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