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Running
| data_SABVOH_manual | |
| _audit_creation_date 2014-07-02 | |
| _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 17.1290 | |
| _cell_length_b 6.6284 | |
| _cell_length_c 12.1816 | |
| _cell_angle_alpha 90.0000 | |
| _cell_angle_beta 90.0000 | |
| _cell_angle_gamma 90.0000 | |
| 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 | |
| O1 O 0.08295 0.92756 0.08189 0.00000 Uiso 1.00 | |
| O2 O 0.43312 0.92799 0.39387 0.00000 Uiso 1.00 | |
| C3 C 0.22872 0.93670 0.19502 0.00000 Uiso 1.00 | |
| C4 C 0.29944 0.93681 0.25417 0.00000 Uiso 1.00 | |
| H5 H 0.20344 0.07928 0.17100 0.00000 Uiso 1.00 | |
| H6 H 0.32573 0.07955 0.27542 0.00000 Uiso 1.00 | |
| O7 O 0.41958 0.08310 0.57835 0.00000 Uiso 1.00 | |
| O8 O 0.07025 0.08486 0.89497 0.00000 Uiso 1.00 | |
| C9 C 0.27318 0.07140 0.69256 0.00000 Uiso 1.00 | |
| C10 C 0.20192 0.07178 0.75098 0.00000 Uiso 1.00 | |
| H11 H 0.29906 0.92886 0.67006 0.00000 Uiso 1.00 | |
| H12 H 0.17610 0.92868 0.77357 0.00000 Uiso 1.00 | |
| O13 O 0.91868 0.42746 0.91654 0.00000 Uiso 1.00 | |
| O14 O 0.56964 0.42801 0.60310 0.00000 Uiso 1.00 | |
| C15 C 0.77142 0.43670 0.80673 0.00000 Uiso 1.00 | |
| C16 C 0.70082 0.43685 0.74719 0.00000 Uiso 1.00 | |
| H17 H 0.79674 0.57957 0.83025 0.00000 Uiso 1.00 | |
| H18 H 0.67486 0.57972 0.72493 0.00000 Uiso 1.00 | |
| O19 O 0.58352 0.58315 0.41688 0.00000 Uiso 1.00 | |
| O20 O 0.93250 0.58439 0.09914 0.00000 Uiso 1.00 | |
| C21 C 0.72987 0.57114 0.30225 0.00000 Uiso 1.00 | |
| C22 C 0.80087 0.57158 0.24361 0.00000 Uiso 1.00 | |
| H23 H 0.70477 0.42860 0.32652 0.00000 Uiso 1.00 | |
| H24 H 0.82731 0.42877 0.22221 0.00000 Uiso 1.00 | |
| O25 O 0.91829 0.08423 0.91904 0.00000 Uiso 1.00 | |
| O26 O 0.57171 0.08591 0.59858 0.00000 Uiso 1.00 | |
| C27 C 0.77155 0.07344 0.80614 0.00000 Uiso 1.00 | |
| C28 C 0.70097 0.07362 0.74645 0.00000 Uiso 1.00 | |
| H29 H 0.79709 0.93047 0.82929 0.00000 Uiso 1.00 | |
| H30 H 0.67514 0.93071 0.72384 0.00000 Uiso 1.00 | |
| O31 O 0.58293 0.92635 0.41246 0.00000 Uiso 1.00 | |
| O32 O 0.93337 0.92749 0.10242 0.00000 Uiso 1.00 | |
| C33 C 0.72994 0.93450 0.30253 0.00000 Uiso 1.00 | |
| C34 C 0.80090 0.93487 0.24420 0.00000 Uiso 1.00 | |
| H35 H 0.70489 0.07746 0.32704 0.00000 Uiso 1.00 | |
| H36 H 0.82734 0.07745 0.22321 0.00000 Uiso 1.00 | |
| O37 O 0.08348 0.58500 0.07900 0.00000 Uiso 1.00 | |
| O38 O 0.43136 0.58522 0.39797 0.00000 Uiso 1.00 | |
| C39 C 0.22857 0.57340 0.19548 0.00000 Uiso 1.00 | |
| C40 C 0.29926 0.57338 0.25488 0.00000 Uiso 1.00 | |
| H41 H 0.20314 0.43077 0.17175 0.00000 Uiso 1.00 | |
| H42 H 0.32534 0.43037 0.27655 0.00000 Uiso 1.00 | |
| O43 O 0.41998 0.42618 0.58233 0.00000 Uiso 1.00 | |
| O44 O 0.06916 0.42744 0.89141 0.00000 Uiso 1.00 | |
| C45 C 0.27313 0.43452 0.69225 0.00000 Uiso 1.00 | |
| C46 C 0.20191 0.43507 0.75039 0.00000 Uiso 1.00 | |
| H47 H 0.29897 0.57742 0.66955 0.00000 Uiso 1.00 | |
| H48 H 0.17617 0.57802 0.77264 0.00000 Uiso 1.00 | |
| Al49 Al 0.00184 0.00815 -0.00109 0.00000 Uiso 1.00 | |
| Al50 Al 0.50246 0.00700 0.49631 0.00000 Uiso 1.00 | |
| Al51 Al 0.00180 0.50804 -0.00372 0.00000 Uiso 1.00 | |
| Al52 Al 0.50149 0.50826 0.49995 0.00000 Uiso 1.00 | |
| O53 O 0.00033 0.75904 0.93824 0.00000 Uiso 1.00 | |
| C54 C 0.40499 0.75581 0.36276 0.00000 Uiso 1.00 | |
| C55 C 0.11410 0.75578 0.10647 0.00000 Uiso 1.00 | |
| C56 C 0.33504 0.75518 0.28738 0.00000 Uiso 1.00 | |
| C57 C 0.19073 0.75512 0.16757 0.00000 Uiso 1.00 | |
| O58 O 0.50752 0.25915 0.43997 0.00000 Uiso 1.00 | |
| C59 C 0.09648 0.25525 0.85941 0.00000 Uiso 1.00 | |
| C60 C 0.38857 0.25366 0.60574 0.00000 Uiso 1.00 | |
| C61 C 0.16579 0.25390 0.78301 0.00000 Uiso 1.00 | |
| C62 C 0.31116 0.25317 0.66510 0.00000 Uiso 1.00 | |
| O63 O 0.00901 0.25908 0.05589 0.00000 Uiso 1.00 | |
| C64 C 0.59727 0.25599 0.63482 0.00000 Uiso 1.00 | |
| C65 C 0.88710 0.25546 0.89295 0.00000 Uiso 1.00 | |
| C66 C 0.66547 0.25545 0.71300 0.00000 Uiso 1.00 | |
| C67 C 0.80956 0.25497 0.83393 0.00000 Uiso 1.00 | |
| O68 O 0.50121 0.75932 0.55804 0.00000 Uiso 1.00 | |
| C69 C 0.90602 0.75505 0.13439 0.00000 Uiso 1.00 | |
| C70 C 0.61417 0.75373 0.38894 0.00000 Uiso 1.00 | |
| C71 C 0.83658 0.75367 0.21089 0.00000 Uiso 1.00 | |
| C72 C 0.69136 0.75312 0.32891 0.00000 Uiso 1.00 | |
| H73 H 0.51416 0.26019 0.36979 0.00000 Uiso 1.00 | |
| H74 H 0.50215 0.76047 0.62887 0.00000 Uiso 1.00 | |
| H75 H 0.01841 0.26004 0.12543 0.00000 Uiso 1.00 | |
| H76 H -0.00035 0.76007 0.86745 0.00000 Uiso 1.00 | |
| loop_ | |
| _geom_bond_atom_site_label_1 | |
| _geom_bond_atom_site_label_2 | |
| _geom_bond_distance | |
| _geom_bond_site_symmetry_2 | |
| _ccdc_geom_bond_type | |
| O1 C55 1.293 . A | |
| O1 Al49 1.799 1_565 A | |
| O2 C54 1.295 . A | |
| O2 Al50 1.801 1_565 A | |
| C3 C4 1.409 . A | |
| C3 C57 1.409 . A | |
| C3 H5 1.080 1_565 A | |
| C4 C56 1.409 . A | |
| C4 H6 1.079 1_565 A | |
| H5 C3 1.080 1_545 A | |
| H6 C4 1.079 1_545 A | |
| O7 Al50 1.808 . S | |
| O7 C60 1.293 . A | |
| O8 C59 1.290 . A | |
| O8 Al49 1.799 1_556 A | |
| C9 C10 1.413 . A | |
| C9 C62 1.410 . A | |
| C9 H11 1.079 1_545 A | |
| C10 C61 1.412 . A | |
| C10 H12 1.082 1_545 A | |
| H11 C9 1.079 1_565 A | |
| H12 C10 1.082 1_565 A | |
| O13 C65 1.294 . A | |
| O13 Al51 1.804 1_656 A | |
| O14 C64 1.294 . A | |
| O14 Al52 1.796 . S | |
| C15 C16 1.410 . A | |
| C15 C67 1.410 . A | |
| C15 H17 1.080 . S | |
| C16 C66 1.409 . A | |
| C16 H18 1.081 . S | |
| O19 Al52 1.801 . S | |
| O19 C70 1.292 . A | |
| O20 C69 1.292 . A | |
| O20 Al51 1.799 1_655 A | |
| C21 C22 1.410 . A | |
| C21 C72 1.413 . A | |
| C21 H23 1.079 . S | |
| C22 C71 1.411 . A | |
| C22 H24 1.081 . S | |
| O25 C65 1.294 . A | |
| O25 Al49 1.803 1_656 S | |
| O26 C64 1.287 . A | |
| O26 Al50 1.798 . S | |
| C27 C28 1.411 . A | |
| C27 C67 1.409 . A | |
| C27 H29 1.081 1_545 A | |
| C28 C66 1.410 . A | |
| C28 H30 1.081 1_545 A | |
| H29 C27 1.081 1_565 A | |
| H30 C28 1.081 1_565 A | |
| O31 C70 1.295 . A | |
| O31 Al50 1.797 1_565 S | |
| O32 C69 1.295 . A | |
| O32 Al49 1.803 1_665 S | |
| C33 C34 1.408 . A | |
| C33 C72 1.409 . A | |
| C33 H35 1.082 1_565 A | |
| C34 C71 1.407 . A | |
| C34 H36 1.079 1_565 A | |
| H35 C33 1.082 1_545 A | |
| H36 C34 1.079 1_545 A | |
| O37 Al51 1.798 . S | |
| O37 C55 1.292 . A | |
| O38 C54 1.291 . A | |
| O38 Al52 1.802 . S | |
| C39 C40 1.411 . A | |
| C39 C57 1.409 . A | |
| C39 H41 1.080 . S | |
| C40 C56 1.409 . A | |
| C40 H42 1.081 . S | |
| O43 Al52 1.803 . S | |
| O43 C60 1.296 . A | |
| O44 C59 1.294 . A | |
| O44 Al51 1.802 1_556 S | |
| C45 C46 1.411 . A | |
| C45 C62 1.407 . A | |
| C45 H47 1.081 . S | |
| C46 C61 1.408 . A | |
| C46 H48 1.080 . S | |
| Al49 O63 1.806 . S | |
| Al49 O1 1.799 1_545 A | |
| Al49 O8 1.799 1_554 A | |
| Al49 O25 1.803 1_454 S | |
| Al49 O32 1.803 1_445 S | |
| Al49 O53 1.809 1_544 A | |
| Al50 O58 1.809 . S | |
| Al50 O2 1.801 1_545 A | |
| Al50 O31 1.797 1_545 S | |
| Al50 O68 1.806 1_545 A | |
| Al51 O63 1.807 . S | |
| Al51 O13 1.804 1_454 A | |
| Al51 O20 1.799 1_455 A | |
| Al51 O44 1.802 1_554 S | |
| Al51 O53 1.808 1_554 A | |
| Al52 O68 1.808 . S | |
| Al52 O58 1.809 . S | |
| O53 H76 0.862 . S | |
| O53 Al49 1.809 1_566 A | |
| O53 Al51 1.808 1_556 A | |
| C54 C56 1.510 . S | |
| C55 C57 1.509 . S | |
| O58 H73 0.862 . S | |
| C59 C61 1.509 . S | |
| C60 C62 1.510 . S | |
| O63 H75 0.862 . S | |
| C64 C66 1.507 . S | |
| C65 C67 1.510 . S | |
| O68 H74 0.863 . S | |
| O68 Al50 1.806 1_565 A | |
| C69 C71 1.511 . S | |
| C70 C72 1.511 . S | |