#------------------------------------------------------------------------------
#$Date: 2019-09-11 15:56:31 +0300 (Wed, 11 Sep 2019) $
#$Revision: 218192 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/21/4062125.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_4062125
loop_
_publ_author_name
'Sweeder, Ryan D.'
'Gdula, Robyn L.'
'Ludwig, Bonnie J.'
'Banaszak Holl, Mark M.'
'Kampf, Jeff W.'
_publ_section_title
;
 Germylene Reactions with Quinones Shed Light on Germylene Phenone Equilibria
;
_journal_coden_ASTM              ORGND7
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3222
_journal_page_last               3229
_journal_paper_doi               10.1021/om0302589
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C38 H86 Ge2 O2 Si8'
_chemical_formula_weight         944.97
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.6510(10)
_cell_angle_beta                 95.8730(10)
_cell_angle_gamma                111.8570(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7386(11)
_cell_length_b                   14.3887(13)
_cell_length_c                   17.8360(16)
_cell_measurement_temperature    150(2)
_cell_volume                     2622.1(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.197
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

 Updated bibliographical information.

 Antanas Vaitkus,
 2019-09-11
;
_cod_database_code               4062125
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
Ge1 Ge 0.835078(15) 0.678110(12) 0.748367(9) 0.01599(5) Uani 1 1 d . . .
Ge2 Ge 0.767413(15) 0.329027(12) 0.704010(9) 0.01576(5) Uani 1 1 d . . .
Si1 Si 1.09827(4) 0.76393(4) 0.69191(3) 0.02253(10) Uani 1 1 d . . .
Si2 Si 1.08168(5) 0.89185(4) 0.85941(3) 0.02374(10) Uani 1 1 d . . .
Si3 Si 0.60290(4) 0.73898(4) 0.79547(3) 0.02272(10) Uani 1 1 d . . .
Si4 Si 0.72884(4) 0.64501(4) 0.90512(3) 0.02112(10) Uani 1 1 d . . .
Si5 Si 0.72119(5) 0.28826(4) 0.87851(3) 0.02513(10) Uani 1 1 d . . .
Si6 Si 0.49058(4) 0.22773(4) 0.73649(3) 0.02177(10) Uani 1 1 d . . .
Si7 Si 1.07803(4) 0.40761(4) 0.73787(3) 0.02549(11) Uani 1 1 d . . .
Si8 Si 0.89728(5) 0.16623(4) 0.64833(3) 0.02461(10) Uani 1 1 d . . .
O1 O 0.80017(11) 0.74058(9) 0.67751(7) 0.0229(2) Uani 1 1 d . . .
O2 O 0.66661(11) 0.21272(9) 0.61689(7) 0.0222(2) Uani 1 1 d . . .
C1 C 0.71895(19) 0.71428(15) 0.54200(11) 0.0296(4) Uani 1 1 d . . .
H1A H 0.6878 0.7681 0.5636 0.044 Uiso 1 1 calc R . .
H1B H 0.6567 0.6586 0.4947 0.044 Uiso 1 1 calc R . .
H1C H 0.7986 0.7475 0.5270 0.044 Uiso 1 1 calc R . .
C2 C 0.74007(15) 0.66630(13) 0.60421(10) 0.0210(3) Uani 1 1 d . . .
C3 C 0.70908(15) 0.56247(13) 0.59351(9) 0.0196(3) Uani 1 1 d . . .
C4 C 0.65718(17) 0.48384(14) 0.51481(10) 0.0270(4) Uani 1 1 d . . .
H4 H 0.6313 0.5037 0.4717 0.032 Uiso 1 1 calc R . .
C5 C 0.64407(18) 0.38333(14) 0.50030(10) 0.0277(4) Uani 1 1 d . . .
H5 H 0.6087 0.3343 0.4474 0.033 Uiso 1 1 calc R . .
C6 C 0.68224(15) 0.34777(13) 0.56287(9) 0.0206(3) Uani 1 1 d . . .
C7 C 0.63730(16) 0.24380(13) 0.55447(10) 0.0221(3) Uani 1 1 d . . .
C8 C 0.5497(2) 0.15145(15) 0.48343(11) 0.0338(4) Uani 1 1 d . . .
H8A H 0.4668 0.1207 0.4954 0.051 Uiso 1 1 calc R . .
H8B H 0.5835 0.0977 0.4707 0.051 Uiso 1 1 calc R . .
H8C H 0.5412 0.1755 0.4376 0.051 Uiso 1 1 calc R . .
C9 C 0.77112(14) 0.43099(12) 0.64239(9) 0.0168(3) Uani 1 1 d . . .
H9 H 0.8574 0.4586 0.6317 0.020 Uiso 1 1 calc R . .
C10 C 0.73486(14) 0.52861(12) 0.66662(9) 0.0171(3) Uani 1 1 d . . .
H10 H 0.6518 0.5010 0.6815 0.021 Uiso 1 1 calc R . .
C11 C 1.02087(15) 0.75527(12) 0.78045(10) 0.0194(3) Uani 1 1 d . . .
H11 H 1.0514 0.7119 0.8054 0.023 Uiso 1 1 calc R . .
C12 C 1.09760(18) 0.87962(15) 0.66308(11) 0.0305(4) Uani 1 1 d . . .
H12A H 1.1423 0.8863 0.6200 0.046 Uiso 1 1 calc R . .
H12B H 1.1397 0.9448 0.7095 0.046 Uiso 1 1 calc R . .
H12C H 1.0104 0.8684 0.6447 0.046 Uiso 1 1 calc R . .
C13 C 1.26528(18) 0.78047(17) 0.71893(13) 0.0362(5) Uani 1 1 d . . .
H13A H 1.3016 0.7783 0.6717 0.054 Uiso 1 1 calc R . .
H13B H 1.2664 0.7228 0.7379 0.054 Uiso 1 1 calc R . .
H13C H 1.3149 0.8489 0.7613 0.054 Uiso 1 1 calc R . .
C14 C 1.02664(18) 0.64281(15) 0.60054(11) 0.0315(4) Uani 1 1 d . . .
H14A H 0.9384 0.6280 0.5810 0.047 Uiso 1 1 calc R . .
H14B H 1.0308 0.5821 0.6137 0.047 Uiso 1 1 calc R . .
H14C H 1.0732 0.6548 0.5590 0.047 Uiso 1 1 calc R . .
C15 C 1.25585(18) 0.96955(16) 0.87397(13) 0.0370(5) Uani 1 1 d . . .
H15A H 1.2831 1.0389 0.9154 0.055 Uiso 1 1 calc R . .
H15B H 1.2743 0.9797 0.8237 0.055 Uiso 1 1 calc R . .
H15C H 1.3010 0.9306 0.8905 0.055 Uiso 1 1 calc R . .
C16 C 0.99943(19) 0.97309(14) 0.83487(12) 0.0324(4) Uani 1 1 d . . .
H16A H 0.9499 0.9852 0.8745 0.049 Uiso 1 1 calc R . .
H16B H 0.9433 0.9350 0.7815 0.049 Uiso 1 1 calc R . .
H16C H 1.0621 1.0415 0.8358 0.049 Uiso 1 1 calc R . .
C17 C 1.0693(2) 0.88353(16) 0.96158(11) 0.0366(5) Uani 1 1 d . . .
H17A H 1.1110 0.8399 0.9737 0.055 Uiso 1 1 calc R . .
H17B H 0.9803 0.8513 0.9632 0.055 Uiso 1 1 calc R . .
H17C H 1.1102 0.9551 1.0013 0.055 Uiso 1 1 calc R . .
C18 C 0.74732(15) 0.71940(13) 0.83185(9) 0.0191(3) Uani 1 1 d . . .
H18 H 0.8089 0.7930 0.8652 0.023 Uiso 1 1 calc R . .
C19 C 0.6425(2) 0.85612(16) 0.76098(14) 0.0368(5) Uani 1 1 d . . .
H19A H 0.6817 0.8455 0.7153 0.055 Uiso 1 1 calc R . .
H19B H 0.7013 0.9202 0.8046 0.055 Uiso 1 1 calc R . .
H19C H 0.5654 0.8643 0.7449 0.055 Uiso 1 1 calc R . .
C20 C 0.5257(2) 0.77041(18) 0.88048(13) 0.0385(5) Uani 1 1 d . . .
H20A H 0.5875 0.8323 0.9245 0.058 Uiso 1 1 calc R . .
H20B H 0.4940 0.7093 0.8990 0.058 Uiso 1 1 calc R . .
H20C H 0.4554 0.7860 0.8622 0.058 Uiso 1 1 calc R . .
C21 C 0.48625(17) 0.61810(15) 0.71324(11) 0.0302(4) Uani 1 1 d . . .
H21A H 0.4148 0.6318 0.6939 0.045 Uiso 1 1 calc R . .
H21B H 0.4561 0.5584 0.7334 0.045 Uiso 1 1 calc R . .
H21C H 0.5266 0.6008 0.6692 0.045 Uiso 1 1 calc R . .
C22 C 0.85402(17) 0.59420(14) 0.90691(11) 0.0280(4) Uani 1 1 d . . .
H22A H 0.9371 0.6538 0.9212 0.042 Uiso 1 1 calc R . .
H22B H 0.8424 0.5443 0.8540 0.042 Uiso 1 1 calc R . .
H22C H 0.8482 0.5578 0.9465 0.042 Uiso 1 1 calc R . .
C23 C 0.7488(2) 0.73219(17) 1.00893(11) 0.0385(5) Uani 1 1 d . . .
H23A H 0.7338 0.6897 1.0445 0.058 Uiso 1 1 calc R . .
H23B H 0.6884 0.7643 1.0090 0.058 Uiso 1 1 calc R . .
H23C H 0.8348 0.7883 1.0276 0.058 Uiso 1 1 calc R . .
C24 C 0.57000(17) 0.53167(14) 0.87849(12) 0.0292(4) Uani 1 1 d . . .
H24A H 0.5683 0.4897 0.9138 0.044 Uiso 1 1 calc R . .
H24B H 0.5530 0.4867 0.8228 0.044 Uiso 1 1 calc R . .
H24C H 0.5055 0.5593 0.8849 0.044 Uiso 1 1 calc R . .
C25 C 0.66498(15) 0.31456(12) 0.78566(9) 0.0183(3) Uani 1 1 d . . .
H25 H 0.6674 0.3871 0.8078 0.022 Uiso 1 1 calc R . .
C26 C 0.8971(2) 0.34972(19) 0.91789(12) 0.0396(5) Uani 1 1 d . . .
H26A H 0.9161 0.3690 0.9762 0.059 Uiso 1 1 calc R . .
H26B H 0.9354 0.4135 0.9032 0.059 Uiso 1 1 calc R . .
H26C H 0.9311 0.2986 0.8947 0.059 Uiso 1 1 calc R . .
C27 C 0.6630(2) 0.34750(17) 0.96539(11) 0.0358(4) Uani 1 1 d . . .
H27A H 0.5714 0.3227 0.9498 0.054 Uiso 1 1 calc R . .
H27B H 0.7033 0.4251 0.9813 0.054 Uiso 1 1 calc R . .
H27C H 0.6840 0.3255 1.0104 0.054 Uiso 1 1 calc R . .
C28 C 0.6639(3) 0.14349(17) 0.86367(14) 0.0458(6) Uani 1 1 d . . .
H28A H 0.6984 0.1340 0.9120 0.069 Uiso 1 1 calc R . .
H28B H 0.6916 0.1094 0.8182 0.069 Uiso 1 1 calc R . .
H28C H 0.5717 0.1111 0.8530 0.069 Uiso 1 1 calc R . .
C29 C 0.43015(16) 0.28426(15) 0.66658(11) 0.0287(4) Uani 1 1 d . . .
H29A H 0.4853 0.2970 0.6293 0.043 Uiso 1 1 calc R . .
H29B H 0.4290 0.3514 0.6974 0.043 Uiso 1 1 calc R . .
H29C H 0.3445 0.2339 0.6365 0.043 Uiso 1 1 calc R . .
C30 C 0.45039(18) 0.08457(14) 0.68264(12) 0.0334(4) Uani 1 1 d . . .
H30A H 0.3592 0.0464 0.6607 0.050 Uiso 1 1 calc R . .
H30B H 0.4763 0.0534 0.7200 0.050 Uiso 1 1 calc R . .
H30C H 0.4946 0.0790 0.6390 0.050 Uiso 1 1 calc R . .
C31 C 0.39330(17) 0.22649(15) 0.81379(12) 0.0297(4) Uani 1 1 d . . .
H31A H 0.3038 0.1852 0.7874 0.045 Uiso 1 1 calc R . .
H31B H 0.4078 0.2995 0.8434 0.045 Uiso 1 1 calc R . .
H31C H 0.4175 0.1941 0.8509 0.045 Uiso 1 1 calc R . .
C32 C 0.91676(15) 0.29810(13) 0.72047(10) 0.0205(3) Uani 1 1 d . . .
H32 H 0.9172 0.2853 0.7729 0.025 Uiso 1 1 calc R . .
C33 C 1.1269(2) 0.41175(17) 0.64185(14) 0.0427(5) Uani 1 1 d . . .
H33A H 1.2045 0.4758 0.6523 0.064 Uiso 1 1 calc R . .
H33B H 1.0600 0.4130 0.6050 0.064 Uiso 1 1 calc R . .
H33C H 1.1417 0.3487 0.6179 0.064 Uiso 1 1 calc R . .
C34 C 1.1979(2) 0.39381(18) 0.80657(15) 0.0452(6) Uani 1 1 d . . .
H34A H 1.2120 0.3315 0.7791 0.068 Uiso 1 1 calc R . .
H34B H 1.1672 0.3851 0.8544 0.068 Uiso 1 1 calc R . .
H34C H 1.2773 0.4576 0.8222 0.068 Uiso 1 1 calc R . .
C35 C 1.07946(18) 0.53893(14) 0.79086(13) 0.0340(4) Uani 1 1 d . . .
H35A H 1.1615 0.5955 0.7956 0.051 Uiso 1 1 calc R . .
H35B H 1.0646 0.5414 0.8443 0.051 Uiso 1 1 calc R . .
H35C H 1.0130 0.5488 0.7605 0.051 Uiso 1 1 calc R . .
C36 C 1.0411(2) 0.14193(17) 0.67230(15) 0.0416(5) Uani 1 1 d . . .
H36A H 1.0279 0.0716 0.6373 0.062 Uiso 1 1 calc R . .
H36B H 1.0563 0.1452 0.7282 0.062 Uiso 1 1 calc R . .
H36C H 1.1141 0.1963 0.6639 0.062 Uiso 1 1 calc R . .
C37 C 0.8775(2) 0.16063(17) 0.54172(12) 0.0387(5) Uani 1 1 d . . .
H37A H 0.8268 0.0871 0.5068 0.058 Uiso 1 1 calc R . .
H37B H 0.9605 0.1865 0.5289 0.058 Uiso 1 1 calc R . .
H37C H 0.8350 0.2053 0.5335 0.058 Uiso 1 1 calc R . .
C38 C 0.7665(2) 0.05197(15) 0.66018(14) 0.0385(5) Uani 1 1 d . . .
H38A H 0.6874 0.0597 0.6504 0.058 Uiso 1 1 calc R . .
H38B H 0.7847 0.0506 0.7146 0.058 Uiso 1 1 calc R . .
H38C H 0.7588 -0.0145 0.6218 0.058 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
Ge1 O1 1.8314(11) . ?
Ge1 C11 1.9788(16) . ?
Ge1 C18 1.9808(16) . ?
Ge1 C10 2.0518(15) . ?
Ge2 O2 1.8335(11) . ?
Ge2 C32 1.9758(16) . ?
Ge2 C25 1.9863(16) . ?
Ge2 C9 2.0481(15) . ?
Si1 C14 1.8698(19) . ?
Si1 C12 1.8725(19) . ?
Si1 C13 1.879(2) . ?
Si1 C11 1.9106(17) . ?
Si2 C17 1.875(2) . ?
Si2 C16 1.876(2) . ?
Si2 C15 1.879(2) . ?
Si2 C11 1.9003(17) . ?
Si3 C19 1.863(2) . ?
Si3 C21 1.868(2) . ?
Si3 C20 1.882(2) . ?
Si3 C18 1.8983(17) . ?
Si4 C23 1.870(2) . ?
Si4 C22 1.8702(19) . ?
Si4 C24 1.8704(18) . ?
Si4 C18 1.8816(17) . ?
Si5 C28 1.867(2) . ?
Si5 C27 1.879(2) . ?
Si5 C26 1.883(2) . ?
Si5 C25 1.9030(16) . ?
Si6 C30 1.8721(19) . ?
Si6 C29 1.8749(19) . ?
Si6 C31 1.8777(18) . ?
Si6 C25 1.9126(16) . ?
Si7 C35 1.864(2) . ?
Si7 C33 1.870(2) . ?
Si7 C34 1.873(2) . ?
Si7 C32 1.8861(17) . ?
Si8 C38 1.865(2) . ?
Si8 C37 1.868(2) . ?
Si8 C36 1.878(2) . ?
Si8 C32 1.8994(17) . ?
O1 C2 1.358(2) . ?
O2 C7 1.365(2) . ?
C1 C2 1.501(2) . ?
C2 C3 1.352(2) . ?
C3 C4 1.441(2) . ?
C3 C10 1.549(2) . ?
C4 C5 1.344(3) . ?
C5 C6 1.444(2) . ?
C6 C7 1.347(2) . ?
C6 C9 1.544(2) . ?
C7 C8 1.495(2) . ?
C9 C10 1.580(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 17617486
