#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:28:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178512 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/15/4061514.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_4061514
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050265s
_journal_year                    2005
_chemical_formula_moiety         'C36 H52 O2 Si4 Sn2'
_chemical_formula_sum            'C36 H52 O2 Si4 Sn2'
_chemical_formula_weight         866.52
_chemical_melting_point          513.0(10)
_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                 96.152(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1771(6)
_cell_length_b                   17.7623(16)
_cell_length_c                   17.1867(13)
_cell_measurement_temperature    293(2)
_cell_volume                     2178.4(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.321
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '512-514' was changed to '513.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4061514
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
C2 C 0.1749(7) 0.2153(3) -0.0051(2) 0.1416(19) Uani 1 1 d . . .
H2A H 0.2547 0.2093 -0.0461 0.212 Uiso 1 1 calc R . .
H2B H 0.0623 0.1866 -0.0174 0.212 Uiso 1 1 calc R . .
H2C H 0.2390 0.1979 0.0435 0.212 Uiso 1 1 calc R . .
C3 C 0.3506(5) 0.3963(4) 0.0265(3) 0.150(2) Uani 1 1 d . . .
H3A H 0.4269 0.3895 -0.0155 0.225 Uiso 1 1 calc R . .
H3B H 0.4194 0.3808 0.0748 0.225 Uiso 1 1 calc R . .
H3C H 0.3174 0.4485 0.0299 0.225 Uiso 1 1 calc R . .
C4 C -0.6702(6) 0.3011(3) 0.2717(3) 0.1382(18) Uani 1 1 d . . .
H4A H -0.7332 0.3157 0.2219 0.207 Uiso 1 1 calc R . .
H4B H -0.7545 0.3060 0.3112 0.207 Uiso 1 1 calc R . .
H4C H -0.6297 0.2498 0.2692 0.207 Uiso 1 1 calc R . .
C5 C -0.3386(6) 0.3369(3) 0.3915(2) 0.1232(17) Uani 1 1 d . . .
H5A H -0.2328 0.3697 0.4027 0.185 Uiso 1 1 calc R . .
H5B H -0.2961 0.2858 0.3898 0.185 Uiso 1 1 calc R . .
H5C H -0.4209 0.3420 0.4317 0.185 Uiso 1 1 calc R . .
C6 C -0.1910(7) 0.5062(3) -0.3955(3) 0.161(2) Uani 1 1 d . . .
H6A H -0.0995 0.5399 -0.3699 0.242 Uiso 1 1 calc R . .
H6B H -0.2559 0.5308 -0.4402 0.242 Uiso 1 1 calc R . .
H6C H -0.1293 0.4620 -0.4122 0.242 Uiso 1 1 calc R . .
C7 C -0.5413(7) 0.4136(3) -0.3736(3) 0.173(3) Uani 1 1 d . . .
H7A H -0.6271 0.4006 -0.3366 0.260 Uiso 1 1 calc R . .
H7B H -0.4818 0.3688 -0.3902 0.260 Uiso 1 1 calc R . .
H7C H -0.6084 0.4377 -0.4182 0.260 Uiso 1 1 calc R . .
C11 C -0.0686(4) 0.3425(2) 0.09623(19) 0.0706(9) Uani 1 1 d . . .
C12 C -0.1080(5) 0.4108(2) 0.1292(2) 0.0794(10) Uani 1 1 d . . .
H12 H -0.0545 0.4542 0.1110 0.095 Uiso 1 1 calc R . .
C13 C -0.2227(4) 0.4173(2) 0.1877(2) 0.0741(9) Uani 1 1 d . . .
H13 H -0.2450 0.4649 0.2075 0.089 Uiso 1 1 calc R . .
C14 C -0.3062(5) 0.35540(19) 0.21824(18) 0.0668(9) Uani 1 1 d . . .
C15 C -0.2657(6) 0.2869(2) 0.1856(3) 0.1061(13) Uani 1 1 d . . .
H15 H -0.3188 0.2437 0.2042 0.127 Uiso 1 1 calc R . .
C16 C -0.1519(6) 0.2797(2) 0.1275(3) 0.1030(13) Uani 1 1 d . . .
H16 H -0.1292 0.2321 0.1082 0.124 Uiso 1 1 calc R . .
C21 C -0.0458(4) 0.37148(19) -0.09962(18) 0.0666(8) Uani 1 1 d . . .
C22 C 0.0350(5) 0.3742(2) -0.1690(2) 0.0777(10) Uani 1 1 d . . .
H22 H 0.1550 0.3548 -0.1704 0.093 Uiso 1 1 calc R . .
C23 C -0.0576(5) 0.4049(2) -0.23638(19) 0.0793(10) Uani 1 1 d . . .
H23 H 0.0026 0.4060 -0.2817 0.095 Uiso 1 1 calc R . .
C24 C -0.2358(5) 0.43393(18) -0.23850(19) 0.0678(9) Uani 1 1 d . . .
C25 C -0.3167(5) 0.4300(2) -0.1692(2) 0.0970(12) Uani 1 1 d . . .
H25 H -0.4372 0.4489 -0.1676 0.116 Uiso 1 1 calc R . .
C26 C -0.2231(5) 0.3988(2) -0.1018(2) 0.0937(12) Uani 1 1 d . . .
H26 H -0.2839 0.3965 -0.0567 0.112 Uiso 1 1 calc R . .
O2 O -0.5331(4) 0.44820(15) 0.29978(15) 0.1019(8) Uani 1 1 d . . .
Si1 Si -0.46524(14) 0.36241(6) 0.29618(5) 0.0735(3) Uani 1 1 d . . .
Si2 Si -0.36014(15) 0.47916(6) -0.32701(6) 0.0858(3) Uani 1 1 d . . .
Sn1 Sn 0.10537(3) 0.331042(16) 0.005360(14) 0.08348(14) 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
C2 Sn1 2.127(5) . ?
C3 Sn1 2.107(4) . ?
C4 Si1 1.842(4) . ?
C5 Si1 1.843(4) . ?
C6 Si2 1.844(4) . ?
C7 Si2 1.861(5) . ?
C11 C12 1.381(5) . ?
C11 C16 1.400(5) . ?
C11 Sn1 2.111(3) . ?
C12 C13 1.370(4) . ?
C13 C14 1.383(4) . ?
C14 C15 1.383(5) . ?
C14 Si1 1.855(4) . ?
C15 C16 1.362(5) . ?
C21 C26 1.359(4) . ?
C21 C22 1.381(4) . ?
C21 Sn1 2.128(3) . ?
C22 C23 1.385(4) . ?
C23 C24 1.375(4) . ?
C24 C25 1.382(5) . ?
C24 Si2 1.862(3) . ?
C25 C26 1.391(5) . ?
O2 Si2 1.596(3) 3_465 ?
O2 Si1 1.603(3) . ?
Si2 O2 1.596(3) 3_465 ?
