#------------------------------------------------------------------------------
#$Date: 2017-02-14 15:56:16 +0200 (Tue, 14 Feb 2017) $
#$Revision: 192085 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/24/4062418.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_4062418
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 H78 Ge2 N4 P4 Se2 Si4'
_chemical_formula_weight         1418.62
_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                 105.057(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.8491(14)
_cell_length_b                   16.902(2)
_cell_length_c                   17.737(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3430.3(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.373
_cod_duplicate_entry             4062414
_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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062418
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
Se Se 0.96763(2) 0.500267(14) 0.591404(12) 0.03993(7) Uani 1 1 d . . .
Ge Ge 0.988786(19) 0.406993(13) 0.497213(13) 0.02999(6) Uani 1 1 d . . .
Si1 Si 0.63838(8) 0.12641(5) 0.43539(5) 0.0681(3) Uani 1 1 d . . .
Si2 Si 1.25902(6) 0.33378(4) 0.56328(4) 0.0461(2) Uani 1 1 d D . .
N1 N 0.73292(18) 0.20178(12) 0.45090(13) 0.0564(7) Uani 1 1 d . A .
N2 N 1.10712(15) 0.32762(10) 0.52510(10) 0.0340(5) Uani 1 1 d . A .
C1 C 0.89345(19) 0.31757(13) 0.47029(13) 0.0354(7) Uani 1 1 d . A .
C2 C 1.3180(3) 0.24512(18) 0.62265(18) 0.0788(12) Uani 1 1 d . . .
H2B H 1.2823 0.2405 0.6652 0.118 Uiso 1 1 calc R . .
H2C H 1.4010 0.2504 0.6428 0.118 Uiso 1 1 calc R . .
H2D H 1.3010 0.1987 0.5905 0.118 Uiso 1 1 calc R . .
C3 C 1.3284(2) 0.3449(2) 0.48031(18) 0.0842(12) Uani 1 1 d . . .
H3A H 1.2976 0.3911 0.4505 0.126 Uiso 1 1 calc R . .
H3B H 1.3117 0.2990 0.4474 0.126 Uiso 1 1 calc R . .
H3C H 1.4114 0.3504 0.5005 0.126 Uiso 1 1 calc R . .
C4 C 1.2879(2) 0.42303(18) 0.62620(18) 0.0746(11) Uani 1 1 d . . .
H4A H 1.2525 0.4167 0.6688 0.112 Uiso 1 1 calc R . .
H4B H 1.2554 0.4686 0.5960 0.112 Uiso 1 1 calc R . .
H4C H 1.3707 0.4299 0.6463 0.112 Uiso 1 1 calc R . .
C6 C 0.5459(5) 0.1351(4) 0.5069(4) 0.164(2) Uani 0.50 1 d PD A 1
C6' C 0.5783(6) 0.0943(4) 0.5169(5) 0.317(4) Uani 0.50 1 d PD A 2
C7 C 0.5156(4) 0.1384(2) 0.3438(2) 0.1330(19) Uani 1 1 d . A .
H7A H 0.4698 0.1840 0.3489 0.199 Uiso 1 1 calc R . .
H7B H 0.4669 0.0921 0.3363 0.199 Uiso 1 1 calc R . .
H7C H 0.5477 0.1451 0.2998 0.199 Uiso 1 1 calc R . .
C8 C 0.7186(5) 0.0384(3) 0.4051(4) 0.109(2) Uani 0.70 1 d P A 1
C8' C 0.7070(9) 0.0387(7) 0.4764(10) 0.120(6) Uani 0.30 1 d P A 2
C11 C 0.6671(2) 0.34379(15) 0.36667(15) 0.0485(8) Uani 1 1 d . A .
C12 C 0.7238(3) 0.36876(16) 0.31156(15) 0.0590(10) Uani 1 1 d . . .
H12A H 0.8045 0.3633 0.3222 0.071 Uiso 1 1 calc R . .
C13 C 0.6635(3) 0.4014(2) 0.24144(18) 0.0874(14) Uani 1 1 d . . .
H13A H 0.7020 0.4180 0.2047 0.105 Uiso 1 1 calc R . .
C14 C 0.5427(4) 0.4085(2) 0.22780(19) 0.1034(15) Uani 1 1 d . . .
H14A H 0.5004 0.4301 0.1807 0.124 Uiso 1 1 calc R . .
C15 C 0.4860(3) 0.3858(2) 0.27892(19) 0.0914(13) Uani 1 1 d . . .
H15A H 0.4053 0.3921 0.2675 0.110 Uiso 1 1 calc R . .
C16 C 0.5454(2) 0.35296(18) 0.34914(18) 0.0679(11) Uani 1 1 d . . .
H16A H 0.5048 0.3369 0.3849 0.081 Uiso 1 1 calc R . .
C21 C 0.6945(2) 0.33734(14) 0.53274(14) 0.0428(7) Uani 1 1 d . A .
C22 C 0.6543(2) 0.41457(16) 0.52974(16) 0.0568(9) Uani 1 1 d . . .
H22A H 0.6470 0.4449 0.4850 0.068 Uiso 1 1 calc R . .
C23 C 0.6246(2) 0.44627(19) 0.59500(18) 0.0736(11) Uani 1 1 d . . .
H23A H 0.6012 0.4989 0.5940 0.088 Uiso 1 1 calc R . .
C24 C 0.6291(3) 0.4019(2) 0.65983(17) 0.0724(11) Uani 1 1 d . . .
H24A H 0.6077 0.4237 0.7023 0.087 Uiso 1 1 calc R . .
C25 C 0.6657(3) 0.3242(2) 0.66182(18) 0.0763(12) Uani 1 1 d . . .
H25A H 0.6672 0.2925 0.7050 0.092 Uiso 1 1 calc R . .
C26 C 0.7006(2) 0.29368(18) 0.59835(16) 0.0644(10) Uani 1 1 d . . .
H26A H 0.7287 0.2421 0.6008 0.077 Uiso 1 1 calc R . .
C31 C 1.0166(2) 0.18724(13) 0.57417(13) 0.0414(7) Uani 1 1 d . A .
C32 C 1.0196(3) 0.21626(18) 0.64791(15) 0.0888(13) Uani 1 1 d D . .
H32A H 1.0228 0.2702 0.6587 0.107 Uiso 1 1 calc R B 2
C33 C 1.0358(8) 0.1725(3) 0.7212(3) 0.118(4) Uani 0.50 1 d PD C 1
C34 C 1.0245(7) 0.0896(2) 0.6979(3) 0.109(3) Uani 0.50 1 d PD C 1
C35 C 1.0072(6) 0.0481(3) 0.6239(2) 0.089(3) Uani 0.50 1 d PD C 1
C33' C 1.0177(7) 0.1604(4) 0.7044(3) 0.080(2) Uani 0.50 1 d P D 2
C34' C 1.0243(9) 0.0800(5) 0.7063(4) 0.121(4) Uani 0.50 1 d P D 2
C35' C 1.0272(9) 0.0637(3) 0.6320(5) 0.123(4) Uani 0.50 1 d P D 2
C36 C 1.0130(3) 0.10657(16) 0.56546(16) 0.0854(13) Uani 1 1 d D . .
H36A H 1.0016 0.0827 0.5168 0.102 Uiso 1 1 calc R D 2
C41 C 1.0405(2) 0.19810(13) 0.41796(13) 0.0365(7) Uani 1 1 d . A .
C42 C 0.9504(2) 0.18302(15) 0.35124(14) 0.0521(9) Uani 1 1 d . . .
H42A H 0.8748 0.2002 0.3483 0.062 Uiso 1 1 calc R . .
C43 C 0.9746(3) 0.14212(16) 0.28920(14) 0.0638(11) Uani 1 1 d . . .
H43A H 0.9154 0.1329 0.2441 0.077 Uiso 1 1 calc R . .
C44 C 1.0852(3) 0.11539(17) 0.29426(16) 0.0701(10) Uani 1 1 d . . .
H44A H 1.1008 0.0882 0.2525 0.084 Uiso 1 1 calc R . .
C45 C 1.1701(3) 0.12785(19) 0.35800(18) 0.0786(11) Uani 1 1 d . . .
H45A H 1.2448 0.1091 0.3605 0.094 Uiso 1 1 calc R . .
C46 C 1.1499(2) 0.16847(17) 0.42150(17) 0.0668(10) Uani 1 1 d . . .
H46A H 1.2104 0.1756 0.4664 0.080 Uiso 1 1 calc R . .
P1 P 0.74653(5) 0.29191(4) 0.45419(4) 0.04101(19) Uani 1 1 d . . .
P2 P 1.01057(5) 0.25584(3) 0.49631(3) 0.03245(16) Uani 1 1 d . . .
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
Se Ge 2.3573(4) . ?
Se Ge 2.3698(4) 3_766 ?
Ge C1 1.873(2) . ?
Ge N2 1.9105(17) . ?
Ge Se 2.3698(4) 3_766 ?
Ge P2 2.5682(7) . ?
Si1 N1 1.671(2) . ?
Si1 C8' 1.756(11) . ?
Si1 C6' 1.851(8) . ?
Si1 C6 1.884(7) . ?
Si1 C7 1.889(4) . ?
Si1 C8 1.915(5) . ?
Si2 N2 1.7538(18) . ?
Si2 C4 1.855(3) . ?
Si2 C2 1.860(3) . ?
Si2 C3 1.872(3) . ?
N1 P1 1.531(2) . ?
N2 P2 1.6546(18) . ?
C1 P2 1.701(2) . ?
C1 P1 1.744(2) . ?
C11 C12 1.387(4) . ?
C11 C16 1.403(4) . ?
C11 P1 1.818(2) . ?
C12 C13 1.378(4) . ?
C13 C14 1.394(6) . ?
C14 C15 1.318(5) . ?
C15 C16 1.378(4) . ?
C21 C26 1.364(4) . ?
C21 C22 1.386(4) . ?
C21 P1 1.832(3) . ?
C22 C23 1.401(4) . ?
C23 C24 1.362(4) . ?
C24 C25 1.381(5) . ?
C25 C26 1.395(4) . ?
C31 C36 1.371(4) . ?
C31 C32 1.388(4) . ?
C31 P2 1.790(2) . ?
C32 C33' 1.381(6) . ?
C33 C34 1.457(6) . ?
C34 C35 1.455(6) . ?
C33' C34' 1.361(10) . ?
C34' C35' 1.354(11) . ?
C35' C36 1.358(8) . ?
C41 C46 1.375(4) . ?
C41 C42 1.396(3) . ?
C41 P2 1.807(2) . ?
C42 C43 1.391(4) . ?
C43 C44 1.367(4) . ?
C44 C45 1.320(4) . ?
C45 C46 1.392(4) . ?
