#------------------------------------------------------------------------------
#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/05/2000562.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_2000562
loop_
_publ_author_name
'Roos, H. M.'
'Dillen, J. L. M.'
_publ_section_title
;
 Structure of tris(5-acetyl-3-thienyl)methane-<i>n</i>-hexane (3/1)
 inclusion compound
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1882
_journal_page_last               1884
_journal_paper_doi               10.1107/S0108270192002312
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         '3(C19 H16 O3 S3),C6 H14'
_chemical_formula_sum            'C63 H62 O9 S9'
_chemical_formula_weight         1251.7
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                93.64(5)
_cell_angle_beta                 105.69(5)
_cell_angle_gamma                85.89(5)
_cell_formula_units_Z            2
_cell_length_a                   20.604(5)
_cell_length_b                   12.694(5)
_cell_length_c                   12.647(5)
_cell_volume                     3173(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.318
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_F_000             1312
_cod_data_source_file            al0531.cif
_cod_data_source_block           al0531a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        3173.0(10)
_cod_database_code               2000562
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .7700(3) .4614(4) .5932(4) .0420(10)
S(1) .92110(10) .27240(10) .77060(10) .0620(10)
C(2) .8799(2) .3893(5) .7227(5) .0540(10)
C(3) .8182(3) .3755(4) .6515(4) .0410(10)
C(4) .8035(3) .2675(4) .6362(5) .0470(10)
C(5) .8549(3) .2021(5) .6948(5) .0510(10)
C(6) .8597(4) .0864(5) .7013(6) .063(2)
O(1) .9103(3) .0425(3) .7589(4) .0820(10)
C(7) .8008(3) .0261(5) .6341(6) .085(2)
S(2) .76920(10) .4882(2) .27800(10) .0800(10)
C(8) .7401(3) .4606(5) .3855(5) .062(2)
C(9) .7844(3) .4833(4) .4845(5) .0480(10)
C(10) .8449(3) .5244(4) .4717(5) .0480(10)
C(11) .8429(3) .5329(4) .3648(5) .0550(10)
C(12) .8923(4) .5723(5) .3159(6) .073(2)
O(2) .8806(3) .5776(4) .2162(4) .1010(10)
C(13) .9583(3) .6040(5) .3874(6) .079(2)
S(3) .75410(10) .75170(10) .73710(10) .0600(10)
C(14) .7670(3) .6612(4) .6378(5) .0490(10)
C(15) .7666(3) .5591(5) .6654(5) .0400(10)
C(16) .7566(3) .5555(5) .7698(5) .0480(10)
C(17) .7487(3) .6545(5) .8207(5) .0470(10)
C(18) .7366(3) .6795(5) .9291(5) .0520(10)
O(3) .7284(2) .7710(3) .9588(3) .0690(10)
C(19) .7296(3) .5894(5) .9962(5) .078(2)
C(20) .9163(3) .9217(4) 1.0837(4) .0490(10)
S(4) .93200(10) .63020(10) .94580(10) .0570(10)
C(21) .9188(3) .7233(4) 1.0440(5) .0510(10)
C(22) .9206(3) .8227(4) 1.0131(5) .0440(10)
C(23) .9310(3) .8261(5) .9087(5) .0480(10)
C(24) .9393(3) .7272(5) .8610(5) .0470(10)
C(25) .9506(3) .6980(5) .7536(5) .0560(10)
O(4) .9563(2) .6063(3) .7243(3) .0740(10)
C(26) .9532(4) .7836(5) .6798(5) .095(2)
S(5) .76000(10) 1.09970(10) .90090(10) .0670(10)
C(27) .8047(3) .9881(5) .9518(5) .0600(10)
C(28) .8657(3) 1.0065(5) 1.0218(5) .0480(10)
C(29) .8766(3) 1.1149(5) 1.0341(5) .0510(10)
C(30) .8231(3) 1.1754(5) .9727(5) .0530(10)
C(31) .8147(4) 1.2903(6) .9618(6) .068(2)
O(5) .7658(3) 1.3302(3) .8988(4) .0880(10)
C(32) .8710(3) 1.3578(5) 1.0321(6) .087(2)
S(6) .91050(10) .8989(2) 1.39820(10) .0790(10)
C(33) .9424(3) .9244(5) 1.2908(5) .064(2)
C(34) .9002(3) .9020(4) 1.1911(5) .0510(10)
C(35) .8384(3) .8639(4) 1.2001(5) .0550(10)
C(36) .8356(3) .8559(5) 1.3088(5) .060(2)
C(37) .7834(4) .8203(5) 1.3517(6) .072(2)
O(6) .7924(3) .8203(4) 1.4512(4) .1060(10)
C(38) .7203(4) .7844(6) 1.2728(6) .096(2)
C(39) .4348(3) .2883(4) .2347(5) .0500(10)
S(7) .41260(10) .44080(10) .51460(10) .0600(10)
C(40) .4275(3) .3346(5) .4336(5) .0540(10)
C(41) .4276(3) .3641(5) .3299(5) .0480(10)
C(42) .4153(3) .4746(4) .3194(5) .0460(10)
C(43) .4068(3) .5273(5) .4132(5) .0470(10)
C(44) .3919(3) .6387(5) .4304(5) .0560(10)
O(7) .3818(2) .6728(3) .5176(3) .0690(10)
C(45) .3878(3) .7114(5) .3398(5) .077(2)
S(8) .58520(10) .3971(2) .1325(2) .0810(10)
C(46) .5441(3) .3671(5) .2260(5) .066(2)
C(47) .4841(3) .3242(5) .1768(5) .0510(10)
C(48) .4706(3) .3153(5) .0616(5) .0540(10)
C(49) .5215(4) .3512(5) .0263(5) .063(2)
C(50) .5272(4) .3599(6) -.0869(6) .081(2)
O(8) .5746(3) .4000(4) -.1042(4) .112(2)
C(51) .4714(4) .3186(6) -.1784(5) .112(2)
S(9) .43780(10) -.02580(10) .2566(2) .0800(10)
C(52) .4068(3) .0962(5) .2162(5) .064(2)
C(53) .4491(3) .1725(5) .2632(5) .0500(10)
C(54) .5096(3) .1326(5) .3371(5) .0540(10)
C(55) .5096(3) .0247(5) .3411(5) .0570(10)
C(56) .5621(4) -.0481(6) .4059(6) .075(2)
O(9) .5527(3) -.1428(4) .3990(4) .1020(10)
C(57) .6257(3) -.0068(5) .4787(5) .085(2)
C(58) .8563(6) .2051(9) .3562(9) .226(2)
C(59) .7873(6) .1677(10) .3232(11) .226(2)
C(60) .7448(7) .1433(10) .2238(10) .226(2)
C(61) .6833(7) .1058(10) .2114(10) .226(2)
C(62) .6437(7) .0747(10) .1104(11) .226(2)
C(63) .5840(6) .0243(9) .0831(9) .226(2)
H(1) .7199(3) .4325(4) .5731(4) ?
H(2) .9007(3) .4657(5) .7465(5) ?
H(4) .7568(3) .2394(4) .5839(5) ?
H(7A) .7619(3) .0809(5) .5898(6) ?
H(7B) .7809(3) -.0172(5) .6880(6) ?
H(7C) .8174(3) -.0285(5) .5764(8) ?
H(8) .6916(3) .4286(5) .3767(5) ?
H(10) .8871(3) .5460(4) .5395(5) ?
H(13A) .9600(3) .5943(5) .4723(6) ?
H(13B) .9647(3) .6858(5) .3758(6) ?
H(13C) .9985(3) .5549(5) .3663(6) ?
H(14) .7748(3) .6827(4) .5611(5) ?
H(16) .7550(3) .4823(5) .8080(5) ?
H(19A) .7390(3) .5153(5) .9545(5) ?
H(19B) .6791(3) .5931(5) 1.0066(5) ?
H(19C) .7658(3) .5950(5) 1.0759(5) ?
H(20) .9665(3) .9507(4) 1.1042(4) ?
H(21) .9101(3) .7045(4) 1.1210(5) ?
H(23) .9323(3) .8987(5) .8695(5) ?
H(26A) .9473(4) .8596(5) .7206(5) ?
H(26B) .9130(4) .7762(5) .6049(5) ?
H(26C) 1.0013(4) .7771(5) .6602(5) ?
H(27) .7863(3) .9099(5) .9304(5) ?
H(29) .9221(3) 1.1474(5) 1.0859(5) ?
H(32A) .9100(3) 1.3071(5) 1.0826(6) ?
H(32B) .8504(3) 1.4137(5) 1.0840(6) ?
H(32C) .8923(3) 1.3998(5) .9791(6) ?
H(33) .9914(3) .9553(5) 1.3020(5) ?
H(35) .7976(3) .8431(4) 1.1296(5) ?
H(38A) .7235(4) .7913(6) 1.1897(6) ?
H(38B) .6776(4) .8329(6) 1.2856(6) ?
H(38C) .7141(4) .7029(6) 1.2859(6) ?
H(39) .3851(3) .2918(4) .1777(5) ?
H(40) .4358(3) .2543(5) .4598(5) ?
H(42) .4129(3) .5135(4) .2449(5) ?
H(45A) .3983(3) .6666(5) .2703(5) ?
H(45B) .4245(3) .7707(5) .3684(5) ?
H(45C) .3378(3) .7494(5) .3156(5) ?
H(46) .5634(3) .3805(5) .3137(5) ?
H(48) .4255(3) .2839(5) .0077(5) ?
H(51A) .4345(4) .2864(6) -.1448(5) ?
H(51B) .4916(4) .2573(6) -.2258(5) ?
H(51C) .4476(4) .3821(6) -.2309(5) ?
H(52) .3581(3) .1116(5) .1589(5) ?
H(54) .5498(3) .1805(5) .3837(5) ?
H(57A) .6244(3) .0780(5) .4735(5) ?
H(57B) .6684(3) -.0425(5) .4527(5) ?
H(57C) .6305(3) -.0258(5) .5626(5) ?
H(58A) .8727(6) .2156(9) .4446(9) ?
H(58B) .8568(6) .2795(9) .3196(9) ?
H(58C) .8900(6) .1474(9) .3285(9) ?
H(59A) .7587(6) .2282(10) .3582(11) ?
H(59B) .7919(6) .0961(10) .3671(11) ?
H(60A) .7722(7) .0845(10) .1846(10) ?
H(60B) .7359(7) .2149(10) .1790(10) ?
H(61A) .6914(7) .0375(10) .2613(10) ?
H(61B) .6542(7) .1669(10) .2442(10) ?
H(62A) .6314(7) .1469(10) .0665(11) ?
H(62B) .6771(7) .0233(10) .0748(11) ?
H(63A) .5667(6) .0124(9) -.0051(9) ?
H(63B) .5464(6) .0723(9) .1124(9) ?
H(63C) .5920(6) -.0512(9) .1207(9) ?
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) 111.0(5)
C(9) C(1) C(15) 113.4(5)
S(1) C(2) C(3) 112.8(4)
C(1) C(3) C(4) 122.3(5)
C(3) C(4) C(5) 112.9(5)
S(1) C(5) C(6) 118.6(4)
C(5) C(6) O(1) 120.0(6)
O(1) C(6) C(7) 122.3(6)
S(2) C(8) C(9) 112.7(5)
C(1) C(9) C(10) 126.2(5)
C(9) C(10) C(11) 112.1(5)
S(2) C(11) C(12) 118.2(5)
C(11) C(12) O(2) 120.9(7)
O(2) C(12) C(13) 119.4(8)
S(3) C(14) C(15) 113.2(5)
C(1) C(15) C(16) 122.3(5)
C(15) C(16) C(17) 114.2(5)
S(3) C(17) C(18) 121.4(4)
C(17) C(18) O(3) 119.6(6)
O(3) C(18) C(19) 121.9(6)
C(22) C(20) C(34) 113.6(5)
C(21) S(4) C(24) 91.4(3)
C(20) C(22) C(21) 125.1(6)
C(21) C(22) C(23) 113.2(5)
S(4) C(24) C(23) 110.6(5)
C(23) C(24) C(25) 129.4(6)
C(24) C(25) C(26) 118.8(5)
C(27) S(5) C(30) 91.2(3)
C(20) C(28) C(27) 125.4(5)
C(3) C(1) C(15) 112.9(4)
C(2) S(1) C(5) 91.2(3)
C(1) C(3) C(2) 126.1(5)
C(2) C(3) C(4) 111.6(5)
S(1) C(5) C(4) 111.5(4)
C(4) C(5) C(6) 129.9(5)
C(5) C(6) C(7) 117.7(5)
C(8) S(2) C(11) 91.7(3)
C(1) C(9) C(8) 122.0(6)
C(8) C(9) C(10) 111.7(6)
S(2) C(11) C(10) 111.8(5)
C(10) C(11) C(12) 130.0(6)
C(11) C(12) C(13) 119.7(6)
C(14) S(3) C(17) 91.8(3)
C(1) C(15) C(14) 126.8(5)
C(14) C(15) C(16) 110.7(5)
S(3) C(17) C(16) 110.1(5)
C(16) C(17) C(18) 128.6(6)
C(17) C(18) C(19) 118.3(5)
C(22) C(20) C(28) 112.3(4)
C(28) C(20) C(34) 109.6(5)
S(4) C(21) C(22) 111.7(5)
C(20) C(22) C(23) 121.7(5)
C(22) C(23) C(24) 113.0(5)
S(4) C(24) C(25) 120.0(4)
C(24) C(25) O(4) 120.5(6)
O(4) C(25) C(26) 120.7(6)
S(5) C(27) C(28) 113.5(5)
C(20) C(28) C(29) 123.5(5)
C(27) C(28) C(29) 111.1(5)
S(5) C(30) C(29) 111.6(4)
C(29) C(30) C(31) 129.8(6)
C(30) C(31) C(32) 117.7(5)
C(33) S(6) C(36) 92.1(3)
C(20) C(34) C(33) 123.1(6)
C(33) C(34) C(35) 111.6(6)
S(6) C(36) C(35) 109.0(5)
C(35) C(36) C(37) 130.6(6)
C(36) C(37) C(38) 118.6(7)
C(41) C(39) C(47) 112.4(5)
C(47) C(39) C(53) 111.6(5)
S(7) C(40) C(41) 111.6(4)
C(39) C(41) C(42) 122.9(5)
C(41) C(42) C(43) 113.4(6)
S(7) C(43) C(44) 121.0(5)
C(43) C(44) O(7) 120.1(6)
O(7) C(44) C(45) 120.7(6)
S(8) C(46) C(47) 111.9(5)
C(39) C(47) C(48) 121.1(5)
C(47) C(48) C(49) 111.8(5)
S(8) C(49) C(50) 117.8(6)
C(49) C(50) O(8) 121.3(6)
O(8) C(50) C(51) 121.7(7)
S(9) C(52) C(53) 112.9(4)
C(39) C(53) C(54) 123.9(5)
C(53) C(54) C(55) 110.6(5)
S(9) C(55) C(56) 119.0(5)
C(55) C(56) O(9) 119.1(6)
O(9) C(56) C(57) 120.7(6)
C(59) C(60) C(61) 123.3(14)
C(61) C(62) C(63) 129.8(14)
C(28) C(29) C(30) 112.7(5)
S(5) C(30) C(31) 118.7(4)
C(30) C(31) O(5) 121.1(6)
O(5) C(31) C(32) 121.2(6)
S(6) C(33) C(34) 113.5(6)
C(20) C(34) C(35) 125.2(5)
C(34) C(35) C(36) 113.8(5)
S(6) C(36) C(37) 120.3(5)
C(36) C(37) O(6) 119.0(7)
O(6) C(37) C(38) 122.4(8)
C(41) C(39) C(53) 114.9(5)
C(40) S(7) C(43) 92.6(3)
C(39) C(41) C(40) 125.4(5)
C(40) C(41) C(42) 111.5(5)
S(7) C(43) C(42) 110.8(4)
C(42) C(43) C(44) 128.1(6)
C(43) C(44) C(45) 119.2(6)
C(46) S(8) C(49) 91.2(3)
C(39) C(47) C(46) 126.1(5)
C(46) C(47) C(48) 112.8(6)
S(8) C(49) C(48) 112.3(5)
C(48) C(49) C(50) 129.9(6)
C(49) C(50) C(51) 117.0(7)
C(52) S(9) C(55) 91.2(3)
C(39) C(53) C(52) 123.1(5)
C(52) C(53) C(54) 112.9(5)
S(9) C(55) C(54) 112.4(4)
C(54) C(55) C(56) 128.6(6)
C(55) C(56) C(57) 120.2(6)
C(58) C(59) C(60) 132.5(14)
C(60) C(61) C(62) 121.7(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(3) 1.506(7)
C(1) C(15) 1.502(8)
S(1) C(5) 1.713(6)
C(3) C(4) 1.416(8)
C(5) C(6) 1.471(9)
C(6) C(7) 1.508(9)
S(2) C(11) 1.725(6)
C(9) C(10) 1.438(10)
C(11) C(12) 1.457(12)
C(12) C(13) 1.482(10)
S(3) C(17) 1.703(6)
C(15) C(16) 1.395(9)
C(17) C(18) 1.469(9)
C(18) C(19) 1.504(9)
C(20) C(28) 1.537(8)
S(4) C(21) 1.722(6)
C(21) C(22) 1.351(8)
C(23) C(24) 1.379(8)
C(25) O(4) 1.207(8)
S(5) C(27) 1.697(6)
C(27) C(28) 1.355(8)
C(29) C(30) 1.379(8)
C(31) O(5) 1.205(8)
S(6) C(33) 1.717(8)
C(33) C(34) 1.350(8)
C(35) C(36) 1.402(10)
C(37) O(6) 1.221(9)
C(39) C(41) 1.525(8)
C(39) C(53) 1.525(8)
S(7) C(43) 1.715(6)
C(41) C(42) 1.415(8)
C(43) C(44) 1.441(9)
C(44) C(45) 1.497(10)
S(8) C(49) 1.709(6)
C(47) C(48) 1.406(8)
C(1) C(9) 1.528(9)
S(1) C(2) 1.716(6)
C(2) C(3) 1.359(7)
C(4) C(5) 1.375(8)
C(6) O(1) 1.218(8)
S(2) C(8) 1.692(7)
C(8) C(9) 1.362(8)
C(10) C(11) 1.353(9)
C(12) O(2) 1.223(9)
S(3) C(14) 1.709(6)
C(14) C(15) 1.364(8)
C(16) C(17) 1.394(8)
C(18) O(3) 1.213(8)
C(20) C(22) 1.507(8)
C(20) C(34) 1.521(9)
S(4) C(24) 1.723(7)
C(22) C(23) 1.396(9)
C(24) C(25) 1.460(9)
C(25) C(26) 1.489(10)
S(5) C(30) 1.693(6)
C(28) C(29) 1.402(8)
C(30) C(31) 1.467(9)
C(31) C(32) 1.535(9)
S(6) C(36) 1.748(6)
C(34) C(35) 1.431(10)
C(36) C(37) 1.439(12)
C(37) C(38) 1.489(10)
C(39) C(47) 1.513(10)
S(7) C(40) 1.702(6)
C(40) C(41) 1.387(9)
C(42) C(43) 1.371(8)
C(44) O(7) 1.224(8)
S(8) C(46) 1.704(8)
C(46) C(47) 1.359(9)
C(48) C(49) 1.361(11)
C(49) C(50) 1.479(11)
C(50) C(51) 1.493(10)
S(9) C(55) 1.714(6)
C(53) C(54) 1.422(8)
C(55) C(56) 1.472(9)
C(56) C(57) 1.493(10)
C(59) C(60) 1.36(2)
C(61) C(62) 1.37(2)
C(50) O(8) 1.209(11)
S(9) C(52) 1.688(6)
C(52) C(53) 1.349(9)
C(54) C(55) 1.374(9)
C(56) O(9) 1.224(9)
C(58) C(59) 1.47(2)
C(60) C(61) 1.35(2)
C(62) C(63) 1.38(2)
C(1) H(1) 1.080(8)
C(4) H(4) 1.080(8)
C(7) H(7B) 1.080(11)
C(8) H(8) 1.080(10)
C(13) H(13A) 1.080(10)
C(13) H(13C) 1.080(10)
C(16) H(16) 1.080(9)
C(19) H(19B) 1.080(10)
C(20) H(20) 1.080(9)
C(23) H(23) 1.080(9)
C(26) H(26B) 1.080(9)
C(27) H(27) 1.080(9)
C(32) H(32A) 1.080(8)
C(32) H(32C) 1.080(11)
C(35) H(35) 1.080(8)
C(38) H(38B) 1.080(10)
C(39) H(39) 1.080(7)
C(42) H(42) 1.080(9)
C(45) H(45B) 1.080(9)
C(46) H(46) 1.080(8)
C(51) H(51A) 1.080(12)
C(51) H(51C) 1.080(10)
C(54) H(54) 1.080(8)
C(57) H(57B) 1.080(10)
C(58) H(58A) 1.08(2)
C(58) H(58C) 1.08(2)
C(59) H(59B) 1.08(2)
C(60) H(60B) 1.08(2)
C(61) H(61B) 1.08(2)
C(62) H(62B) 1.08(2)
C(63) H(63B) 1.08(2)
C(2) H(2) 1.080(8)
C(7) H(7A) 1.080(8)
C(7) H(7C) 1.080(10)
C(10) H(10) 1.080(7)
C(13) H(13B) 1.080(9)
C(14) H(14) 1.080(9)
C(19) H(19A) 1.080(9)
C(19) H(19C) 1.080(8)
C(21) H(21) 1.080(9)
C(26) H(26A) 1.080(9)
C(26) H(26C) 1.080(12)
C(29) H(29) 1.080(8)
C(32) H(32B) 1.080(10)
C(33) H(33) 1.080(10)
C(38) H(38A) 1.080(11)
C(38) H(38C) 1.080(10)
C(40) H(40) 1.080(8)
C(45) H(45A) 1.080(9)
C(45) H(45C) 1.080(9)
C(48) H(48) 1.080(8)
C(51) H(51B) 1.080(11)
C(52) H(52) 1.080(8)
C(57) H(57A) 1.080(9)
C(57) H(57C) 1.080(10)
C(58) H(58B) 1.08(2)
C(59) H(59A) 1.08(2)
C(60) H(60A) 1.08(2)
C(61) H(61A) 1.08(2)
C(62) H(62A) 1.08(2)
C(63) H(63A) 1.08(2)
C(63) H(63C) 1.08(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053401