#------------------------------------------------------------------------------
#$Date: 2017-02-14 15:56:16 +0200 (Tue, 14 Feb 2017) $
#$Revision: 192085 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/24/4062420.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_4062420
loop_
_publ_author_name
'Leung, Wing-Por'
'So, Cheuk-Wai'
'Wang, Zhong-Xia'
'Wang, Jin-Zhi'
'Mak, Thomas C. W.'
_publ_section_title
;
 Synthesis of Bisgermavinylidene and Its Reaction with Chalcogens
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4305
_journal_page_last               4311
_journal_paper_doi               10.1021/om034071t
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C62 H76 Ge2 N4 P4 Si4 Te2'
_chemical_formula_weight         1513.89
_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                103.7030(10)
_cell_angle_beta                 90.9820(10)
_cell_angle_gamma                101.5030(10)
_cell_formula_units_Z            1
_cell_length_a                   10.4130(5)
_cell_length_b                   11.6373(6)
_cell_length_c                   15.0654(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1734.05(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.450
_cod_duplicate_entry             4062416
_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 
;
_cod_database_code               4062420
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
Te Te 0.34059(2) 0.37455(2) 0.960558(14) 0.04690(8) Uani 1 1 d . . .
Ge1 Ge 0.55998(3) 0.45677(3) 0.89713(2) 0.03711(9) Uani 1 1 d . . .
P1 P 0.70162(8) 0.21973(8) 0.80719(5) 0.03884(19) Uani 1 1 d . . .
P2 P 0.62637(9) 0.42001(8) 0.73016(5) 0.03887(19) Uani 1 1 d . . .
Si1 Si 0.91134(11) 0.15068(12) 0.68102(7) 0.0627(3) Uani 1 1 d . . .
Si2 Si 0.48729(12) 0.64157(10) 0.77148(7) 0.0558(3) Uani 1 1 d . . .
N2 N 0.5408(3) 0.5157(3) 0.78867(16) 0.0439(7) Uani 1 1 d . . .
N1 N 0.7662(3) 0.1781(3) 0.71563(18) 0.0510(7) Uani 1 1 d . . .
C1 C 0.6624(3) 0.3605(3) 0.81954(19) 0.0379(7) Uani 1 1 d . . .
C2 C 0.3583(5) 0.6672(5) 0.8521(3) 0.0844(15) Uani 1 1 d . . .
H2A H 0.3951 0.6837 0.9138 0.127 Uiso 1 1 calc R . .
H2B H 0.2889 0.5964 0.8403 0.127 Uiso 1 1 calc R . .
H2C H 0.3238 0.7350 0.8441 0.127 Uiso 1 1 calc R . .
C3 C 0.4127(6) 0.6101(5) 0.6531(3) 0.0981(18) Uani 1 1 d . . .
H3A H 0.4784 0.5965 0.6102 0.147 Uiso 1 1 calc R . .
H3B H 0.3779 0.6780 0.6459 0.147 Uiso 1 1 calc R . .
H3C H 0.3431 0.5395 0.6421 0.147 Uiso 1 1 calc R . .
C4 C 0.6232(6) 0.7747(4) 0.7950(4) 0.1022(18) Uani 1 1 d . . .
H4A H 0.6602 0.7892 0.8564 0.153 Uiso 1 1 calc R . .
H4B H 0.5909 0.8440 0.7881 0.153 Uiso 1 1 calc R . .
H4C H 0.6896 0.7605 0.7527 0.153 Uiso 1 1 calc R . .
C6 C 1.0562(5) 0.2562(7) 0.7492(4) 0.127(3) Uani 1 1 d . . .
H6A H 1.0521 0.3378 0.7490 0.190 Uiso 1 1 calc R . .
H6B H 1.1352 0.2377 0.7228 0.190 Uiso 1 1 calc R . .
H6C H 1.0562 0.2476 0.8110 0.190 Uiso 1 1 calc R . .
C7 C 0.9311(6) -0.0033(6) 0.6868(4) 0.111(2) Uani 1 1 d . . .
H7A H 0.8588 -0.0627 0.6526 0.167 Uiso 1 1 calc R . .
H7B H 0.9330 -0.0082 0.7495 0.167 Uiso 1 1 calc R . .
H7C H 1.0119 -0.0181 0.6613 0.167 Uiso 1 1 calc R . .
C8 C 0.9203(5) 0.1620(5) 0.5609(3) 0.0933(17) Uani 1 1 d . . .
H8A H 0.9102 0.2410 0.5572 0.140 Uiso 1 1 calc R . .
H8B H 0.8514 0.1019 0.5234 0.140 Uiso 1 1 calc R . .
H8C H 1.0039 0.1490 0.5397 0.140 Uiso 1 1 calc R . .
C11 C 0.8009(3) 0.2256(3) 0.9094(2) 0.0450(8) Uani 1 1 d . . .
C12 C 0.8217(4) 0.1185(4) 0.9272(3) 0.0650(11) Uani 1 1 d . . .
H12A H 0.7788 0.0442 0.8905 0.078 Uiso 1 1 calc R . .
C13 C 0.9075(5) 0.1240(5) 1.0006(4) 0.0839(15) Uani 1 1 d . . .
H13A H 0.9198 0.0526 1.0137 0.101 Uiso 1 1 calc R . .
C14 C 0.9741(5) 0.2324(6) 1.0540(3) 0.0860(16) Uani 1 1 d . . .
H14A H 1.0336 0.2347 1.1015 0.103 Uiso 1 1 calc R . .
C15 C 0.9525(4) 0.3363(5) 1.0370(3) 0.0764(13) Uani 1 1 d . . .
H15A H 0.9962 0.4103 1.0738 0.092 Uiso 1 1 calc R . .
C16 C 0.8660(4) 0.3335(4) 0.9653(2) 0.0581(10) Uani 1 1 d . . .
H16A H 0.8518 0.4058 0.9548 0.070 Uiso 1 1 calc R . .
C21 C 0.5488(3) 0.1141(3) 0.8128(2) 0.0426(8) Uani 1 1 d . . .
C22 C 0.4727(4) 0.0571(4) 0.7326(3) 0.0613(10) Uani 1 1 d . . .
H22A H 0.5051 0.0648 0.6767 0.074 Uiso 1 1 calc R . .
C23 C 0.3498(5) -0.0106(4) 0.7348(3) 0.0771(13) Uani 1 1 d . . .
H23A H 0.2987 -0.0467 0.6804 0.092 Uiso 1 1 calc R . .
C24 C 0.3011(4) -0.0260(4) 0.8161(3) 0.0705(12) Uani 1 1 d . . .
H24A H 0.2173 -0.0719 0.8172 0.085 Uiso 1 1 calc R . .
C25 C 0.3770(4) 0.0266(4) 0.8952(3) 0.0677(11) Uani 1 1 d . . .
H25A H 0.3458 0.0145 0.9505 0.081 Uiso 1 1 calc R . .
C26 C 0.4982(4) 0.0969(3) 0.8944(2) 0.0544(9) Uani 1 1 d . . .
H26A H 0.5477 0.1340 0.9493 0.065 Uiso 1 1 calc R . .
C31 C 0.5288(3) 0.3167(3) 0.6329(2) 0.0454(8) Uani 1 1 d . . .
C32 C 0.3937(4) 0.2860(4) 0.6338(3) 0.0698(11) Uani 1 1 d . . .
H32A H 0.3515 0.3253 0.6820 0.084 Uiso 1 1 calc R . .
C33 C 0.3216(5) 0.1979(5) 0.5639(4) 0.0889(15) Uani 1 1 d . . .
H33A H 0.2306 0.1787 0.5645 0.107 Uiso 1 1 calc R . .
C34 C 0.3823(6) 0.1384(5) 0.4936(3) 0.0896(16) Uani 1 1 d . . .
H34A H 0.3327 0.0790 0.4463 0.107 Uiso 1 1 calc R . .
C35 C 0.5160(5) 0.1657(4) 0.4923(3) 0.0784(13) Uani 1 1 d . . .
H35A H 0.5576 0.1243 0.4446 0.094 Uiso 1 1 calc R . .
C36 C 0.5883(4) 0.2542(4) 0.5614(2) 0.0589(10) Uani 1 1 d . . .
H36A H 0.6793 0.2728 0.5602 0.071 Uiso 1 1 calc R . .
C41 C 0.7655(4) 0.4975(3) 0.6822(2) 0.0487(8) Uani 1 1 d . . .
C42 C 0.7541(5) 0.5372(5) 0.6031(3) 0.0759(13) Uani 1 1 d . . .
H42A H 0.6727 0.5198 0.5709 0.091 Uiso 1 1 calc R . .
C43 C 0.8602(6) 0.6012(5) 0.5716(4) 0.0990(18) Uani 1 1 d . . .
H43A H 0.8507 0.6267 0.5183 0.119 Uiso 1 1 calc R . .
C44 C 0.9792(6) 0.6280(6) 0.6176(4) 0.109(2) Uani 1 1 d . . .
H44A H 1.0512 0.6728 0.5965 0.131 Uiso 1 1 calc R . .
C45 C 0.9932(5) 0.5889(7) 0.6950(4) 0.122(2) Uani 1 1 d . . .
H45A H 1.0753 0.6066 0.7263 0.146 Uiso 1 1 calc R . .
C46 C 0.8870(4) 0.5237(5) 0.7274(3) 0.0863(16) Uani 1 1 d . . .
H46A H 0.8978 0.4973 0.7801 0.104 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
Te Ge1 2.5771(4) 2_667 ?
Te Ge1 2.5853(4) . ?
Ge1 C1 1.912(3) . ?
Ge1 N2 1.938(2) . ?
Ge1 Te 2.5771(4) 2_667 ?
Ge1 P2 2.5799(8) . ?
P1 N1 1.560(3) . ?
P1 C1 1.735(3) . ?
P1 C11 1.819(3) . ?
P1 C21 1.823(4) . ?
P2 N2 1.664(3) . ?
P2 C1 1.721(3) . ?
P2 C31 1.803(3) . ?
P2 C41 1.805(3) . ?
Si1 N1 1.673(3) . ?
Si1 C8 1.848(4) . ?
Si1 C6 1.857(5) . ?
Si1 C7 1.866(6) . ?
Si2 N2 1.739(3) . ?
Si2 C4 1.838(5) . ?
Si2 C2 1.847(4) . ?
Si2 C3 1.857(4) . ?
C11 C16 1.373(5) . ?
C11 C12 1.392(5) . ?
C12 C13 1.391(6) . ?
C13 C14 1.367(8) . ?
C14 C15 1.354(7) . ?
C15 C16 1.385(5) . ?
C21 C22 1.380(5) . ?
C21 C26 1.388(4) . ?
C22 C23 1.367(6) . ?
C23 C24 1.370(6) . ?
C24 C25 1.359(6) . ?
C25 C26 1.363(5) . ?
C31 C36 1.380(5) . ?
C31 C32 1.381(5) . ?
C32 C33 1.370(6) . ?
C33 C34 1.360(7) . ?
C34 C35 1.366(7) . ?
C35 C36 1.367(6) . ?
C41 C46 1.369(5) . ?
C41 C42 1.389(5) . ?
C42 C43 1.363(6) . ?
C43 C44 1.352(7) . ?
C44 C45 1.364(7) . ?
C45 C46 1.377(6) . ?
