#------------------------------------------------------------------------------
#$Date: 2019-09-11 15:56:31 +0300 (Wed, 11 Sep 2019) $
#$Revision: 218192 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/21/4062124.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_4062124
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            'C42 H84 Ge2 O2 Si8'
_chemical_formula_weight         990.99
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.339(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5817(11)
_cell_length_b                   19.9366(16)
_cell_length_c                   22.2808(18)
_cell_measurement_temperature    133(2)
_cell_volume                     5818.1(8)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.131
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062124
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.05898(3) 0.73116(2) -0.25714(2) 0.03456(14) Uani 1 1 d . . .
Ge2 Ge -0.38622(4) 0.75267(3) -0.46459(2) 0.03731(14) Uani 1 1 d . . .
Si1 Si 0.10436(14) 0.62683(8) -0.35787(7) 0.0572(4) Uani 1 1 d . . .
Si2 Si 0.22207(10) 0.60917(6) -0.21478(6) 0.0388(3) Uani 1 1 d . . .
Si3 Si 0.17878(9) 0.86908(6) -0.22506(6) 0.0363(3) Uani 1 1 d . . .
Si4 Si 0.03970(10) 0.81812(7) -0.13815(6) 0.0398(3) Uani 1 1 d . . .
Si5 Si -0.60368(10) 0.77042(7) -0.43774(6) 0.0405(3) Uani 1 1 d . . .
Si6 Si -0.43771(13) 0.88581(8) -0.39270(7) 0.0517(4) Uani 1 1 d . . .
Si7 Si -0.38366(11) 0.78041(7) -0.60552(6) 0.0428(3) Uani 1 1 d . . .
Si8 Si -0.37231(14) 0.62909(8) -0.55830(9) 0.0574(4) Uani 1 1 d . . .
O1 O -0.0317(2) 0.67995(18) -0.22669(15) 0.0462(8) Uani 1 1 d . . .
O2 O -0.3937(3) 0.6808(2) -0.41357(18) 0.0577(11) Uani 1 1 d . A .
C1 C -0.1255(3) 0.6803(2) -0.2692(2) 0.0358(10) Uani 1 1 d . . .
C2 C -0.2046(3) 0.6359(2) -0.26412(19) 0.0314(9) Uani 1 1 d . . .
C3 C -0.1966(3) 0.5936(2) -0.2123(2) 0.0331(9) Uani 1 1 d . . .
H3A H -0.1347 0.5925 -0.1802 0.040 Uiso 1 1 calc R A .
C4 C -0.2765(4) 0.5540(2) -0.2076(2) 0.0391(10) Uani 1 1 d . . .
H4A H -0.2700 0.5264 -0.1720 0.047 Uiso 1 1 calc R . .
C5 C -0.3688(4) 0.5542(2) -0.2554(2) 0.0441(11) Uani 1 1 d . . .
H5A H -0.4237 0.5263 -0.2519 0.053 Uiso 1 1 calc R A .
C6 C -0.3795(4) 0.5939(2) -0.3066(2) 0.0418(11) Uani 1 1 d . . .
H6A H -0.4418 0.5933 -0.3385 0.050 Uiso 1 1 calc R . .
C7 C -0.2983(3) 0.6362(2) -0.3126(2) 0.0347(9) Uani 1 1 d . . .
C8 C -0.3066(4) 0.6787(3) -0.3650(2) 0.0450(12) Uani 1 1 d . A .
C9 C -0.2276(4) 0.7201(3) -0.3681(2) 0.0494(13) Uani 1 1 d . . .
C10B C -0.2503(11) 0.7851(12) -0.4085(10) 0.041(6) Uani 0.35(2) 1 d P A 2
H10B H -0.2675 0.8205 -0.3811 0.049 Uiso 0.35(2) 1 calc PR A 2
C10A C -0.2341(5) 0.7549(5) -0.4308(4) 0.027(2) Uani 0.65(2) 1 d P A 1
H10A H -0.2094 0.7199 -0.4556 0.032 Uiso 0.65(2) 1 calc PR A 1
C11 C -0.1584(4) 0.8072(3) -0.4230(2) 0.0535(14) Uani 1 1 d . . .
H11A H -0.1688 0.8411 -0.4540 0.064 Uiso 1 1 calc R A 1
C12 C -0.0755(4) 0.8115(4) -0.3757(3) 0.070(2) Uani 1 1 d . A .
H12A H -0.0215 0.8392 -0.3810 0.084 Uiso 1 1 calc R B 1
C13A C -0.0602(4) 0.7773(3) -0.3164(3) 0.0309(19) Uani 0.81(2) 1 d P A 1
H13A H -0.0790 0.8126 -0.2895 0.037 Uiso 0.81(2) 1 calc PR A 1
C13B C -0.039(2) 0.745(2) -0.3416(15) 0.041(10) Uani 0.19(2) 1 d P A 2
H13B H -0.0268 0.7109 -0.3716 0.049 Uiso 0.19(2) 1 calc PR A 2
C14 C -0.1402(3) 0.7242(2) -0.3184(2) 0.0407(11) Uani 1 1 d . A .
C15 C 0.1555(4) 0.6685(2) -0.2795(2) 0.0378(10) Uani 1 1 d . A .
H15A H 0.2116 0.6981 -0.2855 0.045 Uiso 1 1 calc R . .
C16 C 0.1211(3) 0.7959(2) -0.1929(2) 0.0335(9) Uani 1 1 d . A .
H16A H 0.1811 0.7716 -0.1660 0.040 Uiso 1 1 calc R . .
C17 C -0.0191(5) 0.5831(3) -0.3649(3) 0.0672(17) Uani 1 1 d . A .
H17A H -0.0419 0.5621 -0.4060 0.101 Uiso 1 1 calc R . .
H17B H -0.0704 0.6156 -0.3597 0.101 Uiso 1 1 calc R . .
H17C H -0.0101 0.5485 -0.3326 0.101 Uiso 1 1 calc R . .
C18 C 0.0903(8) 0.6919(4) -0.4209(3) 0.106(3) Uani 1 1 d . A .
H18A H 0.0640 0.6707 -0.4616 0.160 Uiso 1 1 calc R . .
H18B H 0.1570 0.7121 -0.4185 0.160 Uiso 1 1 calc R . .
H18C H 0.0427 0.7268 -0.4153 0.160 Uiso 1 1 calc R . .
C19 C 0.1973(7) 0.5648(5) -0.3742(4) 0.106(3) Uani 1 1 d . A .
H19A H 0.1683 0.5439 -0.4149 0.159 Uiso 1 1 calc R . .
H19B H 0.2112 0.5301 -0.3419 0.159 Uiso 1 1 calc R . .
H19C H 0.2610 0.5878 -0.3744 0.159 Uiso 1 1 calc R . .
C20 C 0.3462(4) 0.5804(3) -0.2279(3) 0.0536(13) Uani 1 1 d . A .
H20A H 0.3801 0.5497 -0.1945 0.080 Uiso 1 1 calc R . .
H20B H 0.3903 0.6194 -0.2281 0.080 Uiso 1 1 calc R . .
H20C H 0.3332 0.5573 -0.2681 0.080 Uiso 1 1 calc R . .
C21 C 0.2567(4) 0.6488(3) -0.1360(2) 0.0525(13) Uani 1 1 d . A .
H21A H 0.2905 0.6156 -0.1049 0.079 Uiso 1 1 calc R . .
H21B H 0.1948 0.6651 -0.1261 0.079 Uiso 1 1 calc R . .
H21C H 0.3032 0.6865 -0.1357 0.079 Uiso 1 1 calc R . .
C22 C 0.1398(5) 0.5353(3) -0.2121(3) 0.0624(16) Uani 1 1 d . A .
H22A H 0.1752 0.5052 -0.1786 0.094 Uiso 1 1 calc R . .
H22B H 0.1253 0.5115 -0.2519 0.094 Uiso 1 1 calc R . .
H22C H 0.0756 0.5504 -0.2043 0.094 Uiso 1 1 calc R . .
C23 C 0.2925(4) 0.8993(3) -0.1643(3) 0.0555(14) Uani 1 1 d . A .
H23A H 0.2718 0.9125 -0.1270 0.083 Uiso 1 1 calc R . .
H23B H 0.3223 0.9380 -0.1802 0.083 Uiso 1 1 calc R . .
H23C H 0.3433 0.8633 -0.1536 0.083 Uiso 1 1 calc R . .
C24 C 0.2243(4) 0.8443(3) -0.2944(3) 0.0507(13) Uani 1 1 d . A .
H24A H 0.2536 0.8835 -0.3099 0.076 Uiso 1 1 calc R . .
H24B H 0.1667 0.8272 -0.3272 0.076 Uiso 1 1 calc R . .
H24C H 0.2765 0.8093 -0.2824 0.076 Uiso 1 1 calc R . .
C25 C 0.0847(4) 0.9379(2) -0.2506(3) 0.0463(12) Uani 1 1 d . A .
H25A H 0.0588 0.9522 -0.2155 0.069 Uiso 1 1 calc R . .
H25B H 0.0278 0.9219 -0.2845 0.069 Uiso 1 1 calc R . .
H25C H 0.1178 0.9759 -0.2652 0.069 Uiso 1 1 calc R . .
C26 C -0.0928(4) 0.8452(3) -0.1794(3) 0.0556(14) Uani 1 1 d . A .
H26A H -0.1304 0.8562 -0.1487 0.083 Uiso 1 1 calc R . .
H26B H -0.1277 0.8088 -0.2063 0.083 Uiso 1 1 calc R . .
H26C H -0.0896 0.8849 -0.2048 0.083 Uiso 1 1 calc R . .
C27 C 0.0325(4) 0.7448(3) -0.0878(2) 0.0465(12) Uani 1 1 d . A .
H27A H -0.0093 0.7564 -0.0596 0.070 Uiso 1 1 calc R . .
H27B H 0.1014 0.7326 -0.0635 0.070 Uiso 1 1 calc R . .
H27C H 0.0015 0.7067 -0.1139 0.070 Uiso 1 1 calc R . .
C28 C 0.0971(5) 0.8895(3) -0.0852(3) 0.0545(13) Uani 1 1 d . A .
H28A H 0.0535 0.8998 -0.0577 0.082 Uiso 1 1 calc R . .
H28B H 0.1025 0.9291 -0.1102 0.082 Uiso 1 1 calc R . .
H28C H 0.1652 0.8767 -0.0600 0.082 Uiso 1 1 calc R . .
C29 C -0.4878(3) 0.8158(2) -0.4502(2) 0.0374(10) Uani 1 1 d . A .
H29A H -0.5139 0.8393 -0.4910 0.045 Uiso 1 1 calc R . .
C30 C -0.4153(4) 0.7184(2) -0.5501(2) 0.0393(10) Uani 1 1 d . A .
H30A H -0.4915 0.7156 -0.5636 0.047 Uiso 1 1 calc R . .
C31 C -0.6378(4) 0.6957(3) -0.4892(2) 0.0525(13) Uani 1 1 d . A .
H31A H -0.6977 0.6736 -0.4815 0.079 Uiso 1 1 calc R . .
H31B H -0.5803 0.6642 -0.4804 0.079 Uiso 1 1 calc R . .
H31C H -0.6532 0.7098 -0.5328 0.079 Uiso 1 1 calc R . .
C32 C -0.7169(4) 0.8276(3) -0.4592(2) 0.0544(14) Uani 1 1 d . A .
H32A H -0.7769 0.8043 -0.4529 0.082 Uiso 1 1 calc R . .
H32B H -0.7297 0.8406 -0.5030 0.082 Uiso 1 1 calc R . .
H32C H -0.7033 0.8677 -0.4330 0.082 Uiso 1 1 calc R . .
C33 C -0.5815(4) 0.7421(3) -0.3550(2) 0.0489(12) Uani 1 1 d . A .
H33A H -0.6424 0.7189 -0.3500 0.073 Uiso 1 1 calc R . .
H33B H -0.5674 0.7812 -0.3273 0.073 Uiso 1 1 calc R . .
H33C H -0.5230 0.7115 -0.3444 0.073 Uiso 1 1 calc R . .
C34 C -0.3675(5) 0.9485(3) -0.4280(3) 0.0565(14) Uani 1 1 d . A .
H34A H -0.3105 0.9263 -0.4393 0.085 Uiso 1 1 calc R . .
H34B H -0.3411 0.9842 -0.3978 0.085 Uiso 1 1 calc R . .
H34C H -0.4140 0.9677 -0.4653 0.085 Uiso 1 1 calc R . .
C35 C -0.5431(6) 0.9348(4) -0.3733(4) 0.083(2) Uani 1 1 d . A .
H35A H -0.5880 0.9534 -0.4115 0.125 Uiso 1 1 calc R . .
H35B H -0.5138 0.9714 -0.3448 0.125 Uiso 1 1 calc R . .
H35C H -0.5826 0.9051 -0.3533 0.125 Uiso 1 1 calc R . .
C36 C -0.3518(6) 0.8537(4) -0.3179(3) 0.085(2) Uani 1 1 d . A .
H36A H -0.2959 0.8279 -0.3267 0.128 Uiso 1 1 calc R . .
H36B H -0.3910 0.8248 -0.2971 0.128 Uiso 1 1 calc R . .
H36C H -0.3237 0.8916 -0.2908 0.128 Uiso 1 1 calc R . .
C37 C -0.4673(6) 0.7677(3) -0.6861(3) 0.077(2) Uani 1 1 d . A .
H37A H -0.4591 0.7217 -0.6997 0.115 Uiso 1 1 calc R . .
H37B H -0.4479 0.7995 -0.7145 0.115 Uiso 1 1 calc R . .
H37C H -0.5387 0.7751 -0.6863 0.115 Uiso 1 1 calc R . .
C38 C -0.4045(5) 0.8687(3) -0.5835(3) 0.0534(13) Uani 1 1 d . A .
H38A H -0.4758 0.8744 -0.5826 0.080 Uiso 1 1 calc R . .
H38B H -0.3894 0.8995 -0.6141 0.080 Uiso 1 1 calc R . .
H38C H -0.3594 0.8785 -0.5423 0.080 Uiso 1 1 calc R . .
C39 C -0.2471(5) 0.7732(3) -0.6070(3) 0.0648(17) Uani 1 1 d . A .
H39A H -0.2335 0.7274 -0.6187 0.097 Uiso 1 1 calc R . .
H39B H -0.2027 0.7835 -0.5656 0.097 Uiso 1 1 calc R . .
H39C H -0.2333 0.8049 -0.6374 0.097 Uiso 1 1 calc R . .
C40 C -0.3904(5) 0.6049(3) -0.6415(3) 0.0703(18) Uani 1 1 d . A .
H40A H -0.3674 0.5586 -0.6437 0.105 Uiso 1 1 calc R . .
H40B H -0.3504 0.6349 -0.6608 0.105 Uiso 1 1 calc R . .
H40C H -0.4629 0.6084 -0.6637 0.105 Uiso 1 1 calc R . .
C41 C -0.2351(6) 0.6144(4) -0.5173(3) 0.086(2) Uani 1 1 d . A .
H41A H -0.2173 0.5677 -0.5233 0.129 Uiso 1 1 calc R . .
H41B H -0.2239 0.6234 -0.4728 0.129 Uiso 1 1 calc R . .
H41C H -0.1922 0.6443 -0.5345 0.129 Uiso 1 1 calc R . .
C42 C -0.4529(6) 0.5678(3) -0.5287(4) 0.082(2) Uani 1 1 d . A .
H42A H -0.4295 0.5221 -0.5334 0.123 Uiso 1 1 calc R . .
H42B H -0.5243 0.5726 -0.5525 0.123 Uiso 1 1 calc R . .
H42C H -0.4469 0.5768 -0.4846 0.123 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 1.860(3) . ?
Ge1 C16 1.945(4) . ?
Ge1 C15 1.967(5) . ?
Ge1 C13B 2.02(3) . ?
Ge1 C13A 2.020(5) . ?
Ge2 O2 1.848(3) . ?
Ge2 C29 1.956(5) . ?
Ge2 C30 1.962(5) . ?
Ge2 C10A 2.004(7) . ?
Ge2 C10B 2.042(17) . ?
Si1 C17 1.859(7) . ?
Si1 C19 1.870(8) . ?
Si1 C18 1.884(7) . ?
Si1 C15 1.892(5) . ?
Si2 C22 1.858(5) . ?
Si2 C21 1.868(5) . ?
Si2 C20 1.876(5) . ?
Si2 C15 1.899(5) . ?
Si3 C25 1.859(5) . ?
Si3 C23 1.865(5) . ?
Si3 C24 1.877(5) . ?
Si3 C16 1.885(4) . ?
Si4 C27 1.861(5) . ?
Si4 C26 1.870(5) . ?
Si4 C28 1.881(6) . ?
Si4 C16 1.904(5) . ?
Si5 C31 1.863(5) . ?
Si5 C32 1.871(6) . ?
Si5 C33 1.874(5) . ?
Si5 C29 1.899(5) . ?
Si6 C34 1.867(5) . ?
Si6 C35 1.876(7) . ?
Si6 C36 1.877(7) . ?
Si6 C29 1.895(5) . ?
Si7 C38 1.869(5) . ?
Si7 C39 1.869(6) . ?
Si7 C37 1.871(6) . ?
Si7 C30 1.876(5) . ?
Si8 C41 1.868(7) . ?
Si8 C40 1.868(7) . ?
Si8 C42 1.872(7) . ?
Si8 C30 1.898(5) . ?
O1 C1 1.372(5) . ?
O2 C8 1.376(6) . ?
C1 C14 1.375(6) . ?
C1 C2 1.419(6) . ?
C2 C3 1.411(6) . ?
C2 C7 1.436(6) . ?
C3 C4 1.368(6) . ?
C4 C5 1.414(7) . ?
C5 C6 1.365(7) . ?
C6 C7 1.423(6) . ?
C7 C8 1.423(6) . ?
C8 C9 1.370(6) . ?
C9 C14 1.395(7) . ?
C9 C10A 1.541(8) . ?
C9 C10B 1.561(15) . ?
C10B C11 1.438(16) . ?
C10A C11 1.442(8) . ?
C11 C12 1.327(7) . ?
C12 C13A 1.452(8) . ?
C12 C13B 1.54(3) . ?
C13A C14 1.508(6) . ?
C13B C14 1.64(3) . ?
