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succinic.cif
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137 lines (134 loc) · 10.3 KB
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data_image0
_chemical_formula_structural C32H48O32
_chemical_formula_sum "C32 H48 O32"
_cell_length_a 10.931783844844947
_cell_length_b 8.7402311
_cell_length_c 10.215574985432134
_cell_angle_alpha 90.0
_cell_angle_beta 91.70738140291206
_cell_angle_gamma 90.0
_space_group_name_H-M_alt "P 1"
_space_group_IT_number 1
loop_
_space_group_symop_operation_xyz
'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 0.0411415259323962 0.9324084748743086 0.4845419351531202 1.0000
C C2 1.0 0.4588676217073367 0.06758008378062222 0.015458064676907446 1.0000
C C3 1.0 0.041134859529558095 0.5675783046514639 0.23454663713813814 1.0000
C C4 1.0 0.45886540201271653 0.4324102540034668 0.2654631444251796 1.0000
C C5 1.0 0.1312125363390473 0.966423593765158 0.37929325957102633 1.0000
C C6 1.0 0.3687966113006856 0.033576406234842 0.12070674025900129 1.0000
C C7 1.0 0.13120560807970677 0.5335746271056837 0.1292881682407482 1.0000
C C8 1.0 0.3687943916060655 0.4664253728943163 0.37071182000727343 1.0000
C C9 1.0 0.04114152593239621 0.9324084748743086 0.9845419351531203 1.0000
C C10 1.0 0.4588676217073367 0.06758008378062222 0.5154580646769075 1.0000
C C11 1.0 0.041134859529558095 0.5675783046514639 0.7345466371381383 1.0000
C C12 1.0 0.45886540201271653 0.4324102540034668 0.7654631444251797 1.0000
C C13 1.0 0.1312125363390473 0.966423593765158 0.8792932595710264 1.0000
C C14 1.0 0.3687966113006856 0.033576406234842 0.6207067402590013 1.0000
C C15 1.0 0.13120560807970677 0.5335746271056837 0.6292881682407483 1.0000
C C16 1.0 0.3687943916060655 0.4664253728943163 0.8707118200072734 1.0000
C C17 1.0 0.5411415259323963 0.9324084748743086 0.4845419351531202 1.0000
C C18 1.0 0.9588676217073367 0.06758008378062222 0.015458064676907446 1.0000
C C19 1.0 0.5411348595295582 0.5675783046514639 0.2345466371381382 1.0000
C C20 1.0 0.9588654020127167 0.4324102540034668 0.26546314442517965 1.0000
C C21 1.0 0.6312125363390473 0.966423593765158 0.3792932595710264 1.0000
C C22 1.0 0.8687966113006855 0.033576406234842 0.12070674025900129 1.0000
C C23 1.0 0.6312056080797068 0.5335746271056837 0.12928816824074824 1.0000
C C24 1.0 0.8687943916060656 0.4664253728943163 0.37071182000727343 1.0000
C C25 1.0 0.5411415259323963 0.9324084748743086 0.9845419351531203 1.0000
C C26 1.0 0.9588676217073367 0.06758008378062222 0.5154580646769075 1.0000
C C27 1.0 0.5411348595295581 0.5675783046514639 0.7345466371381383 1.0000
C C28 1.0 0.9588654020127165 0.4324102540034668 0.7654631444251797 1.0000
C C29 1.0 0.6312125363390473 0.966423593765158 0.8792932595710264 1.0000
C C30 1.0 0.8687966113006858 0.033576406234842 0.6207067402590013 1.0000
C C31 1.0 0.6312056080797068 0.5335746271056837 0.6292881682407483 1.0000
C C32 1.0 0.8687943916060656 0.4664253728943163 0.8707118200072734 1.0000
H H1 1.0 0.4867262378034334 0.832605621835331 0.45146718007750025 1.0000
H H2 1.0 0.013274023738841269 0.16738293681959965 0.04854260148581747 1.0000
H H3 1.0 0.48672845749805355 0.6673925990355106 0.20146210032922815 1.0000
H H4 1.0 0.013271542187718734 0.3326074009644894 0.29853788791879354 1.0000
H H5 1.0 0.0933168810557454 0.8926269180685622 0.07150076594500875 1.0000
H H6 1.0 0.40669226658398755 0.10737308193143771 0.4284992338850189 1.0000
H H7 1.0 0.0933146613611253 0.6073713028022795 0.3215058456932809 1.0000
H H8 1.0 0.4066856001811494 0.39262869719772053 0.17850393587003688 1.0000
H H9 1.0 0.27483443608197317 0.8844120323088482 0.29664603913599896 1.0000
H H10 1.0 0.22516582546030156 0.11557652634608254 0.20336374242731883 1.0000
H H11 1.0 0.2748366557765933 0.6155747472169242 0.046640959387726805 1.0000
H H12 1.0 0.22517249186313967 0.38441381143800646 0.4533590404423009 1.0000
H H13 1.0 0.48672623780343344 0.832605621835331 0.9514671800775003 1.0000
H H14 1.0 0.013274023738841265 0.16738293681959965 0.5485426014858175 1.0000
H H15 1.0 0.48672845749805344 0.6673925990355106 0.7014621003292282 1.0000
H H16 1.0 0.013271542187718735 0.3326074009644894 0.7985378879187937 1.0000
H H17 1.0 0.0933168810557454 0.8926269180685622 0.5715007659450088 1.0000
H H18 1.0 0.40669226658398755 0.10737308193143771 0.9284992338850189 1.0000
H H19 1.0 0.0933146613611253 0.6073713028022795 0.8215058456932809 1.0000
H H20 1.0 0.4066856001811494 0.39262869719772053 0.678503935870037 1.0000
H H21 1.0 0.27483443608197317 0.8844120323088482 0.796646039135999 1.0000
H H22 1.0 0.2251658254603015 0.11557652634608254 0.7033637424273188 1.0000
H H23 1.0 0.2748366557765933 0.6155747472169242 0.5466409593877268 1.0000
H H24 1.0 0.22517249186313962 0.38441381143800646 0.9533590404423008 1.0000
H H25 1.0 0.9867262378034335 0.832605621835331 0.4514671800775003 1.0000
H H26 1.0 0.5132740237388413 0.16738293681959965 0.048542601485817474 1.0000
H H27 1.0 0.9867284574980536 0.6673925990355106 0.20146210032922815 1.0000
H H28 1.0 0.5132715421877188 0.3326074009644894 0.2985378879187935 1.0000
H H29 1.0 0.5933168810557454 0.8926269180685622 0.07150076594500875 1.0000
H H30 1.0 0.9066922665839875 0.10737308193143771 0.428499233885019 1.0000
H H31 1.0 0.5933146613611253 0.6073713028022795 0.3215058456932809 1.0000
H H32 1.0 0.9066856001811495 0.39262869719772053 0.17850393587003688 1.0000
H H33 1.0 0.7748344360819731 0.8844120323088482 0.29664603913599896 1.0000
H H34 1.0 0.7251658254603015 0.11557652634608254 0.20336374242731883 1.0000
H H35 1.0 0.7748366557765933 0.6155747472169242 0.046640959387726805 1.0000
H H36 1.0 0.7251724918631397 0.38441381143800646 0.4533590404423009 1.0000
H H37 1.0 0.9867262378034334 0.832605621835331 0.9514671800775003 1.0000
H H38 1.0 0.5132740237388413 0.16738293681959965 0.5485426014858175 1.0000
H H39 1.0 0.9867284574980535 0.6673925990355106 0.7014621003292282 1.0000
H H40 1.0 0.5132715421877189 0.3326074009644894 0.7985378879187937 1.0000
H H41 1.0 0.5933168810557454 0.8926269180685622 0.5715007659450088 1.0000
H H42 1.0 0.9066922665839875 0.10737308193143771 0.9284992338850189 1.0000
H H43 1.0 0.5933146613611253 0.6073713028022795 0.8215058456932809 1.0000
H H44 1.0 0.9066856001811493 0.39262869719772053 0.6785039358700369 1.0000
H H45 1.0 0.7748344360819731 0.8844120323088482 0.796646039135999 1.0000
H H46 1.0 0.7251658254603015 0.11557652634608254 0.7033637424273189 1.0000
H H47 1.0 0.7748366557765933 0.6155747472169242 0.5466409593877268 1.0000
H H48 1.0 0.7251724918631397 0.38441381143800646 0.9533590404423008 1.0000
O O1 1.0 0.12528373982367988 0.08112663634260198 0.3080907612855948 1.0000
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O O3 1.0 0.1252862213748024 0.418863701441487 0.05809547485261873 1.0000
O O4 1.0 0.37472318812143296 0.5811248572134436 0.441914318292705 1.0000
O O5 1.0 0.21652982318563868 0.8603051182479603 0.37029380284769714 1.0000
O O6 1.0 0.2834701765001335 0.13968344040697048 0.12970618540032447 1.0000
O O7 1.0 0.21653204288025882 0.6396816612778121 0.12028872309942502 1.0000
O O8 1.0 0.2834679568055134 0.3603068973771186 0.3797112651485966 1.0000
O O9 1.0 0.12528373982367988 0.08112663634260198 0.8080907612855948 1.0000
O O10 1.0 0.374725407816053 0.9188619223123287 0.691909238544433 1.0000
O O11 1.0 0.1252862213748024 0.418863701441487 0.5580954748526188 1.0000
O O12 1.0 0.3747231881214329 0.5811248572134436 0.941914318292705 1.0000
O O13 1.0 0.21652982318563874 0.8603051182479603 0.8702938028476972 1.0000
O O14 1.0 0.2834701765001335 0.13968344040697048 0.6297061854003245 1.0000
O O15 1.0 0.21653204288025882 0.6396816612778121 0.6202887230994251 1.0000
O O16 1.0 0.2834679568055134 0.3603068973771186 0.8797112651485968 1.0000
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O O18 1.0 0.874725407816053 0.9188619223123287 0.1919092385444329 1.0000
O O19 1.0 0.6252862213748024 0.418863701441487 0.058095474852618734 1.0000
O O20 1.0 0.8747231881214329 0.5811248572134436 0.441914318292705 1.0000
O O21 1.0 0.7165298231856388 0.8603051182479603 0.3702938028476972 1.0000
O O22 1.0 0.7834701765001335 0.13968344040697048 0.12970618540032447 1.0000
O O23 1.0 0.7165320428802588 0.6396816612778121 0.12028872309942505 1.0000
O O24 1.0 0.7834679568055134 0.3603068973771186 0.3797112651485966 1.0000
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O O26 1.0 0.8747254078160532 0.9188619223123287 0.691909238544433 1.0000
O O27 1.0 0.6252862213748025 0.418863701441487 0.5580954748526188 1.0000
O O28 1.0 0.8747231881214331 0.5811248572134436 0.941914318292705 1.0000
O O29 1.0 0.7165298231856387 0.8603051182479603 0.8702938028476972 1.0000
O O30 1.0 0.7834701765001335 0.13968344040697048 0.6297061854003245 1.0000
O O31 1.0 0.7165320428802588 0.6396816612778121 0.6202887230994251 1.0000
O O32 1.0 0.7834679568055136 0.3603068973771186 0.8797112651485965 1.0000