#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/30/4063080.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_4063080
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049878f
_journal_year                    2004
_chemical_formula_sum            'C54 H46 N8 Si2'
_chemical_formula_weight         863.17
_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                92.261(2)
_cell_angle_beta                 109.800(2)
_cell_angle_gamma                109.826(2)
_cell_formula_units_Z            1
_cell_length_a                   9.0316(11)
_cell_length_b                   11.7209(15)
_cell_length_c                   12.7278(16)
_cell_measurement_temperature    173(2)
_cell_volume                     1174.3(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.221
_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               4063080
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
Si1 Si 0.16135(6) 0.30454(5) 0.03484(5) 0.03715(16) Uani 1 1 d . . .
N1 N 0.35473(19) 0.10404(14) 0.39887(13) 0.0338(4) Uani 1 1 d . . .
N2 N 0.5297(2) 0.22938(15) 0.58379(14) 0.0423(4) Uani 1 1 d . . .
N3 N 0.79735(18) 0.42039(14) 0.31756(13) 0.0340(4) Uani 1 1 d . . .
N4 N 0.9306(2) 0.27381(15) 0.37899(15) 0.0386(4) Uani 1 1 d . . .
C1 C 0.1678(3) 0.2223(3) -0.09166(19) 0.0492(6) Uani 1 1 d . . .
H1A H 0.146(3) 0.133(3) -0.091(2) 0.073(9) Uiso 1 1 d . . .
H1B H 0.281(3) 0.256(2) -0.094(2) 0.064(8) Uiso 1 1 d . . .
H1C H 0.085(3) 0.234(2) -0.160(2) 0.054(7) Uiso 1 1 d . . .
C2 C 0.2109(3) 0.4713(2) 0.0247(3) 0.0564(6) Uani 1 1 d . . .
H2A H 0.140(3) 0.485(2) -0.044(2) 0.066(8) Uiso 1 1 d . . .
H2B H 0.332(4) 0.519(2) 0.033(2) 0.066(8) Uiso 1 1 d . . .
H2C H 0.201(4) 0.515(3) 0.087(3) 0.084(10) Uiso 1 1 d . . .
C3 C 0.5774(2) 0.25921(17) 0.35712(16) 0.0323(4) Uani 1 1 d . . .
H3 H 0.657(2) 0.2494(17) 0.4168(17) 0.029(5) Uiso 1 1 d . . .
C4 C 0.4052(2) 0.18946(17) 0.32908(15) 0.0312(4) Uani 1 1 d . . .
C5 C 0.2812(2) 0.20457(17) 0.23556(16) 0.0331(4) Uani 1 1 d . . .
H5 H 0.159(3) 0.1517(19) 0.2173(18) 0.039(5) Uiso 1 1 d . . .
C6 C 0.3263(2) 0.28971(18) 0.16638(16) 0.0333(4) Uani 1 1 d . . .
C7 C 0.4996(2) 0.35997(18) 0.19533(16) 0.0343(4) Uani 1 1 d . . .
H7 H 0.538(3) 0.421(2) 0.1486(19) 0.047(6) Uiso 1 1 d . . .
C8 C 0.6232(2) 0.34521(17) 0.28995(16) 0.0322(4) Uani 1 1 d . . .
C9 C 0.2202(3) -0.00966(19) 0.35973(19) 0.0425(5) Uani 1 1 d . . .
H9 H 0.166(3) -0.042(2) 0.277(2) 0.052(7) Uiso 1 1 d . . .
C10 C 0.1877(3) -0.0599(2) 0.44716(19) 0.0467(5) Uani 1 1 d . . .
H10 H 0.105(3) -0.138(2) 0.444(2) 0.056(7) Uiso 1 1 d . . .
C11 C 0.3334(3) 0.0328(2) 0.6644(2) 0.0523(6) Uani 1 1 d . . .
H11 H 0.263(3) -0.032(3) 0.689(2) 0.070(8) Uiso 1 1 d . . .
C12 C 0.4588(4) 0.1389(2) 0.7365(2) 0.0598(7) Uani 1 1 d . . .
H12 H 0.476(4) 0.152(3) 0.813(3) 0.080(9) Uiso 1 1 d . . .
C13 C 0.5512(3) 0.2316(2) 0.69340(19) 0.0547(6) Uani 1 1 d . . .
H13 H 0.637(3) 0.307(2) 0.743(2) 0.058(7) Uiso 1 1 d . . .
C14 C 0.4072(2) 0.12650(17) 0.51639(16) 0.0334(4) Uani 1 1 d . . .
C15 C 0.3048(3) 0.02584(18) 0.54915(18) 0.0397(5) Uani 1 1 d . . .
C16 C 0.8577(3) 0.54411(18) 0.30865(18) 0.0395(5) Uani 1 1 d . . .
H16 H 0.782(3) 0.5849(18) 0.2834(17) 0.036(5) Uiso 1 1 d . . .
C17 C 1.0300(3) 0.58952(19) 0.34324(19) 0.0419(5) Uani 1 1 d . . .
H17 H 1.095(3) 0.669(2) 0.347(2) 0.055(7) Uiso 1 1 d . . .
C18 C 1.2409(2) 0.4772(2) 0.42242(19) 0.0411(5) Uani 1 1 d . . .
H18 H 1.336(3) 0.542(2) 0.4358(19) 0.045(6) Uiso 1 1 d . . .
C19 C 1.2385(3) 0.3633(2) 0.4459(2) 0.0437(5) Uani 1 1 d . . .
H19 H 1.344(3) 0.349(2) 0.481(2) 0.048(6) Uiso 1 1 d . . .
C20 C 1.0839(3) 0.2651(2) 0.4221(2) 0.0429(5) Uani 1 1 d . . .
H20 H 1.084(3) 0.183(2) 0.4367(18) 0.042(6) Uiso 1 1 d . . .
C21 C 0.9376(2) 0.38633(17) 0.36065(16) 0.0329(4) Uani 1 1 d . . .
C22 C 1.0848(2) 0.49127(17) 0.37749(17) 0.0358(4) Uani 1 1 d . . .
C23 C -0.0499(2) 0.2334(2) 0.04697(18) 0.0405(5) Uani 1 1 d . . .
H23 H -0.070(3) 0.276(2) 0.109(2) 0.071(8) Uiso 1 1 d . . .
C24 C -0.1676(2) 0.1241(2) -0.00855(18) 0.0398(5) Uani 1 1 d . . .
H24 H -0.142(3) 0.077(2) -0.059(2) 0.051(7) Uiso 1 1 d . . .
C25 C -0.3358(2) 0.06137(18) -0.00122(16) 0.0364(4) Uani 1 1 d . . .
C26 C -0.3917(3) 0.1111(2) 0.07230(18) 0.0415(5) Uani 1 1 d . . .
H26 H -0.322(3) 0.186(2) 0.123(2) 0.052(7) Uiso 1 1 d . . .
C27 C -0.4476(3) -0.0510(2) -0.07300(18) 0.0424(5) Uani 1 1 d . . .
H27 H -0.406(3) -0.0898(19) -0.1219(19) 0.045(6) Uiso 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
Si1 C23 1.868(2) . ?
Si1 C2 1.871(3) . ?
Si1 C1 1.872(2) . ?
Si1 C6 1.8873(19) . ?
N1 C14 1.391(2) . ?
N1 C9 1.393(2) . ?
N1 C4 1.426(2) . ?
N2 C14 1.336(2) . ?
N2 C13 1.340(3) . ?
N3 C16 1.390(2) . ?
N3 C21 1.398(2) . ?
N3 C8 1.426(2) . ?
N4 C21 1.332(3) . ?
N4 C20 1.347(3) . ?
C3 C8 1.394(3) . ?
C3 C4 1.397(3) . ?
C4 C5 1.397(3) . ?
C5 C6 1.405(3) . ?
C6 C7 1.405(3) . ?
C7 C8 1.401(3) . ?
C9 C10 1.351(3) . ?
C10 C15 1.435(3) . ?
C11 C12 1.386(3) . ?
C11 C15 1.395(3) . ?
C12 C13 1.386(3) . ?
C14 C15 1.407(3) . ?
C16 C17 1.362(3) . ?
C17 C22 1.428(3) . ?
C18 C19 1.375(3) . ?
C18 C22 1.401(3) . ?
C19 C20 1.401(3) . ?
C21 C22 1.415(3) . ?
C23 C24 1.329(3) . ?
C24 C25 1.483(3) . ?
C25 C26 1.395(3) . ?
C25 C27 1.402(3) . ?
C26 C27 1.385(3) 2_455 ?
C27 C26 1.385(3) 2_455 ?
