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data_ERIRIG_tobacco
_audit_creation_date 2015-12-08
_audit_creation_method 'Materials Studio'
_symmetry_space_group_name_H-M 'P1'
_symmetry_Int_Tables_number 1
_symmetry_cell_setting triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a 37.0720
_cell_length_b 37.0720
_cell_length_c 30.0333
_cell_angle_alpha 90.0000
_cell_angle_beta 90.0000
_cell_angle_gamma 120.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
X1 C 1.02226 0.97844 0.24989 0.00000 Uiso 1.00
C2 C 0.97843 0.95713 0.25052 0.00000 Uiso 1.00
X3 C 0.95647 0.97901 0.25116 0.00000 Uiso 1.00
C4 C 0.97900 1.02292 0.25149 0.00000 Uiso 1.00
X5 C 1.02318 1.04551 0.25053 0.00000 Uiso 1.00
C6 C 1.04422 1.02237 0.24957 0.00000 Uiso 1.00
H7 H 0.96134 0.92337 0.25052 0.00000 Uiso 1.00
H8 H 0.96160 1.03923 0.25105 0.00000 Uiso 1.00
H9 H 1.07791 1.03826 0.25000 0.00000 Uiso 1.00
X10 C 1.04399 1.02356 0.75063 0.00000 Uiso 1.00
C11 C 1.02095 1.04470 0.74880 0.00000 Uiso 1.00
X12 C 0.97667 1.02330 0.75111 0.00000 Uiso 1.00
C13 C 0.95575 0.97916 0.75394 0.00000 Uiso 1.00
X14 C 0.97763 0.95717 0.75395 0.00000 Uiso 1.00
C15 C 1.02141 0.97955 0.75295 0.00000 Uiso 1.00
H16 H 1.03796 1.07833 0.74961 0.00000 Uiso 1.00
H17 H 0.92211 0.96109 0.75346 0.00000 Uiso 1.00
H18 H 1.03767 0.96210 0.75250 0.00000 Uiso 1.00
X19 C 0.31136 0.62241 0.24792 0.00000 Uiso 1.00
C20 C 0.28984 0.64481 0.24803 0.00000 Uiso 1.00
X21 C 0.31125 0.68872 0.24860 0.00000 Uiso 1.00
C22 C 0.35516 0.71024 0.24902 0.00000 Uiso 1.00
X23 C 0.37768 0.68884 0.24890 0.00000 Uiso 1.00
C24 C 0.35528 0.64493 0.24833 0.00000 Uiso 1.00
H25 H 0.25618 0.62793 0.24772 0.00000 Uiso 1.00
H26 H 0.37195 0.74391 0.24945 0.00000 Uiso 1.00
H27 H 0.37216 0.62814 0.24825 0.00000 Uiso 1.00
X28 C 0.62149 0.31152 0.74884 0.00000 Uiso 1.00
C29 C 0.64398 0.35551 0.74831 0.00000 Uiso 1.00
X30 C 0.68796 0.37800 0.74770 0.00000 Uiso 1.00
C31 C 0.70936 0.35548 0.74712 0.00000 Uiso 1.00
X32 C 0.68781 0.31167 0.74809 0.00000 Uiso 1.00
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H35 H 0.74299 0.37198 0.74483 0.00000 Uiso 1.00
H36 H 0.62749 0.25647 0.75140 0.00000 Uiso 1.00
X37 C 0.36988 0.30344 1.10053 0.00000 Uiso 1.00
C38 C 0.40891 0.31325 1.11908 0.00000 Uiso 1.00
X39 C 0.43797 0.30523 1.09640 0.00000 Uiso 1.00
C40 C 0.42747 0.28902 1.05245 0.00000 Uiso 1.00
X41 C 0.38908 0.27938 1.03287 0.00000 Uiso 1.00
C42 C 0.36091 0.28650 1.05710 0.00000 Uiso 1.00
H43 H 0.41640 0.32685 1.15179 0.00000 Uiso 1.00
H44 H 0.44769 0.28140 1.03378 0.00000 Uiso 1.00
H45 H 0.33266 0.28066 1.04037 0.00000 Uiso 1.00
X46 C 0.38493 0.10801 0.46656 0.00000 Uiso 1.00
C47 C 0.42332 0.13771 0.44783 0.00000 Uiso 1.00
X48 C 0.43450 0.13285 0.40424 0.00000 Uiso 1.00
C49 C 0.40666 0.09724 0.37954 0.00000 Uiso 1.00
X50 C 0.36783 0.06728 0.39740 0.00000 Uiso 1.00
C51 C 0.35761 0.07313 0.44106 0.00000 Uiso 1.00
H52 H 0.44443 0.16484 0.46717 0.00000 Uiso 1.00
H53 H 0.41457 0.09378 0.34570 0.00000 Uiso 1.00
H54 H 0.32852 0.04992 0.45586 0.00000 Uiso 1.00
X55 C 0.71573 0.10770 1.03219 0.00000 Uiso 1.00
C56 C 0.70690 0.13695 1.05243 0.00000 Uiso 1.00
X57 C 0.69146 0.13179 1.09670 0.00000 Uiso 1.00
C58 C 0.68388 0.09502 1.11959 0.00000 Uiso 1.00
X59 C 0.69258 0.06554 1.10033 0.00000 Uiso 1.00
C60 C 0.70825 0.07225 1.05660 0.00000 Uiso 1.00
H61 H 0.71366 0.16446 1.03370 0.00000 Uiso 1.00
H62 H 0.67077 0.08851 1.15265 0.00000 Uiso 1.00
H63 H 0.71530 0.04993 1.04168 0.00000 Uiso 1.00
X64 C 0.30349 0.37019 0.59969 0.00000 Uiso 1.00
C65 C 0.31229 0.40864 0.61837 0.00000 Uiso 1.00
X66 C 0.30445 0.43714 0.59479 0.00000 Uiso 1.00
C67 C 0.28890 0.42683 0.55080 0.00000 Uiso 1.00
X68 C 0.28020 0.38865 0.53123 0.00000 Uiso 1.00
C69 C 0.28759 0.36081 0.55600 0.00000 Uiso 1.00
H70 H 0.32467 0.41601 0.65182 0.00000 Uiso 1.00
H71 H 0.28195 0.44766 0.53223 0.00000 Uiso 1.00
H72 H 0.28160 0.33190 0.54064 0.00000 Uiso 1.00
X73 C 0.11005 0.72143 0.53408 0.00000 Uiso 1.00
C74 C 0.07469 0.71415 0.55850 0.00000 Uiso 1.00
X75 C 0.06701 0.69753 0.60220 0.00000 Uiso 1.00
C76 C 0.09645 0.68785 0.62059 0.00000 Uiso 1.00
X77 C 0.13311 0.69593 0.59739 0.00000 Uiso 1.00
C78 C 0.13905 0.71223 0.55374 0.00000 Uiso 1.00
H79 H 0.05211 0.71971 0.54174 0.00000 Uiso 1.00
H80 H 0.09184 0.67535 0.65387 0.00000 Uiso 1.00
H81 H 0.16695 0.71923 0.53542 0.00000 Uiso 1.00
X82 C 0.10776 0.38186 -0.03687 0.00000 Uiso 1.00
C83 C 0.13806 0.41981 -0.05574 0.00000 Uiso 1.00
X84 C 0.13421 0.43047 -0.09982 0.00000 Uiso 1.00
C85 C 0.09926 0.40234 -0.12518 0.00000 Uiso 1.00
X86 C 0.06778 0.36416 -0.10700 0.00000 Uiso 1.00
C87 C 0.07294 0.35458 -0.06257 0.00000 Uiso 1.00
H88 H 0.16480 0.44110 -0.03603 0.00000 Uiso 1.00
H89 H 0.09626 0.41115 -0.15873 0.00000 Uiso 1.00
H90 H 0.05043 0.32518 -0.04780 0.00000 Uiso 1.00
X91 C 0.89317 0.27983 0.46558 0.00000 Uiso 1.00
C92 C 0.92896 0.28824 0.44118 0.00000 Uiso 1.00
X93 C 0.93612 0.30461 0.39724 0.00000 Uiso 1.00
C94 C 0.90620 0.31359 0.37879 0.00000 Uiso 1.00
X95 C 0.86977 0.30496 0.40235 0.00000 Uiso 1.00
C96 C 0.86385 0.28837 0.44563 0.00000 Uiso 1.00
H97 H 0.95150 0.28228 0.45725 0.00000 Uiso 1.00
H98 H 0.90934 0.32461 0.34490 0.00000 Uiso 1.00
H99 H 0.83638 0.28265 0.46405 0.00000 Uiso 1.00
X100 C 0.69929 0.63249 0.39801 0.00000 Uiso 1.00
C101 C 0.69035 0.59367 0.38006 0.00000 Uiso 1.00
X102 C 0.69804 0.56574 0.40466 0.00000 Uiso 1.00
C103 C 0.71414 0.57683 0.44825 0.00000 Uiso 1.00
X104 C 0.72292 0.61522 0.46707 0.00000 Uiso 1.00
C105 C 0.71541 0.64262 0.44166 0.00000 Uiso 1.00
H106 H 0.67896 0.58584 0.34622 0.00000 Uiso 1.00
H107 H 0.72009 0.55564 0.46751 0.00000 Uiso 1.00
H108 H 0.72137 0.67172 0.45652 0.00000 Uiso 1.00
X109 C 0.89129 0.61035 1.03285 0.00000 Uiso 1.00
C110 C 0.86196 0.57203 1.05233 0.00000 Uiso 1.00
X111 C 0.86669 0.56159 1.09671 0.00000 Uiso 1.00
C112 C 0.90328 0.59070 1.12003 0.00000 Uiso 1.00
X113 C 0.93285 0.62910 1.10123 0.00000 Uiso 1.00
C114 C 0.92632 0.63837 1.05762 0.00000 Uiso 1.00
H115 H 0.83440 0.55189 1.03323 0.00000 Uiso 1.00
H116 H 0.90964 0.58383 1.15304 0.00000 Uiso 1.00
H117 H 0.94915 0.66734 1.04228 0.00000 Uiso 1.00
X118 C 0.61468 0.89063 0.53573 0.00000 Uiso 1.00
C119 C 0.57690 0.86042 0.55525 0.00000 Uiso 1.00
X120 C 0.56702 0.86435 0.59978 0.00000 Uiso 1.00
C121 C 0.59578 0.89984 0.62428 0.00000 Uiso 1.00
X122 C 0.63371 0.93103 0.60555 0.00000 Uiso 1.00
C123 C 0.64246 0.92560 0.56098 0.00000 Uiso 1.00
H124 H 0.55595 0.83315 0.53607 0.00000 Uiso 1.00
H125 H 0.58734 0.90427 0.65744 0.00000 Uiso 1.00
H126 H 0.67166 0.94796 0.54575 0.00000 Uiso 1.00
X127 C 0.27671 0.89112 -0.03400 0.00000 Uiso 1.00
C128 C 0.28396 0.92612 -0.05904 0.00000 Uiso 1.00
X129 C 0.30040 0.93310 -0.10288 0.00000 Uiso 1.00
C130 C 0.31001 0.90338 -0.12072 0.00000 Uiso 1.00
X131 C 0.30222 0.86747 -0.09647 0.00000 Uiso 1.00
C132 C 0.28587 0.86196 -0.05303 0.00000 Uiso 1.00
H133 H 0.27855 0.94896 -0.04267 0.00000 Uiso 1.00
H134 H 0.32110 0.90637 -0.15457 0.00000 Uiso 1.00
H135 H 0.28002 0.83473 -0.03400 0.00000 Uiso 1.00
X136 C 0.63301 0.69916 -0.10173 0.00000 Uiso 1.00
C137 C 0.59364 0.68932 -0.11962 0.00000 Uiso 1.00
X138 C 0.56544 0.69791 -0.09615 0.00000 Uiso 1.00
C139 C 0.57703 0.71524 -0.05289 0.00000 Uiso 1.00
X140 C 0.61523 0.72419 -0.03371 0.00000 Uiso 1.00
C141 C 0.64270 0.71629 -0.05828 0.00000 Uiso 1.00
H142 H 0.58647 0.67851 -0.15359 0.00000 Uiso 1.00
H143 H 0.55596 0.72091 -0.03313 0.00000 Uiso 1.00
H144 H 0.67091 0.72171 -0.04180 0.00000 Uiso 1.00
Zn145 Zn 0.62252 0.33842 0.27310 0.00000 Uiso 1.00
Zn146 Zn 0.66613 0.33349 0.18965 0.00000 Uiso 1.00
Zn147 Zn 0.71485 0.37760 0.27282 0.00000 Uiso 1.00
Zn148 Zn 0.66189 0.28533 0.27325 0.00000 Uiso 1.00
O149 O 0.66632 0.33368 0.25184 0.00000 Uiso 1.00
O150 O 0.58905 0.33619 0.22889 0.00000 Uiso 1.00
O151 O 0.71044 0.38162 0.16669 0.00000 Uiso 1.00
O152 O 0.70665 0.41227 0.30837 0.00000 Uiso 1.00
O153 O 0.61792 0.32964 0.16708 0.00000 Uiso 1.00
O154 O 0.63853 0.38644 0.30385 0.00000 Uiso 1.00
O155 O 0.74564 0.41091 0.22850 0.00000 Uiso 1.00
O156 O 0.70551 0.29385 0.30782 0.00000 Uiso 1.00
O157 O 0.66965 0.28892 0.16713 0.00000 Uiso 1.00
O158 O 0.74745 0.36199 0.30289 0.00000 Uiso 1.00
O159 O 0.66342 0.25378 0.22909 0.00000 Uiso 1.00
O160 O 0.61415 0.25344 0.30447 0.00000 Uiso 1.00
O161 O 0.58784 0.29535 0.30845 0.00000 Uiso 1.00
X162 C 0.58811 0.33101 0.18695 0.00000 Uiso 1.00
X163 C 0.74148 0.41164 0.18655 0.00000 Uiso 1.00
X164 C 0.67429 0.41457 0.31723 0.00000 Uiso 1.00
X165 C 0.74028 0.32634 0.31607 0.00000 Uiso 1.00
X166 C 0.66817 0.25772 0.18711 0.00000 Uiso 1.00
X167 C 0.58579 0.26085 0.31757 0.00000 Uiso 1.00
Zn168 Zn 0.28557 0.66125 0.77405 0.00000 Uiso 1.00
Zn169 Zn 0.33900 0.62219 0.77301 0.00000 Uiso 1.00
Zn170 Zn 0.33412 0.66664 0.69055 0.00000 Uiso 1.00
Zn171 Zn 0.37793 0.71430 0.77450 0.00000 Uiso 1.00
O172 O 0.33411 0.66611 0.75266 0.00000 Uiso 1.00
O173 O 0.25351 0.61269 0.80417 0.00000 Uiso 1.00
O174 O 0.33583 0.58869 0.72847 0.00000 Uiso 1.00
O175 O 0.29016 0.67138 0.66815 0.00000 Uiso 1.00
O176 O 0.29629 0.58737 0.80851 0.00000 Uiso 1.00
O177 O 0.25446 0.66419 0.72998 0.00000 Uiso 1.00
O178 O 0.32949 0.61836 0.66719 0.00000 Uiso 1.00
O179 O 0.41243 0.74489 0.73063 0.00000 Uiso 1.00
O180 O 0.38744 0.63786 0.80283 0.00000 Uiso 1.00
O181 O 0.38290 0.71048 0.66840 0.00000 Uiso 1.00
O182 O 0.41184 0.70553 0.81089 0.00000 Uiso 1.00
O183 O 0.36197 0.74695 0.80416 0.00000 Uiso 1.00
O184 O 0.29395 0.70425 0.80967 0.00000 Uiso 1.00
X185 C 0.26138 0.58458 0.81717 0.00000 Uiso 1.00
X186 C 0.33033 0.58810 0.68665 0.00000 Uiso 1.00
X187 C 0.25899 0.67000 0.68813 0.00000 Uiso 1.00
X188 C 0.41338 0.74070 0.68869 0.00000 Uiso 1.00
X189 C 0.41486 0.67326 0.81779 0.00000 Uiso 1.00
X190 C 0.32622 0.73927 0.81772 0.00000 Uiso 1.00
Zn191 Zn 0.16075 0.29989 0.20029 0.00000 Uiso 1.00
Zn192 Zn 0.22324 0.36678 0.26029 0.00000 Uiso 1.00
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loop_
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X1 C2 1.407 . A
X1 C6 1.410 . A
X1 X450 1.496 1_655 S
C2 X3 1.407 . A
C2 H7 1.084 . S
X3 C4 1.410 . A
X3 X470 1.496 . S
C4 X5 1.419 . A
C4 H8 1.082 . S
X5 C6 1.419 . A
X5 X460 1.433 1_665 A
C6 H9 1.083 . S
X10 C11 1.420 . A
X10 C15 1.415 . A
X10 X480 1.435 1_665 A
C11 X12 1.424 . A
C11 H16 1.080 . S
X12 C13 1.420 . A
X12 X490 1.442 1_565 A
C13 X14 1.408 . A
C13 H17 1.081 . S
X14 C15 1.406 . A
X14 X500 1.499 . S
C15 H18 1.083 . S
X19 C20 1.410 . A
X19 C24 1.410 . A
X19 X750 1.503 . S
C20 X21 1.410 . A
C20 H25 1.081 . S
X21 C22 1.410 . A
X21 X760 1.503 . S
C22 X23 1.410 . A
C22 H26 1.081 . S
X23 C24 1.410 . A
X23 X770 1.503 . S
C24 H27 1.081 . S
X28 C29 1.413 . A
X28 C33 1.410 . A
X28 X780 1.504 . S
C29 X30 1.412 . A
C29 H34 1.081 . S
X30 C31 1.410 . A
X30 X800 1.504 . S
C31 X32 1.407 . A
C31 H35 1.082 . S
X32 C33 1.407 . A
X32 X790 1.495 . S
C33 H36 1.082 . S
X37 C38 1.418 . A
X37 C42 1.413 . A
X37 X510 1.438 1_556 A
C38 X39 1.426 . A
C38 H43 1.075 . S
X39 C40 1.422 . A
X39 X330 1.445 1_556 A
C40 X41 1.411 . A
C40 H44 1.080 . S
X41 C42 1.402 . A
X41 X650 1.499 . S
C42 H45 1.081 . S
X46 C47 1.409 . A
X46 C51 1.405 . A
X46 X660 1.496 . S
C47 X48 1.412 . A
C47 H52 1.083 . S
X48 C49 1.413 . A
X48 X340 1.499 . S
C49 X50 1.412 . A
C49 H53 1.083 . S
X50 C51 1.411 . A
X50 X530 1.502 1_545 S
C51 H54 1.083 . S
X55 C56 1.417 . A
X55 C60 1.406 . A
X55 X670 1.507 . S
C56 X57 1.422 . A
C56 H61 1.079 . S
X57 C58 1.423 . A
X57 X350 1.444 1_556 A
C58 X59 1.409 . A
C58 H62 1.078 . S
X59 C60 1.407 . A
X59 X540 1.504 1_546 S
C60 H63 1.082 . S
X64 C65 1.410 . A
X64 C69 1.409 . A
X64 X550 1.504 . S
C65 X66 1.417 . A
C65 H70 1.081 . S
X66 C67 1.416 . A
X66 X360 1.511 . S
C67 X68 1.413 . A
C67 H71 1.082 . S
X68 C69 1.406 . A
X68 X640 1.498 . S
C69 H72 1.083 . S
X73 C74 1.405 . A
X73 C78 1.410 . A
X73 X690 1.499 . S
C74 X75 1.417 . A
C74 H79 1.081 . S
X75 C76 1.420 . A
X75 X580 1.439 1_455 A
C76 X77 1.420 . A
C76 H80 1.079 . S
X77 C78 1.414 . A
X77 X400 1.515 . S
C78 H81 1.082 . S
X82 C83 1.408 . A
X82 C87 1.407 . A
X82 X630 1.497 . S
C83 X84 1.409 . A
C83 H88 1.084 . S
X84 C85 1.412 . A
X84 X410 1.500 1_554 S
C85 X86 1.418 . A
C85 H89 1.082 . S
X86 C87 1.418 . A
X86 X590 1.432 1_454 A
C87 H90 1.082 . S
X91 C92 1.408 . A
X91 C96 1.409 . A
X91 X700 1.505 . S
C92 X93 1.421 . A
C92 H97 1.079 . S
X93 C94 1.420 . A
X93 X520 1.437 1_655 A
C94 X95 1.412 . A
C94 H98 1.081 . S
X95 C96 1.407 . A
X95 X370 1.500 . S
C96 H99 1.083 . S
X100 C101 1.412 . A
X100 C105 1.411 . A
X100 X600 1.502 . S
C101 X102 1.413 . A
C101 H106 1.083 . S
X102 C103 1.412 . A
X102 X380 1.499 . S
C103 X104 1.410 . A
C103 H107 1.083 . S
X104 C105 1.405 . A
X104 X710 1.496 . S
C105 H108 1.083 . S
X109 C110 1.413 . A
X109 C114 1.403 . A
X109 X720 1.498 . S
C110 X111 1.423 . A
C110 H115 1.080 . S
X111 C112 1.425 . A
X111 X390 1.443 1_556 A
C112 X113 1.409 . A
C112 H116 1.078 . S
X113 C114 1.405 . A
X113 X570 1.504 1_656 S
C114 H117 1.083 . S
X118 C119 1.411 . A
X118 C123 1.407 . A
X118 X740 1.499 . S
C119 X120 1.413 . A
C119 H124 1.083 . S
X120 C121 1.416 . A
X120 X420 1.511 . S
C121 X122 1.416 . A
C121 H125 1.081 . S
X122 C123 1.415 . A
X122 X610 1.433 1_565 A
C123 H126 1.082 . S
X127 C128 1.405 . A
X127 C132 1.406 . A
X127 X680 1.497 . S
C128 X129 1.419 . A
C128 H133 1.081 . S
X129 C130 1.421 . A
X129 X560 1.437 1_564 A
C130 X131 1.415 . A
C130 H134 1.081 . S
X131 C132 1.410 . A
X131 X430 1.502 1_554 S
C132 H135 1.083 . S
X136 C137 1.421 . A
X136 C141 1.417 . A
X136 X620 1.438 1_554 A
C137 X138 1.423 . A
C137 H142 1.080 . S
X138 C139 1.418 . A
X138 X440 1.436 1_554 A
C139 X140 1.406 . A
C139 H143 1.082 . S
X140 C141 1.402 . A
X140 X730 1.497 . S
C141 H144 1.081 . S
Zn145 O149 1.833 . S
Zn145 O150 1.791 . S
Zn145 O154 1.822 . S
Zn145 O161 1.810 . S
Zn146 O149 1.868 . S
Zn146 O151 1.851 . S
Zn146 O153 1.849 . S
Zn146 O157 1.849 . S
Zn147 O149 1.832 . S
Zn147 O152 1.810 . S
Zn147 O155 1.786 . S
Zn147 O158 1.819 . S
Zn148 O149 1.833 . S
Zn148 O156 1.812 . S
Zn148 O159 1.788 . S
Zn148 O160 1.821 . S
O150 X162 1.272 . A
O151 X163 1.280 . A
O152 X164 1.273 . A
O153 X162 1.280 . A
O154 X164 1.274 . A
O155 X163 1.271 . A
O156 X165 1.273 . A
O157 X166 1.280 . A
O158 X165 1.274 . A
O159 X166 1.271 . A
O160 X167 1.274 . A
O161 X167 1.273 . A
X162 X333 1.502 . S
X163 X393 1.502 . S
X164 X383 1.497 . S
X165 X373 1.497 . S
X166 X353 1.502 . S
X167 X343 1.497 . S
Zn168 O172 1.833 . S
Zn168 O173 1.826 . S
Zn168 O177 1.794 . S
Zn168 O184 1.813 . S
Zn169 O172 1.831 . S
Zn169 O174 1.789 . S
Zn169 O176 1.807 . S
Zn169 O180 1.822 . S
Zn170 O172 1.866 . S
Zn170 O175 1.851 . S
Zn170 O178 1.849 . S
Zn170 O181 1.848 . S
Zn171 O172 1.833 . S
Zn171 O179 1.791 . S
Zn171 O182 1.813 . S
Zn171 O183 1.824 . S
O173 X185 1.276 . A
O174 X186 1.271 . A
O175 X187 1.280 . A
O176 X185 1.273 . A
O177 X187 1.272 . A
O178 X186 1.279 . A
O179 X188 1.272 . A
O180 X189 1.274 . A
O181 X188 1.280 . A
O182 X189 1.273 . A
O183 X190 1.275 . A
O184 X190 1.274 . A
X185 X413 1.497 . S
X186 X363 1.499 . S
X187 X403 1.502 . S
X188 X423 1.499 . S
X189 X443 1.495 . S
X190 X433 1.499 . S
Zn191 O195 1.834 . S
Zn191 O196 1.790 . S
Zn191 O200 1.823 . S
Zn191 O207 1.817 . S
Zn192 O195 1.843 . S
Zn192 O197 1.803 . S
Zn192 O199 1.834 . S
Zn192 O203 1.805 . S
Zn193 O195 1.844 . S
Zn193 O198 1.806 . S
Zn193 O201 1.807 . S
Zn193 O204 1.835 . S
Zn194 O195 1.833 . S
Zn194 O202 1.788 . S
Zn194 O205 1.824 . S
Zn194 O206 1.818 . S
O196 X208 1.270 . A
O197 X209 1.273 . A
O198 X210 1.273 . A
O199 X208 1.277 . A
O200 X210 1.275 . A
O201 X209 1.273 . A
O202 X211 1.271 . A
O203 X212 1.272 . A
O204 X211 1.276 . A
O205 X212 1.275 . A
O206 X213 1.275 . A
O207 X213 1.274 . A
X208 X513 1.497 . S
X209 X753 1.487 . S
X210 X633 1.496 . S
X211 X523 1.497 . S
X212 X643 1.496 . S
X213 X463 1.490 . S
Zn214 O218 1.833 . S
Zn214 O219 1.825 . S
Zn214 O223 1.792 . S
Zn214 O230 1.822 . S
Zn215 O218 1.842 . S
Zn215 O220 1.803 . S
Zn215 O222 1.805 . S
Zn215 O226 1.835 . S
Zn216 O218 1.843 . S
Zn216 O221 1.836 . S
Zn216 O224 1.809 . S
Zn216 O227 1.802 . S
Zn217 O218 1.834 . S
Zn217 O225 1.824 . S
Zn217 O228 1.791 . S
Zn217 O229 1.818 . S
O219 X231 1.276 . A
O220 X232 1.273 . A
O221 X233 1.276 . A
O222 X231 1.272 . A
O223 X233 1.271 . A
O224 X232 1.274 . A
O225 X234 1.276 . A
O226 X235 1.277 . A
O227 X234 1.272 . A
O228 X235 1.271 . A
O229 X236 1.275 . A
O230 X236 1.276 . A
X231 X653 1.496 . S
X232 X783 1.488 . S
X233 X563 1.498 . S
X234 X663 1.495 . S
X235 X553 1.497 . S
X236 X483 1.492 . S
Zn237 O241 1.832 . S
Zn237 O242 1.790 . S
Zn237 O246 1.825 . S
Zn237 O253 1.819 . S
Zn238 O241 1.841 . S
Zn238 O243 1.805 . S
Zn238 O245 1.832 . S
Zn238 O249 1.804 . S
Zn239 O241 1.841 . S
Zn239 O244 1.808 . S
Zn239 O247 1.804 . S
Zn239 O250 1.834 . S
Zn240 O241 1.832 . S
Zn240 O248 1.791 . S
Zn240 O251 1.823 . S
Zn240 O252 1.817 . S
O242 X254 1.271 . A
O243 X255 1.273 . A
O244 X256 1.273 . A
O245 X254 1.276 . A
O246 X256 1.276 . A
O247 X255 1.273 . A
O248 X257 1.271 . A
O249 X258 1.272 . A
O250 X257 1.277 . A
O251 X258 1.275 . A
O252 X259 1.275 . A
O253 X259 1.275 . A
X254 X533 1.495 . S
X255 X763 1.487 . S
X256 X693 1.497 . S
X257 X573 1.496 . S
X258 X683 1.495 . S
X259 X453 1.495 . S
Zn260 O264 1.832 . S
Zn260 O265 1.790 . S
Zn260 O269 1.822 . S
Zn260 O276 1.816 . S
Zn261 O264 1.842 . S
Zn261 O266 1.805 . S
Zn261 O268 1.833 . S
Zn261 O272 1.804 . S
Zn262 O264 1.842 . S
Zn262 O267 1.810 . S
Zn262 O270 1.805 . S
Zn262 O273 1.834 . S
Zn263 O264 1.834 . S
Zn263 O271 1.791 . S
Zn263 O274 1.823 . S
Zn263 O275 1.818 . S
O265 X277 1.271 . A
O266 X278 1.273 . A
O267 X279 1.273 . A
O268 X277 1.276 . A
O269 X279 1.275 . A
O270 X278 1.273 . A
O271 X280 1.271 . A
O272 X281 1.272 . A
O273 X280 1.277 . A
O274 X281 1.275 . A
O275 X282 1.275 . A
O276 X282 1.275 . A
X277 X603 1.495 . S
X278 X773 1.487 . S
X279 X743 1.497 . S
X280 X543 1.496 . S
X281 X733 1.495 . S
X282 X473 1.495 . S
Zn283 O287 1.816 . S
Zn283 O288 1.793 . S
Zn283 O292 1.781 . S
Zn283 O299 1.807 . S
Zn284 O287 1.843 . S
Zn284 O289 1.828 . S
Zn284 O291 1.833 . S
Zn284 O295 1.850 . S
Zn285 O287 1.842 . S
Zn285 O290 1.845 . S
Zn285 O293 1.823 . S
Zn285 O296 1.830 . S
Zn286 O287 1.816 . S
Zn286 O294 1.794 . S
Zn286 O297 1.781 . S
Zn286 O298 1.807 . S
O288 X300 1.270 . A
O289 X301 1.280 . A
O290 X302 1.279 . A
O291 X300 1.275 . A
O292 X302 1.270 . A
O293 X301 1.279 . A
O294 X303 1.270 . A
O295 X304 1.280 . A
O296 X303 1.275 . A
O297 X304 1.270 . A
O298 X305 1.273 . A
O299 X305 1.273 . A
X300 X613 1.492 . S
X301 X493 1.503 . S
X302 X703 1.495 . S
X303 X593 1.491 . S
X304 X673 1.497 . S
X305 X793 1.491 . S
Zn306 O310 1.834 . S
Zn306 O311 1.825 . S
Zn306 O315 1.796 . S
Zn306 O322 1.821 . S
Zn307 O310 1.842 . S
Zn307 O312 1.806 . S
Zn307 O314 1.801 . S
Zn307 O318 1.835 . S
Zn308 O310 1.842 . S
Zn308 O313 1.837 . S
Zn308 O316 1.807 . S
Zn308 O319 1.806 . S
Zn309 O310 1.832 . S
Zn309 O317 1.823 . S
Zn309 O320 1.791 . S
Zn309 O321 1.819 . S
O311 X323 1.276 . A
O312 X324 1.273 . A
O313 X325 1.277 . A
O314 X323 1.272 . A
O315 X325 1.272 . A
O316 X324 1.273 . A
O317 X326 1.275 . A
O318 X327 1.276 . A
O319 X326 1.273 . A
O320 X327 1.271 . A
O321 X328 1.275 . A
O322 X328 1.276 . A
X323 X713 1.495 . S
X324 X803 1.488 . S
X325 X583 1.500 . S
X326 X723 1.496 . S
X327 X623 1.498 . S
X328 X503 1.497 . S
C329 X330 1.417 . A
C329 C334 1.399 . A
C329 H335 1.079 . S
X330 C331 1.422 . A
X330 X39 1.445 1_554 A
C331 C332 1.414 . A
C331 H336 1.080 . S
C332 X333 1.406 . A
C332 H337 1.083 . S
X333 C334 1.405 . A
C334 H338 1.083 . S
C339 X340 1.408 . A
C339 C344 1.407 . A
C339 H345 1.083 . S
X340 C341 1.407 . A
C341 C342 1.404 . A
C341 H346 1.083 . S
C342 X343 1.408 . A
C342 H347 1.083 . S
X343 C344 1.409 . A
C344 H348 1.083 . S
C349 X350 1.423 . A
C349 C354 1.413 . A
C349 H355 1.080 . S
X350 C351 1.416 . A
X350 X57 1.444 1_554 A
C351 C352 1.399 . A
C351 H356 1.079 . S
C352 X353 1.406 . A
C352 H357 1.083 . S
X353 C354 1.405 . A
C354 H358 1.083 . S
C359 X360 1.408 . A
C359 C364 1.399 . A
C359 H365 1.082 . S
X360 C361 1.415 . A
C361 C362 1.413 . A
C361 H366 1.082 . S
C362 X363 1.408 . A
C362 H367 1.083 . S
X363 C364 1.408 . A
C364 H368 1.083 . S
C369 X370 1.408 . A
C369 C374 1.404 . A
C369 H375 1.083 . S
X370 C371 1.408 . A
C371 C372 1.407 . A
C371 H376 1.083 . S
C372 X373 1.409 . A
C372 H377 1.083 . S
X373 C374 1.408 . A
C374 H378 1.083 . S
C379 X380 1.408 . A
C379 C384 1.407 . A
C379 H385 1.083 . S
X380 C381 1.407 . A
C381 C382 1.404 . A
C381 H386 1.083 . S
C382 X383 1.408 . A
C382 H387 1.083 . S
X383 C384 1.408 . A
C384 H388 1.083 . S
C389 X390 1.416 . A
C389 C394 1.398 . A
C389 H395 1.079 . S
X390 C391 1.422 . A
X390 X111 1.443 1_554 A
C391 C392 1.414 . A
C391 H396 1.080 . S
C392 X393 1.406 . A
C392 H397 1.083 . S
X393 C394 1.406 . A
C394 H398 1.083 . S
C399 X400 1.415 . A
C399 C404 1.414 . A
C399 H405 1.082 . S
X400 C401 1.409 . A
C401 C402 1.401 . A
C401 H406 1.082 . S
C402 X403 1.408 . A
C402 H407 1.083 . S
X403 C404 1.408 . A
C404 H408 1.083 . S
C409 X410 1.407 . A
C409 C414 1.405 . A
C409 H415 1.083 . S
X410 C411 1.408 . A
X410 X84 1.500 1_556 S
C411 C412 1.407 . A
C411 H416 1.083 . S
C412 X413 1.408 . A
C412 H417 1.083 . S
X413 C414 1.409 . A
C414 H418 1.083 . S
C419 X420 1.408 . A
C419 C424 1.399 . A
C419 H425 1.082 . S
X420 C421 1.415 . A
C421 C422 1.413 . A
C421 H426 1.082 . S
C422 X423 1.408 . A
C422 H427 1.083 . S
X423 C424 1.408 . A
C424 H428 1.083 . S
C429 X430 1.408 . A
C429 C434 1.408 . A
C429 H435 1.083 . S
X430 C431 1.408 . A
X430 X131 1.502 1_556 S
C431 C432 1.405 . A
C431 H436 1.083 . S
C432 X433 1.408 . A
C432 H437 1.083 . S
X433 C434 1.409 . A
C434 H438 1.083 . S
C439 X440 1.416 . A
C439 C444 1.407 . A
C439 H445 1.082 . S
X440 C441 1.417 . A
X440 X138 1.436 1_556 A
C441 C442 1.405 . A
C441 H446 1.082 . S
C442 X443 1.404 . A
C442 H447 1.083 . S
X443 C444 1.405 . A
C444 H448 1.083 . S
C449 X450 1.407 . A
C449 C454 1.406 . A
C449 H455 1.083 . S
X450 C451 1.407 . A
X450 X1 1.496 1_455 S
C451 C452 1.406 . A
C451 H456 1.083 . S
C452 X453 1.408 . A
C452 H457 1.083 . S
X453 C454 1.408 . A
C454 H458 1.083 . S
C459 X460 1.416 . A
C459 C464 1.406 . A
C459 H465 1.082 . S
X460 C461 1.416 . A
X460 X5 1.433 1_445 A
C461 C462 1.406 . A
C461 H466 1.082 . S
C462 X463 1.403 . A
C462 H467 1.083 . S
X463 C464 1.404 . A
C464 H468 1.083 . S
C469 X470 1.407 . A
C469 C474 1.406 . A
C469 H475 1.083 . S
X470 C471 1.406 . A
C471 C472 1.406 . A
C471 H476 1.083 . S
C472 X473 1.408 . A
C472 H477 1.083 . S
X473 C474 1.408 . A
C474 H478 1.083 . S
C479 X480 1.416 . A
C479 C484 1.407 . A
C479 H485 1.082 . S
X480 C481 1.417 . A
X480 X10 1.435 1_445 A
C481 C482 1.406 . A
C481 H486 1.082 . S
C482 X483 1.403 . A
C482 H487 1.083 . S
X483 C484 1.405 . A
C484 H488 1.083 . S
C489 X490 1.418 . A
C489 C494 1.407 . A
C489 H495 1.081 . S
X490 C491 1.418 . A
X490 X12 1.442 1_545 A
C491 C492 1.407 . A
C491 H496 1.081 . S
C492 X493 1.407 . A
C492 H497 1.083 . S
X493 C494 1.406 . A
C494 H498 1.083 . S
C499 X500 1.407 . A
C499 C504 1.406 . A
C499 H505 1.083 . S
X500 C501 1.407 . A
C501 C502 1.407 . A
C501 H506 1.083 . S
C502 X503 1.409 . A
C502 H507 1.083 . S
X503 C504 1.408 . A
C504 H508 1.083 . S
C509 X510 1.420 . A
C509 C514 1.409 . A
C509 H515 1.080 . S
X510 C511 1.415 . A
X510 X37 1.438 1_554 A
C511 C512 1.398 . A
C511 H516 1.081 . S
C512 X513 1.405 . A
C512 H517 1.083 . S
X513 C514 1.405 . A
C514 H518 1.083 . S
C519 X520 1.419 . A
C519 C524 1.411 . A
C519 H525 1.081 . S
X520 C521 1.415 . A
X520 X93 1.437 1_455 A
C521 C522 1.397 . A
C521 H526 1.080 . S
C522 X523 1.405 . A
C522 H527 1.083 . S
X523 C524 1.406 . A
C524 H528 1.083 . S
C529 X530 1.407 . A
C529 C534 1.398 . A
C529 H535 1.083 . S
X530 C531 1.411 . A
X530 X50 1.502 1_565 S
C531 C532 1.409 . A
C531 H536 1.082 . S
C532 X533 1.408 . A
C532 H537 1.083 . S
X533 C534 1.407 . A
C534 H538 1.083 . S
C539 X540 1.407 . A
C539 C544 1.399 . A
C539 H545 1.083 . S
X540 C541 1.412 . A
X540 X59 1.504 1_564 S
C541 C542 1.409 . A
C541 H546 1.082 . S
C542 X543 1.407 . A
C542 H547 1.083 . S
X543 C544 1.408 . A
C544 H548 1.083 . S
C549 X550 1.412 . A
C549 C554 1.409 . A
C549 H555 1.082 . S
X550 C551 1.407 . A
C551 C552 1.399 . A
C551 H556 1.083 . S
C552 X553 1.408 . A
C552 H557 1.083 . S
X553 C554 1.408 . A
C554 H558 1.083 . S
C559 X560 1.415 . A
C559 C564 1.397 . A
C559 H565 1.081 . S
X560 C561 1.419 . A
X560 X129 1.437 1_546 A
C561 C562 1.411 . A
C561 H566 1.081 . S
C562 X563 1.407 . A
C562 H567 1.083 . S
X563 C564 1.405 . A
C564 H568 1.083 . S
C569 X570 1.412 . A
C569 C574 1.409 . A
C569 H575 1.082 . S
X570 C571 1.407 . A
X570 X113 1.504 1_454 S
C571 C572 1.399 . A
C571 H576 1.083 . S
C572 X573 1.408 . A
C572 H577 1.083 . S
X573 C574 1.407 . A
C574 H578 1.083 . S
C579 X580 1.420 . A
C579 C584 1.411 . A
C579 H585 1.081 . S
X580 C581 1.416 . A
X580 X75 1.439 1_655 A
C581 C582 1.399 . A
C581 H586 1.081 . S
C582 X583 1.405 . A
C582 H587 1.083 . S
X583 C584 1.406 . A
C584 H588 1.083 . S
C589 X590 1.414 . A
C589 C594 1.400 . A
C589 H595 1.082 . S
X590 C591 1.417 . A
X590 X86 1.432 1_656 A
C591 C592 1.409 . A
C591 H596 1.082 . S
C592 X593 1.405 . A
C592 H597 1.083 . S
X593 C594 1.404 . A
C594 H598 1.083 . S
C599 X600 1.411 . A
C599 C604 1.409 . A
C599 H605 1.082 . S
X600 C601 1.407 . A
C601 C602 1.398 . A
C601 H606 1.083 . S
C602 X603 1.408 . A
C602 H607 1.083 . S
X603 C604 1.408 . A
C604 H608 1.083 . S
C609 X610 1.418 . A
C609 C614 1.408 . A
C609 H615 1.082 . S
X610 C611 1.414 . A
X610 X122 1.433 1_545 A
C611 C612 1.401 . A
C611 H616 1.082 . S
C612 X613 1.405 . A
C612 H617 1.083 . S
X613 C614 1.404 . A
C614 H618 1.083 . S
C619 X620 1.415 . A
C619 C624 1.398 . A
C619 H625 1.081 . S
X620 C621 1.419 . A
X620 X136 1.438 1_556 A
C621 C622 1.411 . A
C621 H626 1.081 . S
C622 X623 1.406 . A
C622 H627 1.083 . S
X623 C624 1.405 . A
C624 H628 1.083 . S
C629 X630 1.409 . A
C629 C634 1.407 . A
C629 H635 1.083 . S
X630 C631 1.405 . A
C631 C632 1.404 . A
C631 H636 1.083 . S
C632 X633 1.410 . A
C632 H637 1.083 . S
X633 C634 1.408 . A
C634 H638 1.083 . S
C639 X640 1.405 . A
C639 C644 1.405 . A
C639 H645 1.083 . S
X640 C641 1.409 . A
C641 C642 1.406 . A
C641 H646 1.083 . S
C642 X643 1.407 . A
C642 H647 1.083 . S
X643 C644 1.410 . A
C644 H648 1.083 . S
C649 X650 1.405 . A
C649 C654 1.405 . A
C649 H655 1.083 . S
X650 C651 1.410 . A
C651 C652 1.406 . A
C651 H656 1.083 . S
C652 X653 1.407 . A
C652 H657 1.083 . S
X653 C654 1.411 . A
C654 H658 1.083 . S
C659 X660 1.405 . A
C659 C664 1.403 . A
C659 H665 1.083 . S
X660 C661 1.409 . A
C661 C662 1.406 . A
C661 H666 1.083 . S
C662 X663 1.407 . A
C662 H667 1.083 . S
X663 C664 1.410 . A
C664 H668 1.083 . S
C669 X670 1.406 . A
C669 C674 1.400 . A
C669 H675 1.082 . S
X670 C671 1.414 . A
C671 C672 1.410 . A
C671 H676 1.082 . S
C672 X673 1.406 . A
C672 H677 1.083 . S
X673 C674 1.410 . A
C674 H678 1.083 . S
C679 X680 1.405 . A
C679 C684 1.404 . A
C679 H685 1.083 . S
X680 C681 1.409 . A
C681 C682 1.406 . A
C681 H686 1.083 . S
C682 X683 1.407 . A
C682 H687 1.083 . S
X683 C684 1.410 . A
C684 H688 1.083 . S
C689 X690 1.405 . A
C689 C694 1.406 . A
C689 H695 1.083 . S
X690 C691 1.409 . A
C691 C692 1.406 . A
C691 H696 1.083 . S
C692 X693 1.407 . A
C692 H697 1.083 . S
X693 C694 1.411 . A
C694 H698 1.083 . S
C699 X700 1.406 . A
C699 C704 1.399 . A
C699 H705 1.082 . S
X700 C701 1.414 . A
C701 C702 1.409 . A
C701 H706 1.082 . S
C702 X703 1.406 . A
C702 H707 1.083 . S
X703 C704 1.409 . A
C704 H708 1.083 . S
C709 X710 1.405 . A
C709 C714 1.403 . A
C709 H715 1.083 . S
X710 C711 1.409 . A
C711 C712 1.406 . A
C711 H716 1.083 . S
C712 X713 1.407 . A
C712 H717 1.083 . S
X713 C714 1.410 . A
C714 H718 1.083 . S
C719 X720 1.409 . A
C719 C724 1.405 . A
C719 H725 1.083 . S
X720 C721 1.405 . A
C721 C722 1.405 . A
C721 H726 1.083 . S
C722 X723 1.410 . A
C722 H727 1.083 . S
X723 C724 1.407 . A
C724 H728 1.083 . S
C729 X730 1.409 . A
C729 C734 1.406 . A
C729 H735 1.083 . S
X730 C731 1.405 . A
C731 C732 1.404 . A
C731 H736 1.083 . S
C732 X733 1.410 . A
C732 H737 1.083 . S
X733 C734 1.407 . A
C734 H738 1.083 . S
C739 X740 1.409 . A
C739 C744 1.406 . A
C739 H745 1.083 . S
X740 C741 1.405 . A
C741 C742 1.405 . A
C741 H746 1.083 . S
C742 X743 1.410 . A
C742 H747 1.083 . S
X743 C744 1.407 . A
C744 H748 1.083 . S
C749 X750 1.410 . A
C749 C754 1.402 . A
C749 H755 1.082 . S
X750 C751 1.410 . A
C751 C752 1.402 . A
C751 H756 1.082 . S
C752 X753 1.405 . A
C752 H757 1.083 . S
X753 C754 1.405 . A
C754 H758 1.083 . S
C759 X760 1.410 . A
C759 C764 1.402 . A
C759 H765 1.082 . S
X760 C761 1.410 . A
C761 C762 1.402 . A
C761 H766 1.082 . S
C762 X763 1.405 . A
C762 H767 1.083 . S
X763 C764 1.405 . A
C764 H768 1.083 . S
C769 X770 1.410 . A
C769 C774 1.402 . A
C769 H775 1.082 . S
X770 C771 1.410 . A
C771 C772 1.402 . A
C771 H776 1.082 . S
C772 X773 1.405 . A
C772 H777 1.083 . S
X773 C774 1.405 . A
C774 H778 1.083 . S
C779 X780 1.411 . A
C779 C784 1.402 . A
C779 H785 1.082 . S
X780 C781 1.410 . A
C781 C782 1.402 . A
C781 H786 1.082 . S
C782 X783 1.406 . A
C782 H787 1.083 . S
X783 C784 1.405 . A
C784 H788 1.083 . S
C789 X790 1.407 . A
C789 C794 1.402 . A
C789 H795 1.083 . S
X790 C791 1.407 . A
C791 C792 1.402 . A
C791 H796 1.083 . S
C792 X793 1.407 . A
C792 H797 1.083 . S
X793 C794 1.407 . A
C794 H798 1.083 . S
C799 X800 1.411 . A
C799 C804 1.402 . A
C799 H805 1.082 . S
X800 C801 1.410 . A
C801 C802 1.403 . A
C801 H806 1.082 . S
C802 X803 1.406 . A
C802 H807 1.083 . S
X803 C804 1.405 . A
C804 H808 1.083 . S
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