#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/06/4020666.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_4020666
loop_
_publ_author_name
'Hajime Maeda'
'Ko-ichi Nishimura'
'Kazuhiko Mizuno'
'Minoru Yamaji'
'Juro Oshima'
'Seiji Tobita'
_publ_section_title
;
 Synthesis and Photochemical Properties of Stilbenophanes
 Tethered by Silyl Chains. Control of (2π+2π)
 Photocycloaddition, Cis-Trans Photoisomerization,
 and Photocyclization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9693
_journal_page_last               9701
_journal_paper_doi               10.1021/jo050914+
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C56 H68 Si4 '
_chemical_formula_sum            'C56 H68 Si4'
_chemical_formula_weight         853.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.289(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6318(6)
_cell_length_b                   18.6066(8)
_cell_length_c                   13.2326(7)
_cell_measurement_temperature    296.1
_cell_volume                     2649.9(2)
_exptl_crystal_density_diffrn    1.070
_cod_depositor_comments
;
 Changing the space group from 'P 1' to '-P 2yn' after consulting
 the original publication. All related space group information was
 changed accordingly.

 Antanas Vaitkus,
 2017-07-07
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C56 H68 Si4 '
_cod_database_code               4020666
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 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
Si(1) Si 2.0054 -0.2807 0.8564 0.0565(5) Uani 1.00 1 d . . .
Si(2) Si 2.1905 0.0639 0.8522 0.0542(5) Uani 1.00 1 d . . .
C(1) C 0.9783 -0.0459 0.3700 0.057(2) Uani 1.00 1 d . . .
C(2) C 0.9892 -0.1089 0.4277 0.069(2) Uani 1.00 1 d . . .
C(3) C 1.1050 -0.1325 0.5024 0.076(2) Uani 1.00 1 d . . .
C(4) C 1.2119 -0.0939 0.5187 0.064(2) Uani 1.00 1 d . . .
C(5) C 1.2015 -0.0305 0.4599 0.066(2) Uani 1.00 1 d . . .
C(6) C 1.0853 -0.0069 0.3864 0.069(2) Uani 1.00 1 d . . .
C(7) C 1.3337 -0.1253 0.5994 0.083(2) Uani 1.00 1 d . . .
C(8) C 1.4387 -0.1009 0.6285 0.086(3) Uani 1.00 1 d . . .
C(9) C 1.5590 -0.1364 0.7059 0.069(2) Uani 1.00 1 d . . .
C(10) C 1.5650 -0.2046 0.7488 0.081(2) Uani 1.00 1 d . . .
C(11) C 1.6789 -0.2343 0.8172 0.075(2) Uani 1.00 1 d . . .
C(12) C 1.7904 -0.1963 0.8460 0.056(2) Uani 1.00 1 d . . .
C(13) C 1.7809 -0.1281 0.8004 0.065(2) Uani 1.00 1 d . . .
C(14) C 1.6686 -0.0987 0.7324 0.074(2) Uani 1.00 1 d . . .
C(15) C 1.9148 -0.2256 0.9215 0.068(2) Uani 1.00 1 d . . .
C(16) C 1.9465 -0.3756 0.8354 0.089(2) Uani 1.00 1 d . . .
C(17) C 1.9940 -0.2382 0.7251 0.076(2) Uani 1.00 1 d . . .
C(18) C 2.1738 -0.2807 0.9576 0.064(2) Uani 1.00 1 d . . .
C(19) C 2.2319 -0.2067 0.9676 0.052(2) Uani 1.00 1 d . . .
C(20) C 2.2910 -0.1852 0.8994 0.062(2) Uani 1.00 1 d . . .
C(21) C 2.3295 -0.1146 0.8985 0.062(2) Uani 1.00 1 d . . .
C(22) C 2.3076 -0.0620 0.9645 0.050(2) Uani 1.00 1 d . . .
C(23) C 2.2544 -0.0850 1.0370 0.058(2) Uani 1.00 1 d . . .
C(24) C 2.2172 -0.1558 1.0392 0.055(2) Uani 1.00 1 d . . .
C(25) C 2.3315 0.0171 0.9527 0.064(2) Uani 1.00 1 d . . .
C(26) C 2.1469 0.0222 0.7131 0.068(2) Uani 1.00 1 d . . .
C(27) C 2.2334 0.1602 0.8495 0.092(2) Uani 1.00 1 d . . .
C(28) C 2.0546 0.0545 0.8936 0.072(2) Uani 1.00 1 d . . .
H(1) H 0.9169 -0.1366 0.4171 0.084(2) Uiso 1.00 1 c . . .
H(2) H 1.1100 -0.1758 0.5419 0.091(3) Uiso 1.00 1 c . . .
H(3) H 1.2746 -0.0034 0.4709 0.079(2) Uiso 1.00 1 c . . .
H(4) H 1.0793 0.0361 0.3458 0.080(2) Uiso 1.00 1 c . . .
H(5) H 1.3298 -0.1714 0.6288 0.103(3) Uiso 1.00 1 c . . .
H(6) H 1.4444 -0.0540 0.6025 0.105(3) Uiso 1.00 1 c . . .
H(7) H 1.4908 -0.2317 0.7318 0.094(2) Uiso 1.00 1 c . . .
H(8) H 1.6820 -0.2816 0.8452 0.088(2) Uiso 1.00 1 c . . .
H(9) H 1.8545 -0.1008 0.8156 0.076(2) Uiso 1.00 1 c . . .
H(10) H 1.6653 -0.0515 0.7040 0.084(2) Uiso 1.00 1 c . . .
H(11) H 1.8993 -0.2553 0.9733 0.080(2) Uiso 1.00 1 c . . .
H(12) H 1.9659 -0.1863 0.9581 0.080(2) Uiso 1.00 1 c . . .
H(13) H 1.8626 -0.3764 0.7850 0.102(3) Uiso 1.00 1 c . . .
H(14) H 1.9964 -0.4031 0.8072 0.102(2) Uiso 1.00 1 c . . .
H(15) H 1.9513 -0.3954 0.9030 0.102(2) Uiso 1.00 1 c . . .
H(16) H 2.0235 -0.1901 0.7387 0.088(2) Uiso 1.00 1 c . . .
H(17) H 2.0434 -0.2646 0.6951 0.088(2) Uiso 1.00 1 c . . .
H(18) H 1.9100 -0.2381 0.6750 0.088(2) Uiso 1.00 1 c . . .
H(19) H 2.1760 -0.2952 1.0272 0.076(2) Uiso 1.00 1 c . . .
H(20) H 2.2198 -0.3139 0.9332 0.076(2) Uiso 1.00 1 c . . .
H(21) H 2.3053 -0.2197 0.8525 0.073(2) Uiso 1.00 1 c . . .
H(22) H 2.3710 -0.1018 0.8516 0.074(2) Uiso 1.00 1 c . . .
H(23) H 2.2422 -0.0512 1.0858 0.065(2) Uiso 1.00 1 c . . .
H(24) H 2.1809 -0.1696 1.0896 0.064(2) Uiso 1.00 1 c . . .
H(25) H 2.3979 0.0215 0.9280 0.070(2) Uiso 1.00 1 c . . .
H(26) H 2.3538 0.0398 1.0219 0.070(2) Uiso 1.00 1 c . . .
H(32) H 2.0754 0.0748 0.9642 0.086(2) Uiso 1.00 1 c . . .
H(33) H 1.9849 0.0789 0.8430 0.086(2) Uiso 1.00 1 c . . .
H(34) H 2.0351 0.0050 0.8956 0.086(2) Uiso 1.00 1 c . . .
H(29) H 2.2447 0.1816 0.9177 0.114(3) Uiso 1.00 1 c . . .
H(30) H 2.3086 0.1633 0.8372 0.114(3) Uiso 1.00 1 c . . .
H(31) H 2.1693 0.1847 0.7927 0.114(3) Uiso 1.00 1 c . . .
H(27) H 2.1528 -0.0283 0.7211 0.04(2) Uiso 1.00 1 c . . .
H(28) H 2.2159 0.0317 0.6894 0.04(1) Uiso 1.00 1 c . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Si(1) C(15) 1.895192 yes . .
Si(1) C(16) 1.875675 yes . .
Si(1) C(17) 1.867261 yes . .
Si(1) C(18) 1.908061 yes . .
Si(2) C(25) 1.887167 yes . .
Si(2) C(26) 1.881771 yes . .
Si(2) C(27) 1.863178 yes . .
Si(2) C(28) 1.867643 yes . .
C(1) C(2) 1.378949 yes . .
C(1) C(6) 1.385296 yes . .
C(2) C(3) 1.405605 yes . .
C(2) H(1) 0.949987 no . .
C(3) C(4) 1.379966 yes . .
C(3) H(2) 0.950013 no . .
C(4) C(5) 1.393171 yes . .
C(4) C(7) 1.530608 yes . .
C(5) C(6) 1.403096 yes . .
C(5) H(3) 0.950003 no . .
C(6) H(4) 0.950035 no . .
C(7) C(8) 1.220962 yes . .
C(7) H(5) 0.949930 no . .
C(8) C(9) 1.534798 yes . .
C(8) H(6) 0.949992 no . .
C(9) C(10) 1.382142 yes . .
C(9) C(14) 1.378086 yes . .
C(10) C(11) 1.403514 yes . .
C(10) H(7) 0.950057 no . .
C(11) C(12) 1.398070 yes . .
C(11) H(8) 0.949962 no . .
C(12) C(13) 1.390181 yes . .
C(12) C(15) 1.514365 yes . .
C(13) C(14) 1.387175 yes . .
C(13) H(9) 0.949774 no . .
C(14) H(10) 0.949997 no . .
C(15) H(11) 0.949944 no . .
C(15) H(12) 0.949991 no . .
C(16) H(13) 0.949982 no . .
C(16) H(14) 0.950002 no . .
C(16) H(15) 0.950007 no . .
C(17) H(16) 0.949909 no . .
C(17) H(17) 0.949957 no . .
C(17) H(18) 0.949983 no . .
C(18) C(19) 1.516940 yes . .
C(18) H(19) 0.949998 no . .
C(18) H(20) 0.950015 no . .
C(19) C(20) 1.385414 yes . .
C(19) C(24) 1.396195 yes . .
C(20) C(21) 1.388204 yes . .
C(20) H(21) 0.950052 no . .
C(21) C(22) 1.398279 yes . .
C(21) H(22) 0.949927 no . .
C(22) C(23) 1.391979 yes . .
C(22) C(25) 1.517043 yes . .
C(23) C(24) 1.389225 yes . .
C(23) H(23) 0.950049 no . .
C(24) H(24) 0.950047 no . .
C(25) H(25) 0.949976 no . .
C(25) H(26) 0.949963 no . .
C(26) H(27) 0.945394 no . .
C(26) H(28) 0.981707 no . .
C(27) H(29) 0.949963 no . .
C(27) H(30) 0.949941 no . .
C(27) H(31) 0.950136 no . .
C(28) H(32) 0.949947 no . .
C(28) H(33) 0.949984 no . .
C(28) H(34) 0.950056 no . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30658470
