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| data_image0 | |
| _chemical_formula_structural OC4OC4OC4OC5O2COCOCOC5OC4OC4OC4OCOCOCOAl4OHOHOHOHC2HC5HC5HC5HC5HC5HC5HC5HC5HC2HC2HC2H33 | |
| _chemical_formula_sum "O20 C88 Al4 H48" | |
| _cell_length_a 30.779 | |
| _cell_length_b 6.6323 | |
| _cell_length_c 15.589 | |
| _cell_angle_alpha 90 | |
| _cell_angle_beta 90 | |
| _cell_angle_gamma 90 | |
| _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 | |
| O O1 1.0 0.20590 0.34840 0.09560 1.0000 | |
| C C1 1.0 0.17159 0.39543 0.26965 1.0000 | |
| C C2 1.0 0.14561 0.38868 0.34163 1.0000 | |
| C C3 1.0 0.09895 0.61376 0.27998 1.0000 | |
| C C4 1.0 0.12493 0.62051 0.20801 1.0000 | |
| O O2 1.0 0.70590 0.84840 0.09560 1.0000 | |
| C C5 1.0 0.67159 0.89543 0.26965 1.0000 | |
| C C6 1.0 0.64561 0.88868 0.34163 1.0000 | |
| C C7 1.0 0.59895 0.11376 0.27998 1.0000 | |
| C C8 1.0 0.62493 0.12051 0.20801 1.0000 | |
| O O3 1.0 0.79410 0.65160 0.09560 1.0000 | |
| C C9 1.0 0.82841 0.60457 0.26965 1.0000 | |
| C C10 1.0 0.85439 0.61132 0.34163 1.0000 | |
| C C11 1.0 0.90105 0.38624 0.27998 1.0000 | |
| C C12 1.0 0.87507 0.37949 0.20801 1.0000 | |
| O O4 1.0 0.29410 0.15160 0.09560 1.0000 | |
| C C13 1.0 0.33875 0.98866 0.20284 1.0000 | |
| C C14 1.0 0.32841 0.10457 0.26965 1.0000 | |
| C C15 1.0 0.35439 0.11132 0.34163 1.0000 | |
| C C16 1.0 0.40105 0.88624 0.27998 1.0000 | |
| C C17 1.0 0.37507 0.87949 0.20801 1.0000 | |
| O O5 1.0 0.79410 0.34840 0.90440 1.0000 | |
| O O6 1.0 0.29410 0.84840 0.90440 1.0000 | |
| C C18 1.0 0.33875 0.01134 0.79716 1.0000 | |
| O O7 1.0 0.20590 0.65160 0.90440 1.0000 | |
| C C19 1.0 0.16125 0.48866 0.79716 1.0000 | |
| O O8 1.0 0.70590 0.15160 0.90440 1.0000 | |
| C C20 1.0 0.66125 0.98866 0.79716 1.0000 | |
| O O9 1.0 0.79410 0.65160 0.90440 1.0000 | |
| C C21 1.0 0.83875 0.48866 0.79716 1.0000 | |
| C C22 1.0 0.82841 0.60457 0.73035 1.0000 | |
| C C23 1.0 0.85439 0.61132 0.65837 1.0000 | |
| C C24 1.0 0.90105 0.38624 0.72002 1.0000 | |
| C C25 1.0 0.87507 0.37949 0.79199 1.0000 | |
| O O10 1.0 0.29410 0.15160 0.90440 1.0000 | |
| C C26 1.0 0.32841 0.10457 0.73035 1.0000 | |
| C C27 1.0 0.35439 0.11132 0.65837 1.0000 | |
| C C28 1.0 0.40105 0.88624 0.72002 1.0000 | |
| C C29 1.0 0.37507 0.87949 0.79199 1.0000 | |
| O O11 1.0 0.20590 0.34840 0.90440 1.0000 | |
| C C30 1.0 0.17159 0.39543 0.73035 1.0000 | |
| C C31 1.0 0.14561 0.38868 0.65837 1.0000 | |
| C C32 1.0 0.09895 0.61376 0.72002 1.0000 | |
| C C33 1.0 0.12493 0.62051 0.79199 1.0000 | |
| O O12 1.0 0.70590 0.84840 0.90440 1.0000 | |
| C C34 1.0 0.67159 0.89543 0.73035 1.0000 | |
| C C35 1.0 0.64561 0.88868 0.65837 1.0000 | |
| C C36 1.0 0.59895 0.11376 0.72002 1.0000 | |
| C C37 1.0 0.62493 0.12051 0.79199 1.0000 | |
| O O13 1.0 0.20590 0.65160 0.09560 1.0000 | |
| C C38 1.0 0.16125 0.48866 0.20284 1.0000 | |
| O O14 1.0 0.70590 0.15160 0.09560 1.0000 | |
| C C39 1.0 0.66125 0.98866 0.20284 1.0000 | |
| O O15 1.0 0.79410 0.34840 0.09560 1.0000 | |
| C C40 1.0 0.83875 0.51134 0.20284 1.0000 | |
| O O16 1.0 0.29410 0.84840 0.09560 1.0000 | |
| Al Al1 1.0 0.25000 0.25000 0.00000 1.0000 | |
| Al Al2 1.0 0.75000 0.75000 0.00000 1.0000 | |
| Al Al3 1.0 0.75000 0.25000 0.00000 1.0000 | |
| Al Al4 1.0 0.25000 0.75000 0.00000 1.0000 | |
| O O17 1.0 0.28370 0.50000 0.00000 1.0000 | |
| H H1 1.0 0.31560 0.50000 0.00000 1.0000 | |
| O O18 1.0 0.78370 0.00000 0.00000 1.0000 | |
| H H2 1.0 0.81560 0.00000 0.00000 1.0000 | |
| O O19 1.0 0.71630 0.50000 0.00000 1.0000 | |
| H H3 1.0 0.68440 0.50000 0.00000 1.0000 | |
| O O20 1.0 0.21630 0.00000 0.00000 1.0000 | |
| H H4 1.0 0.18440 0.00000 0.00000 1.0000 | |
| C C41 1.0 0.19440 0.50000 0.12230 1.0000 | |
| C C42 1.0 0.02490 0.50000 0.33930 1.0000 | |
| H H5 1.0 0.04160 0.50000 0.28920 1.0000 | |
| C C43 1.0 0.09010 0.50000 0.42570 1.0000 | |
| C C44 1.0 0.04410 0.50000 0.42130 1.0000 | |
| C C45 1.0 0.10929 0.50000 0.34679 1.0000 | |
| C C46 1.0 0.69440 0.00000 0.12230 1.0000 | |
| C C47 1.0 0.52490 0.00000 0.33930 1.0000 | |
| H H6 1.0 0.54160 0.00000 0.28920 1.0000 | |
| C C48 1.0 0.59010 0.00000 0.42570 1.0000 | |
| C C49 1.0 0.54410 0.00000 0.42130 1.0000 | |
| C C50 1.0 0.60929 0.00000 0.34679 1.0000 | |
| C C51 1.0 0.80560 0.50000 0.12230 1.0000 | |
| C C52 1.0 0.97510 0.50000 0.33930 1.0000 | |
| H H7 1.0 0.95840 0.50000 0.28920 1.0000 | |
| C C53 1.0 0.90990 0.50000 0.42570 1.0000 | |
| C C54 1.0 0.95590 0.50000 0.42130 1.0000 | |
| C C55 1.0 0.89071 0.50000 0.34679 1.0000 | |
| C C56 1.0 0.30560 0.00000 0.12230 1.0000 | |
| C C57 1.0 0.47510 0.00000 0.33930 1.0000 | |
| H H8 1.0 0.45840 0.00000 0.28920 1.0000 | |
| C C58 1.0 0.40990 0.00000 0.42570 1.0000 | |
| C C59 1.0 0.45590 0.00000 0.42130 1.0000 | |
| C C60 1.0 0.39071 0.00000 0.34679 1.0000 | |
| C C61 1.0 0.80560 0.50000 0.87770 1.0000 | |
| C C62 1.0 0.97510 0.50000 0.66070 1.0000 | |
| H H9 1.0 0.95840 0.50000 0.71080 1.0000 | |
| C C63 1.0 0.90990 0.50000 0.57430 1.0000 | |
| C C64 1.0 0.95590 0.50000 0.57870 1.0000 | |
| C C65 1.0 0.89071 0.50000 0.65321 1.0000 | |
| C C66 1.0 0.30560 0.00000 0.87770 1.0000 | |
| C C67 1.0 0.47510 0.00000 0.66070 1.0000 | |
| H H10 1.0 0.45840 0.00000 0.71080 1.0000 | |
| C C68 1.0 0.40990 0.00000 0.57430 1.0000 | |
| C C69 1.0 0.45590 0.00000 0.57870 1.0000 | |
| C C70 1.0 0.39071 0.00000 0.65321 1.0000 | |
| C C71 1.0 0.19440 0.50000 0.87770 1.0000 | |
| C C72 1.0 0.02490 0.50000 0.66070 1.0000 | |
| H H11 1.0 0.04160 0.50000 0.71080 1.0000 | |
| C C73 1.0 0.09010 0.50000 0.57430 1.0000 | |
| C C74 1.0 0.04410 0.50000 0.57870 1.0000 | |
| C C75 1.0 0.10929 0.50000 0.65321 1.0000 | |
| C C76 1.0 0.69440 0.00000 0.87770 1.0000 | |
| C C77 1.0 0.52490 0.00000 0.66070 1.0000 | |
| H H12 1.0 0.54160 0.00000 0.71080 1.0000 | |
| C C78 1.0 0.59010 0.00000 0.57430 1.0000 | |
| C C79 1.0 0.54410 0.00000 0.57870 1.0000 | |
| C C80 1.0 0.60929 0.00000 0.65321 1.0000 | |
| C C81 1.0 0.02240 0.50000 0.50000 1.0000 | |
| C C82 1.0 0.11390 0.50000 0.50000 1.0000 | |
| H H13 1.0 0.14480 0.50000 0.50000 1.0000 | |
| C C83 1.0 0.52240 0.00000 0.50000 1.0000 | |
| C C84 1.0 0.61390 0.00000 0.50000 1.0000 | |
| H H14 1.0 0.64480 0.00000 0.50000 1.0000 | |
| C C85 1.0 0.97760 0.50000 0.50000 1.0000 | |
| C C86 1.0 0.88610 0.50000 0.50000 1.0000 | |
| H H15 1.0 0.85520 0.50000 0.50000 1.0000 | |
| C C87 1.0 0.47760 0.00000 0.50000 1.0000 | |
| C C88 1.0 0.38610 0.00000 0.50000 1.0000 | |
| H H16 1.0 0.35520 0.00000 0.50000 1.0000 | |
| H H17 1.0 0.70417 0.81367 0.26919 1.0000 | |
| H H18 1.0 0.65486 0.78752 0.39786 1.0000 | |
| H H19 1.0 0.56789 0.20721 0.28279 1.0000 | |
| H H20 1.0 0.61712 0.23049 0.15396 1.0000 | |
| H H21 1.0 0.20417 0.31367 0.26919 1.0000 | |
| H H22 1.0 0.15486 0.28752 0.39786 1.0000 | |
| H H23 1.0 0.06789 0.70721 0.28279 1.0000 | |
| H H24 1.0 0.11712 0.73049 0.15396 1.0000 | |
| H H25 1.0 0.79583 0.68633 0.26919 1.0000 | |
| H H26 1.0 0.84514 0.71248 0.39786 1.0000 | |
| H H27 1.0 0.93211 0.29279 0.28279 1.0000 | |
| H H28 1.0 0.88288 0.26951 0.15396 1.0000 | |
| H H29 1.0 0.29765 0.20023 0.26786 1.0000 | |
| H H30 1.0 0.34514 0.21248 0.39786 1.0000 | |
| H H31 1.0 0.43211 0.79279 0.28279 1.0000 | |
| H H32 1.0 0.38509 0.77836 0.15229 1.0000 | |
| H H33 1.0 0.79765 0.70023 0.73214 1.0000 | |
| H H34 1.0 0.84514 0.71248 0.60214 1.0000 | |
| H H35 1.0 0.93211 0.29279 0.71721 1.0000 | |
| H H36 1.0 0.88509 0.27836 0.84771 1.0000 | |
| H H37 1.0 0.29583 0.18633 0.73081 1.0000 | |
| H H38 1.0 0.34514 0.21248 0.60214 1.0000 | |
| H H39 1.0 0.43211 0.79279 0.71721 1.0000 | |
| H H40 1.0 0.38288 0.76951 0.84604 1.0000 | |
| H H41 1.0 0.20417 0.31367 0.73081 1.0000 | |
| H H42 1.0 0.15486 0.28752 0.60214 1.0000 | |
| H H43 1.0 0.06789 0.70721 0.71721 1.0000 | |
| H H44 1.0 0.11712 0.73049 0.84604 1.0000 | |
| H H45 1.0 0.70417 0.81367 0.73081 1.0000 | |
| H H46 1.0 0.65486 0.78752 0.60214 1.0000 | |
| H H47 1.0 0.56789 0.20721 0.71721 1.0000 | |
| H H48 1.0 0.61712 0.23049 0.84604 1.0000 | |