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data_HgH16C18N2(ClO3)2
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_symmetry_space_group_name_H-M 'P 1'
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_cell_length_a 7.50177529
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_cell_length_b 8.84887891
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_cell_length_c 15.52718367
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_cell_angle_alpha 92.19751877
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_cell_angle_beta 104.00489401
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_cell_angle_gamma 89.99724667
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_symmetry_Int_Tables_number 1
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_chemical_formula_structural HgH16C18N2(ClO3)2
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_chemical_formula_sum 'Hg2 H32 C36 N4 Cl4 O12'
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_cell_volume 999.31099989
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_cell_formula_units_Z 2
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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_hle17_bader_spin_density
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_atom_site_hle17_ddec_charge
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_atom_site_hle17_ddec_spin_density
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_atom_site_hle17_ddec_sum_bond_order
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_atom_site_hle17_magmom
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_atom_site_hse06_10hf_bader_spin_density
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_atom_site_hse06_10hf_ddec_charge
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_atom_site_hse06_10hf_ddec_spin_density
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_atom_site_hse06_10hf_ddec_sum_bond_order
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_atom_site_hse06_10hf_magmom
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_atom_site_hse06_bader_spin_density
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_atom_site_hse06_ddec_charge
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_atom_site_hse06_ddec_spin_density
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_atom_site_hse06_ddec_sum_bond_order
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_atom_site_hse06_magmom
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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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Hg Hg0 1 0.23293179 0.99992564 0.99990637 1 0 0.741601 0 2.116768 0 0 0.581063 0 2.620659 0 0 0.628957 0 2.587306 0 0 0.525536 0.548499 0 2.642962 0
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Hg Hg1 1 0.73988318 0.50007347 0.99997343 1 0 0.741535 0 2.094603 0 0 0.58289 0 2.593068 0 0 0.631204 0 2.560309 0 0 0.519086 0.549956 0 2.61501 0
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H H2 1 0.55583071 0.96328230 0.17609596 1 0 0.097042 0 0.952144 0 0 0.097834 0 1.028668 0 0 0.101492 0 1.024344 0 0 0.109396 0.095076 0 1.031933 0
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H H3 1 0.38006423 0.03669872 0.82386520 1 0 0.097009 0 0.953449 0 0 0.098118 0 1.029611 0 0 0.101788 0 1.025274 0 0 0.109255 0.095365 0 1.032869 0
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H H4 1 0.71544378 0.39594778 0.31121903 1 0 0.111698 0 0.958915 0 0 0.117894 0 1.023304 0 0 0.122116 0 1.019199 0 0 0.112612 0.114767 0 1.026274 0
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H H5 1 0.40458137 0.60401502 0.68875673 1 0 0.111117 0 0.959067 0 0 0.116905 0 1.024063 0 0 0.121322 0 1.019758 0 0 0.111952 0.113641 0 1.027171 0
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H H6 1 0.24388629 0.17047795 0.32316431 1 0 0.102723 0 0.945981 0 0 0.111368 0 1.011144 0 0 0.114746 0 1.00805 0 0 0.112246 0.108789 0 1.013514 0
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H H7 1 0.92100539 0.82949997 0.67694696 1 0 0.102955 0 0.946502 0 0 0.11139 0 1.011932 0 0 0.114698 0 1.008901 0 0 0.112325 0.108955 0 1.014122 0
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H H8 1 0.05622244 0.01905052 0.18880140 1 0 0.115934 0 0.956803 0 0 0.122539 0 1.019303 0 0 0.126225 0 1.018131 0 0 0.101616 0.119893 0 1.020338 0
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H H9 1 0.86772052 0.98092715 0.81125891 1 0 0.11488 0 0.958645 0 0 0.121782 0 1.020675 0 0 0.125433 0 1.019514 0 0 0.10165 0.119135 0 1.021719 0
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H H10 1 0.05814685 0.57582962 0.18428440 1 0 0.094644 0 0.956144 0 0 0.095881 0 1.032745 0 0 0.099485 0 1.028482 0 0 0.108122 0.093221 0 1.035905 0
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H H11 1 0.87397155 0.42414685 0.81574458 1 0 0.094013 0 0.956291 0 0 0.095389 0 1.032941 0 0 0.098987 0 1.028647 0 0 0.10812 0.092732 0 1.036102 0
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H H12 1 0.35419494 0.35112188 0.04792521 1 0 0.081533 0 0.945384 0 0 0.08773 0 1.013157 0 0 0.090283 0 1.010677 0 0 0.105528 0.085806 0 1.015023 0
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H H13 1 0.30626020 0.64881873 0.95188010 1 0 0.08064 0 0.945805 0 0 0.086732 0 1.013689 0 0 0.089282 0 1.011204 0 0 0.105375 0.084824 0 1.015557 0
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H H14 1 0.52507341 0.51996130 0.17687186 1 0 0.12233 0 0.950303 0 0 0.127098 0 1.014892 0 0 0.131181 0 1.013068 0 0 0.10349 0.124134 0 1.016462 0
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H H15 1 0.34828706 0.48001271 0.82298522 1 0 0.122328 0 0.951052 0 0 0.126852 0 1.015778 0 0 0.130919 0 1.013949 0 0 0.103453 0.123909 0 1.017317 0
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H H16 1 0.37943901 0.87376210 0.29549704 1 0 0.075126 0 0.924159 0 0 0.080488 0 0.999634 0 0 0.082248 0 0.997319 0 0 0.098311 0.079145 0 1.001388 0
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H H17 1 0.08463310 0.12613778 0.70457301 1 0 0.074989 0 0.924791 0 0 0.080236 0 1.000571 0 0 0.081975 0 0.998232 0 0 0.0982 0.078899 0 1.002352 0
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H H18 1 0.24398994 0.93453366 0.37132745 1 0 0.067242 0 0.923721 0 0 0.083548 0 0.982353 0 0 0.083312 0 0.98244 0 0 0.105318 0.08361 0 0.982459 0
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H H19 1 0.87314549 0.06550485 0.62874176 1 0 0.066409 0 0.924276 0 0 0.083142 0 0.982726 0 0 0.082878 0 0.982851 0 0 0.10523 0.083199 0 0.982848 0
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H H20 1 0.32100388 0.70591724 0.45596803 1 0 0.072024 0 0.912578 0 0 0.081495 0 0.971555 0 0 0.082208 0 0.970415 0 0 0.118952 0.080876 0 0.972602 0
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H H21 1 0.86527110 0.29418135 0.54420901 1 0 0.072431 0 0.912418 0 0 0.081089 0 0.971758 0 0 0.081896 0 0.970582 0 0 0.118806 0.080384 0 0.972859 0
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H H22 1 0.72545178 0.87482541 0.52342554 1 0 0.063865 0 0.926154 0 0 0.067955 0 0.994712 0 0 0.06899 0 0.993358 0 0 0.109461 0.067144 0 0.99584 0
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H H23 1 0.20209362 0.12517488 0.47659671 1 0 0.063065 0 0.926541 0 0 0.067138 0 0.995254 0 0 0.068151 0 0.993954 0 0 0.109341 0.066333 0 0.996362 0
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H H24 1 0.62711717 0.61737934 0.48650727 1 0 0.066116 0 0.930419 0 0 0.068607 0 0.998184 0 0 0.070688 0 0.995975 0 0 0.106075 0.067113 0 0.999812 0
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H H25 1 0.14055901 0.38259477 0.51347382 1 0 0.066687 0 0.930156 0 0 0.068506 0 0.99766 0 0 0.070594 0 0.995493 0 0 0.106065 0.067003 0 0.999308 0
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H H26 1 0.94943697 0.91324115 0.44229879 1 0 0.067542 0 0.951325 0 0 0.069154 0 1.022563 0 0 0.071334 0 1.020095 0 0 0.112082 0.067467 0 1.024497 0
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H H27 1 0.50736390 0.08675238 0.55768388 1 0 0.067343 0 0.951966 0 0 0.06829 0 1.02373 0 0 0.070472 0 1.021306 0 0 0.11168 0.066609 0 1.025655 0
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H H28 1 0.87706302 0.16320746 0.06002444 1 0 0.081563 0 0.944934 0 0 0.086143 0 1.015226 0 0 0.088813 0 1.012447 0 0 0.106298 0.084143 0 1.017303 0
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H H29 1 0.81737267 0.83678977 0.93999249 1 0 0.081797 0 0.944725 0 0 0.087015 0 1.014404 0 0 0.089646 0 1.011645 0 0 0.106458 0.085049 0 1.016449 0
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H H30 1 0.88296745 0.68664637 0.30763903 1 0 0.088038 0 0.917911 0 0 0.098808 0 0.984407 0 0 0.099668 0 0.983318 0 0 0.10934 0.098088 0 0.985301 0
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H H31 1 0.57587656 0.31344105 0.69230239 1 0 0.087505 0 0.917786 0 0 0.098635 0 0.983665 0 0 0.099484 0 0.98258 0 0 0.109315 0.097942 0 0.98453 0
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H H32 1 0.94072082 0.63885737 0.42345413 1 0 0.074422 0 0.915879 0 0 0.087481 0 0.977907 0 0 0.08889 0 0.976068 0 0 0.103032 0.086324 0 0.979407 0
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H H33 1 0.51757379 0.36111132 0.57647297 1 0 0.074717 0 0.915359 0 0 0.087654 0 0.977286 0 0 0.089094 0 0.975425 0 0 0.1032 0.086494 0 0.978811 0
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C C34 1 0.76375455 0.09826601 0.33289641 1 0 0.59228 0 3.837742 0 0 0.53674 0 4.142925 0 0 0.570977 0 4.134061 0 0 0.233956 0.51338 0 4.148714 0
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C C35 1 0.43119187 0.90177498 0.66710026 1 0 0.590505 0 3.839514 0 0 0.535281 0 4.144513 0 0 0.56948 0 4.135772 0 0 0.232961 0.511925 0 4.150271 0
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C C36 1 0.27521780 0.46975635 0.34259283 1 0 0.596533 0 3.813304 0 0 0.543757 0 4.11322 0 0 0.577221 0 4.105728 0 0 0.240728 0.521 0 4.117975 0
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C C37 1 0.93301155 0.53024362 0.65752537 1 0 0.596059 0 3.816163 0 0 0.543442 0 4.116297 0 0 0.576963 0 4.108777 0 0 0.240753 0.520637 0 4.121098 0
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C C38 1 0.55478211 0.08665091 0.17890955 1 0 0.122789 0 3.66661 0 0 0.079691 0 3.91794 0 0 0.089243 0 3.935099 0 0 0.052581 0.073658 0 3.906249 0
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C C39 1 0.37613155 0.91332454 0.82102511 1 0 0.121874 0 3.66903 0 0 0.078677 0 3.920665 0 0 0.088209 0 3.937871 0 0 0.051818 0.072638 0 3.908968 0
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C C40 1 0.65429102 0.17115759 0.25295488 1 0 -0.124348 0 3.78138 0 0 -0.097759 0 4.018189 0 0 -0.111428 0 4.042381 0 0 -0.015534 -0.089078 0 4.002076 0
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C C41 1 0.40169273 0.82886033 0.74700902 1 0 -0.12369 0 3.78217 0 0 -0.098111 0 4.020153 0 0 -0.111792 0 4.044462 0 0 -0.014939 -0.089404 0 4.00397 0
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C C42 1 0.16466938 0.38283444 0.26384830 1 0 -0.120642 0 3.769869 0 0 -0.09504 0 4.006171 0 0 -0.108416 0 4.030576 0 0 -0.012105 -0.08654 0 3.989865 0
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C C43 1 0.90110330 0.61712783 0.73622551 1 0 -0.120323 0 3.769417 0 0 -0.095459 0 4.00692 0 0 -0.108759 0 4.03118 0 0 -0.011607 -0.087031 0 3.990772 0
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C C44 1 0.64393948 0.32884826 0.25291708 1 0 0.006838 0 3.664488 0 0 -0.027885 0 3.915618 0 0 -0.021511 0 3.932137 0 0 -0.058877 -0.0316 0 3.904225 0
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C C45 1 0.39128046 0.67116544 0.74701699 1 0 0.008292 0 3.664013 0 0 -0.025888 0 3.915206 0 0 -0.019615 0 3.93161 0 0 -0.058228 -0.029525 0 3.903895 0
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C C46 1 0.16269693 0.22478090 0.26493550 1 0 0.002867 0 3.679402 0 0 -0.030826 0 3.930162 0 0 -0.024983 0 3.948332 0 0 -0.057242 -0.034159 0 3.917676 0
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C C47 1 0.89802729 0.77517803 0.73514269 1 0 0.002127 0 3.680022 0 0 -0.031398 0 3.931441 0 0 -0.025507 0 3.949562 0 0 -0.057572 -0.034788 0 3.9189 0
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C C48 1 0.05976164 0.14230244 0.19168077 1 0 -0.127204 0 3.726572 0 0 -0.13674 0 3.98093 0 0 -0.146089 0 4.00347 0 0 -0.085671 -0.13083 0 3.965804 0
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C C49 1 0.86833552 0.85766276 0.80836554 1 0 -0.125115 0 3.727037 0 0 -0.134665 0 3.981512 0 0 -0.143949 0 4.004007 0 0 -0.085576 -0.128777 0 3.966432 0
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C C50 1 0.06188081 0.45304940 0.18874688 1 0 0.125899 0 3.663862 0 0 0.081554 0 3.91769 0 0 0.091035 0 3.934819 0 0 0.055262 0.075526 0 3.905994 0
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C C51 1 0.87332614 0.54691798 0.81128214 1 0 0.127456 0 3.661738 0 0 0.083289 0 3.916052 0 0 0.092761 0 3.933162 0 0 0.055433 0.077273 0 3.904367 0
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C C52 1 0.44247968 0.30529528 0.10759067 1 0 0.125193 0 3.705585 0 0 0.093163 0 3.958067 0 0 0.100918 0 3.977516 0 0 0.045192 0.088278 0 3.944735 0
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C C53 1 0.33496312 0.69466075 0.89225834 1 0 0.127392 0 3.70437 0 0 0.095397 0 3.956857 0 0 0.103191 0 3.97624 0 0 0.045835 0.09046 0 3.943603 0
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C C54 1 0.53658932 0.39737566 0.17905389 1 0 -0.123716 0 3.719811 0 0 -0.134256 0 3.977989 0 0 -0.143336 0 3.999658 0 0 -0.084822 -0.128561 0 3.963552 0
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C C55 1 0.35768744 0.60260938 0.82082384 1 0 -0.125031 0 3.719641 0 0 -0.135144 0 3.977764 0 0 -0.144201 0 3.999467 0 0 -0.084996 -0.129463 0 3.963314 0
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C C56 1 0.37020520 0.87673070 0.36544217 1 0 0.034785 0 3.59408 0 0 -0.027402 0 3.870977 0 0 -0.020321 0 3.873882 0 0 -0.071314 -0.032209 0 3.86897 0
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C C57 1 0.00527607 0.12326417 0.63463858 1 0 0.037756 0 3.595002 0 0 -0.025853 0 3.872444 0 0 -0.018614 0 3.875336 0 0 -0.070241 -0.030732 0 3.870406 0
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C C58 1 0.38202404 0.71626883 0.39890285 1 0 0.141769 0 3.558666 0 0 0.106187 0 3.821715 0 0 0.113357 0 3.828698 0 0 0.007573 0.101245 0 3.816981 0
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C C59 1 0.98355291 0.28375174 0.60122349 1 0 0.140466 0 3.559926 0 0 0.106288 0 3.820056 0 0 0.11331 0 3.827378 0 0 0.007284 0.101482 0 3.815081 0
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C C60 1 0.66904997 0.85243869 0.45215533 1 0 0.093378 0 3.518053 0 0 0.069302 0 3.76817 0 0 0.073764 0 3.776479 0 0 0.00536 0.066238 0 3.762451 0
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C C61 1 0.21714843 0.14759606 0.54786849 1 0 0.095404 0 3.517808 0 0 0.070209 0 3.767307 0 0 0.074736 0 3.775648 0 0 0.004896 0.067146 0 3.761564 0
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C C62 1 0.58980998 0.69086531 0.42973242 1 0 0.083674 0 3.572865 0 0 0.0554 0 3.826884 0 0 0.059457 0 3.834878 0 0 -0.004041 0.052652 0 3.821384 0
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C C63 1 0.16031686 0.30915989 0.57027746 1 0 0.08147 0 3.575969 0 0 0.056045 0 3.825616 0 0 0.059978 0 3.833942 0 0 -0.00406 0.053269 0 3.820041 0
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C C64 1 0.82394377 0.86106194 0.40052929 1 0 0.129215 0 3.535764 0 0 0.096989 0 3.795425 0 0 0.103426 0 3.802258 0 0 0.001672 0.0926 0 3.790837 0
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C C65 1 0.42378011 0.13894555 0.59948309 1 0 0.129734 0 3.536772 0 0 0.09798 0 3.795691 0 0 0.10445 0 3.802418 0 0 0.002304 0.093592 0 3.791109 0
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C C66 1 0.96135569 0.22106996 0.11939962 1 0 0.134689 0 3.695465 0 0 0.101853 0 3.95045 0 0 0.109779 0 3.969536 0 0 0.050403 0.096873 0 3.937319 0
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C C67 1 0.84223768 0.77890663 0.88062863 1 0 0.132487 0 3.695807 0 0 0.099284 0 3.950974 0 0 0.107236 0 3.970106 0 0 0.049617 0.09428 0 3.937832 0
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C C68 1 0.84252080 0.69757672 0.37092719 1 0 0.024498 0 3.606358 0 0 -0.039282 0 3.881699 0 0 -0.032784 0 3.88507 0 0 -0.072374 -0.043596 0 3.879349 0
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C C69 1 0.47202179 0.30243112 0.62901920 1 0 0.02362 0 3.606208 0 0 -0.039483 0 3.880637 0 0 -0.033017 0 3.88394 0 0 -0.072824 -0.043827 0 3.878329 0
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N N70 1 0.45180421 0.15355524 0.10828783 1 0 -0.298058 0 3.287812 0 0 -0.217322 0 3.551767 0 0 -0.239289 0 3.573856 0 0 -0.312415 -0.202513 0 3.536345 0
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N N71 1 0.34365708 0.84640505 0.89159137 1 0 -0.298979 0 3.286742 0 0 -0.217917 0 3.550468 0 0 -0.239904 0 3.5726 0 0 -0.312676 -0.203096 0 3.535034 0
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N N72 1 0.96301139 0.37278410 0.11845880 1 0 -0.298747 0 3.254454 0 0 -0.22019 0 3.518799 0 0 -0.241668 0 3.540205 0 0 -0.309079 -0.205654 0 3.503797 0
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N N73 1 0.84475273 0.62719020 0.88154343 1 0 -0.298051 0 3.254338 0 0 -0.220232 0 3.51979 0 0 -0.241702 0 3.541191 0 0 -0.309055 -0.205706 0 3.504817 0
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Cl Cl74 1 0.62345675 0.27602441 0.91103176 1 0 -0.476922 0 0.940293 0 0 -0.420908 0 1.208794 0 0 -0.438806 0 1.190608 0 0 -0.284915 -0.408544 0 1.221261 0
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Cl Cl75 1 0.71246202 0.72410304 0.08890935 1 0 -0.477093 0 0.940086 0 0 -0.420837 0 1.208297 0 0 -0.438748 0 1.190124 0 0 -0.284981 -0.408474 0 1.220782 0
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Cl Cl76 1 0.11018858 0.20280617 0.90307807 1 0 -0.48933 0 0.942476 0 0 -0.433761 0 1.21546 0 0 -0.451118 0 1.19628 0 0 -0.285613 -0.42174 0 1.228633 0
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|
Cl Cl77 1 0.20714142 0.79716251 0.09680673 1 0 -0.489278 0 0.941918 0 0 -0.433649 0 1.214966 0 0 -0.451044 0 1.195843 0 0 -0.285503 -0.421625 0 1.228137 0
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O O78 1 0.75878621 0.94557629 0.32159080 1 0 -0.333446 0 2.305682 0 0 -0.265556 0 2.544063 0 0 -0.287084 0 2.542286 0 0 -0.156394 -0.250551 0 2.544778 0
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O O79 1 0.43774373 0.05446012 0.67843782 1 0 -0.333055 0 2.307422 0 0 -0.264989 0 2.545203 0 0 -0.286553 0 2.543487 0 0 -0.156346 -0.250016 0 2.54595 0
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O O80 1 0.84934889 0.16740543 0.39999204 1 0 -0.512306 0 1.948763 0 0 -0.472919 0 2.170609 0 0 -0.492405 0 2.162472 0 0 -0.27137 -0.459687 0 2.176057 0
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O O81 1 0.44951310 0.83261840 0.59999217 1 0 -0.511029 0 1.949225 0 0 -0.471591 0 2.170597 0 0 -0.491083 0 2.16258 0 0 -0.270304 -0.458352 0 2.175982 0
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|
O O82 1 0.34732829 0.41404559 0.41350847 1 0 -0.509179 0 1.925182 0 0 -0.470545 0 2.140819 0 0 -0.490176 0 2.133152 0 0 -0.267229 -0.45712 0 2.14587 0
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|
O O83 1 0.93410571 0.58591949 0.58663084 1 0 -0.50912 0 1.927521 0 0 -0.470193 0 2.142708 0 0 -0.48981 0 2.134992 0 0 -0.266836 -0.456793 0 2.147805 0
|
|
|
O O84 1 0.52234969 0.95675180 0.42283559 1 0 -0.301587 0 2.189155 0 0 -0.246716 0 2.436444 0 0 -0.261575 0 2.43657 0 0 -0.220055 -0.235955 0 2.435866 0
|
|
|
O O85 1 0.09984009 0.04326824 0.57719263 1 0 -0.303318 0 2.189528 0 0 -0.247498 0 2.436843 0 0 -0.262435 0 2.436935 0 0 -0.219897 -0.23673 0 2.436279 0
|
|
|
O O86 1 0.28569003 0.61796469 0.32627845 1 0 -0.325793 0 2.296632 0 0 -0.257587 0 2.534933 0 0 -0.279635 0 2.534212 0 0 -0.149177 -0.242228 0 2.534902 0
|
|
|
O O87 1 0.96016012 0.38207319 0.67390325 1 0 -0.325045 0 2.295807 0 0 -0.257157 0 2.533543 0 0 -0.279346 0 2.533027 0 0 -0.149551 -0.241692 0 2.53336 0
|
|
|
O O88 1 0.66162229 0.63297922 0.35759630 1 0 -0.296334 0 2.173178 0 0 -0.236023 0 2.416433 0 0 -0.250357 0 2.416278 0 0 -0.218554 -0.225761 0 2.416058 0
|
|
|
O O89 1 0.30448105 0.36714621 0.64233367 1 0 -0.295177 0 2.175342 0 0 -0.236602 0 2.418355 0 0 -0.250889 0 2.418271 0 0 -0.218577 -0.226321 0 2.417968 0
|
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