#------------------------------------------------------------------------------
#$Date: 2017-02-14 15:56:16 +0200 (Tue, 14 Feb 2017) $
#$Revision: 192085 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/24/4062417.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_4062417
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 O2 P4 Si4'
_chemical_formula_weight         1290.69
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.08(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.24(3)
_cell_length_b                   13.746(7)
_cell_length_c                   20.021(8)
_cell_measurement_temperature    293(2)
_cell_volume                     6903(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.242
_cod_duplicate_entry             4062413
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Monolcinic' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4062417
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.32317(2) 0.67042(4) 0.50224(4) 0.0438(2) Uani 1 1 d . . .
P1 P 0.37414(5) 0.83188(11) 0.50910(9) 0.0414(4) Uani 1 1 d . . .
P2 P 0.21059(6) 0.64629(10) 0.40798(9) 0.0436(4) Uani 1 1 d . . .
Si1 Si 0.36043(9) 0.47035(14) 0.58120(15) 0.0826(8) Uani 1 1 d . . .
Si2 Si 0.42058(7) 0.68636(14) 0.42494(12) 0.0662(6) Uani 1 1 d . . .
O1 O 0.36371(13) 0.5832(3) 0.5573(2) 0.0594(13) Uani 1 1 d . . .
N1 N 0.37392(15) 0.7341(3) 0.4619(3) 0.0420(13) Uani 1 1 d . . .
N2 N 0.26900(16) 0.6105(3) 0.4454(3) 0.0515(14) Uani 1 1 d . . .
C1 C 0.17335(19) 0.7057(4) 0.4528(3) 0.0395(15) Uani 1 1 d . . .
C11 C 0.4405(2) 0.8469(4) 0.5683(3) 0.0482(16) Uani 1 1 d . . .
C12 C 0.4767(2) 0.9189(5) 0.5641(4) 0.064(2) Uani 1 1 d . . .
H12A H 0.4660 0.9679 0.5309 0.077 Uiso 1 1 calc R . .
C13 C 0.5285(3) 0.9191(6) 0.6084(5) 0.093(3) Uani 1 1 d . . .
H13A H 0.5521 0.9680 0.6050 0.111 Uiso 1 1 calc R . .
C14 C 0.5448(3) 0.8469(8) 0.6572(5) 0.105(3) Uani 1 1 d . . .
H14A H 0.5796 0.8471 0.6866 0.126 Uiso 1 1 calc R . .
C15 C 0.5105(3) 0.7738(6) 0.6636(4) 0.085(3) Uani 1 1 d . . .
H15A H 0.5219 0.7251 0.6968 0.102 Uiso 1 1 calc R . .
C16 C 0.4585(2) 0.7745(5) 0.6191(4) 0.073(2) Uani 1 1 d . . .
H16A H 0.4351 0.7256 0.6232 0.087 Uiso 1 1 calc R . .
C21 C 0.3601(2) 0.9407(4) 0.4553(4) 0.0481(17) Uani 1 1 d . . .
C22 C 0.3672(2) 1.0331(5) 0.4851(4) 0.070(2) Uani 1 1 d . . .
H22A H 0.3811 1.0416 0.5331 0.083 Uiso 1 1 calc R . .
C23 C 0.3525(3) 1.1129(6) 0.4397(6) 0.099(3) Uani 1 1 d . . .
H23A H 0.3565 1.1755 0.4581 0.119 Uiso 1 1 calc R . .
C24 C 0.3327(3) 1.1008(7) 0.3706(6) 0.101(4) Uani 1 1 d . . .
H24A H 0.3248 1.1554 0.3420 0.121 Uiso 1 1 calc R . .
C25 C 0.3239(3) 1.0128(6) 0.3414(5) 0.088(3) Uani 1 1 d . . .
H25A H 0.3090 1.0064 0.2934 0.105 Uiso 1 1 calc R . .
C26 C 0.3374(2) 0.9302(5) 0.3840(4) 0.063(2) Uani 1 1 d . . .
H26A H 0.3310 0.8684 0.3644 0.076 Uiso 1 1 calc R . .
C31 C 0.2096(3) 0.7223(5) 0.3344(4) 0.0583(18) Uani 1 1 d . . .
C32 C 0.2506(3) 0.7163(7) 0.3032(4) 0.091(3) Uani 1 1 d . . .
H32A H 0.2777 0.6712 0.3205 0.110 Uiso 1 1 calc R . .
C33 C 0.2527(4) 0.7738(9) 0.2484(6) 0.121(4) Uani 1 1 d . . .
H33A H 0.2812 0.7684 0.2298 0.146 Uiso 1 1 calc R . .
C34 C 0.2135(5) 0.8382(9) 0.2213(6) 0.131(5) Uani 1 1 d . . .
H34A H 0.2149 0.8766 0.1836 0.157 Uiso 1 1 calc R . .
C35 C 0.1726(5) 0.8480(7) 0.2478(5) 0.125(4) Uani 1 1 d . . .
H35A H 0.1458 0.8929 0.2286 0.150 Uiso 1 1 calc R . .
C36 C 0.1703(3) 0.7897(5) 0.3050(5) 0.090(3) Uani 1 1 d . . .
H36A H 0.1417 0.7969 0.3232 0.108 Uiso 1 1 calc R . .
C41 C 0.1729(2) 0.5377(4) 0.3711(4) 0.0501(17) Uani 1 1 d . . .
C42 C 0.1223(3) 0.5422(5) 0.3259(4) 0.070(2) Uani 1 1 d . . .
H42A H 0.1069 0.6024 0.3115 0.084 Uiso 1 1 calc R . .
C43 C 0.0935(3) 0.4572(7) 0.3011(5) 0.097(3) Uani 1 1 d . . .
H43A H 0.0590 0.4606 0.2710 0.116 Uiso 1 1 calc R . .
C44 C 0.1171(4) 0.3693(6) 0.3220(6) 0.104(3) Uani 1 1 d . . .
H44A H 0.0982 0.3123 0.3066 0.124 Uiso 1 1 calc R . .
C45 C 0.1677(4) 0.3640(5) 0.3647(5) 0.085(3) Uani 1 1 d . . .
H45A H 0.1836 0.3036 0.3774 0.101 Uiso 1 1 calc R . .
C46 C 0.1953(2) 0.4470(4) 0.3892(4) 0.061(2) Uani 1 1 d . . .
H46A H 0.2300 0.4424 0.4186 0.074 Uiso 1 1 calc R . .
C51 C 0.3606(4) 0.3874(6) 0.5090(6) 0.141(4) Uani 1 1 d . . .
H51A H 0.3291 0.3980 0.4707 0.212 Uiso 1 1 calc R . .
H51B H 0.3611 0.3213 0.5247 0.212 Uiso 1 1 calc R . .
H51C H 0.3916 0.3995 0.4941 0.212 Uiso 1 1 calc R . .
C52 C 0.4218(3) 0.4502(6) 0.6547(5) 0.146(5) Uani 1 1 d . . .
H52A H 0.4525 0.4619 0.6391 0.219 Uiso 1 1 calc R . .
H52B H 0.4224 0.3843 0.6708 0.219 Uiso 1 1 calc R . .
H52C H 0.4221 0.4939 0.6922 0.219 Uiso 1 1 calc R . .
C53 C 0.3007(3) 0.4475(6) 0.6078(6) 0.140(4) Uani 1 1 d . . .
H53A H 0.2697 0.4553 0.5683 0.209 Uiso 1 1 calc R . .
H53B H 0.2993 0.4929 0.6437 0.209 Uiso 1 1 calc R . .
H53C H 0.3018 0.3824 0.6255 0.209 Uiso 1 1 calc R . .
C54 C 0.4494(3) 0.7813(6) 0.3836(6) 0.144(4) Uani 1 1 d . . .
H54A H 0.4219 0.8109 0.3467 0.216 Uiso 1 1 calc R . .
H54B H 0.4757 0.7532 0.3647 0.216 Uiso 1 1 calc R . .
H54C H 0.4659 0.8297 0.4177 0.216 Uiso 1 1 calc R . .
C55 C 0.3892(3) 0.5932(8) 0.3633(7) 0.198(6) Uani 1 1 d . . .
H55A H 0.3589 0.6202 0.3288 0.296 Uiso 1 1 calc R . .
H55B H 0.3776 0.5412 0.3874 0.296 Uiso 1 1 calc R . .
H55C H 0.4142 0.5686 0.3408 0.296 Uiso 1 1 calc R . .
C56 C 0.4788(3) 0.6331(6) 0.4926(5) 0.145(4) Uani 1 1 d . . .
H56A H 0.4962 0.6830 0.5249 0.218 Uiso 1 1 calc R . .
H56B H 0.5036 0.6065 0.4704 0.218 Uiso 1 1 calc R . .
H56C H 0.4667 0.5825 0.5173 0.218 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 N2 1.745(5) . ?
Ge1 O1 1.759(4) . ?
Ge1 C1 1.915(5) 7_566 ?
Ge1 N1 1.956(5) . ?
Ge1 P1 2.574(2) . ?
P1 N1 1.642(4) . ?
P1 C1 1.720(6) 7_566 ?
P1 C11 1.808(6) . ?
P1 C21 1.817(6) . ?
P2 N2 1.574(5) . ?
P2 C1 1.716(6) . ?
P2 C31 1.800(7) . ?
P2 C41 1.822(6) . ?
Si1 O1 1.633(4) . ?
Si1 C53 1.825(8) . ?
Si1 C51 1.841(10) . ?
Si1 C52 1.855(8) . ?
Si2 N1 1.734(5) . ?
Si2 C55 1.801(9) . ?
Si2 C54 1.824(8) . ?
Si2 C56 1.869(8) . ?
C1 P1 1.720(6) 7_566 ?
C1 Ge1 1.915(5) 7_566 ?
C11 C12 1.391(8) . ?
C11 C16 1.403(8) . ?
C12 C13 1.387(8) . ?
C13 C14 1.370(10) . ?
C14 C15 1.379(10) . ?
C15 C16 1.394(8) . ?
C21 C26 1.385(9) . ?
C21 C22 1.391(8) . ?
C22 C23 1.404(10) . ?
C23 C24 1.338(12) . ?
C24 C25 1.333(11) . ?
C25 C26 1.401(9) . ?
C31 C36 1.384(9) . ?
C31 C32 1.398(9) . ?
C32 C33 1.366(12) . ?
C33 C34 1.344(13) . ?
C34 C35 1.335(13) . ?
C35 C36 1.414(12) . ?
C41 C42 1.371(8) . ?
C41 C46 1.380(8) . ?
C42 C43 1.400(9) . ?
C43 C44 1.367(10) . ?
C44 C45 1.352(10) . ?
C45 C46 1.365(8) . ?
