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#$Date: 2022-09-28 17:08:17 +0200 (Wed 28 de Sep de 2022) $
#$Revision: 278247 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/10/2101085.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_2101085
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_paper_doi               10.1107/S0108768193009152
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C42 H40 O8 S6'
_chemical_formula_weight         865
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.42(5)
_cell_angle_beta                 106.43(5)
_cell_angle_gamma                99.05(5)
_cell_formula_units_Z            1
_cell_length_a                   12.329(5)
_cell_length_b                   11.229(5)
_cell_length_c                   8.229(5)
_cell_volume                     1057.0(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            cr0456.cif
_cod_data_source_block           cr0456a
_cod_original_cell_volume        1056.97
_cod_database_code               2101085
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) .3454(3) .3183(3) .4061(4) .0440(8)
S(1) .35100(10) .33830(10) .90330(10) .0502(2)
C(2) .3525(3) .2715(3) .7031(5) .0478(9)
C(3) .3526(3) .3515(3) .5959(4) .0413(8)
C(4) .3524(3) .4725(3) .6779(5) .0451(8)
C(5) .3513(3) .4794(3) .8441(5) .0444(8)
C(6) .3482(3) .5858(3) .9710(5) .0522(9)
O(1) .3445(3) .5725(3) 1.1136(4) .0694(8)
C(7) .3461(5) .7060(4) .9142(7) .0772(13)
S(2) .48790(10) .04200(10) .24080(10) .0524(2)
C(8) .3837(3) .1261(3) .2371(5) .0494(9)
C(9) .4158(3) .2236(3) .3751(4) .0406(7)
C(10) .5287(3) .2286(3) .4852(4) .0419(8)
C(11) .5793(3) .1368(3) .4307(4) .0433(8)
C(12) .6924(3) .1114(3) .5100(5) .0505(9)
O(2) .7259(3) .0262(3) .4432(4) .0721(8)
C(13) .7662(4) .1925(5) .6788(6) .0752(13)
S(3) .02070(10) .28850(10) .0926(2) .0682(3)
C(14) .1646(3) .3499(4) .1909(5) .0569(10)
C(15) .2185(3) .2800(3) .2953(4) .0434(8)
C(16) .1411(3) .1722(3) .2954(5) .0472(8)
C(17) .0309(3) .1643(4) .1916(5) .0496(9)
C(18) -.0745(3) .0681(4) .1534(5) .0578(10)
O(3) -.1641(3) .0768(3) .0503(4) .0903(11)
C(19) -.0688(4) -.0371(4) .2440(6) .0736(13)
C(39) .0469(17) .369(3) .645(6) .192(14)
C(40) -.0153(13) .4076(16) .5292(19) .094(5)
O(7) -.1247(8) .4011(11) .4707(13) .137(4)
O(8) .0413(9) .5136(13) .5027(19) .140(4)
C(41) -.0262(18) .5672(17) .290(3) .137(6)
C(42) -.045(2) .669(3) .385(3) .115(5)
H(1) .3795 .3888 .3725 ?
H(2) .3532 .1868 .6710 ?
H(4) .3529 .5411 .6226 ?
H(8) .3109 .1075 .1489 ?
H(10) .5659 .2899 .5873 ?
H(14) .2029 .4253 .1741 ?
H(16) .1636 .1119 .3605 ?
H(7A) .3442 .7666 1.0063 ?
H(7B) .4134 .7304 .8828 ?
H(7C) .2793 .6973 .8175 ?
H(7D) .3471 .6962 .7981 ?
H(7E) .4120 .7655 .9869 ?
H(7F) .2778 .7324 .9216 ?
H(13A) .8372 .1665 .7166 ?
H(13B) .7810 .2752 .6644 ?
H(13C) .7270 .1870 .7625 ?
H(13D) .7263 .2527 .7124 ?
H(13E) .8365 .2321 .6665 ?
H(13F) .7825 .1440 .7646 ?
H(19A) -.1426 -.0910 .2063 ?
H(19B) -.0135 -.0802 .2179 ?
H(19C) -.0468 -.0071 .3651 ?
H(19D) .0074 -.0278 .3199 ?
H(19E) -.0885 -.1118 .1611 ?
H(19F) -.1217 -.0386 .3083 ?
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) 113.1(3)
C(15) C(1) C(3) 112.2(3)
C(15) C(1) C(9) 111.0(3)
C(5) S(1) C(2) 91.4(2)
C(3) C(2) S(1) 112.6(3)
C(2) C(3) C(1) 125.5(3)
C(4) C(3) C(1) 123.0(3)
C(4) C(3) C(2) 111.4(3)
C(5) C(4) C(3) 113.5(3)
C(4) C(5) S(1) 111.2(3)
C(6) C(5) S(1) 119.5(3)
C(6) C(5) C(4) 129.4(3)
O(1) C(6) C(5) 121.1(4)
C(7) C(6) C(5) 118.0(4)
C(7) C(6) O(1) 121.0(4)
C(11) S(2) C(8) 91.4(2)
C(9) C(8) S(2) 113.4(3)
C(8) C(9) C(1) 124.0(3)
C(10) C(9) C(1) 125.0(3)
C(10) C(9) C(8) 111.0(3)
C(11) C(10) C(9) 113.9(4)
C(10) C(11) S(2) 110.2(3)
C(12) C(11) S(2) 118.5(3)
C(12) C(11) C(10) 131.3(4)
O(2) C(12) C(11) 120.8(4)
C(13) C(12) C(11) 118.7(4)
C(13) C(12) O(2) 120.5(4)
C(17) S(3) C(14) 91.3(2)
C(15) C(14) S(3) 113.3(3)
C(14) C(15) C(1) 125.4(3)
C(16) C(15) C(1) 123.8(3)
C(16) C(15) C(14) 110.8(3)
C(17) C(16) C(15) 114.2(3)
C(16) C(17) S(3) 110.4(3)
C(18) C(17) S(3) 118.7(3)
C(18) C(17) C(16) 130.9(4)
O(3) C(18) C(17) 120.6(4)
C(19) C(18) C(17) 117.8(4)
C(19) C(18) O(3) 121.5(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(3) 1.516(5)
C(1) C(9) 1.508(5)
C(1) C(15) 1.519(5)
S(1) C(2) 1.709(4)
S(1) C(5) 1.720(4)
C(2) C(3) 1.366(5)
C(3) C(4) 1.412(5)
C(4) C(5) 1.362(5)
C(5) C(6) 1.459(5)
C(6) O(1) 1.217(5)
C(6) C(7) 1.495(6)
S(2) C(8) 1.699(4)
S(2) C(11) 1.734(4)
C(8) C(9) 1.353(6)
C(9) C(10) 1.419(5)
C(10) C(11) 1.363(6)
C(11) C(12) 1.455(6)
C(12) O(2) 1.209(6)
C(12) C(13) 1.491(7)
S(3) C(14) 1.707(4)
S(3) C(17) 1.716(4)
C(14) C(15) 1.353(5)
C(15) C(16) 1.408(5)
C(16) C(17) 1.368(5)
C(17) C(18) 1.461(6)
C(18) O(3) 1.213(5)
C(18) C(19) 1.500(7)
