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#$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/10/2101086.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101086
loop_
_publ_author_name
'Marsh, R. E.'
_publ_section_title
;
 On the crystal structures of two inclusion compounds of
 tris(5-acetyl-3-thienyl)methane
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              112
_journal_page_last               116
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C40 H38 O7 S6'
_chemical_formula_weight         823
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.95(5)
_cell_angle_beta                 108.74(5)
_cell_angle_gamma                98.51(5)
_cell_formula_units_Z            1
_cell_length_a                   12.488(5)
_cell_length_b                   10.372(5)
_cell_length_c                   8.335(5)
_cell_volume                     1010.2(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_[local]_cod_data_source_file    cr0456.cif
_[local]_cod_data_source_block   cr0456b
_cod_original_cell_volume        1010.16
_cod_database_code               2101086
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .1736(3) .1677(4) .0882(4) .0406(8)
S(1) .01730(10) .45090(10) -.22490(10) .0484(2)
C(2) .1286(3) .3684(4) -.1122(5) .0433(8)
C(3) .0967(3) .2650(3) -.0169(4) .0375(8)
C(4) -.0208(3) .2539(4) -.0360(4) .0386(8)
C(5) -.0755(3) .3467(3) -.1445(4) .0390(8)
C(6) -.1954(3) .3662(4) -.1966(5) .0472(9)
O(1) -.2314(3) .4530(3) -.2991(4) .0668(8)
C(7) -.2729(4) .2756(5) -.1211(7) .0749(14)
S(2) .48860(10) .19850(10) .0485(2) .0684(3)
C(8) .3518(3) .1328(4) .0251(5) .0546(10)
C(9) .2963(3) .2033(4) .0945(5) .0423(8)
C(10) .3685(3) .3150(4) .1711(5) .0459(9)
C(11) .4754(3) .3272(4) .1575(5) .0496(9)
C(12) .5720(3) .4284(4) .2110(6) .0574(11)
O(2) .6572(3) .4266(4) .1726(5) .0898(11)
C(13) .5643(4) .5341(5) .3155(7) .0785(15)
S(3) .15490(10) .17770(10) .56200(10) .0545(3)
C(14) .1608(4) .2374(4) .3671(5) .0495(9)
C(15) .1636(3) .1439(3) .2656(4) .0378(8)
C(16) .1593(3) .0198(4) .3485(5) .0420(8)
C(17) .1548(3) .0212(4) .5103(5) .0444(9)
C(18) .1506(4) -.0850(4) .6364(5) .0531(10)
O(3) .1459(3) -.0630(3) .7744(4) .0700(9)
C(19) .1562(5) -.2201(5) .5916(6) .0782(15)
C(Et1) .5000 .0 .5000 .338(15)
C(Et2) .464(2) .079(2) .597(3) .00197(8)
C(Et3) .432(2) -.114(3) .483(3) .00257(12)
H(1) .1470 .0881 .0312 ?
H(2) .2045 .3919 -.1155 ?
H(4) -.0581 .1882 .0216 ?
H(8) .3175 .0541 -.0313 ?
H(10) .3446 .3758 .2274 ?
H(14) .1621 .3274 .3332 ?
H(16) .1594 -.0581 .2966 ?
H(7A) -.3479 .2988 -.1656 ?
H(7B) -.2730 .1887 -.1494 ?
H(7C) -.2468 .2815 -.0017 ?
H(7D) -.2306 .2139 -.0455 ?
H(7E) -.3316 .2312 -.2094 ?
H(7F) -.3055 .3240 -.0617 ?
H(13A) .6329 .5926 .3407 ?
H(13B) .5020 .5797 .2536 ?
H(13C) .5527 .4968 .4176 ?
H(13D) .4922 .5202 .3339 ?
H(13E) .5724 .6159 .2570 ?
H(13F) .6231 .5330 .4210 ?
H(19A) .1527 -.2795 .6839 ?
H(19B) .0939 -.2443 .4941 ?
H(19C) .2257 -.222 .5689 ?
H(19D) .1622 -.2178 .4807 ?
H(19E) .0891 -.2752 .5957 ?
H(19F) .2210 -.2530 .6705 ?
H(Et1A) .4965 .0388 .3911 ?
H(Et1B) .5766 -.0122 .5614 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(3) 1.525(5)
C(1) C(9) 1.512(5)
C(1) C(15) 1.527(5)
S(1) C(2) 1.714(4)
S(1) C(5) 1.724(4)
C(2) C(3) 1.349(5)
C(3) C(4) 1.427(5)
C(4) C(5) 1.362(5)
C(5) C(6) 1.480(5)
C(6) O(1) 1.217(5)
C(6) C(7) 1.493(6)
S(2) C(8) 1.707(4)
S(2) C(11) 1.727(4)
C(8) C(9) 1.375(5)
C(9) C(10) 1.417(5)
C(10) C(11) 1.371(5)
C(11) C(12) 1.455(5)
C(12) O(2) 1.220(5)
C(12) C(13) 1.496(6)
S(3) C(14) 1.708(4)
S(3) C(17) 1.718(4)
C(14) C(15) 1.355(5)
C(15) C(16) 1.418(5)
C(16) C(17) 1.367(5)
C(17) C(18) 1.478(6)
C(18) O(3) 1.215(5)
C(18) C(19) 1.486(6)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(9) C(1) C(3) 112.2(3)
C(15) C(1) C(3) 109.1(3)
C(15) C(1) C(9) 113.4(3)
C(5) S(1) C(2) 91.1(2)
C(3) C(2) S(1) 112.9(3)
C(2) C(3) C(1) 125.4(3)
C(4) C(3) C(1) 122.8(3)
C(4) C(3) C(2) 111.7(3)
C(5) C(4) C(3) 112.9(3)
C(4) C(5) S(1) 111.4(3)
C(6) C(5) S(1) 118.8(3)
C(6) C(5) C(4) 129.8(3)
O(1) C(6) C(5) 120.0(4)
C(7) C(6) C(5) 117.4(3)
C(7) C(6) O(1) 122.6(4)
C(11) S(2) C(8) 91.5(2)
C(9) C(8) S(2) 113.0(3)
C(8) C(9) C(1) 126.1(3)
C(10) C(9) C(1) 122.9(3)
C(10) C(9) C(8) 110.9(3)
C(11) C(10) C(9) 113.7(3)
C(10) C(11) S(2) 110.9(3)
C(12) C(11) S(2) 119.7(3)
C(12) C(11) C(10) 129.4(3)
O(2) C(12) C(11) 121.5(4)
C(13) C(12) C(11) 117.7(3)
C(13) C(12) O(2) 120.8(4)
C(17) S(3) C(14) 91.2(2)
C(15) C(14) S(3) 112.9(3)
C(14) C(15) C(1) 123.2(3)
C(16) C(15) C(1) 125.0(3)
C(16) C(15) C(14) 111.7(3)
C(17) C(16) C(15) 112.7(3)
C(16) C(17) S(3) 111.5(3)
C(18) C(17) S(3) 118.2(3)
C(18) C(17) C(16) 130.3(3)
O(3) C(18) C(17) 119.6(4)
C(19) C(18) C(17) 119.0(4)
C(19) C(18) O(3) 121.4(4)