#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/16/4061665.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_4061665
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050501z
_journal_year                    2005
_chemical_formula_sum            'C27 H41 N O2 S Si2'
_chemical_formula_weight         499.85
_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                 94.279(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.485(5)
_cell_length_b                   7.9331(13)
_cell_length_c                   24.546(4)
_cell_measurement_temperature    158(2)
_cell_volume                     5725.4(17)
_diffrn_ambient_temperature      158(2)
_exptl_crystal_density_diffrn    1.160
_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      'C 2/c'
_cod_database_code               4061665
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
S1 S 0.207634(15) 0.06812(6) 0.390246(19) 0.02081(12) Uani 1 1 d . . .
Si1 Si 0.137447(16) 0.23401(6) 0.31511(2) 0.01630(12) Uani 1 1 d . . .
Si2 Si 0.005036(17) 0.52751(7) 0.37720(2) 0.02369(14) Uani 1 1 d . . .
O1 O 0.20631(4) -0.03791(17) 0.34272(5) 0.0254(3) Uani 1 1 d . . .
O2 O 0.24705(4) 0.17214(19) 0.40230(6) 0.0301(3) Uani 1 1 d . . .
N1 N 0.16145(5) 0.18291(19) 0.38276(6) 0.0176(3) Uani 1 1 d . . .
C1 C 0.08790(6) 0.3571(2) 0.33375(7) 0.0212(4) Uani 1 1 d . . .
C2 C 0.05465(6) 0.4282(2) 0.34857(8) 0.0237(4) Uani 1 1 d . . .
C3 C -0.02970(9) 0.3582(4) 0.40509(12) 0.0461(7) Uani 1 1 d . . .
C4 C 0.02802(9) 0.6691(4) 0.43257(12) 0.0472(7) Uani 1 1 d . . .
C5 C -0.02776(8) 0.6435(4) 0.32178(11) 0.0368(5) Uani 1 1 d . . .
C6 C 0.17644(6) 0.3829(2) 0.28022(8) 0.0216(4) Uani 1 1 d . . .
C7 C 0.19058(8) 0.5252(3) 0.32069(10) 0.0304(5) Uani 1 1 d . . .
C8 C 0.21985(7) 0.2997(3) 0.26179(10) 0.0293(5) Uani 1 1 d . . .
C9 C 0.15021(8) 0.4635(3) 0.23033(9) 0.0295(5) Uani 1 1 d . . .
C10 C 0.11120(6) 0.0502(2) 0.27321(8) 0.0214(4) Uani 1 1 d . . .
C11 C 0.09355(8) -0.0832(3) 0.31136(9) 0.0301(5) Uani 1 1 d . . .
C12 C 0.14304(8) -0.0339(3) 0.23466(9) 0.0299(5) Uani 1 1 d . . .
C13 C 0.06995(8) 0.1189(3) 0.23748(10) 0.0340(5) Uani 1 1 d . . .
C14 C 0.15586(6) 0.3011(2) 0.42933(8) 0.0211(4) Uani 1 1 d . . .
C15 C 0.13082(6) 0.2281(2) 0.47568(8) 0.0214(4) Uani 1 1 d . . .
C16 C 0.14678(7) 0.2597(3) 0.52915(9) 0.0330(5) Uani 1 1 d . . .
C17 C 0.12427(8) 0.1959(4) 0.57275(10) 0.0420(6) Uani 1 1 d . . .
C18 C 0.08607(8) 0.0992(3) 0.56279(10) 0.0390(6) Uani 1 1 d . . .
C19 C 0.06956(8) 0.0674(3) 0.50986(11) 0.0396(6) Uani 1 1 d . . .
C20 C 0.09167(7) 0.1322(3) 0.46632(9) 0.0310(5) Uani 1 1 d . . .
C21 C 0.20086(6) -0.0539(2) 0.44898(8) 0.0211(4) Uani 1 1 d . . .
C22 C 0.22610(7) -0.0145(3) 0.49703(9) 0.0311(5) Uani 1 1 d . . .
C23 C 0.21823(8) -0.1003(3) 0.54436(9) 0.0338(5) Uani 1 1 d . . .
C24 C 0.18552(7) -0.2245(3) 0.54487(8) 0.0269(4) Uani 1 1 d . . .
C25 C 0.16116(7) -0.2664(3) 0.49587(9) 0.0302(5) Uani 1 1 d . . .
C26 C 0.16885(7) -0.1822(3) 0.44813(8) 0.0270(4) Uani 1 1 d . . .
C27 C 0.17519(10) -0.3096(4) 0.59744(10) 0.0410(6) Uani 1 1 d . . .
H3A H -0.0126(10) 0.295(4) 0.4320(13) 0.067(9) Uiso 1 1 d . . .
H3B H -0.0399(10) 0.283(4) 0.3782(13) 0.073(10) Uiso 1 1 d . . .
H3C H -0.0550(11) 0.405(4) 0.4198(13) 0.081(11) Uiso 1 1 d . . .
H4A H 0.0035(10) 0.717(4) 0.4502(11) 0.060(8) Uiso 1 1 d . . .
H4B H 0.0481(12) 0.756(4) 0.4207(13) 0.082(11) Uiso 1 1 d . . .
H4C H 0.0445(11) 0.607(4) 0.4595(13) 0.075(10) Uiso 1 1 d . . .
H5A H -0.0105(9) 0.744(4) 0.3116(11) 0.055(8) Uiso 1 1 d . . .
H5B H -0.0553(10) 0.683(4) 0.3328(12) 0.067(9) Uiso 1 1 d . . .
H5C H -0.0361(10) 0.573(4) 0.2905(13) 0.076(10) Uiso 1 1 d . . .
H7A H 0.1628(8) 0.587(3) 0.3322(9) 0.036(6) Uiso 1 1 d . . .
H7B H 0.2090(8) 0.479(3) 0.3516(10) 0.037(6) Uiso 1 1 d . . .
H7C H 0.2082(8) 0.607(3) 0.3042(10) 0.048(7) Uiso 1 1 d . . .
H8A H 0.2391(8) 0.253(3) 0.2917(10) 0.044(7) Uiso 1 1 d . . .
H8B H 0.2123(8) 0.205(3) 0.2360(10) 0.040(7) Uiso 1 1 d . . .
H8C H 0.2373(7) 0.386(3) 0.2435(9) 0.036(6) Uiso 1 1 d . . .
H9A H 0.1235(8) 0.521(3) 0.2409(9) 0.034(6) Uiso 1 1 d . . .
H9B H 0.1400(7) 0.381(3) 0.2013(9) 0.036(6) Uiso 1 1 d . . .
H9C H 0.1704(9) 0.549(3) 0.2151(10) 0.051(7) Uiso 1 1 d . . .
H11A H 0.0740(8) -0.031(3) 0.3374(9) 0.035(6) Uiso 1 1 d . . .
H11B H 0.0769(7) -0.171(3) 0.2902(9) 0.029(6) Uiso 1 1 d . . .
H11C H 0.1193(8) -0.136(3) 0.3329(9) 0.037(6) Uiso 1 1 d . . .
H12A H 0.1509(8) 0.043(3) 0.2065(10) 0.039(7) Uiso 1 1 d . . .
H12B H 0.1697(8) -0.076(3) 0.2542(10) 0.037(6) Uiso 1 1 d . . .
H12C H 0.1266(7) -0.131(3) 0.2146(9) 0.037(6) Uiso 1 1 d . . .
H13A H 0.0462(9) 0.161(3) 0.2583(11) 0.054(8) Uiso 1 1 d . . .
H13B H 0.0564(7) 0.026(3) 0.2153(9) 0.033(6) Uiso 1 1 d . . .
H13C H 0.0797(8) 0.212(3) 0.2121(10) 0.042(7) Uiso 1 1 d . . .
H14A H 0.1872(6) 0.343(2) 0.4426(8) 0.018(5) Uiso 1 1 d . . .
H14B H 0.1388(7) 0.403(3) 0.4142(8) 0.023(5) Uiso 1 1 d . . .
H16 H 0.1738(8) 0.320(3) 0.5362(10) 0.045(7) Uiso 1 1 d . . .
H17 H 0.1372(9) 0.218(3) 0.6098(11) 0.055(8) Uiso 1 1 d . . .
H18 H 0.0713(9) 0.053(3) 0.5917(11) 0.050(7) Uiso 1 1 d . . .
H19 H 0.0433(9) -0.001(3) 0.5023(10) 0.045(7) Uiso 1 1 d . . .
H20 H 0.0805(7) 0.110(3) 0.4301(9) 0.032(6) Uiso 1 1 d . . .
H22 H 0.2478(8) 0.073(3) 0.4966(10) 0.045(7) Uiso 1 1 d . . .
H23 H 0.2346(8) -0.071(3) 0.5769(10) 0.046(7) Uiso 1 1 d . . .
H25 H 0.1395(8) -0.356(3) 0.4936(9) 0.035(6) Uiso 1 1 d . . .
H26 H 0.1515(7) -0.209(3) 0.4146(9) 0.036(6) Uiso 1 1 d . . .
H27A H 0.1507(14) -0.267(5) 0.6085(15) 0.106(14) Uiso 1 1 d . . .
H27B H 0.1990(12) -0.308(4) 0.6237(14) 0.086(11) Uiso 1 1 d . . .
H27C H 0.1715(15) -0.423(6) 0.5947(19) 0.141(18) 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
S1 O1 1.4363(14) . ?
S1 O2 1.4379(14) . ?
S1 N1 1.6370(15) . ?
S1 C21 1.760(2) . ?
Si1 N1 1.8020(16) . ?
Si1 C1 1.8431(19) . ?
Si1 C6 1.8967(19) . ?
Si1 C10 1.9139(19) . ?
Si2 C2 1.846(2) . ?
Si2 C3 1.851(3) . ?
Si2 C4 1.852(3) . ?
Si2 C5 1.854(2) . ?
N1 C14 1.497(2) . ?
C1 C2 1.210(3) . ?
C6 C9 1.538(3) . ?
C6 C8 1.538(3) . ?
C6 C7 1.540(3) . ?
C10 C11 1.530(3) . ?
C10 C12 1.535(3) . ?
C10 C13 1.545(3) . ?
C14 C15 1.517(3) . ?
C15 C16 1.384(3) . ?
C15 C20 1.387(3) . ?
C16 C17 1.396(3) . ?
C17 C18 1.370(4) . ?
C18 C19 1.376(4) . ?
C19 C20 1.391(3) . ?
C21 C22 1.383(3) . ?
C21 C26 1.387(3) . ?
C22 C23 1.381(3) . ?
C23 C24 1.380(3) . ?
C24 C25 1.394(3) . ?
C24 C27 1.507(3) . ?
C25 C26 1.382(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21152625
