# generated using pymatgen
data_C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   31.57968852
_cell_length_b   33.48636370
_cell_length_c   47.14978035
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   110.51855198
_symmetry_Int_Tables_number   1
_chemical_formula_structural   C
_chemical_formula_sum   C2304
_cell_volume   46697.1665215
_cell_formula_units_Z   2304
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  C  C1  1  0.342624  0.498842  0.278712  1
  C  C2  1  0.842624  0.998842  0.278712  1
  C  C3  1  0.278310  0.421921  0.287203  1
  C  C4  1  0.778310  0.921921  0.287203  1
  C  C5  1  0.009291  0.498842  0.278712  1
  C  C6  1  0.509291  0.998842  0.278712  1
  C  C7  1  0.169850  0.318529  0.266586  1
  C  C8  1  0.669850  0.818529  0.266586  1
  C  C9  1  0.944977  0.421921  0.287203  1
  C  C10  1  0.444977  0.921921  0.287203  1
  C  C11  1  0.092624  0.248842  0.278712  1
  C  C12  1  0.592624  0.748842  0.278712  1
  C  C13  1  0.675958  0.498842  0.278712  1
  C  C14  1  0.175958  0.998842  0.278712  1
  C  C15  1  0.836517  0.318529  0.266586  1
  C  C16  1  0.336517  0.818529  0.266586  1
  C  C17  1  0.528310  0.671921  0.287203  1
  C  C18  1  0.028310  0.171921  0.287203  1
  C  C19  1  0.611643  0.421921  0.287203  1
  C  C20  1  0.111643  0.921921  0.287203  1
  C  C21  1  0.759291  0.248842  0.278712  1
  C  C22  1  0.259291  0.748842  0.278712  1
  C  C23  1  0.419850  0.568529  0.266586  1
  C  C24  1  0.919850  0.068529  0.266586  1
  C  C25  1  0.503184  0.318529  0.266586  1
  C  C26  1  0.003184  0.818529  0.266586  1
  C  C27  1  0.194977  0.671921  0.287203  1
  C  C28  1  0.694977  0.171921  0.287203  1
  C  C29  1  0.425958  0.248842  0.278712  1
  C  C30  1  0.925958  0.748842  0.278712  1
  C  C31  1  0.086517  0.568529  0.266586  1
  C  C32  1  0.586517  0.068529  0.266586  1
  C  C33  1  0.861643  0.671921  0.287203  1
  C  C34  1  0.361643  0.171921  0.287203  1
  C  C35  1  0.753184  0.568529  0.266586  1
  C  C36  1  0.253184  0.068529  0.266586  1
  C  C37  1  0.364235  0.494689  0.309776  1
  C  C38  1  0.864235  0.994689  0.309776  1
  C  C39  1  0.284068  0.391041  0.262855  1
  C  C40  1  0.784068  0.891041  0.262855  1
  C  C41  1  0.030902  0.494689  0.309776  1
  C  C42  1  0.530902  0.994689  0.309776  1
  C  C43  1  0.197440  0.327530  0.295228  1
  C  C44  1  0.697440  0.827530  0.295228  1
  C  C45  1  0.950734  0.391041  0.262855  1
  C  C46  1  0.450734  0.891041  0.262855  1
  C  C47  1  0.114235  0.244689  0.309776  1
  C  C48  1  0.614235  0.744689  0.309776  1
  C  C49  1  0.697568  0.494689  0.309776  1
  C  C50  1  0.197568  0.994689  0.309776  1
  C  C51  1  0.864107  0.327530  0.295228  1
  C  C52  1  0.364107  0.827530  0.295228  1
  C  C53  1  0.534068  0.641041  0.262855  1
  C  C54  1  0.034068  0.141041  0.262855  1
  C  C55  1  0.617401  0.391041  0.262855  1
  C  C56  1  0.117401  0.891041  0.262855  1
  C  C57  1  0.780902  0.244689  0.309776  1
  C  C58  1  0.280902  0.744689  0.309776  1
  C  C59  1  0.447440  0.577530  0.295228  1
  C  C60  1  0.947440  0.077530  0.295228  1
  C  C61  1  0.530773  0.327530  0.295228  1
  C  C62  1  0.030773  0.827530  0.295228  1
  C  C63  1  0.200734  0.641041  0.262855  1
  C  C64  1  0.700734  0.141041  0.262855  1
  C  C65  1  0.447568  0.244689  0.309776  1
  C  C66  1  0.947568  0.744689  0.309776  1
  C  C67  1  0.114107  0.577530  0.295228  1
  C  C68  1  0.614107  0.077530  0.295228  1
  C  C69  1  0.867401  0.641041  0.262855  1
  C  C70  1  0.367401  0.141041  0.262855  1
  C  C71  1  0.780773  0.577530  0.295228  1
  C  C72  1  0.280773  0.077530  0.295228  1
  C  C73  1  0.227410  0.599407  0.306582  1
  C  C74  1  0.727410  0.099407  0.306582  1
  C  C75  1  0.151647  0.515726  0.281929  1
  C  C76  1  0.651647  0.015726  0.281929  1
  C  C77  1  0.894076  0.599407  0.306582  1
  C  C78  1  0.394077  0.099407  0.306582  1
  C  C79  1  0.074694  0.439712  0.294209  1
  C  C80  1  0.574694  0.939712  0.294209  1
  C  C81  1  0.818313  0.515726  0.281929  1
  C  C82  1  0.318313  0.015726  0.281929  1
  C  C83  1  0.977410  0.349407  0.306582  1
  C  C84  1  0.477410  0.849407  0.306582  1
  C  C85  1  0.560743  0.599407  0.306582  1
  C  C86  1  0.060743  0.099407  0.306582  1
  C  C87  1  0.741361  0.439712  0.294209  1
  C  C88  1  0.241361  0.939712  0.294209  1
  C  C89  1  0.901647  0.265726  0.281929  1
  C  C90  1  0.401647  0.765726  0.281929  1
  C  C91  1  0.484980  0.515726  0.281929  1
  C  C92  1  0.984980  0.015726  0.281929  1
  C  C93  1  0.644077  0.349407  0.306582  1
  C  C94  1  0.144077  0.849407  0.306582  1
  C  C95  1  0.324694  0.689712  0.294209  1
  C  C96  1  0.824694  0.189712  0.294209  1
  C  C97  1  0.408028  0.439712  0.294209  1
  C  C98  1  0.908028  0.939712  0.294209  1
  C  C99  1  0.568313  0.265726  0.281929  1
  C  C100  1  0.068313  0.765726  0.281929  1
  C  C101  1  0.310743  0.349407  0.306582  1
  C  C102  1  0.810743  0.849407  0.306582  1
  C  C103  1  0.991361  0.689712  0.294209  1
  C  C104  1  0.491361  0.189712  0.294209  1
  C  C105  1  0.234980  0.265726  0.281929  1
  C  C106  1  0.734980  0.765726  0.281929  1
  C  C107  1  0.658028  0.689712  0.294209  1
  C  C108  1  0.158028  0.189712  0.294209  1
  C  C109  1  0.224390  0.612032  0.273984  1
  C  C110  1  0.724390  0.112032  0.273984  1
  C  C111  1  0.135110  0.541251  0.306873  1
  C  C112  1  0.635110  0.041251  0.306873  1
  C  C113  1  0.891057  0.612032  0.273984  1
  C  C114  1  0.391057  0.112032  0.273984  1
  C  C115  1  0.058076  0.442294  0.259038  1
  C  C116  1  0.558076  0.942294  0.259038  1
  C  C117  1  0.801776  0.541251  0.306874  1
  C  C118  1  0.301776  0.041251  0.306873  1
  C  C119  1  0.974390  0.362032  0.273984  1
  C  C120  1  0.474390  0.862032  0.273984  1
  C  C121  1  0.557723  0.612032  0.273984  1
  C  C122  1  0.057723  0.112032  0.273984  1
  C  C123  1  0.724743  0.442294  0.259038  1
  C  C124  1  0.224743  0.942294  0.259038  1
  C  C125  1  0.885110  0.291251  0.306873  1
  C  C126  1  0.385110  0.791251  0.306873  1
  C  C127  1  0.468443  0.541251  0.306874  1
  C  C128  1  0.968443  0.041251  0.306873  1
  C  C129  1  0.641057  0.362032  0.273984  1
  C  C130  1  0.141057  0.862032  0.273984  1
  C  C131  1  0.308076  0.692294  0.259038  1
  C  C132  1  0.808076  0.192294  0.259038  1
  C  C133  1  0.391410  0.442294  0.259038  1
  C  C134  1  0.891410  0.942294  0.259038  1
  C  C135  1  0.551776  0.291251  0.306874  1
  C  C136  1  0.051776  0.791251  0.306873  1
  C  C137  1  0.307723  0.362032  0.273984  1
  C  C138  1  0.807723  0.862032  0.273984  1
  C  C139  1  0.974743  0.692294  0.259038  1
  C  C140  1  0.474743  0.192294  0.259038  1
  C  C141  1  0.218443  0.291251  0.306873  1
  C  C142  1  0.718443  0.791251  0.306873  1
  C  C143  1  0.641410  0.692294  0.259038  1
  C  C144  1  0.141410  0.192294  0.259038  1
  C  C145  1  0.198782  0.523853  0.268420  1
  C  C146  1  0.698782  0.023853  0.268420  1
  C  C147  1  0.133710  0.462227  0.293209  1
  C  C148  1  0.633710  0.962227  0.293209  1
  C  C149  1  0.865448  0.523853  0.268420  1
  C  C150  1  0.365448  0.023853  0.268420  1
  C  C151  1  0.069617  0.390112  0.305175  1
  C  C152  1  0.569617  0.890112  0.305175  1
  C  C153  1  0.800377  0.462227  0.293209  1
  C  C154  1  0.300377  0.962227  0.293209  1
  C  C155  1  0.948782  0.273853  0.268420  1
  C  C156  1  0.448782  0.773853  0.268420  1
  C  C157  1  0.532115  0.523853  0.268420  1
  C  C158  1  0.032115  0.023853  0.268420  1
  C  C159  1  0.736283  0.390112  0.305175  1
  C  C160  1  0.236283  0.890112  0.305175  1
  C  C161  1  0.383710  0.712227  0.293209  1
  C  C162  1  0.883710  0.212227  0.293209  1
  C  C163  1  0.467044  0.462227  0.293209  1
  C  C164  1  0.967043  0.962227  0.293209  1
  C  C165  1  0.615448  0.273853  0.268420  1
  C  C166  1  0.115448  0.773853  0.268420  1
  C  C167  1  0.319617  0.640112  0.305175  1
  C  C168  1  0.819617  0.140112  0.305175  1
  C  C169  1  0.402950  0.390112  0.305175  1
  C  C170  1  0.902950  0.890112  0.305175  1
  C  C171  1  0.050377  0.712227  0.293209  1
  C  C172  1  0.550377  0.212227  0.293209  1
  C  C173  1  0.282115  0.273853  0.268420  1
  C  C174  1  0.782115  0.773853  0.268420  1
  C  C175  1  0.986283  0.640112  0.305175  1
  C  C176  1  0.486283  0.140112  0.305175  1
  C  C177  1  0.717043  0.712227  0.293209  1
  C  C178  1  0.217043  0.212227  0.293209  1
  C  C179  1  0.652950  0.640112  0.305175  1
  C  C180  1  0.152950  0.140112  0.305175  1
  C  C181  1  0.236255  0.525396  0.291022  1
  C  C182  1  0.736255  0.025396  0.291022  1
  C  C183  1  0.152615  0.437453  0.269624  1
  C  C184  1  0.652615  0.937453  0.269624  1
  C  C185  1  0.902922  0.525396  0.291022  1
  C  C186  1  0.402922  0.025396  0.291022  1
  C  C187  1  0.072381  0.358322  0.281381  1
  C  C188  1  0.572381  0.858322  0.281381  1
  C  C189  1  0.819282  0.437453  0.269624  1
  C  C190  1  0.319282  0.937453  0.269624  1
  C  C191  1  0.986255  0.275396  0.291022  1
  C  C192  1  0.486255  0.775396  0.291022  1
  C  C193  1  0.569589  0.525396  0.291022  1
  C  C194  1  0.069589  0.025396  0.291022  1
  C  C195  1  0.739048  0.358322  0.281381  1
  C  C196  1  0.239048  0.858322  0.281381  1
  C  C197  1  0.402615  0.687453  0.269624  1
  C  C198  1  0.902615  0.187453  0.269624  1
  C  C199  1  0.485949  0.437453  0.269624  1
  C  C200  1  0.985949  0.937453  0.269624  1
  C  C201  1  0.652922  0.275396  0.291022  1
  C  C202  1  0.152922  0.775396  0.291022  1
  C  C203  1  0.322381  0.608322  0.281381  1
  C  C204  1  0.822381  0.108322  0.281381  1
  C  C205  1  0.405714  0.358322  0.281381  1
  C  C206  1  0.905714  0.858322  0.281381  1
  C  C207  1  0.069282  0.687453  0.269624  1
  C  C208  1  0.569282  0.187453  0.269624  1
  C  C209  1  0.319589  0.275396  0.291022  1
  C  C210  1  0.819589  0.775396  0.291022  1
  C  C211  1  0.989048  0.608322  0.281381  1
  C  C212  1  0.489048  0.108322  0.281381  1
  C  C213  1  0.735949  0.687453  0.269624  1
  C  C214  1  0.235949  0.187453  0.269624  1
  C  C215  1  0.655714  0.608322  0.281381  1
  C  C216  1  0.155714  0.108322  0.281381  1
  C  C217  1  0.288072  0.473053  0.280007  1
  C  C218  1  0.788072  0.973053  0.280007  1
  C  C219  1  0.180458  0.398507  0.311835  1
  C  C220  1  0.680458  0.898507  0.311835  1
  C  C221  1  0.954739  0.473053  0.280007  1
  C  C222  1  0.454739  0.973053  0.280007  1
  C  C223  1  0.117298  0.298590  0.267185  1
  C  C224  1  0.617298  0.798590  0.267185  1
  C  C225  1  0.847125  0.398507  0.311835  1
  C  C226  1  0.347125  0.898507  0.311835  1
  C  C227  1  0.038072  0.223053  0.280007  1
  C  C228  1  0.538072  0.723053  0.280007  1
  C  C229  1  0.621405  0.473053  0.280007  1
  C  C230  1  0.121405  0.973053  0.280007  1
  C  C231  1  0.783965  0.298590  0.267185  1
  C  C232  1  0.283965  0.798590  0.267185  1
  C  C233  1  0.430458  0.648507  0.311835  1
  C  C234  1  0.930458  0.148507  0.311835  1
  C  C235  1  0.513791  0.398507  0.311835  1
  C  C236  1  0.013791  0.898507  0.311835  1
  C  C237  1  0.704738  0.223053  0.280007  1
  C  C238  1  0.204739  0.723053  0.280007  1
  C  C239  1  0.367298  0.548590  0.267185  1
  C  C240  1  0.867298  0.048590  0.267185  1
  C  C241  1  0.450632  0.298590  0.267185  1
  C  C242  1  0.950632  0.798590  0.267185  1
  C  C243  1  0.097125  0.648507  0.311835  1
  C  C244  1  0.597125  0.148507  0.311835  1
  C  C245  1  0.371405  0.223053  0.280007  1
  C  C246  1  0.871405  0.723053  0.280007  1
  C  C247  1  0.033965  0.548590  0.267185  1
  C  C248  1  0.533965  0.048590  0.267185  1
  C  C249  1  0.763791  0.648507  0.311835  1
  C  C250  1  0.263791  0.148507  0.311835  1
  C  C251  1  0.700632  0.548590  0.267185  1
  C  C252  1  0.200632  0.048590  0.267185  1
  C  C253  1  0.258949  0.490143  0.302468  1
  C  C254  1  0.758949  0.990143  0.302468  1
  C  C255  1  0.179071  0.410142  0.278762  1
  C  C256  1  0.679071  0.910142  0.278762  1
  C  C257  1  0.925616  0.490143  0.302468  1
  C  C258  1  0.425616  0.990143  0.302468  1
  C  C259  1  0.093081  0.324276  0.290167  1
  C  C260  1  0.593081  0.824276  0.290167  1
  C  C261  1  0.845738  0.410142  0.278762  1
  C  C262  1  0.345737  0.910142  0.278762  1
  C  C263  1  0.008949  0.240142  0.302468  1
  C  C264  1  0.508949  0.740143  0.302468  1
  C  C265  1  0.592282  0.490143  0.302468  1
  C  C266  1  0.092282  0.990142  0.302468  1
  C  C267  1  0.759747  0.324276  0.290167  1
  C  C268  1  0.259747  0.824276  0.290167  1
  C  C269  1  0.429071  0.660141  0.278762  1
  C  C270  1  0.929071  0.160142  0.278762  1
  C  C271  1  0.512404  0.410142  0.278762  1
  C  C272  1  0.012404  0.910142  0.278762  1
  C  C273  1  0.675616  0.240142  0.302468  1
  C  C274  1  0.175616  0.740143  0.302468  1
  C  C275  1  0.343081  0.574276  0.290167  1
  C  C276  1  0.843081  0.074276  0.290167  1
  C  C277  1  0.426414  0.324276  0.290167  1
  C  C278  1  0.926414  0.824276  0.290167  1
  C  C279  1  0.095737  0.660142  0.278762  1
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  C  C1803  1  0.107400  0.629947  0.648442  1
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  C  C1807  1  0.022794  0.545597  0.660855  1
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  C  C1809  1  0.774066  0.629947  0.648442  1
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  C  C1873  1  0.209642  0.652584  0.624158  1
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  C  C1875  1  0.120801  0.589840  0.660579  1
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  C  C1877  1  0.876309  0.652584  0.624158  1
  C  C1878  1  0.376309  0.152584  0.624158  1
  C  C1879  1  0.037923  0.506627  0.672333  1
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  C  C1881  1  0.787468  0.589840  0.660579  1
  C  C1882  1  0.287468  0.089840  0.660579  1
  C  C1883  1  0.959642  0.402584  0.624158  1
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  C  C1887  1  0.704590  0.506627  0.672333  1
  C  C1888  1  0.204590  0.006627  0.672333  1
  C  C1889  1  0.370801  0.839840  0.660579  1
  C  C1890  1  0.870801  0.339840  0.660579  1
  C  C1891  1  0.454134  0.589840  0.660579  1
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  C  C1893  1  0.626309  0.402584  0.624158  1
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  C  C1895  1  0.287923  0.756627  0.672333  1
  C  C1896  1  0.787923  0.256627  0.672333  1
  C  C1897  1  0.371256  0.506627  0.672333  1
  C  C1898  1  0.871256  0.006627  0.672333  1
  C  C1899  1  0.037468  0.839840  0.660579  1
  C  C1900  1  0.537468  0.339840  0.660579  1
  C  C1901  1  0.292975  0.402584  0.624158  1
  C  C1902  1  0.792975  0.902584  0.624158  1
  C  C1903  1  0.954590  0.756627  0.672333  1
  C  C1904  1  0.454590  0.256627  0.672333  1
  C  C1905  1  0.704134  0.839840  0.660579  1
  C  C1906  1  0.204134  0.339840  0.660579  1
  C  C1907  1  0.621256  0.756627  0.672333  1
  C  C1908  1  0.121256  0.256627  0.672333  1
  C  C1909  1  0.213052  0.644762  0.658455  1
  C  C1910  1  0.713052  0.144762  0.658455  1
  C  C1911  1  0.128922  0.563146  0.633104  1
  C  C1912  1  0.628922  0.063146  0.633104  1
  C  C1913  1  0.879719  0.644762  0.658455  1
  C  C1914  1  0.379719  0.144762  0.658455  1
  C  C1915  1  0.044607  0.477936  0.645672  1
  C  C1916  1  0.544607  0.977936  0.645672  1
  C  C1917  1  0.795588  0.563146  0.633104  1
  C  C1918  1  0.295588  0.063146  0.633104  1
  C  C1919  1  0.963052  0.394762  0.658455  1
  C  C1920  1  0.463052  0.894762  0.658455  1
  C  C1921  1  0.546385  0.644762  0.658455  1
  C  C1922  1  0.046385  0.144762  0.658455  1
  C  C1923  1  0.711274  0.477936  0.645672  1
  C  C1924  1  0.211274  0.977936  0.645672  1
  C  C1925  1  0.378922  0.813146  0.633104  1
  C  C1926  1  0.878922  0.313146  0.633104  1
  C  C1927  1  0.462255  0.563146  0.633104  1
  C  C1928  1  0.962255  0.063146  0.633104  1
  C  C1929  1  0.629719  0.394762  0.658455  1
  C  C1930  1  0.129719  0.894762  0.658455  1
  C  C1931  1  0.294607  0.727936  0.645672  1
  C  C1932  1  0.794607  0.227936  0.645672  1
  C  C1933  1  0.377940  0.477936  0.645672  1
  C  C1934  1  0.877940  0.977936  0.645672  1
  C  C1935  1  0.045588  0.813146  0.633104  1
  C  C1936  1  0.545588  0.313146  0.633104  1
  C  C1937  1  0.296385  0.394762  0.658455  1
  C  C1938  1  0.796385  0.894762  0.658455  1
  C  C1939  1  0.961274  0.727936  0.645672  1
  C  C1940  1  0.461274  0.227936  0.645672  1
  C  C1941  1  0.712255  0.813146  0.633104  1
  C  C1942  1  0.212255  0.313146  0.633104  1
  C  C1943  1  0.627940  0.727936  0.645672  1
  C  C1944  1  0.127940  0.227936  0.645672  1
  C  C1945  1  0.234764  0.577554  0.643757  1
  C  C1946  1  0.734764  0.077554  0.643757  1
  C  C1947  1  0.144625  0.513427  0.678612  1
  C  C1948  1  0.644625  0.013427  0.678612  1
  C  C1949  1  0.901430  0.577554  0.643757  1
  C  C1950  1  0.401430  0.077554  0.643757  1
  C  C1951  1  0.067051  0.410728  0.630528  1
  C  C1952  1  0.567051  0.910728  0.630528  1
  C  C1953  1  0.811291  0.513427  0.678612  1
  C  C1954  1  0.311291  0.013427  0.678612  1
  C  C1955  1  0.984764  0.327554  0.643757  1
  C  C1956  1  0.484764  0.827554  0.643757  1
  C  C1957  1  0.568097  0.577554  0.643757  1
  C  C1958  1  0.068097  0.077554  0.643757  1
  C  C1959  1  0.733718  0.410728  0.630528  1
  C  C1960  1  0.233718  0.910728  0.630528  1
  C  C1961  1  0.394625  0.763427  0.678612  1
  C  C1962  1  0.894625  0.263427  0.678612  1
  C  C1963  1  0.477958  0.513427  0.678612  1
  C  C1964  1  0.977958  0.013427  0.678612  1
  C  C1965  1  0.651430  0.327554  0.643757  1
  C  C1966  1  0.151430  0.827554  0.643757  1
  C  C1967  1  0.317051  0.660728  0.630528  1
  C  C1968  1  0.817051  0.160728  0.630528  1
  C  C1969  1  0.400385  0.410728  0.630528  1
  C  C1970  1  0.900385  0.910728  0.630528  1
  C  C1971  1  0.061291  0.763427  0.678612  1
  C  C1972  1  0.561291  0.263427  0.678612  1
  C  C1973  1  0.318097  0.327554  0.643757  1
  C  C1974  1  0.818097  0.827554  0.643757  1
  C  C1975  1  0.983718  0.660728  0.630528  1
  C  C1976  1  0.483718  0.160728  0.630528  1
  C  C1977  1  0.727958  0.763427  0.678612  1
  C  C1978  1  0.227958  0.263427  0.678612  1
  C  C1979  1  0.650385  0.660728  0.630528  1
  C  C1980  1  0.150385  0.160728  0.630528  1
  C  C1981  1  0.229339  0.607051  0.670000  1
  C  C1982  1  0.729339  0.107051  0.670000  1
  C  C1983  1  0.141944  0.522602  0.644838  1
  C  C1984  1  0.641944  0.022602  0.644838  1
  C  C1985  1  0.896006  0.607051  0.670000  1
  C  C1986  1  0.396006  0.107051  0.670000  1
  C  C1987  1  0.060990  0.439595  0.657112  1
  C  C1988  1  0.560990  0.939595  0.657112  1
  C  C1989  1  0.808610  0.522602  0.644838  1
  C  C1990  1  0.308610  0.022602  0.644838  1
  C  C1991  1  0.979339  0.357051  0.670000  1
  C  C1992  1  0.479339  0.857051  0.670000  1
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  C  C2273  1  0.896428  0.633434  0.727437  1
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  C  C2303  1  0.643329  0.712565  0.715680  1
  C  C2304  1  0.143329  0.212564  0.715680  1
