#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/13/4061390.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_4061390
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0490886
_journal_year                    2005
_chemical_formula_sum            'C58 H46 Si2'
_chemical_formula_weight         799.13
_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                 104.9510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4024(9)
_cell_length_b                   19.9497(14)
_cell_length_c                   18.2523(13)
_cell_measurement_temperature    213(2)
_cell_volume                     4363.2(5)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.217
_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               4061390
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
Si1 Si 0.05443(4) 0.46503(2) 0.20707(3) 0.01879(11) Uani 1 1 d . . .
Si2 Si 0.15505(4) 0.48683(2) 0.33423(3) 0.01880(11) Uani 1 1 d . . .
C1 C -0.09767(13) 0.45331(8) 0.20245(9) 0.0201(3) Uani 1 1 d . . .
C2 C -0.15540(13) 0.50253(8) 0.15794(9) 0.0189(3) Uani 1 1 d . . .
C3 C -0.08812(13) 0.54930(8) 0.12278(9) 0.0192(3) Uani 1 1 d . . .
C4 C 0.02406(13) 0.53854(8) 0.14144(9) 0.0196(3) Uani 1 1 d . . .
C5 C 0.12300(15) 0.39493(10) 0.16842(11) 0.0265(4) Uani 1 1 d . . .
C6 C 0.17552(13) 0.57672(8) 0.36391(9) 0.0195(3) Uani 1 1 d . . .
C7 C 0.28597(13) 0.59127(8) 0.37766(9) 0.0185(3) Uani 1 1 d . . .
C8 C 0.35984(13) 0.53529(8) 0.36414(9) 0.0188(3) Uani 1 1 d . . .
C9 C 0.30873(13) 0.47551(8) 0.34356(9) 0.0197(3) Uani 1 1 d . . .
C10 C 0.09219(16) 0.43650(11) 0.39936(11) 0.0292(4) Uani 1 1 d . . .
C11 C -0.14106(13) 0.40496(8) 0.24916(9) 0.0205(3) Uani 1 1 d . . .
C12 C -0.09860(14) 0.33970(9) 0.25921(10) 0.0250(4) Uani 1 1 d . . .
C13 C -0.13213(15) 0.29491(9) 0.30728(11) 0.0280(4) Uani 1 1 d . . .
C14 C -0.20904(16) 0.31433(10) 0.34643(10) 0.0296(4) Uani 1 1 d . . .
C15 C -0.25246(16) 0.37877(10) 0.33705(10) 0.0288(4) Uani 1 1 d . . .
C16 C -0.21894(15) 0.42373(9) 0.28930(10) 0.0240(3) Uani 1 1 d . . .
C17 C -0.27869(13) 0.51303(8) 0.14198(9) 0.0195(3) Uani 1 1 d . . .
C18 C -0.35210(14) 0.46362(9) 0.10530(10) 0.0230(3) Uani 1 1 d . . .
C19 C -0.46676(15) 0.47340(9) 0.08960(11) 0.0278(4) Uani 1 1 d . . .
C20 C -0.50939(14) 0.53238(9) 0.11077(11) 0.0267(4) Uani 1 1 d . . .
C21 C -0.43727(15) 0.58196(9) 0.14699(11) 0.0270(4) Uani 1 1 d . . .
C22 C -0.32244(14) 0.57248(9) 0.16238(10) 0.0244(4) Uani 1 1 d . . .
C23 C -0.14477(13) 0.60610(9) 0.07475(9) 0.0210(3) Uani 1 1 d . . .
C24 C -0.22721(14) 0.59549(10) 0.00768(10) 0.0254(4) Uani 1 1 d . . .
C25 C -0.28093(15) 0.64961(11) -0.03415(11) 0.0323(4) Uani 1 1 d . . .
C26 C -0.25460(16) 0.71439(11) -0.00936(12) 0.0356(5) Uani 1 1 d . . .
C27 C -0.17188(17) 0.72567(10) 0.05673(13) 0.0342(4) Uani 1 1 d . . .
C28 C -0.11719(15) 0.67184(9) 0.09830(11) 0.0263(4) Uani 1 1 d . . .
C29 C 0.10449(13) 0.57741(8) 0.11138(9) 0.0202(3) Uani 1 1 d . . .
C30 C 0.08735(14) 0.58892(9) 0.03361(10) 0.0249(4) Uani 1 1 d . . .
C31 C 0.16244(16) 0.62729(10) 0.00654(11) 0.0286(4) Uani 1 1 d . . .
C32 C 0.25552(15) 0.65496(9) 0.05654(11) 0.0282(4) Uani 1 1 d . . .
C33 C 0.27462(14) 0.64281(9) 0.13357(11) 0.0260(4) Uani 1 1 d . . .
C34 C 0.20066(14) 0.60367(9) 0.16087(10) 0.0226(3) Uani 1 1 d . . .
C35 C 0.08850(13) 0.62436(8) 0.37358(10) 0.0208(3) Uani 1 1 d . . .
C36 C -0.00663(14) 0.63434(9) 0.31433(10) 0.0251(4) Uani 1 1 d . . .
C37 C -0.08689(15) 0.68131(10) 0.32067(11) 0.0290(4) Uani 1 1 d . . .
C38 C -0.07530(15) 0.71689(9) 0.38709(11) 0.0288(4) Uani 1 1 d . . .
C39 C 0.01710(16) 0.70566(10) 0.44756(12) 0.0323(4) Uani 1 1 d . . .
C40 C 0.09863(15) 0.66012(10) 0.44068(11) 0.0283(4) Uani 1 1 d . . .
C41 C 0.33449(13) 0.65875(8) 0.40045(9) 0.0190(3) Uani 1 1 d . . .
C42 C 0.29895(14) 0.71331(9) 0.35251(10) 0.0216(3) Uani 1 1 d . . .
C43 C 0.34684(14) 0.77615(9) 0.36978(10) 0.0240(4) Uani 1 1 d . . .
C44 C 0.43046(14) 0.78531(9) 0.43623(11) 0.0245(4) Uani 1 1 d . . .
C45 C 0.46481(14) 0.73186(9) 0.48509(10) 0.0247(4) Uani 1 1 d . . .
C46 C 0.41764(14) 0.66906(9) 0.46741(10) 0.0225(3) Uani 1 1 d . . .
C47 C 0.48150(13) 0.54814(8) 0.37411(9) 0.0189(3) Uani 1 1 d . . .
C48 C 0.51948(14) 0.60105(9) 0.33695(10) 0.0223(3) Uani 1 1 d . . .
C49 C 0.63318(15) 0.61289(9) 0.34839(10) 0.0262(4) Uani 1 1 d . . .
C50 C 0.71071(14) 0.57244(10) 0.39695(10) 0.0267(4) Uani 1 1 d . . .
C51 C 0.67399(15) 0.51970(9) 0.43385(10) 0.0263(4) Uani 1 1 d . . .
C52 C 0.56059(14) 0.50773(9) 0.42228(10) 0.0218(3) Uani 1 1 d . . .
C53 C 0.35917(13) 0.41457(8) 0.31965(10) 0.0216(3) Uani 1 1 d . . .
C54 C 0.42818(14) 0.41798(10) 0.26978(11) 0.0262(4) Uani 1 1 d . . .
C55 C 0.46684(16) 0.35974(11) 0.24339(12) 0.0332(4) Uani 1 1 d . . .
C56 C 0.43767(17) 0.29744(10) 0.26573(12) 0.0368(5) Uani 1 1 d . . .
C57 C 0.36977(17) 0.29310(10) 0.31516(12) 0.0348(4) Uani 1 1 d . . .
C58 C 0.33093(15) 0.35119(9) 0.34171(11) 0.0271(4) Uani 1 1 d . . .
H5A H 0.1419(18) 0.3560(12) 0.2034(13) 0.038(6) Uiso 1 1 d . . .
H5B H 0.0774(19) 0.3792(11) 0.1198(13) 0.038(6) Uiso 1 1 d . . .
H5C H 0.193(2) 0.4103(12) 0.1611(13) 0.039(6) Uiso 1 1 d . . .
H10A H 0.079(2) 0.3898(13) 0.3807(14) 0.048(7) Uiso 1 1 d . . .
H10B H 0.022(2) 0.4580(13) 0.4032(15) 0.056(7) Uiso 1 1 d . . .
H10C H 0.140(2) 0.4349(12) 0.4498(15) 0.048(7) Uiso 1 1 d . . .
H12 H -0.0466(18) 0.3249(11) 0.2310(12) 0.034(6) Uiso 1 1 d . . .
H13 H -0.1037(17) 0.2494(11) 0.3144(12) 0.030(5) Uiso 1 1 d . . .
H14 H -0.2312(18) 0.2823(11) 0.3809(13) 0.037(6) Uiso 1 1 d . . .
H15 H -0.305(2) 0.3927(12) 0.3645(14) 0.043(6) Uiso 1 1 d . . .
H16 H -0.2486(17) 0.4697(11) 0.2827(11) 0.028(5) Uiso 1 1 d . . .
H18 H -0.3242(17) 0.4233(11) 0.0907(12) 0.030(5) Uiso 1 1 d . . .
H19 H -0.5143(17) 0.4394(10) 0.0635(11) 0.026(5) Uiso 1 1 d . . .
H20 H -0.5886(18) 0.5388(11) 0.0984(12) 0.033(6) Uiso 1 1 d . . .
H21 H -0.4653(18) 0.6233(12) 0.1617(12) 0.037(6) Uiso 1 1 d . . .
H22 H -0.2728(19) 0.6072(12) 0.1898(13) 0.038(6) Uiso 1 1 d . . .
H24 H -0.2448(17) 0.5507(11) -0.0086(12) 0.030(5) Uiso 1 1 d . . .
H25 H -0.337(2) 0.6411(12) -0.0803(14) 0.041(6) Uiso 1 1 d . . .
H26 H -0.2897(19) 0.7498(12) -0.0381(13) 0.038(6) Uiso 1 1 d . . .
H27 H -0.1528(19) 0.7694(12) 0.0747(13) 0.042(6) Uiso 1 1 d . . .
H28 H -0.0599(18) 0.6790(11) 0.1457(12) 0.031(5) Uiso 1 1 d . . .
H30 H 0.0206(17) 0.5681(10) -0.0018(12) 0.028(5) Uiso 1 1 d . . .
H31 H 0.1502(18) 0.6359(11) -0.0480(13) 0.038(6) Uiso 1 1 d . . .
H32 H 0.3050(18) 0.6833(11) 0.0379(12) 0.032(5) Uiso 1 1 d . . .
H33 H 0.3389(17) 0.6631(10) 0.1684(12) 0.028(5) Uiso 1 1 d . . .
H34 H 0.2141(16) 0.5958(10) 0.2140(12) 0.024(5) Uiso 1 1 d . . .
H36 H -0.0150(18) 0.6095(11) 0.2674(13) 0.034(6) Uiso 1 1 d . . .
H37 H -0.1508(19) 0.6897(11) 0.2779(13) 0.039(6) Uiso 1 1 d . . .
H38 H -0.1315(19) 0.7508(12) 0.3906(13) 0.042(6) Uiso 1 1 d . . .
H39 H 0.0245(18) 0.7313(11) 0.4936(13) 0.033(6) Uiso 1 1 d . . .
H40 H 0.1646(18) 0.6535(11) 0.4833(13) 0.035(6) Uiso 1 1 d . . .
H42 H 0.2407(17) 0.7063(10) 0.3045(12) 0.030(5) Uiso 1 1 d . . .
H43 H 0.3232(16) 0.8124(11) 0.3358(11) 0.027(5) Uiso 1 1 d . . .
H44 H 0.4638(16) 0.8273(10) 0.4490(11) 0.025(5) Uiso 1 1 d . . .
H45 H 0.5199(18) 0.7371(11) 0.5317(13) 0.032(6) Uiso 1 1 d . . .
H46 H 0.4425(16) 0.6310(10) 0.5010(11) 0.023(5) Uiso 1 1 d . . .
H48 H 0.4655(16) 0.6310(10) 0.3031(11) 0.025(5) Uiso 1 1 d . . .
H49 H 0.6578(17) 0.6494(11) 0.3215(12) 0.030(5) Uiso 1 1 d . . .
H50 H 0.7889(19) 0.5802(11) 0.4056(12) 0.033(6) Uiso 1 1 d . . .
H51 H 0.7271(18) 0.4890(11) 0.4666(12) 0.033(6) Uiso 1 1 d . . .
H52 H 0.5366(17) 0.4714(11) 0.4468(12) 0.028(5) Uiso 1 1 d . . .
H54 H 0.4483(18) 0.4613(11) 0.2537(12) 0.032(5) Uiso 1 1 d . . .
H55 H 0.5154(19) 0.3627(11) 0.2102(13) 0.040(6) Uiso 1 1 d . . .
H56 H 0.462(2) 0.2584(13) 0.2499(14) 0.048(7) Uiso 1 1 d . . .
H57 H 0.351(2) 0.2491(13) 0.3306(13) 0.043(6) Uiso 1 1 d . . .
H58 H 0.2845(18) 0.3475(11) 0.3771(13) 0.036(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 C5 1.8670(18) . ?
Si1 C4 1.8695(17) . ?
Si1 C1 1.8810(16) . ?
Si1 Si2 2.3745(6) . ?
Si2 C6 1.8714(17) . ?
Si2 C10 1.8729(19) . ?
Si2 C9 1.8829(16) . ?
C1 C2 1.355(2) . ?
C1 C11 1.478(2) . ?
C2 C17 1.496(2) . ?
C2 C3 1.502(2) . ?
C3 C4 1.361(2) . ?
C3 C23 1.493(2) . ?
C4 C29 1.476(2) . ?
C5 H5A 0.99(2) . ?
C5 H5B 0.97(2) . ?
C5 H5C 0.96(2) . ?
C6 C7 1.359(2) . ?
C6 C35 1.482(2) . ?
C7 C41 1.489(2) . ?
C7 C8 1.505(2) . ?
C8 C9 1.357(2) . ?
C8 C47 1.495(2) . ?
C9 C53 1.484(2) . ?
C10 H10A 0.99(3) . ?
C10 H10B 0.99(3) . ?
C10 H10C 0.96(3) . ?
C11 C12 1.399(2) . ?
C11 C16 1.405(2) . ?
C12 C13 1.389(3) . ?
C12 H12 0.97(2) . ?
C13 C14 1.387(3) . ?
C13 H13 0.97(2) . ?
C14 C15 1.387(3) . ?
C14 H14 0.98(2) . ?
C15 C16 1.387(2) . ?
C15 H15 0.96(2) . ?
C16 H16 0.98(2) . ?
C17 C18 1.391(2) . ?
C17 C22 1.394(2) . ?
C18 C19 1.390(2) . ?
C18 H18 0.94(2) . ?
C19 C20 1.385(3) . ?
C19 H19 0.94(2) . ?
C20 C21 1.382(3) . ?
C20 H20 0.96(2) . ?
C21 C22 1.392(2) . ?
C21 H21 0.96(2) . ?
C22 H22 0.97(2) . ?
C23 C28 1.395(2) . ?
C23 C24 1.394(2) . ?
C24 C25 1.389(3) . ?
C24 H24 0.95(2) . ?
C25 C26 1.380(3) . ?
C25 H25 0.96(2) . ?
C26 C27 1.386(3) . ?
C26 H26 0.92(2) . ?
C27 C28 1.387(3) . ?
C27 H27 0.94(2) . ?
C28 H28 0.98(2) . ?
C29 C30 1.399(2) . ?
C29 C34 1.399(2) . ?
C30 C31 1.391(2) . ?
C30 H30 1.00(2) . ?
C31 C32 1.388(3) . ?
C31 H31 0.98(2) . ?
C32 C33 1.386(3) . ?
C32 H32 0.96(2) . ?
C33 C34 1.391(2) . ?
C33 H33 0.97(2) . ?
C34 H34 0.95(2) . ?
C35 C40 1.395(2) . ?
C35 C36 1.394(2) . ?
C36 C37 1.393(2) . ?
C36 H36 0.97(2) . ?
C37 C38 1.380(3) . ?
C37 H37 0.97(2) . ?
C38 C39 1.389(3) . ?
C38 H38 0.99(2) . ?
C39 C40 1.389(3) . ?
C39 H39 0.97(2) . ?
C40 H40 0.98(2) . ?
C41 C42 1.395(2) . ?
C41 C46 1.396(2) . ?
C42 C43 1.388(2) . ?
C42 H42 0.99(2) . ?
C43 C44 1.390(3) . ?
C43 H43 0.95(2) . ?
C44 C45 1.385(3) . ?
C44 H44 0.94(2) . ?
C45 C46 1.385(2) . ?
C45 H45 0.95(2) . ?
C46 H46 0.97(2) . ?
C47 C52 1.393(2) . ?
C47 C48 1.400(2) . ?
C48 C49 1.391(2) . ?
C48 H48 0.99(2) . ?
C49 C50 1.386(3) . ?
C49 H49 0.97(2) . ?
C50 C51 1.388(3) . ?
C50 H50 0.95(2) . ?
C51 C52 1.388(2) . ?
C51 H51 0.98(2) . ?
C52 H52 0.94(2) . ?
C53 C58 1.399(2) . ?
C53 C54 1.403(2) . ?
C54 C55 1.390(3) . ?
C54 H54 0.97(2) . ?
C55 C56 1.385(3) . ?
C55 H55 0.96(2) . ?
C56 C57 1.387(3) . ?
C56 H56 0.91(3) . ?
C57 C58 1.389(3) . ?
C57 H57 0.97(2) . ?
C58 H58 0.97(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21152991
