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#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/02/7100288.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7100288
loop_
_publ_author_name
'Mitsuo Kira'
'Takashi Abe'
'Takeaki Iwamoto'
'Chizuko Kabuto'
_publ_section_title
;
A Missing Group-14 Element Trimetallaallene.
2-Germadisilaallene
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509878e
_journal_year                    2005
_chemical_formula_moiety         'C32 H80 Ge Si10 '
_chemical_formula_sum            'C32 H80 Ge Si10'
_chemical_formula_weight         818.45
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.588(7)
_cell_angle_beta                 87.156(8)
_cell_angle_gamma                71.628(7)
_cell_formula_units_Z            2
_cell_length_a                   11.683(3)
_cell_length_b                   12.214(3)
_cell_length_c                   18.607(4)
_cell_measurement_temperature    93.0(2)
_cell_volume                     2414.8(9)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.126
_cod_original_formula_sum        'C32 H80 Ge Si10 '
_cod_database_code               7100288
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1A Ge 0.85486(2) 0.29192(2) 0.255748(13) 0.01816(7) Uani 0.9499(8) 1 d PU . .
Ge1B Ge 0.8223(5) 0.2110(5) 0.2791(3) 0.0224(14) Uani 0.0384(8) 1 d PU . .
Ge1C Ge 0.7707(17) 0.3473(18) 0.2117(11) 0.022(2) Uani 0.0116(6) 1 d PU . .
Si1 Si 0.69112(5) 0.37281(5) 0.31373(3) 0.01417(11) Uani 1 1 d U . .
Si2 Si 0.88427(5) 0.18358(5) 0.17370(3) 0.01345(11) Uani 1 1 d U . .
Si3 Si 0.65753(5) 0.64256(5) 0.24898(3) 0.02029(12) Uani 1 1 d . . .
Si4 Si 0.82033(5) 0.50874(6) 0.39735(4) 0.02395(13) Uani 1 1 d . . .
Si5 Si 0.44050(5) 0.31864(5) 0.34458(3) 0.01769(12) Uani 1 1 d . . .
Si6 Si 0.66932(5) 0.15793(5) 0.44959(3) 0.02013(12) Uani 1 1 d . . .
Si7 Si 1.16359(5) 0.14268(5) 0.19592(3) 0.01793(12) Uani 1 1 d . . .
Si8 Si 1.06610(5) -0.07725(5) 0.23810(3) 0.01831(12) Uani 1 1 d . . .
Si9 Si 0.82469(5) 0.35579(5) 0.00326(3) 0.01611(11) Uani 1 1 d . . .
Si10 Si 0.67641(5) 0.18010(5) 0.07708(3) 0.01648(11) Uani 1 1 d . . .
C1 C 0.68695(17) 0.51381(17) 0.33956(11) 0.0160(4) Uani 1 1 d . . .
C2 C 0.56970(18) 0.53139(18) 0.38590(11) 0.0175(4) Uani 1 1 d . . .
H1 H 0.5716 0.5812 0.4193 0.021 Uiso 1 1 calc R . .
H2 H 0.4979 0.5742 0.3512 0.021 Uiso 1 1 calc R . .
C3 C 0.56003(18) 0.40909(18) 0.43322(11) 0.0178(4) Uani 1 1 d . . .
H3 H 0.4775 0.4203 0.4520 0.021 Uiso 1 1 calc R . .
H4 H 0.6175 0.3773 0.4771 0.021 Uiso 1 1 calc R . .
C4 C 0.58819(17) 0.31533(17) 0.38628(10) 0.0155(4) Uani 1 1 d . . .
C5 C 1.04364(17) 0.08011(16) 0.17245(11) 0.0144(4) Uani 1 1 d . . .
C6 C 1.05270(17) 0.07700(18) 0.08862(11) 0.0168(4) Uani 1 1 d . . .
H5 H 1.0878 0.1392 0.0595 0.020 Uiso 1 1 calc R . .
H6 H 1.1071 -0.0023 0.0861 0.020 Uiso 1 1 calc R . .
C7 C 0.92761(17) 0.09958(17) 0.05364(11) 0.0164(4) Uani 1 1 d . . .
H7 H 0.9040 0.0257 0.0716 0.020 Uiso 1 1 calc R . .
H8 H 0.9321 0.1184 -0.0016 0.020 Uiso 1 1 calc R . .
C8 C 0.82892(16) 0.20658(17) 0.07460(10) 0.0140(4) Uani 1 1 d . . .
C9 C 0.5850(2) 0.7914(2) 0.26837(14) 0.0328(5) Uani 1 1 d . . .
H9 H 0.6464 0.8156 0.2883 0.049 Uiso 1 1 calc R . .
H10 H 0.5229 0.7843 0.3052 0.049 Uiso 1 1 calc R . .
H11 H 0.5480 0.8520 0.2218 0.049 Uiso 1 1 calc R . .
C10 C 0.5464(2) 0.6334(2) 0.18305(12) 0.0270(5) Uani 1 1 d . . .
H12 H 0.5437 0.6925 0.1344 0.041 Uiso 1 1 calc R . .
H13 H 0.4661 0.6503 0.2040 0.041 Uiso 1 1 calc R . .
H14 H 0.5715 0.5525 0.1764 0.041 Uiso 1 1 calc R . .
C11 C 0.7988(2) 0.6426(2) 0.19723(13) 0.0304(5) Uani 1 1 d . . .
H15 H 0.7798 0.7078 0.1503 0.046 Uiso 1 1 calc R . .
H16 H 0.8341 0.5654 0.1860 0.046 Uiso 1 1 calc R . .
H17 H 0.8566 0.6546 0.2283 0.046 Uiso 1 1 calc R . .
C12 C 0.8213(2) 0.6643(2) 0.39312(15) 0.0344(6) Uani 1 1 d . . .
H18 H 0.8843 0.6587 0.4281 0.052 Uiso 1 1 calc R . .
H19 H 0.7426 0.7102 0.4070 0.052 Uiso 1 1 calc R . .
H20 H 0.8375 0.7050 0.3421 0.052 Uiso 1 1 calc R . .
C13 C 0.9721(2) 0.4277(3) 0.36925(16) 0.0409(7) Uani 1 1 d . . .
H21 H 1.0349 0.4403 0.3960 0.061 Uiso 1 1 calc R . .
H22 H 0.9786 0.4589 0.3151 0.061 Uiso 1 1 calc R . .
H23 H 0.9822 0.3416 0.3819 0.061 Uiso 1 1 calc R . .
C14 C 0.8112(2) 0.4390(2) 0.50055(13) 0.0323(5) Uani 1 1 d . . .
H24 H 0.8169 0.3544 0.5095 0.048 Uiso 1 1 calc R . .
H25 H 0.7341 0.4819 0.5180 0.048 Uiso 1 1 calc R . .
H26 H 0.8778 0.4443 0.5280 0.048 Uiso 1 1 calc R . .
C15 C 0.3489(2) 0.2490(2) 0.41840(12) 0.0241(4) Uani 1 1 d . . .
H27 H 0.2702 0.2604 0.3963 0.036 Uiso 1 1 calc R . .
H28 H 0.3374 0.2875 0.4590 0.036 Uiso 1 1 calc R . .
H29 H 0.3915 0.1629 0.4384 0.036 Uiso 1 1 calc R . .
C16 C 0.3386(2) 0.4756(2) 0.30300(13) 0.0273(5) Uani 1 1 d . . .
H30 H 0.3765 0.5160 0.2599 0.041 Uiso 1 1 calc R . .
H31 H 0.3247 0.5198 0.3408 0.041 Uiso 1 1 calc R . .
H32 H 0.2614 0.4730 0.2865 0.041 Uiso 1 1 calc R . .
C17 C 0.4685(2) 0.2400(2) 0.26946(13) 0.0297(5) Uani 1 1 d . . .
H33 H 0.3995 0.2753 0.2332 0.044 Uiso 1 1 calc R . .
H34 H 0.4788 0.1544 0.2920 0.044 Uiso 1 1 calc R . .
H35 H 0.5417 0.2489 0.2439 0.044 Uiso 1 1 calc R . .
C18 C 0.8334(2) 0.1289(2) 0.47048(13) 0.0293(5) Uani 1 1 d . . .
H36 H 0.8424 0.1915 0.4910 0.044 Uiso 1 1 calc R . .
H37 H 0.8774 0.1300 0.4242 0.044 Uiso 1 1 calc R . .
H38 H 0.8661 0.0502 0.5071 0.044 Uiso 1 1 calc R . .
C19 C 0.5976(2) 0.1396(2) 0.54300(12) 0.0314(5) Uani 1 1 d . . .
H39 H 0.6274 0.0551 0.5727 0.047 Uiso 1 1 calc R . .
H40 H 0.5098 0.1641 0.5354 0.047 Uiso 1 1 calc R . .
H41 H 0.6184 0.1898 0.5697 0.047 Uiso 1 1 calc R . .
C20 C 0.6634(2) 0.0369(2) 0.40829(14) 0.0292(5) Uani 1 1 d . . .
H42 H 0.7154 -0.0410 0.4387 0.044 Uiso 1 1 calc R . .
H43 H 0.6914 0.0529 0.3570 0.044 Uiso 1 1 calc R . .
H44 H 0.5801 0.0352 0.4075 0.044 Uiso 1 1 calc R . .
C21 C 1.1879(2) 0.1117(2) 0.29937(13) 0.0282(5) Uani 1 1 d . . .
H45 H 1.2542 0.1396 0.3088 0.042 Uiso 1 1 calc R . .
H46 H 1.2082 0.0251 0.3234 0.042 Uiso 1 1 calc R . .
H47 H 1.1140 0.1543 0.3200 0.042 Uiso 1 1 calc R . .
C22 C 1.3092(2) 0.0763(2) 0.15332(16) 0.0347(6) Uani 1 1 d . . .
H48 H 1.2986 0.1036 0.0985 0.052 Uiso 1 1 calc R . .
H49 H 1.3321 -0.0116 0.1703 0.052 Uiso 1 1 calc R . .
H50 H 1.3728 0.1023 0.1689 0.052 Uiso 1 1 calc R . .
C23 C 1.1307(2) 0.30885(19) 0.15543(12) 0.0242(5) Uani 1 1 d . . .
H51 H 1.0493 0.3507 0.1682 0.036 Uiso 1 1 calc R . .
H52 H 1.1355 0.3280 0.1008 0.036 Uiso 1 1 calc R . .
H53 H 1.1898 0.3348 0.1761 0.036 Uiso 1 1 calc R . .
C24 C 1.2296(2) -0.1702(2) 0.25345(16) 0.0358(6) Uani 1 1 d . . .
H54 H 1.2730 -0.1325 0.2778 0.054 Uiso 1 1 calc R . .
H55 H 1.2645 -0.1754 0.2051 0.054 Uiso 1 1 calc R . .
H56 H 1.2367 -0.2511 0.2856 0.054 Uiso 1 1 calc R . .
C25 C 0.9991(2) -0.0769(2) 0.33117(13) 0.0332(5) Uani 1 1 d . . .
H57 H 0.9109 -0.0454 0.3247 0.050 Uiso 1 1 calc R . .
H58 H 1.0281 -0.0259 0.3531 0.050 Uiso 1 1 calc R . .
H59 H 1.0230 -0.1591 0.3645 0.050 Uiso 1 1 calc R . .
C26 C 0.9978(2) -0.16692(19) 0.19673(14) 0.0277(5) Uani 1 1 d . . .
H60 H 1.0202 -0.2501 0.2287 0.042 Uiso 1 1 calc R . .
H61 H 1.0278 -0.1659 0.1465 0.042 Uiso 1 1 calc R . .
H62 H 0.9097 -0.1317 0.1933 0.042 Uiso 1 1 calc R . .
C27 C 0.7611(2) 0.48691(18) 0.04174(12) 0.0243(5) Uani 1 1 d . . .
H63 H 0.8153 0.4810 0.0821 0.036 Uiso 1 1 calc R . .
H64 H 0.6817 0.4871 0.0615 0.036 Uiso 1 1 calc R . .
H65 H 0.7527 0.5615 0.0018 0.036 Uiso 1 1 calc R . .
C28 C 0.7342(2) 0.3838(2) -0.08473(12) 0.0258(5) Uani 1 1 d . . .
H66 H 0.6501 0.3903 -0.0725 0.039 Uiso 1 1 calc R . .
H67 H 0.7680 0.3170 -0.1067 0.039 Uiso 1 1 calc R . .
H68 H 0.7372 0.4588 -0.1207 0.039 Uiso 1 1 calc R . .
C29 C 0.9773(2) 0.3566(2) -0.03275(13) 0.0263(5) Uani 1 1 d . . .
H69 H 0.9695 0.4321 -0.0718 0.040 Uiso 1 1 calc R . .
H70 H 1.0117 0.2887 -0.0538 0.040 Uiso 1 1 calc R . .
H71 H 1.0306 0.3495 0.0085 0.040 Uiso 1 1 calc R . .
C30 C 0.66908(19) 0.05559(19) 0.16143(12) 0.0233(4) Uani 1 1 d . . .
H72 H 0.6946 0.0699 0.2064 0.035 Uiso 1 1 calc R . .
H73 H 0.7227 -0.0211 0.1558 0.035 Uiso 1 1 calc R . .
H74 H 0.5861 0.0528 0.1662 0.035 Uiso 1 1 calc R . .
C31 C 0.54958(19) 0.3189(2) 0.07754(13) 0.0254(5) Uani 1 1 d . . .
H75 H 0.4744 0.2988 0.0881 0.038 Uiso 1 1 calc R . .
H76 H 0.5410 0.3784 0.0285 0.038 Uiso 1 1 calc R . .
H77 H 0.5668 0.3523 0.1164 0.038 Uiso 1 1 calc R . .
C32 C 0.6521(2) 0.1265(2) -0.00436(13) 0.0284(5) Uani 1 1 d . . .
H78 H 0.5720 0.1164 -0.0024 0.043 Uiso 1 1 calc R . .
H79 H 0.7139 0.0494 -0.0018 0.043 Uiso 1 1 calc R . .
H80 H 0.6578 0.1858 -0.0514 0.043 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1A Si2 2.2366(7) . ?
Ge1A Si1 2.2373(7) . ?
Ge1B Si2 2.136(6) . ?
Ge1B Si1 2.319(6) . ?
Ge1C Si1 2.130(18) . ?
Ge1C Si2 2.301(18) . ?
Si1 C4 1.896(2) . ?
Si1 C1 1.900(2) . ?
Si2 C5 1.8956(19) . ?
Si2 C8 1.900(2) . ?
Si3 C11 1.869(2) . ?
Si3 C9 1.877(2) . ?
Si3 C10 1.879(2) . ?
Si3 C1 1.911(2) . ?
Si4 C13 1.868(2) . ?
Si4 C14 1.881(3) . ?
Si4 C12 1.883(2) . ?
Si4 C1 1.912(2) . ?
Si5 C17 1.871(2) . ?
Si5 C16 1.872(2) . ?
Si5 C15 1.877(2) . ?
Si5 C4 1.911(2) . ?
Si6 C20 1.869(2) . ?
Si6 C18 1.876(2) . ?
Si6 C19 1.878(2) . ?
Si6 C4 1.914(2) . ?
Si7 C21 1.872(2) . ?
Si7 C23 1.873(2) . ?
Si7 C22 1.882(2) . ?
Si7 C5 1.914(2) . ?
Si8 C25 1.865(2) . ?
Si8 C26 1.875(2) . ?
Si8 C24 1.877(2) . ?
Si8 C5 1.908(2) . ?
Si9 C27 1.864(2) . ?
Si9 C29 1.876(2) . ?
Si9 C28 1.882(2) . ?
Si9 C8 1.915(2) . ?
Si10 C31 1.869(2) . ?
Si10 C30 1.872(2) . ?
Si10 C32 1.878(2) . ?
Si10 C8 1.905(2) . ?
C1 C2 1.571(3) . ?
C2 C3 1.540(3) . ?
C2 H1 0.9900 . ?
C2 H2 0.9900 . ?
C3 C4 1.575(3) . ?
C3 H3 0.9900 . ?
C3 H4 0.9900 . ?
C5 C6 1.568(3) . ?
C6 C7 1.541(3) . ?
C6 H5 0.9900 . ?
C6 H6 0.9900 . ?
C7 C8 1.576(3) . ?
C7 H7 0.9900 . ?
C7 H8 0.9900 . ?
C9 H9 0.9800 . ?
C9 H10 0.9800 . ?
C9 H11 0.9800 . ?
C10 H12 0.9800 . ?
C10 H13 0.9800 . ?
C10 H14 0.9800 . ?
C11 H15 0.9800 . ?
C11 H16 0.9800 . ?
C11 H17 0.9800 . ?
C12 H18 0.9800 . ?
C12 H19 0.9800 . ?
C12 H20 0.9800 . ?
C13 H21 0.9800 . ?
C13 H22 0.9800 . ?
C13 H23 0.9800 . ?
C14 H24 0.9800 . ?
C14 H25 0.9800 . ?
C14 H26 0.9800 . ?
C15 H27 0.9800 . ?
C15 H28 0.9800 . ?
C15 H29 0.9800 . ?
C16 H30 0.9800 . ?
C16 H31 0.9800 . ?
C16 H32 0.9800 . ?
C17 H33 0.9800 . ?
C17 H34 0.9800 . ?
C17 H35 0.9800 . ?
C18 H36 0.9800 . ?
C18 H37 0.9800 . ?
C18 H38 0.9800 . ?
C19 H39 0.9800 . ?
C19 H40 0.9800 . ?
C19 H41 0.9800 . ?
C20 H42 0.9800 . ?
C20 H43 0.9800 . ?
C20 H44 0.9800 . ?
C21 H45 0.9800 . ?
C21 H46 0.9800 . ?
C21 H47 0.9800 . ?
C22 H48 0.9800 . ?
C22 H49 0.9800 . ?
C22 H50 0.9800 . ?
C23 H51 0.9800 . ?
C23 H52 0.9800 . ?
C23 H53 0.9800 . ?
C24 H54 0.9800 . ?
C24 H55 0.9800 . ?
C24 H56 0.9800 . ?
C25 H57 0.9800 . ?
C25 H58 0.9800 . ?
C25 H59 0.9800 . ?
C26 H60 0.9800 . ?
C26 H61 0.9800 . ?
C26 H62 0.9800 . ?
C27 H63 0.9800 . ?
C27 H64 0.9800 . ?
C27 H65 0.9800 . ?
C28 H66 0.9800 . ?
C28 H67 0.9800 . ?
C28 H68 0.9800 . ?
C29 H69 0.9800 . ?
C29 H70 0.9800 . ?
C29 H71 0.9800 . ?
C30 H72 0.9800 . ?
C30 H73 0.9800 . ?
C30 H74 0.9800 . ?
C31 H75 0.9800 . ?
C31 H76 0.9800 . ?
C31 H77 0.9800 . ?
C32 H78 0.9800 . ?
C32 H79 0.9800 . ?
C32 H80 0.9800 . ?
