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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/11/2101105.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_2101105
loop_
_publ_author_name
'Yoshida, S.'
'Yasui, M.'
'Iwasaki, F.'
'Yamamoto, Y.'
'Chen, X.'
'Akiba, K.'
_publ_section_title
;
 Crystal and molecular structures of bismuth compounds of a
 spiro-σ-sulfurane type
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              151
_journal_page_last               157
_journal_paper_doi               10.1107/S0108768193010201
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C18 H21 Bi1 O2'
_chemical_formula_sum            'C18 H21 Bi O2'
_chemical_formula_weight         478.34
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 109.69(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            12
_cell_length_a                   19.902(4)
_cell_length_b                   18.353(2)
_cell_length_c                   17.303(2)
_cell_volume                     5950.6(17)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    8.865
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      1.663
_exptl_crystal_F_000             2736
_cod_data_source_file            as0619.cif
_cod_data_source_block           as0619b
_cod_original_cell_volume        5951.0(10)
_cod_original_formula_sum        'C18 H21 Bi1 O2'
_cod_database_code               2101105
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Bi(1A) .0000 .18482(5) .2500
O(1A) .1168(6) .2081(7) .2576(7)
C(11A) .0433(8) .2602(10) .3510(10)
C(12A) .1148(10) .2847(10) .3699(11)
C(13A) .1454(11) .3321(13) .4374(12)
C(14A) .1091(12) .3547(15) .4870(14)
C(15A) .0388(14) .3349(16) .4694(14)
C(16A) .0042(11) .2874(12) .4029(13)
C(17A) .1589(9) .2611(10) .3168(11)
C(18A) .1743(13) .3276(12) .2695(15)
C(19A) .2270(10) .2266(11) .3677(13)
Bi(1B) .09987(4) -.00883(5) .24710(5)
O(1B) .1686(7) .0858(6) .2231(8)
O(2B) .0666(6) -.1267(6) .2622(8)
C(11B) .1192(11) -.0373(10) .1328(10)
C(12B) .1593(11) .0123(11) .1054(13)
C(13B) .1683(19) -.0079(12) .0295(16)
C(14B) .1460(18) -.0687(15) -.0123(15)
C(15B) .1089(18) -.1126(14) .0151(14)
C(16B) .0963(14) -.0993(13) .0889(14)
C(17B) .1937(11) .0796(10) .1563(13)
C(18B) .1707(17) .1454(12) .1043(15)
C(19B) .2728(14) .0741(17) .1871(18)
C(21B) .1932(9) -.0644(10) .3346(10)
C(22B) .1852(9) -.1340(10) .3545(10)
C(23B) .2440(11) -.1696(12) .4144(12)
C(24B) .3103(11) -.1351(12) .4502(13)
C(25B) .3194(12) -.0659(15) .4306(13)
C(26B) .2610(12) -.0297(11) .3729(13)
C(27B) .1173(10) -.1745(10) .3175(12)
C(28B) .1340(13) -.2344(14) .268(2)
C(29B) .0859(13) -.1981(17) .3816(17)
H(1A) .135(18) .188(19) .23(2)
H(13A) .197(10) .350(11) .448(11)
H(14A) .134(11) .388(12) .537(12)
H(15A) .013(11) .352(13) .508(12)
H(16A) -.048(10) .271(10) .390(11)
H(13B) .202(11) .031(12) .011(13)
H(14B) .162(11) -.079(12) -.063(12)
H(15B) .093(12) -.162(14) -.015(13)
H(16B) .063(10) -.136(11) .108(11)
H(181A) .197(10) .312(11) .229(12)
H(182A) .125(10) .352(11) .234(11)
H(183A) .202(10) .366(11) .306(11)
H(191A) .258(10) .261(10) .408(11)
H(192A) .217(9) .183(10) .399(11)
H(193A) .253(10) .207(10) .331(11)
H(1B) .178(18) .12(2) .254(19)
H(2B) .025(17) -.142(18) .23(2)
H(23B) .237(10) -.222(10) .433(11)
H(24B) .352(10) -.163(11) .492(11)
H(25B) .366(11) -.037(12) .459(12)
H(26B) .267(10) .025(10) .355(11)
H(181B) .183(11) .141(12) .052(12)
H(182B) .117(11) .151(13) .086(12)
H(183B) .193(12) .190(12) .133(13)
H(191B) .296(11) .118(13) .221(13)
H(192B) .290(12) .029(13) .233(14)
H(193B) .293(11) .070(13) .140(14)
H(281B) .100(12) -.232(14) .207(15)
H(282B) .182(13) -.239(14) .270(15)
H(283B) .119(13) -.287(14) .286(15)
H(291B) .116(13) -.236(13) .419(15)
H(292B) .076(13) -.157(14) .412(14)
H(293B) .037(12) -.224(14) .351(14)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1A) Bi(1A) O(2A) 158.8(4)
O(1A) Bi(1A) C(11A) 73.6(6)
O(2A) Bi(1A) C(11A) 92.7(6)
C(11A) Bi(1A) C(21A) 100.7(7)
Bi(1A) O(1A) C(17A) 119.3(10)
Bi(1A) C(11A) C(12A) 118.8(14)
Bi(1A) C(11A) C(16A) 124.3(14)
C(11A) C(12A) C(17A) 120.3(17)
C(13A) C(12A) C(17A) 119.6(18)
O(1A) C(17A) C(12A) 107.5(15)
O(1A) C(17A) C(18A) 108.8(16)
O(1A) C(17A) C(19A) 109.0(16)
C(12A) C(17A) C(18A) 110.3(17)
C(12A) C(17A) C(19A) 111.0(17)
C(18A) C(17A) C(19A) 110.1(18)
O(1B) Bi(1B) O(2B) 158.1(5)
O(1B) Bi(1B) C(11B) 74.1(7)
O(2B) Bi(1B) C(11B) 91.3(6)
O(1B) Bi(1B) C(21B) 93.3(6)
O(2B) Bi(1B) C(21B) 72.3(6)
C(11B) Bi(1B) C(21B) 98.4(7)
Bi(1B) O(1B) C(17B) 118.4(12)
Bi(1B) C(11B) C(12B) 116.3(16)
Bi(1B) C(11B) C(16B) 125.1(17)
C(11B) C(12B) C(17B) 122.(2)
C(13B) C(12B) C(17B) 124.(2)
O(1B) C(17B) C(12B) 108.8(17)
O(1B) C(17B C(18B) 108.(2)
O(1B) C(17B) C(19B) 109.7(19)
C(12B) C(17B) C(18B) 109.(2)
C(12B) C(17B) C(19B) 111.(2)
C(18B) C(17B) C(19B) 110.(2)
Bi(1B) O(2B) C(27B) 119.1(11)
Bi(1B) C(21B) C(22B) 117.9(14)
Bi(1B) C(21B) C(26B) 123.6(14)
C(21B) C(22B) C(27B) 122.3(18)
C(23B) C(22B) C(27B) 119.1(18)
O(2B) C(27B) C(22B) 108.4(16)
O(2B) C(27B) C(28B) 108.(2)
O(2B) C(27B) C(29B) 107.1(18)
C(22B) C(27B) C(28B) 106.(2)
C(22B) C(27B) C(29B) 111.7(19)
C(28B) C(27B) C(29B) 116.(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Bi(1A) O(1A) 2.323(13)
Bi(1A) C(11A) 2.168(18)
O(1A) C(17A) 1.46(2)
C(11A) C(12A) 1.42(3)
C(12A) C(17A) 1.53(3)
C(17A) C(18A) 1.56(3)
C(17A) C(19A) 1.49(3)
Bi(1B) O(1B) 2.334(13)
Bi(1B) O(2B) 2.303(13)
Bi(1B) C(11B) 2.20(2)
Bi(1B) C(21B) 2.210(19)
O(1B) C(17B) 1.41(3)
C(11B) C(12B) 1.40(3)
C(12B) C(17B) 1.54(3)
C(17B) C(18B) 1.48(4)
C(17B) C(19B) 1.49(4)
O(2B) C(27B) 1.43(3)
C(21B) C(22B) 1.35(3)
C(22B) C(27B) 1.48(3)
C(27B) C(28B) 1.50(4)
C(27B) C(29B) 1.51(4)
