#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:42:00 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178749 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/03/4100362.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_4100362
loop_
_publ_author_name
'Dr. Naoki Tanifuji'
'Prof. Kenji Matsuda'
'Prof. Masahiro. Irie'
_publ_section_title
;
Regulation of the Photoreactivity and Switching of the
Magnetic Interaction in Diarylethenes with 2,5-Bis(arylethynyl)
-3-thienyl Group and Nitroxide Radical
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C32 H32 F6 S2 Si2'
_chemical_formula_weight         650.88
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.716(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.833(4)
_cell_length_b                   9.664(2)
_cell_length_c                   20.097(4)
_cell_measurement_temperature    173(2)
_cell_volume                     3349.8(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.291
_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/n'
_cod_database_code               4100362
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.4694(2) 0.7747(4) 0.4092(2) 0.0411(9) Uani 1 1 d . . .
C2 C 0.4992(2) 0.6573(4) 0.38762(18) 0.0333(8) Uani 1 1 d . . .
C3 C 0.5823(2) 0.6578(4) 0.40092(17) 0.0315(8) Uani 1 1 d . . .
C4 C 0.6141(2) 0.7772(4) 0.43193(17) 0.0312(8) Uani 1 1 d . . .
C5 C 0.4521(2) 0.5371(4) 0.35394(19) 0.0361(9) Uani 1 1 d . . .
C6 C 0.4171(2) 0.4351(5) 0.3947(2) 0.0503(11) Uani 1 1 d . . .
C7A C 0.3948(4) 0.3030(7) 0.3434(3) 0.0412(16) Uiso 0.612(6) 1 d P . .
F3A F 0.4524(2) 0.2085(4) 0.3577(2) 0.0588(14) Uiso 0.612(6) 1 d P . .
F4A F 0.3273(3) 0.2500(6) 0.3514(3) 0.0604(16) Uiso 0.612(6) 1 d P . .
C7B C 0.3594(6) 0.3710(11) 0.3461(5) 0.041(3) Uiso 0.388(6) 1 d P . .
F3B F 0.3493(5) 0.2189(9) 0.3569(4) 0.056(2) Uiso 0.388(6) 1 d P . .
F4B F 0.2894(4) 0.4375(7) 0.3327(4) 0.068(2) Uiso 0.388(6) 1 d P . .
C8 C 0.3879(2) 0.3701(5) 0.2744(2) 0.0461(10) Uani 1 1 d . . .
C9 C 0.43807(18) 0.4958(4) 0.28773(18) 0.0321(8) Uani 1 1 d . . .
C10 C 0.51973(18) 0.5115(3) 0.20287(16) 0.0262(7) Uani 1 1 d . . .
C11 C 0.46308(18) 0.5651(3) 0.23131(17) 0.0273(7) Uani 1 1 d . . .
C12 C 0.43054(18) 0.6905(4) 0.19982(18) 0.0297(8) Uani 1 1 d . . .
C13 C 0.46351(18) 0.7300(3) 0.14822(17) 0.0266(7) Uani 1 1 d . . .
C14 C 0.3866(2) 0.8103(5) 0.4064(2) 0.0566(12) Uani 1 1 d . . .
H14A H 0.3532 0.7381 0.3829 0.085 Uiso 1 1 calc R . .
H14B H 0.3731 0.8960 0.3821 0.085 Uiso 1 1 calc R . .
H14C H 0.3806 0.8196 0.4523 0.085 Uiso 1 1 calc R . .
C15 C 0.3675(2) 0.7718(4) 0.2195(2) 0.0456(10) Uani 1 1 d . . .
H15A H 0.3901 0.8324 0.2571 0.068 Uiso 1 1 calc R . .
H15B H 0.3323 0.7093 0.2331 0.068 Uiso 1 1 calc R . .
H15C H 0.3399 0.8255 0.1808 0.068 Uiso 1 1 calc R . .
C16 C 0.6962(2) 0.8198(3) 0.45173(18) 0.0314(8) Uani 1 1 d . . .
C17 C 0.7436(2) 0.7983(3) 0.40724(19) 0.0326(8) Uani 1 1 d . . .
H17 H 0.7234 0.7547 0.3652 0.039 Uiso 1 1 calc R . .
C18 C 0.8201(2) 0.8405(4) 0.4244(2) 0.0377(9) Uani 1 1 d . . .
H18 H 0.8508 0.8240 0.3942 0.045 Uiso 1 1 calc R . .
C19 C 0.8513(2) 0.9069(4) 0.4858(2) 0.0411(9) Uani 1 1 d . . .
H19 H 0.9027 0.9356 0.4970 0.049 Uiso 1 1 calc R . .
C20 C 0.8054(2) 0.9304(4) 0.5306(2) 0.0412(9) Uani 1 1 d . . .
H20 H 0.8261 0.9753 0.5721 0.049 Uiso 1 1 calc R . .
C21 C 0.7288(2) 0.8878(4) 0.51434(19) 0.0383(9) Uani 1 1 d . . .
H21 H 0.6986 0.9042 0.5451 0.046 Uiso 1 1 calc R . .
C22 C 0.6281(2) 0.5357(4) 0.3877(2) 0.0404(9) Uani 1 1 d . . .
H22A H 0.6317 0.5378 0.3409 0.061 Uiso 1 1 calc R . .
H22B H 0.6027 0.4520 0.3956 0.061 Uiso 1 1 calc R . .
H22C H 0.6792 0.5390 0.4181 0.061 Uiso 1 1 calc R . .
C23 C 0.44290(18) 0.8482(3) 0.10598(17) 0.0275(7) Uani 1 1 d . . .
C24 C 0.42174(19) 0.9510(4) 0.07184(18) 0.0294(8) Uani 1 1 d . . .
C25 C 0.2983(2) 1.1660(4) 0.0510(2) 0.0434(10) Uani 1 1 d . . .
H25A H 0.2594 1.0952 0.0396 0.065 Uiso 1 1 calc R . .
H25B H 0.2785 1.2501 0.0277 0.065 Uiso 1 1 calc R . .
H25C H 0.3118 1.1814 0.0998 0.065 Uiso 1 1 calc R . .
C26 C 0.4637(2) 1.2420(4) 0.0464(2) 0.0388(9) Uani 1 1 d . . .
H26A H 0.4782 1.2555 0.0954 0.058 Uiso 1 1 calc R . .
H26B H 0.4453 1.3279 0.0241 0.058 Uiso 1 1 calc R . .
H26C H 0.5078 1.2109 0.0315 0.058 Uiso 1 1 calc R . .
C27 C 0.3614(2) 1.0695(4) -0.06941(18) 0.0362(9) Uani 1 1 d . . .
H27A H 0.4069 1.0361 -0.0815 0.054 Uiso 1 1 calc R . .
H27B H 0.3431 1.1516 -0.0954 0.054 Uiso 1 1 calc R . .
H27C H 0.3218 0.9999 -0.0795 0.054 Uiso 1 1 calc R . .
C28 C 0.56423(19) 0.3891(3) 0.22305(17) 0.0281(7) Uani 1 1 d . . .
C29 C 0.60024(19) 0.2846(3) 0.24374(17) 0.0291(7) Uani 1 1 d . . .
C30 C 0.7394(2) 0.0996(4) 0.2569(2) 0.0477(10) Uani 1 1 d . . .
H30A H 0.7257 0.0867 0.2079 0.072 Uiso 1 1 calc R . .
H30B H 0.7656 0.0186 0.2789 0.072 Uiso 1 1 calc R . .
H30C H 0.7729 0.1783 0.2686 0.072 Uiso 1 1 calc R . .
C31 C 0.5818(2) -0.0188(4) 0.2631(2) 0.0425(9) Uani 1 1 d . . .
H31A H 0.5366 -0.0017 0.2795 0.064 Uiso 1 1 calc R . .
H31B H 0.6067 -0.1020 0.2837 0.064 Uiso 1 1 calc R . .
H31C H 0.5669 -0.0290 0.2140 0.064 Uiso 1 1 calc R . .
C32 C 0.6747(2) 0.1666(4) 0.38051(19) 0.0392(9) Uani 1 1 d . . .
H32A H 0.7033 0.2516 0.3893 0.059 Uiso 1 1 calc R . .
H32B H 0.7057 0.0926 0.4051 0.059 Uiso 1 1 calc R . .
H32C H 0.6279 0.1750 0.3955 0.059 Uiso 1 1 calc R . .
F1 F 0.3668(3) 0.4895(4) 0.4239(3) 0.175(3) Uani 1 1 d . . .
F2 F 0.46956(18) 0.3781(3) 0.44449(16) 0.0870(10) Uani 1 1 d . . .
F5 F 0.31803(17) 0.3958(3) 0.23389(17) 0.0903(11) Uani 1 1 d . . .
F6 F 0.41327(19) 0.2682(3) 0.2420(2) 0.1204(15) Uani 1 1 d . . .
S1 S 0.54301(6) 0.88873(10) 0.44488(5) 0.0408(3) Uani 1 1 d . . .
S2 S 0.53436(5) 0.61583(8) 0.13752(4) 0.0283(2) Uani 1 1 d . . .
Si1 Si 0.38566(5) 1.11041(9) 0.02396(5) 0.0268(2) Uani 1 1 d . . .
Si2 Si 0.64985(5) 0.12871(9) 0.28659(5) 0.0285(2) 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
C1 C2 1.369(5) . ?
C1 C14 1.503(5) . ?
C1 S1 1.724(4) . ?
C2 C3 1.437(5) . ?
C2 C5 1.492(5) . ?
C3 C4 1.365(5) . ?
C3 C22 1.497(5) . ?
C4 C16 1.475(5) . ?
C4 S1 1.733(3) . ?
C5 C9 1.350(5) . ?
C5 C6 1.513(5) . ?
C6 F1 1.301(5) . ?
C6 F2 1.305(5) . ?
C6 C7B 1.374(11) . ?
C6 C7A 1.626(8) . ?
C7A C7B 0.922(10) . ?
C7A F3B 1.227(9) . ?
C7A F3A 1.350(8) . ?
C7A F4A 1.354(8) . ?
C7A C8 1.507(8) . ?
F4A C7B 1.318(11) . ?
C7B F4B 1.369(12) . ?
C7B F3B 1.504(14) . ?
C7B C8 1.644(11) . ?
C8 F6 1.323(5) . ?
C8 F5 1.328(5) . ?
C8 C9 1.491(5) . ?
C9 C11 1.480(5) . ?
C10 C11 1.381(5) . ?
C10 C28 1.425(4) . ?
C10 S2 1.727(3) . ?
C11 C12 1.421(5) . ?
C12 C13 1.370(5) . ?
C12 C15 1.504(5) . ?
C13 C23 1.415(4) . ?
C13 S2 1.731(3) . ?
C16 C17 1.393(5) . ?
C16 C21 1.408(5) . ?
C17 C18 1.380(5) . ?
C18 C19 1.377(5) . ?
C19 C20 1.380(6) . ?
C20 C21 1.384(5) . ?
C23 C24 1.212(5) . ?
C24 Si1 1.843(4) . ?
C25 Si1 1.856(4) . ?
C26 Si1 1.854(4) . ?
C27 Si1 1.858(4) . ?
C28 C29 1.212(4) . ?
C29 Si2 1.846(3) . ?
C30 Si2 1.862(4) . ?
C31 Si2 1.853(4) . ?
C32 Si2 1.862(4) . ?
