  14 o 11.38000 3.714000  11.38000 3.714000  ?        ?         ?              ?         
1 1 1 25 5  15 o 19.13000 2.725000  19.13000 2.725000  ?        ?         ?              ?         
1 1 1 25 5  16 o 33.88000 1.709000  33.88000 1.709000  ?        ?         ?              ?         
1 1 1 25 5  17 o 7.362000 3.498000  7.362000 3.498000  ?        ?         ?              ?         
1 1 1 25 5  18 o 16.05000 4.194000  16.05000 4.194000  ?        ?         ?              ?         
1 1 1 25 6  0  o 19.62000 2.352000  19.62000 2.352000  19.62000 2.352000  0.000000       0.000000  
1 1 1 25 6  1  o 14.86000 2.140000  12.78000 3.340000  16.94000 2.676000  -4.165000      4.280000  
1 1 1 25 6  2  o 27.00000 1.263000  27.50000 1.749000  26.49000 1.822000  1.020000       2.525000  
1 1 1 25 6  3  o 20.36000 1.611000  21.02000 2.207000  19.69000 2.347000  1.331000       3.222000  
1 1 1 25 6  4  o 25.36000 1.165000  25.32000 1.871000  25.40000 1.389000  -0.8730000E-01 2.330000  
1 1 1 25 6  5  o 22.92000 1.289000  23.03000 2.076000  22.81000 1.530000  0.2222000      2.579000  
1 1 1 25 6  6  f 34.51000 1.106000  34.04000 1.602000  34.99000 1.524000  -0.9571000     2.211000  
1 1 1 25 6  7  o 16.69000 2.009000  16.21000 2.939000  17.17000 2.741000  -0.9614000     4.019000  
1 1 1 25 6  8  o 21.06000 1.597000  21.91000 2.187000  20.20000 2.327000  1.713000       3.194000  
1 1 1 25 6  9  o 23.27000 1.463000  23.39000 2.137000  23.14000 1.998000  0.2473000      2.925000  
1 1 1 25 6  10 o 12.56000 4.256000  12.56000 4.256000  ?        ?         ?              ?         
1 1 1 25 6  11 o 8.549000 3.775000  8.549000 3.775000  ?        ?         ?              ?         
1 1 1 25 6  12 o 20.27000 2.467000  20.27000 2.467000  ?        ?         ?              ?         
1 1 1 25 6  13 o 9.101000 3.548000  9.101000 3.548000  ?        ?         ?              ?         
1 1 1 25 6  14 f 13.79000 3.506000  13.79000 3.506000  ?        ?         ?              ?         
1 1 1 25 6  15 o 10.28000 3.664000  10.28000 3.664000  ?        ?         ?              ?         
1 1 1 25 6  16 o 7.098000 3.199000  7.098000 3.199000  ?        ?         ?              ?         
1 1 1 25 6  18 o 24.74000 3.162000  24.74000 3.162000  ?        ?         ?              ?         
1 1 1 25 7  0  o 9.472000 4.214000  9.472000 4.214000  9.472000 4.214000  0.000000       0.000000  
1 1 1 25 7  1  o 11.73000 2.407000  12.78000 3.302000  10.68000 3.502000  2.107000       4.813000  
1 1 1 25 7  2  o 15.21000 2.118000  16.23000 2.790000  14.20000 3.186000  2.028000       4.235000  
1 1 1 25 7  3  o 22.29000 1.488000  22.86000 2.027000  21.72000 2.178000  1.148000       2.976000  
1 1 1 25 7  4  f 20.43000 1.631000  20.04000 2.369000  20.81000 2.244000  -0.7706000     3.263000  
1 1 1 25 7  5  o 10.85000 2.473000  12.22000 3.479000  9.479000 3.517000  2.740000       4.947000  
1 1 1 25 7  6  o 13.55000 2.355000  12.73000 3.454000  14.36000 3.202000  -1.629000      4.710000  
1 1 1 25 7  7  o 33.16000 1.137000  32.71000 1.658000  33.62000 1.557000  -0.9128000     2.274000  
1 1 1 25 7  8  o 15.28000 2.689000  12.18000 4.227000  18.38000 3.324000  -6.201000      5.378000  
1 1 1 25 7  9  o 13.72000 3.451000  13.72000 3.451000  ?        ?         ?              ?         
1 1 1 25 7  10 o 14.80000 3.333000  14.80000 3.333000  ?        ?         ?              ?         
1 1 1 25 7  11 o 7.485000 3.280000  7.485000 3.280000  ?        ?         ?              ?         
1 1 1 25 7  12 o 6.986000 3.138000  6.986000 3.138000  ?        ?         ?              ?         
1 1 1 25 7  13 f 21.14000 2.319000  21.14000 2.319000  ?        ?         ?              ?         
1 1 1 25 7  14 o 17.20000 2.819000  17.20000 2.819000  ?        ?         ?              ?         
1 1 1 25 7  15 o 8.643000 3.779000  8.643000 3.779000  ?        ?         ?              ?         
1 1 1 25 7  16 o 18.51000 2.643000  18.51000 2.643000  ?        ?         ?              ?         
1 1 1 25 7  17 o 9.412000 4.074000  9.412000 4.074000  ?        ?         ?              ?         
1 1 1 25 7  18 o 9.104000 3.989000  9.104000 3.989000  ?        ?         ?              ?         
1 1 1 25 8  0  o 5.614000 3.539000  5.614000 3.539000  5.614000 3.539000  0.000000       0.000000  
1 1 1 25 8  1  o 8.506000 2.380000  8.981000 3.437000  8.031000 3.293000  0.9502000      4.760000  
1 1 1 25 8  2  o 11.38000 2.477000  11.41000 3.522000  11.36000 3.484000  0.4878000E-01  4.954000  
1 1 1 25 8  3  o 25.25000 1.333000  24.88000 1.914000  25.63000 1.856000  -0.7568000     2.666000  
1 1 1 25 8  4  o 19.15000 1.742000  18.17000 2.561000  20.13000 2.362000  -1.958000      3.484000  
1 1 1 25 8  5  o 16.90000 2.418000  16.33000 3.995000  17.47000 2.723000  -1.143000      4.835000  
1 1 1 25 8  6  o 20.82000 1.958000  23.34000 2.938000  18.30000 2.588000  5.034000       3.916000  
1 1 1 25 8  7  o 29.45000 1.458000  29.56000 1.798000  29.35000 2.294000  0.2088000      2.915000  
1 1 1 25 8  8  o 24.06000 2.098000  24.06000 2.098000  ?        ?         ?              ?         
1 1 1 25 8  9  o 44.54000 1.444000  44.54000 1.444000  ?        ?         ?              ?         
1 1 1 25 8  10 o 15.50000 3.259000  15.50000 3.259000  ?        ?         ?              ?         
1 1 1 25 8  11 f 13.72000 3.426000  13.72000 3.426000  ?        ?         ?              ?         
1 1 1 25 8  12 o 21.98000 3.091000  21.98000 3.091000  ?        ?         ?              ?         
1 1 1 25 8  13 o 6.549000 3.156000  6.549000 3.156000  ?        ?         ?              ?         
1 1 1 25 8  14 o 6.547000 3.014000  6.547000 3.014000  ?        ?         ?              ?         
1 1 1 25 8  15 o 15.40000 3.190000  15.40000 3.190000  ?        ?         ?              ?         
1 1 1 25 8  16 o 6.459000 3.003000  6.459000 3.003000  ?        ?         ?              ?         
1 1 1 25 8  17 o 9.230000 4.019000  9.230000 4.019000  ?        ?         ?              ?         
1 1 1 25 9  0  o 7.911000 4.181000  7.911000 4.181000  7.911000 4.181000  0.000000       0.000000  
1 1 1 25 9  2  o 32.89000 1.137000  32.35000 1.654000  33.43000 1.560000  -1.087000      2.274000  
1 1 1 25 9  3  o 11.57000 4.109000  11.57000 4.109000  ?        ?         ?              ?         
1 1 1 25 9  4  o 19.35000 1.768000  18.00000 2.720000  20.69000 2.259000  -2.694000      3.536000  
1 1 1 25 9  5  o 27.59000 1.519000  27.56000 1.840000  27.61000 2.417000  -0.4492000E-01 3.037000  
1 1 1 25 9  6  o 25.72000 1.601000  25.55000 2.000000  25.89000 2.501000  -0.3399000     3.203000  
1 1 1 25 9  7  o 19.63000 2.544000  19.63000 2.544000  ?        ?         ?              ?         
1 1 1 25 9  8  o 14.83000 3.200000  14.83000 3.200000  ?        ?         ?              ?         
1 1 1 25 9  9  o 11.48000 3.548000  11.48000 3.548000  ?        ?         ?              ?         
1 1 1 25 9  10 o 13.59000 4.237000  13.59000 4.237000  ?        ?         ?              ?         
1 1 1 25 9  11 o 16.45000 3.053000  16.45000 3.053000  ?        ?         ?              ?         
1 1 1 25 9  12 o 13.61000 3.498000  13.61000 3.498000  ?        ?         ?              ?         
1 1 1 25 9  13 o 14.94000 3.293000  14.94000 3.293000  ?        ?         ?              ?         
1 1 1 25 9  14 o 15.63000 3.166000  15.63000 3.166000  ?        ?         ?              ?         
1 1 1 25 9  15 f 17.82000 2.699000  17.82000 2.699000  ?        ?         ?              ?         
1 1 1 25 9  16 o 10.89000 4.057000  10.89000 4.057000  ?        ?         ?              ?         
1 1 1 25 10 0  o 20.08000 3.355000  20.08000 3.355000  20.08000 3.355000  0.000000       0.000000  
1 1 1 25 10 1  o 32.26000 1.197000  31.14000 1.760000  33.39000 1.623000  -2.244000      2.394000  
1 1 1 25 10 2  o 19.60000 1.771000  18.54000 2.665000  20.67000 2.334000  -2.121000      3.543000  
1 1 1 25 10 3  o 28.60000 1.503000  29.40000 1.733000  27.80000 2.457000  1.602000       3.007000  
1 1 1 25 10 4  o 14.34000 2.621000  12.79000 3.512000  15.88000 3.892000  -3.084000      5.242000  
1 1 1 25 10 5  o 8.340000 3.400000  8.340000 3.400000  ?        ?         ?              ?         
1 1 1 25 10 6  o 7.950000 3.326000  7.950000 3.326000  ?        ?         ?              ?         
1 1 1 25 10 7  o 11.16000 4.216000  11.16000 4.216000  ?        ?         ?              ?         
1 1 1 25 10 8  o 16.55000 4.051000  16.55000 4.051000  ?        ?         ?              ?         
1 1 1 25 10 9  o 9.154000 3.563000  9.154000 3.563000  ?        ?         ?              ?         
1 1 1 25 10 10 o 6.854000 3.092000  6.854000 3.092000  ?        ?         ?              ?         
1 1 1 25 10 11 o 16.50000 2.993000  16.50000 2.993000  ?        ?         ?              ?         
1 1 1 25 10 12 o 30.85000 1.713000  30.85000 1.713000  ?        ?         ?              ?         
1 1 1 25 10 13 o 6.559000 3.018000  6.559000 3.018000  ?        ?         ?              ?         
1 1 1 25 10 14 o 6.099000 2.865000  6.099000 2.865000  ?        ?         ?              ?         
1 1 1 25 10 15 o 12.21000 3.486000  12.21000 3.486000  ?        ?         ?              ?         
1 1 1 25 11 0  o 5.885000 3.716000  5.885000 3.716000  5.885000 3.716000  0.000000       0.000000  
1 1 1 25 11 1  o 8.303000 2.482000  9.143000 3.573000  7.464000 3.446000  1.678000       4.964000  
1 1 1 25 11 2  o 26.56000 1.646000  27.86000 1.889000  25.26000 2.696000  2.603000       3.292000  
1 1 1 25 11 3  f 24.04000 1.814000  26.25000 1.947000  21.83000 3.061000  4.417000       3.628000  
1 1 1 25 11 4  o 31.61000 1.672000  31.61000 1.672000  ?        ?         ?              ?         
1 1 1 25 11 5  o 15.73000 4.196000  15.73000 4.196000  ?        ?         ?              ?         
1 1 1 25 11 6  f 6.064000 2.854000  6.064000 2.854000  ?        ?         ?              ?         
1 1 1 25 11 7  o 8.162000 3.411000  8.162000 3.411000  ?        ?         ?              ?         
1 1 1 25 11 8  o 17.79000 2.804000  17.79000 2.804000  ?        ?         ?              ?         
1 1 1 25 11 9  f 27.98000 1.832000  27.98000 1.832000  ?        ?         ?              ?         
1 1 1 25 11 10 o 12.21000 3.589000  12.21000 3.589000  ?        ?         ?              ?         
1 1 1 25 11 11 o 25.48000 1.976000  25.48000 1.976000  ?        ?         ?              ?         
1 1 1 25 11 12 o 13.88000 4.163000  13.88000 4.163000  ?        ?         ?              ?         
1 1 1 25 11 13 o 24.17000 1.981000  24.17000 1.981000  ?        ?         ?              ?         
1 1 1 25 11 14 o 7.565000 3.262000  7.565000 3.262000  ?        ?         ?              ?         
1 1 1 25 11 15 o 36.08000 2.238000  36.08000 2.238000  ?        ?         ?              ?         
1 1 1 25 11 16 o 9.833000 4.073000  9.833000 4.073000  ?        ?         ?              ?         
1 1 1 25 12 0  o 27.34000 2.644000  27.34000 2.644000  27.34000 2.644000  0.000000       0.000000  
1 1 1 25 12 1  o 41.89000 1.462000  42.52000 2.063000  41.27000 2.071000  1.256000       2.923000  
1 1 1 25 12 3  o 20.18000 3.479000  20.18000 3.479000  ?        ?         ?              ?         
1 1 1 25 12 4  o 23.38000 2.075000  23.38000 2.075000  ?        ?         ?              ?         
1 1 1 25 12 5  o 20.14000 2.437000  20.14000 2.437000  ?        ?         ?              ?         
1 1 1 25 12 6  o 26.70000 1.895000  26.70000 1.895000  ?        ?         ?              ?         
1 1 1 25 12 7  o 11.36000 3.601000  11.36000 3.601000  ?        ?         ?              ?         
1 1 1 25 12 8  o 21.53000 2.276000  21.53000 2.276000  ?        ?         ?              ?         
1 1 1 25 12 9  o 24.63000 1.992000  24.63000 1.992000  ?        ?         ?              ?         
1 1 1 25 12 10 o 14.98000 3.130000  14.98000 3.130000  ?        ?         ?              ?         
1 1 1 25 12 11 o 10.31000 3.526000  10.31000 3.526000  ?        ?         ?              ?         
1 1 1 25 12 12 o 11.59000 4.263000  11.59000 4.263000  ?        ?         ?              ?         
1 1 1 25 13 1  o 10.47000 4.131000  10.47000 4.131000  ?        ?         ?              ?         
1 1 1 25 13 2  o 21.03000 3.306000  21.03000 3.306000  ?        ?         ?              ?         
1 1 1 25 13 3  o 26.14000 2.715000  26.14000 2.715000  ?        ?         ?              ?         
1 1 1 25 13 4  o 6.895000 3.273000  6.895000 3.273000  ?        ?         ?              ?         
1 1 1 25 13 5  o 12.88000 4.186000  12.88000 4.186000  ?        ?         ?              ?         
1 1 1 25 13 6  o 9.576000 3.976000  9.576000 3.976000  ?        ?         ?              ?         
1 1 1 25 13 7  o 14.60000 4.112000  14.60000 4.112000  ?        ?         ?              ?         
1 1 1 25 13 8  o 12.33000 4.207000  12.33000 4.207000  ?        ?         ?              ?         
1 1 1 25 13 9  o 22.46000 2.984000  22.46000 2.984000  ?        ?         ?              ?         
1 1 1 25 13 10 o 15.05000 4.034000  15.05000 4.034000  ?        ?         ?              ?         
1 1 1 25 13 11 o 18.86000 3.376000  18.86000 3.376000  ?        ?         ?              ?         
1 1 1 25 13 12 o 9.236000 3.846000  9.236000 3.846000  ?        ?         ?              ?         
1 1 1 25 14 4  o 30.27000 2.391000  30.27000 2.391000  ?        ?         ?              ?         
1 1 1 25 14 5  o 34.76000 2.234000  34.76000 2.234000  ?        ?         ?              ?         
1 1 1 25 14 6  o 10.60000 4.111000  10.60000 4.111000  ?        ?         ?              ?         
1 1 1 25 14 7  o 13.32000 4.183000  13.32000 4.183000  ?        ?         ?              ?         
1 1 1 25 14 8  o 11.93000 4.152000  11.93000 4.152000  ?        ?         ?              ?         
1 1 1 25 14 9  o 17.17000 3.668000  17.17000 3.668000  ?        ?         ?              ?         
1 1 1 25 14 10 o 15.15000 3.938000  15.15000 3.938000  ?        ?         ?              ?         
1 1 1 25 14 11 o 17.15000 3.632000  17.15000 3.632000  ?        ?         ?              ?         
1 1 1 25 14 12 o 16.17000 3.755000  16.17000 3.755000  ?        ?         ?              ?         
1 1 1 25 15 7  o 20.49000 3.243000  20.49000 3.243000  ?        ?         ?              ?         
1 1 1 25 15 8  o 12.44000 4.077000  12.44000 4.077000  ?        ?         ?              ?         
1 1 1 25 15 9  o 19.78000 3.231000  19.78000 3.231000  ?        ?         ?              ?         
1 1 1 25 15 10 o 8.387000 3.639000  8.387000 3.639000  ?        ?         ?              ?         
1 1 1 25 15 11 o 10.16000 3.953000  10.16000 3.953000  ?        ?         ?              ?         
1 1 1 25 15 12 o 8.893000 3.749000  8.893000 3.749000  ?        ?         ?              ?         
# 
#END OF REFLECTIONS
