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data_CoH11C18(NO2)2
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_symmetry_space_group_name_H-M 'P 1'
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_cell_length_a 11.32852639
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_cell_length_b 13.16513979
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_cell_length_c 17.35513656
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_cell_angle_alpha 89.98292942
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_cell_angle_beta 90.15229176
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_cell_angle_gamma 92.72728725
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_symmetry_Int_Tables_number 1
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_chemical_formula_structural CoH11C18(NO2)2
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_chemical_formula_sum 'Co4 H44 C72 N8 O16'
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_cell_volume 2585.43246477
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_cell_formula_units_Z 4
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loop_
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_symmetry_equiv_pos_site_id
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_symmetry_equiv_pos_as_xyz
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1 'x, y, z'
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loop_
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_atom_site_type_symbol
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_atom_site_label
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_atom_site_symmetry_multiplicity
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_occupancy
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_atom_site_pbe_bader_charge
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_atom_site_pbe_bader_spin_density
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_atom_site_pbe_cm5_charge
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_atom_site_pbe_ddec_charge
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_atom_site_pbe_ddec_spin_density
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_atom_site_pbe_ddec_sum_bond_order
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_atom_site_pbe_magmom
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Co Co0 1 0.46590676 0.53813903 0.38667939 1 1.299045 2.597036 0.685047 0.878241 2.861866 2.579009 2.575
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Co Co1 1 0.53501422 0.96191020 0.88684002 1 1.308033 2.609151 0.685005 0.878872 2.874957 2.577873 2.588
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Co Co2 1 0.53409905 0.46186300 0.61331684 1 1.298958 -2.596783 0.685193 0.878403 -3.022021 2.578707 -2.575
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Co Co3 1 0.46497393 0.03809104 0.11317291 1 1.308526 2.609021 0.685066 0.879029 2.874821 2.577806 2.587
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H H4 1 0.53027563 0.73683032 0.67838441 1 0.13006 0.000524 0.110394 0.128306 0.00036 1.001661 0.0
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H H5 1 0.46917210 0.76306459 0.17823604 1 0.129156 0.00078 0.110331 0.12803 0.000404 1.001832 0.0
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H H6 1 0.46971740 0.26316332 0.32162392 1 0.130179 0.000736 0.110354 0.128164 0.000404 1.001864 0.0
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H H7 1 0.53082955 0.23690931 0.82174060 1 0.128992 -0.000482 0.110265 0.128009 -0.00038 1.001704 0.0
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H H8 1 0.51268925 0.05469720 0.63095837 1 0.100849 0.000698 0.106093 0.115772 0.000445 1.015752 0.0
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H H9 1 0.48662769 0.44526305 0.13082435 1 0.098806 0.000686 0.106029 0.115204 0.000427 1.015874 0.0
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H H10 1 0.48728332 0.94530932 0.36907414 1 0.10105 0.000726 0.10616 0.115816 0.000457 1.015822 0.0
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H H11 1 0.51341429 0.55472234 0.86915348 1 0.09893 -0.000778 0.106043 0.115155 -0.000511 1.015845 0.0
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H H12 1 0.49166355 0.83521454 0.44421341 1 0.080801 0.000181 0.107063 0.116503 2e-05 1.01598 0.0
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H H13 1 0.50869341 0.66492395 0.94422893 1 0.08127 0.000194 0.107179 0.116629 5.8e-05 1.014802 0.0
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H H14 1 0.50836051 0.16481491 0.55580185 1 0.080306 -0.000237 0.106997 0.116365 -9.1e-05 1.015968 0.0
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H H15 1 0.49131430 0.33508113 0.05575463 1 0.081034 0.000259 0.107152 0.116634 5.3e-05 1.015092 0.0
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H H16 1 0.26337839 0.38711601 0.35520977 1 0.12833 0.001514 0.123962 0.101766 0.000449 0.98421 0.001
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H H17 1 0.73701555 0.11297569 0.85505244 1 0.130742 0.001592 0.124095 0.101695 0.000505 0.984137 0.001
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H H18 1 0.73661179 0.61290804 0.64478126 1 0.127956 -0.001516 0.124058 0.101874 -0.000495 0.984186 -0.001
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H H19 1 0.26295319 0.88697532 0.14495645 1 0.13035 0.001586 0.124174 0.101784 0.000492 0.984317 0.001
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H H20 1 0.04475017 0.37842176 0.35655460 1 0.052923 0.001006 0.106983 0.110151 0.00047 1.010141 0.0
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H H21 1 0.95567177 0.12162786 0.85641404 1 0.051529 0.001004 0.107355 0.11048 0.000477 1.01006 0.0
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H H22 1 0.95523814 0.62159924 0.64346236 1 0.052761 -0.00101 0.106918 0.110047 -0.000495 1.010104 0.0
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H H23 1 0.04429318 0.87831782 0.14360406 1 0.05085 0.001 0.107232 0.110518 0.000475 1.009812 0.0
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H H24 1 0.86784400 0.37614842 0.36396370 1 0.068563 0.000923 0.108139 0.111405 0.000446 1.007557 0.0
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H H25 1 0.13264519 0.12392921 0.86404494 1 0.071392 0.000935 0.108372 0.111605 0.000455 1.007545 0.0
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H H26 1 0.13218155 0.62387647 0.63603542 1 0.068298 -0.000929 0.108112 0.111315 -0.00047 1.007529 0.0
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H H27 1 0.86734380 0.87607126 0.13596684 1 0.071178 0.000928 0.108369 0.111641 0.000451 1.007582 0.0
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H H28 1 0.65133163 0.38509197 0.36047409 1 0.120225 0.001422 0.122302 0.094072 0.000361 0.996978 0.001
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H H29 1 0.34913464 0.11483361 0.86058502 1 0.115656 0.001438 0.12213 0.093619 0.000363 0.997481 0.001
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H H30 1 0.34869621 0.61492684 0.63950776 1 0.119825 -0.001433 0.122288 0.094043 -0.000421 0.997115 -0.001
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H H31 1 0.65084947 0.88519271 0.13940024 1 0.11558 0.001424 0.122137 0.093639 0.000339 0.997816 0.001
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H H32 1 0.66868353 0.69172870 0.41256326 1 0.089467 0.001504 0.122521 0.094806 0.000455 0.990668 0.001
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H H33 1 0.33200702 0.80808734 0.91228030 1 0.129967 0.001454 0.122698 0.095161 0.000402 0.990547 0.001
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H H34 1 0.33129672 0.30829230 0.58739837 1 0.088779 -0.001521 0.122473 0.094656 -0.000502 0.990876 -0.001
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H H35 1 0.66803512 0.19192011 0.08764279 1 0.085788 0.001442 0.122741 0.095342 0.000411 0.990209 0.001
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H H36 1 0.88636199 0.69827832 0.41655748 1 0.097714 0.00094 0.107884 0.110865 0.000453 1.008347 0.0
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H H37 1 0.11435575 0.80166304 0.91628834 1 0.09527 0.000963 0.107779 0.110621 0.000467 1.009139 0.0
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H H38 1 0.11361900 0.30175484 0.58345140 1 0.097818 -0.000943 0.107914 0.110888 -0.000475 1.008445 0.0
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H H39 1 0.88567745 0.19830789 0.08365433 1 0.094594 0.000963 0.107767 0.110503 0.000467 1.009307 0.0
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H H40 1 0.06271504 0.69575766 0.42427308 1 0.076595 0.000932 0.106607 0.109682 0.000443 1.009421 0.0
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H H41 1 0.93823700 0.80428807 0.92392806 1 0.077475 0.000939 0.106573 0.109527 0.000454 1.010264 0.0
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H H42 1 0.93730348 0.30426568 0.57578366 1 0.076073 -0.000934 0.106561 0.109684 -0.000466 1.00977 0.0
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H H43 1 0.06175968 0.19567364 0.07608892 1 0.077969 0.000938 0.106586 0.109478 0.000453 1.010236 0.0
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H H44 1 0.28045687 0.68952785 0.41811271 1 0.122358 0.001321 0.123096 0.102171 0.000284 0.99073 0.001
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H H45 1 0.72043898 0.81040822 0.91782054 1 0.124372 0.001442 0.123264 0.102511 0.000377 0.99007 0.001
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H H46 1 0.71956379 0.31048791 0.58188872 1 0.122636 -0.001334 0.123124 0.102268 -0.000321 0.990817 -0.001
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H H47 1 0.27956197 0.18955047 0.08220047 1 0.124899 0.001457 0.123382 0.102613 0.000386 0.989954 0.001
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C C48 1 0.50878380 0.66941246 0.52951230 1 1.531236 0.000383 0.214932 0.570387 -0.000226 4.215589 -0.001
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C C49 1 0.49131183 0.83073294 0.02956251 1 1.528519 -0.000993 0.215522 0.570462 0.00143 4.214296 0.002
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C C50 1 0.49121990 0.33059945 0.47049258 1 1.531413 -0.000323 0.214927 0.570223 -0.000233 4.215597 0.001
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C C51 1 0.50867728 0.16926982 0.97044869 1 1.529575 -0.001073 0.215633 0.570594 0.0014 4.214005 0.002
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C C52 1 0.51143428 0.77674793 0.55779390 1 -0.04413 0.001508 -0.027052 -0.047197 0.000714 4.034416 0.001
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C C53 1 0.48839607 0.72327764 0.05773896 1 -0.0449 0.010148 -0.027064 -0.046872 0.005295 4.03364 0.008
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C C54 1 0.48856912 0.22325790 0.44221962 1 -0.044392 -0.000165 -0.026995 -0.047144 -0.000218 4.034332 0.0
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C C55 1 0.51160340 0.27672134 0.94225497 1 -0.045108 0.008559 -0.027009 -0.046864 0.004584 4.033478 0.007
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C C56 1 0.52227193 0.79790387 0.63654199 1 0.010325 5.3e-05 -0.079855 -0.115703 0.00012 3.922399 0.0
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|
C C57 1 0.47723520 0.70202926 0.13642885 1 0.014048 -0.000266 -0.079723 -0.115112 -3.9e-05 3.922513 0.0
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|
C C58 1 0.47771690 0.20209357 0.36346921 1 0.010423 -0.000953 -0.079812 -0.115553 -0.00044 3.922954 -0.001
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|
C C59 1 0.52277000 0.29794464 0.86355644 1 0.013809 0.001085 -0.079515 -0.115094 0.000447 3.921295 0.001
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|
C C60 1 0.52086269 0.89884161 0.66150302 1 -0.079455 0.00393 -0.020149 -0.01983 0.002117 4.002277 0.003
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|
C C61 1 0.47847310 0.60106392 0.16137052 1 -0.072826 0.004303 -0.019866 -0.019729 0.002298 4.002666 0.003
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|
C C62 1 0.47912470 0.10116190 0.33850991 1 -0.079205 0.003121 -0.020161 -0.019794 0.001677 4.002556 0.002
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|
C C63 1 0.52154509 0.39892218 0.83861304 1 -0.073153 -0.002854 -0.019837 -0.019427 -0.001642 4.001791 -0.002
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C C64 1 0.52716240 0.92288167 0.74554613 1 1.507551 -0.005608 0.1874 0.539518 -0.002503 4.225099 -0.007
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C C65 1 0.47218465 0.57694077 0.24537869 1 1.507818 -0.005766 0.187085 0.539345 -0.002642 4.224019 -0.007
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|
C C66 1 0.47282683 0.07708915 0.25447660 1 1.505343 -0.005843 0.187143 0.539234 -0.002641 4.225342 -0.007
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|
C C67 1 0.52779645 0.42307871 0.75460484 1 1.506775 0.006018 0.187144 0.539616 0.002344 4.223465 0.007
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|
C C68 1 0.51259015 0.97765805 0.60797997 1 -0.007448 -0.000527 -0.078259 -0.1324 -0.000211 3.903624 0.0
|
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|
C C69 1 0.48679828 0.52231964 0.10786699 1 -0.0139 -0.001564 -0.078207 -0.131773 -0.000778 3.904186 -0.001
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|
C C70 1 0.48738865 0.02235001 0.39203756 1 -0.00731 -0.000302 -0.078323 -0.132615 -8.9e-05 3.904207 0.0
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C C71 1 0.51323238 0.47766877 0.89211371 1 -0.012994 -0.000166 -0.078321 -0.131965 -0.000203 3.904124 0.0
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C C72 1 0.50377606 0.95807295 0.52845963 1 -0.020969 0.000455 -0.011239 0.061157 0.00018 4.012279 0.0
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C C73 1 0.49608139 0.54195890 0.02840123 1 -0.062186 0.00142 -0.011388 0.06065 0.000664 4.011698 0.001
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C C74 1 0.49621774 0.04193514 0.47155157 1 -0.062903 0.00098 -0.011349 0.061274 0.000456 4.012433 0.001
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|
C C75 1 0.50396155 0.45804474 0.97157948 1 -0.02095 -0.00024 -0.01136 0.060879 -0.0001 4.01153 0.0
|
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|
C C76 1 0.50139578 0.85599234 0.50472965 1 -0.01421 -0.002171 -0.083481 -0.141084 -0.001253 3.924048 -0.001
|
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|
C C77 1 0.49862756 0.64410331 0.00470155 1 -0.014303 -0.002595 -0.083406 -0.141034 -0.001425 3.92273 -0.002
|
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|
C C78 1 0.49861596 0.14402111 0.49528618 1 -0.01401 -0.002411 -0.083379 -0.14092 -0.001321 3.923584 -0.001
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|
C C79 1 0.50138834 0.35590635 0.99528605 1 -0.01328 0.002422 -0.083463 -0.141232 0.001267 3.923035 0.001
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|
C C80 1 0.21430887 0.45359652 0.37001220 1 0.467133 -0.009617 0.049879 0.10085 -0.004826 3.94584 -0.006
|
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|
C C81 1 0.78618377 0.04644550 0.86977222 1 0.475228 -0.009308 0.050232 0.101207 -0.004661 3.945687 -0.005
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|
C C82 1 0.78567955 0.54642752 0.62998113 1 0.466707 0.009624 0.049797 0.10083 0.004475 3.945459 0.006
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|
C C83 1 0.21380120 0.95351163 0.13024762 1 0.47498 -0.009309 0.049895 0.100732 -0.004661 3.945896 -0.005
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|
C C84 1 0.09160043 0.44990057 0.37139686 1 0.022477 0.00089 -0.08658 -0.180907 0.000428 3.963941 0.002
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|
C C85 1 0.90887861 0.05016087 0.87118787 1 0.007906 0.0005 -0.087187 -0.181189 0.00022 3.964076 0.002
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|
C C86 1 0.90838525 0.55012043 0.62862643 1 0.022531 -0.000891 -0.086542 -0.180718 -0.00054 3.964015 -0.002
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|
C C87 1 0.09110245 0.94978865 0.12883658 1 0.007042 0.000501 -0.087083 -0.181287 0.00022 3.963608 0.002
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|
C C88 1 0.03066018 0.53691303 0.39081582 1 0.034376 -0.015863 0.004405 0.093927 -0.008768 3.995817 -0.009
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|
C C89 1 0.96996822 0.96311106 0.89056212 1 0.052456 -0.015691 0.004804 0.093683 -0.0087 3.997086 -0.009
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|
C C90 1 0.96934426 0.46311181 0.60922132 1 0.034953 0.015881 0.004311 0.093629 0.008301 3.996494 0.009
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|
C C91 1 0.03003338 0.03684383 0.10944564 1 0.052102 -0.015694 0.004687 0.093875 -0.0087 3.996417 -0.009
|
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|
C C92 1 0.90024612 0.53691675 0.39101776 1 -0.053285 -0.017818 0.005257 0.094306 -0.009652 3.991535 -0.01
|
|
|
C C93 1 0.10037565 0.96306241 0.89086550 1 -0.052659 -0.018233 0.005667 0.095101 -0.009854 3.991373 -0.011
|
|
|
C C94 1 0.09976078 0.46310506 0.60900498 1 -0.050675 0.017813 0.005323 0.094343 0.009126 3.99094 0.01
|
|
|
C C95 1 0.89962440 0.03691453 0.10911345 1 -0.052097 -0.018241 0.005827 0.095148 -0.009857 3.990968 -0.011
|
|
|
C C96 1 0.82925699 0.44870844 0.37551503 1 -0.018422 0.001231 -0.08406 -0.174534 0.000605 3.955276 0.002
|
|
|
C C97 1 0.17122221 0.05131548 0.87552889 1 -0.024216 0.001047 -0.084662 -0.175659 0.000516 3.956678 0.002
|
|
|
C C98 1 0.17075873 0.55131414 0.62448179 1 -0.018613 -0.001225 -0.083902 -0.174315 -0.000719 3.955001 -0.002
|
|
|
C C99 1 0.82876283 0.94867738 0.12447079 1 -0.024324 0.001043 -0.08471 -0.175783 0.000513 3.956684 0.002
|
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|
C C100 1 0.70709142 0.45249133 0.37404944 1 0.447726 -0.010831 0.050846 0.105358 -0.005579 3.941413 -0.006
|
|
|
C C101 1 0.29336521 0.04748347 0.87409618 1 0.445272 -0.011016 0.05063 0.106379 -0.005735 3.941116 -0.006
|
|
|
C C102 1 0.29292427 0.54753126 0.62593758 1 0.44788 0.01082 0.050814 0.105316 0.005193 3.941707 0.006
|
|
|
C C103 1 0.70661835 0.95253220 0.12589024 1 0.445614 -0.011029 0.050797 0.106522 -0.00574 3.941561 -0.006
|
|
|
C C104 1 0.71695019 0.62329401 0.40271394 1 0.556006 -0.010404 0.049612 0.104163 -0.005265 3.945957 -0.006
|
|
|
C C105 1 0.28373272 0.87659658 0.90248296 1 0.501611 -0.010762 0.049965 0.104663 -0.005486 3.945229 -0.006
|
|
|
C C106 1 0.28304973 0.37673082 0.59726731 1 0.557232 0.010397 0.049763 0.104239 0.004886 3.945733 0.006
|
|
|
C C107 1 0.71628182 0.12340548 0.09746027 1 0.545144 -0.010725 0.049883 0.104293 -0.005485 3.94458 -0.006
|
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|
C C108 1 0.83949008 0.62584791 0.40472249 1 -0.092042 0.001147 -0.084355 -0.175572 0.000584 3.957373 0.002
|
|
|
C C109 1 0.16118787 0.87407945 0.90448820 1 -0.071123 0.001157 -0.084746 -0.175925 0.000586 3.956646 0.002
|
|
|
C C110 1 0.16050025 0.37417842 0.59528410 1 -0.094357 -0.001137 -0.084533 -0.175716 -0.000695 3.956999 -0.002
|
|
|
C C111 1 0.83882682 0.12590816 0.09547059 1 -0.070699 0.001163 -0.084817 -0.175844 0.000589 3.95619 0.002
|
|
|
C C112 1 0.10144940 0.62464925 0.40829190 1 -0.11825 0.000434 -0.086786 -0.181483 0.00024 3.963905 0.002
|
|
|
C C113 1 0.89936306 0.87538174 0.90799058 1 -0.135504 0.000151 -0.086644 -0.18047 9e-05 3.964802 0.001
|
|
|
C C114 1 0.89856288 0.37537333 0.59175100 1 -0.117797 -0.000429 -0.086808 -0.181362 -0.000346 3.965014 -0.002
|
|
|
C C115 1 0.10062931 0.12458149 0.09203676 1 -0.135035 0.000151 -0.086658 -0.180442 9e-05 3.964266 0.001
|
|
|
C C116 1 0.22374037 0.62251259 0.40515128 1 0.532002 -0.009412 0.049854 0.10137 -0.004865 3.944198 -0.006
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|
|
C C117 1 0.77705367 0.87745903 0.90487771 1 0.539364 -0.009113 0.049745 0.100282 -0.004716 3.943122 -0.005
|
|
|
C C118 1 0.77627488 0.37750011 0.59487031 1 0.532229 0.009422 0.049876 0.10125 0.004524 3.944763 0.006
|
|
|
C C119 1 0.22293941 0.12250116 0.09514445 1 0.538738 -0.009112 0.049909 0.100411 -0.004719 3.942788 -0.005
|
|
|
N N120 1 0.28058762 0.53838497 0.38667571 1 -1.234887 0.045374 -0.321232 -0.231681 0.026131 3.559448 0.044
|
|
|
N N121 1 0.72008024 0.96161738 0.88641940 1 -1.232039 0.045758 -0.321102 -0.230583 0.026324 3.558516 0.044
|
|
|
N N122 1 0.71941069 0.46162541 0.61331994 1 -1.23482 -0.045359 -0.32123 -0.23179 -0.02781 3.559326 -0.044
|
|
|
N N123 1 0.27991068 0.03833596 0.11358431 1 -1.230803 0.045735 -0.321138 -0.230597 0.026313 3.55849 0.044
|
|
|
N N124 1 0.65011264 0.53798096 0.38825915 1 -1.188161 0.040148 -0.321822 -0.240502 0.023574 3.582322 0.04
|
|
|
N N125 1 0.35040900 0.96194844 0.88818529 1 -1.199353 0.041874 -0.321776 -0.241771 0.024515 3.580602 0.042
|
|
|
N N126 1 0.34989498 0.46203933 0.61172153 1 -1.18857 -0.040143 -0.321882 -0.240338 -0.025138 3.582148 -0.04
|
|
|
N N127 1 0.64957794 0.03806573 0.11176887 1 -1.199133 0.041872 -0.321865 -0.241727 0.024509 3.580335 0.042
|
|
|
O O128 1 0.55004759 0.60249806 0.57354050 1 -1.172725 -0.082973 -0.310061 -0.566183 -0.048774 2.508392 -0.068
|
|
|
O O129 1 0.44931592 0.89751897 0.07321213 1 -1.17204 0.089027 -0.310055 -0.56623 0.04877 2.507606 0.074
|
|
|
O O130 1 0.44994894 0.39751156 0.42646898 1 -1.172795 0.082999 -0.310133 -0.56622 0.045998 2.508383 0.068
|
|
|
O O131 1 0.55067047 0.10248226 0.92680368 1 -1.172866 0.088988 -0.31029 -0.566461 0.048789 2.507571 0.074
|
|
|
O O132 1 0.46542053 0.65264351 0.46263560 1 -1.158113 0.075628 -0.306568 -0.553975 0.041683 2.463823 0.062
|
|
|
O O133 1 0.53564024 0.84779241 0.96313405 1 -1.158425 0.084458 -0.307098 -0.55453 0.045832 2.462835 0.07
|
|
|
O O134 1 0.53459098 0.34738287 0.53736525 1 -1.158253 -0.075499 -0.306502 -0.553689 -0.04404 2.463959 -0.062
|
|
|
O O135 1 0.46435061 0.15220959 0.03688464 1 -1.158624 0.084296 -0.30713 -0.554459 0.045744 2.462476 0.07
|
|
|
O O136 1 0.52840060 0.01536612 0.76827774 1 -1.127462 0.091816 -0.320679 -0.545511 0.048357 2.174349 0.08
|
|
|
O O137 1 0.47073469 0.48445687 0.26816324 1 -1.127143 0.091859 -0.320374 -0.545001 0.048363 2.172853 0.08
|
|
|
O O138 1 0.47164657 0.98461623 0.23172948 1 -1.12612 0.091598 -0.320502 -0.545434 0.048239 2.174579 0.079
|
|
|
O O139 1 0.52921176 0.51555873 0.73180932 1 -1.126558 -0.091438 -0.32032 -0.545042 -0.050976 2.172614 -0.079
|
|
|
O O140 1 0.53027542 0.85079273 0.79474704 1 -1.126483 0.092327 -0.320895 -0.539445 0.048907 2.169765 0.08
|
|
|
O O141 1 0.46952495 0.64904256 0.29455605 1 -1.124881 0.092344 -0.320331 -0.538753 0.048865 2.169033 0.08
|
|
|
O O142 1 0.46969152 0.14917425 0.20526933 1 -1.125949 0.092406 -0.320866 -0.539305 0.04895 2.169555 0.08
|
|
|
O O143 1 0.53048436 0.35097621 0.70542866 1 -1.124541 -0.092328 -0.320386 -0.539002 -0.05173 2.169121 -0.08
|
|
|
|
