#------------------------------------------------------------------------------
#$Date: 2009-04-21 15:31:11 +0100 (Tue, 21 Apr 2009) $
#$Revision: 665 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000392.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_2000392
loop_
_publ_author_name
'Dillen, J. L. M.'
'Roos, H. M.'
_publ_section_title
;
 Structure of tris(5-acetyl-3-thienyl)methane-ethanol (2/1) inclusion
 compound
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2229
_journal_page_last               2231
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C38 H32 O6 S6,C2 H6 O1'
_chemical_formula_sum            'C40 H38 O7 S3'
_chemical_formula_weight         823.1
_symmetry_cell_setting           triclinic
_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                     1010.0(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.334
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_F_000             430
_[local]_cod_data_source_file    ge0310.cif
_[local]_cod_data_source_block   ge0310a
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .1775 .1739 1.0855 .0360(10)
S(1) .0192(7) .4502(7) .7768(8) .0460(10)
C(2) .1293(11) .3695(13) .8947(15) .0320(10)
C(3) .1017(11) .2718(13) .9817(17) .0370(10)
C(4) -.0223(11) .2483(13) .9632(16) .0360(10)
C(5) -.0756(12) .3472(14) .8515(14) .0330(10)
C(6) -.1955(12) .3593(14) .8019(18) .0420(10)
O(1) -.2292(10) .4526(11) .6909(13) .0560(10)
C(7) -.2736(13) .2754(13) .8868(19) .070(2)
S(2) .4895(7) .1991(8) 1.0487(9) .0670(10)
C(8) .3480(13) .1296(16) 1.0242(18) .0560(10)
C(9) .2947(13) .2034(13) 1.0876(15) .0330(10)
C(10) .3643(12) .3187(15) 1.1762(17) .0490(10)
C(11) .4757(16) .3298(17) 1.1610(18) .066(2)
C(12) .5821(14) .4304(14) 1.2077(19) .074(2)
O(2) .6654(11) .4283(13) 1.1717(16) .0800(10)
C(13) .5741(13) .5298(16) 1.3107(19) .078(2)
S(3) .1543(7) .1777(7) 1.5623(8) .0470(10)
C(14) .1553(14) .2332(15) 1.3621(18) .062(2)
C(15) .1651(12) .1404(12) 1.2661(15) .0320(10)
C(16) .1546(12) .0216(13) 1.3467(16) .0360(10)
C(17) .1573(12) .0188(14) 1.5066(17) .0400(10)
C(18) .1494(12) -.0944(15) 1.6310(15) .0560(10)
O(3) .1491(12) -.0556(12) 1.7639(13) .0730(10)
C(19) .1394(13) -.2248(13) 1.5720(18) .080(2)
C(20) -.1699(12) -.1590(13) -1.0910(17) .0410(10)
S(4) -.0155(7) -.4519(8) -.7729(9) .0520(10)
C(21) -.1312(14) -.3707(15) -.8776(17) .0540(10)
C(22) -.0913(12) -.2591(13) -.9843(15) .0350(10)
C(23) .0185(13) -.2595(14) -.9679(16) .0450(10)
C(24) .0765(13) -.3453(14) -.8607(18) .0420(10)
C(25) .1961(15) -.3723(14) -.8052(18) .0510(10)
O(4) .2334(11) -.4525(12) -.7113(15) .0760(10)
C(26) .2689(12) -.2797(17) -.8689(18) .084(2)
S(5) -.4877(8) -.1979(8) -1.0485(10) .0730(10)
C(27) -.3549(13) -.1357(15) -1.0245(18) .0570(10)
C(28) -.2985(13) -.2045(16) -1.1031(18) .056(2)
C(29) -.3723(12) -.3152(13) -1.1656(16) .0390(10)
C(30) -.4744(11) -.3248(14) -1.1528(16) .0390(10)
C(31) -.5683(10) -.4252(15) -1.2135(16) .0530(10)
O(5) -.6503(12) -.4251(16) -1.1755(18) .107(2)
C(32) -.5552(12) -.5386(14) -1.3192(18) .063(2)
S(6) -.1554(8) -.1779(8) -1.5605(9) .0640(10)
C(33) -.1652(11) -.2432(13) -1.3719(15) .0360(10)
C(34) -.1638(12) -.1488(14) -1.2696(17) .0510(10)
C(35) -.1650(12) -.0161(15) -1.3486(16) .0420(10)
C(36) -.1509(13) -.0221(15) -1.5128(18) .0440(10)
C(37) -.1492(13) .0798(12) -1.6426(18) .0540(10)
O(6) -.1411(11) .0686(11) -1.7851(13) .0630(10)
C(38) -.1653(12) .2162(12) -1.5990(14) .0690(10)
C(39) .5725(16) .927(2) .407(3) .275(4)
C(40) .492(2) .9765(18) .484(3) .275(4)
O(7) .4068(14) .8676(17) .484(2) .275(4)
H(1) .1455(12) .0847(12) 1.0184(15) .117(3)
H(2) .2160(11) .3993(13) .8953(15) .117(3)
H(4) -.0639(11) .1694(13) 1.0239(16) .117(3)
H(7A) -.2270(13) .2045(13) .9737(19) .117(3)
H(7B) -.3445(13) .2256(13) .7915(19) .117(3)
H(7C) -.3051(13) .3364(13) .9555(19) .117(3)
H(8) .3095(13) .0382(16) .9651(18) .117(3)
H(10) .3353(12) .3844(15) 1.2422(17) .117(3)
H(13A) .4913(13) .5142(16) 1.3291(19) .117(3)
H(13B) .5852(13) .6243(16) 1.2483(19) .117(3)
H(13C) .6395(13) .5261(16) 1.4323(19) .117(3)
H(14) .1488(14) .3335(15) 1.3175(18) .117(3)
H(16) .1445(12) -.0674(13) 1.2822(16) .117(3)
H(19A) .1435(13) -.2180(13) 1.4440(18) .117(3)
H(19B) .0591(13) -.2789(13) 1.5745(18) .117(3)
H(19C) .2085(13) -.2744(13) 1.6539(18) .117(3)
H(20) -.1412(12) -.0669(13) -1.0300(17) .117(3)
H(21) -.2163(14) -.3948(15) -.8691(17) .117(3)
H(23) .0597(13) -.1909(14) -1.0417(16) .117(3)
H(26A) .2190(12) -.2115(17) -.9563(18) .117(3)
H(26B) .3121(12) -.3289(17) -.9341(18) .117(3)
H(26C) .3310(12) -.2278(17) -.7653(18) .117(3)
H(27) -.3147(13) -.0495(15) -.9543(18) .117(3)
H(29) -.3465(12) -.3899(13) -1.2225(16) .117(3)
H(32A) -.4733(12) -.5200(14) -1.3404(18) .117(3)
H(32B) -.6221(12) -.5423(14) -1.4396(18) .117(3)
H(32C) -.5612(12) -.6308(14) -1.2494(18) .117(3)
H(33) -.1715(11) -.3463(13) -1.3378(15) .117(3)
H(35) -.1747(12) .0702(15) -1.2935(16) .117(3)
H(38A) -.1712(12) .2121(12) -1.4722(14) .117(3)
H(38B) -.2425(12) .2463(12) -1.6881(14) .117(3)
H(38C) -.0933(12) .2856(12) -1.6064(14) .117(3)
H(39A) .6400(16) 1.005(2) .403(3) .275(4)
H(39B) .5259(16) .897(2) .281(3) .275(4)
H(39C) .6088(16) .846(2) .484(3) .275(4)
H(40A) .454(2) 1.0577(18) .409(3) .275(4)
H(40B) .537(2) 1.0060(18) .612(3) .275(4)
H(41) .3541(14) .9083(17) .542(2) .28(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(3) 1.51(2)
C(1) C(15) 1.57(2)
S(1) C(5) 1.707(14)
C(3) C(4) 1.49(2)
C(5) C(6) 1.44(2)
C(6) C(7) 1.51(2)
S(2) C(11) 1.77(2)
C(9) C(10) 1.47(2)
C(11) C(12) 1.53(2)
C(12) C(13) 1.43(2)
S(3) C(17) 1.76(2)
C(15) C(16) 1.36(2)
C(17) C(18) 1.51(2)
C(18) C(19) 1.45(2)
C(20) C(28) 1.58(2)
S(4) C(21) 1.73(2)
C(21) C(22) 1.52(2)
C(23) C(24) 1.32(2)
C(25) O(4) 1.13(2)
S(5) C(27) 1.643(14)
C(27) C(28) 1.40(2)
C(29) C(30) 1.30(2)
C(31) O(5) 1.166(14)
S(6) C(33) 1.690(12)
C(33) C(34) 1.35(2)
C(35) C(36) 1.44(2)
C(37) O(6) 1.24(2)
C(39) C(40) 1.519(10)
C(1) C(9) 1.45(2)
S(1) C(2) 1.699(11)
C(2) C(3) 1.26(2)
C(4) C(5) 1.41(2)
C(6) O(1) 1.30(2)
S(2) C(8) 1.761(14)
C(8) C(9) 1.33(2)
C(10) C(11) 1.42(2)
C(12) O(2) 1.17(2)
S(3) C(14) 1.720(14)
C(14) C(15) 1.35(2)
C(16) C(17) 1.32(2)
C(18) O(3) 1.21(2)
C(20) C(22) 1.55(2)
C(20) C(34) 1.51(2)
S(4) C(24) 1.761(13)
C(22) C(23) 1.34(2)
C(24) C(25) 1.48(2)
C(25) C(26) 1.41(2)
S(5) C(30) 1.696(14)
C(28) C(29) 1.39(2)
C(30) C(31) 1.44(2)
C(31) C(32) 1.59(2)
S(6) C(36) 1.686(14)
C(34) C(35) 1.47(2)
C(36) C(37) 1.45(2)
C(37) C(38) 1.55(2)
C(40) O(7) 1.429(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(3) C(1) C(9) 113.7(10)
C(9) C(1) C(15) 113.2(9)
S(1) C(2) C(3) 114.7(9)
C(1) C(3) C(4) 118.6(11)
C(3) C(4) C(5) 107.8(11)
S(1) C(5) C(6) 123.4(10)
C(5) C(6) O(1) 115.7(12)
C(3) C(1) C(15) 113.9(11)
C(2) S(1) C(5) 91.8(6)
C(1) C(3) C(2) 127.2(11)
C(2) C(3) C(4) 114.0(11)
S(1) C(5) C(4) 111.7(10)
C(4) C(5) C(6) 124.9(12)
C(5) C(6) C(7) 121.3(12)
O(1) C(6) C(7) 122.8(12)
S(2) C(8) C(9) 111.5(12)
C(1) C(9) C(10) 118.8(11)
C(9) C(10) C(11) 109.3(13)
S(2) C(11) C(12) 113.1(13)
C(11) C(12) O(2) 126(2)
O(2) C(12) C(13) 121.1(12)
S(3) C(14) C(15) 114.1(10)
C(1) C(15) C(16) 128.9(10)
C(15) C(16) C(17) 117.7(12)
S(3) C(17) C(18) 119.4(10)
C(8) S(2) C(11) 91.7(8)
C(1) C(9) C(8) 124.9(11)
C(8) C(9) C(10) 116.2(13)
S(2) C(11) C(10) 111.1(12)
C(10) C(11) C(12) 136(2)
C(11) C(12) C(13) 113(2)
C(14) S(3) C(17) 88.7(7)
C(1) C(15) C(14) 121.7(11)
S(3) C(17) C(16) 109.2(10)
C(16) C(17) C(18) 131.0(13)
C(17) C(18) O(3) 110.4(13)
C(17) C(18) C(19) 117.2(11)
O(3) C(18) C(19) 132.3(12)
C(22) C(20) C(34) 109.2(10)
C(28) C(20) C(34) 107.0(10)
C(21) S(4) C(24) 92.9(7)
S(4) C(21) C(22) 107.5(11)
C(20) C(22) C(21) 123.0(12)
C(21) C(22) C(23) 110.4(12)
S(4) C(24) C(23) 109.8(11)
C(23) C(24) C(25) 134.8(12)
C(24) C(25) C(26) 113.8(12)
C(27) S(5) C(30) 91.2(6)
C(20) C(28) C(27) 120.8(13)
C(27) C(28) C(29) 106.6(13)
S(5) C(30) C(29) 110.9(10)
C(29) C(30) C(31) 128.3(13)
C(30) C(31) C(32) 119.6(9)
C(33) S(6) C(36) 95.1(7)
C(20) C(34) C(33) 130.1(11)
C(33) C(34) C(35) 115.0(12)
S(6) C(36) C(35) 111.0(11)
C(35) C(36) C(37) 129.9(13)
C(36) C(37) C(38) 115.2(12)
C(39) C(40) O(7) 104.9(9)
C(20) C(22) C(23) 126.6(10)
C(22) C(23) C(24) 119.3(11)
S(4) C(24) C(25) 115.4(10)
C(24) C(25) O(4) 126.4(14)
O(4) C(25) C(26) 120(2)
S(5) C(27) C(28) 114.1(11)
C(20) C(28) C(29) 132.2(13)
C(28) C(29) C(30) 116.9(12)
S(5) C(30) C(31) 120.9(9)
C(30) C(31) O(5) 118.8(14)
O(5) C(31) C(32) 121.5(14)
S(6) C(33) C(34) 110.7(10)
C(20) C(34) C(35) 114.8(12)
C(34) C(35) C(36) 107.7(13)
S(6) C(36) C(37) 118.5(10)
C(36) C(37) O(6) 127.4(12)
O(6) C(37) C(38) 117.3(11)