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Copy pathMesitylene_guest_containing_structure.cif
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Mesitylene_guest_containing_structure.cif
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data_image0
_chemical_formula_structural C5HC3HCH10C4HCHCH2C4HCHCH2C4HCHCH2B3O5B3O
_chemical_formula_sum "C27 H24 B6 O6"
_cell_length_a 15.2337
_cell_length_b 15.2262
_cell_length_c 9.99378
_cell_angle_alpha 90.0062
_cell_angle_beta 90.0047
_cell_angle_gamma 57.9658
_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 0.12070 0.79135 0.48342 1.0000
C C2 1.0 0.11885 0.95029 0.48638 1.0000
C C3 1.0 0.06608 0.89890 0.48100 1.0000
C C4 1.0 0.07948 0.75121 0.47921 1.0000
C C5 1.0 0.07618 0.03430 0.48449 1.0000
H H1 1.0 0.98220 0.94278 0.47491 1.0000
C C6 1.0 0.22808 0.73517 0.49122 1.0000
C C7 1.0 0.28085 0.78656 0.49660 1.0000
C C8 1.0 0.22622 0.89411 0.49418 1.0000
H H2 1.0 0.27075 0.65116 0.49311 1.0000
C C9 1.0 0.36473 0.74267 0.50269 1.0000
H H3 1.0 0.26745 0.93424 0.49838 1.0000
H H4 1.0 0.39702 0.69277 0.41527 1.0000
H H5 1.0 0.39204 0.79581 0.50599 1.0000
H H6 1.0 0.38932 0.69537 0.59292 1.0000
H H7 1.0 0.03498 0.77141 0.38679 1.0000
H H8 1.0 0.13482 0.66791 0.48217 1.0000
H H9 1.0 0.02726 0.77401 0.56444 1.0000
H H10 1.0 0.02388 0.06471 0.56987 1.0000
H H11 1.0 0.13024 0.06040 0.48948 1.0000
H H12 1.0 0.03159 0.06211 0.39222 1.0000
C C10 1.0 0.73057 0.71833 0.50409 1.0000
C C11 1.0 0.62253 0.78087 0.50617 1.0000
C C12 1.0 0.78779 0.76604 0.50327 1.0000
C C13 1.0 0.57353 0.88768 0.50687 1.0000
H H13 1.0 0.57735 0.74475 0.50702 1.0000
C C14 1.0 0.73881 0.87282 0.50413 1.0000
H H14 1.0 0.87172 0.71789 0.50179 1.0000
C C15 1.0 0.63078 0.93536 0.50568 1.0000
H H15 1.0 0.48960 0.93585 0.50821 1.0000
H H16 1.0 0.78395 0.90898 0.50335 1.0000
C C16 1.0 0.73535 0.37870 0.50276 1.0000
C C17 1.0 0.78981 0.27036 0.50172 1.0000
C C18 1.0 0.62707 0.43332 0.50471 1.0000
C C19 1.0 0.73779 0.21848 0.50248 1.0000
H H17 1.0 0.87384 0.22708 0.50026 1.0000
C C20 1.0 0.57506 0.38146 0.50526 1.0000
H H18 1.0 0.58398 0.51739 0.50566 1.0000
C C21 1.0 0.62949 0.27312 0.50409 1.0000
H H19 1.0 0.78092 0.13440 0.50167 1.0000
H H20 1.0 0.49103 0.42470 0.50660 1.0000
C C22 1.0 0.07303 0.37740 0.49674 1.0000
C C23 1.0 0.12053 0.43482 0.49704 1.0000
C C24 1.0 0.13569 0.26931 0.49689 1.0000
C C25 1.0 0.22727 0.38597 0.49812 1.0000
H H21 1.0 0.07226 0.51879 0.49669 1.0000
C C26 1.0 0.24241 0.22047 0.49800 1.0000
H H22 1.0 0.09971 0.22400 0.49641 1.0000
C C27 1.0 0.28993 0.27788 0.49896 1.0000
H H23 1.0 0.26322 0.43131 0.49860 1.0000
H H24 1.0 0.29066 0.13651 0.49838 1.0000
B B1 1.0 0.95325 0.43487 0.49787 1.0000
B B2 1.0 0.78878 0.59844 0.50218 1.0000
B B3 1.0 0.79328 0.43727 0.50158 1.0000
O O1 1.0 0.89593 0.54205 0.49915 1.0000
O O2 1.0 0.90062 0.38351 0.49880 1.0000
O O3 1.0 0.73853 0.54476 0.50330 1.0000
O O4 1.0 0.62457 0.10786 0.50525 1.0000
O O5 1.0 0.46613 0.11253 0.50334 1.0000
B B4 1.0 0.57324 0.05520 0.50499 1.0000
B B5 1.0 0.40976 0.21975 0.50156 1.0000
B B6 1.0 0.57084 0.21527 0.50404 1.0000
O O6 1.0 0.46339 0.27005 0.50233 1.0000