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#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/11/2101104.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_2101104
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         'C19 H23 Bi1 O2'
_chemical_formula_sum            'C19 H23 Bi O2'
_chemical_formula_weight         492.37
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.
_cell_angle_beta                 103.17(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.635(3)
_cell_length_b                   8.837(2)
_cell_length_c                   18.149(4)
_cell_volume                     1817.0(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    9.680
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_F_000             944
_cod_data_source_file            as0619.cif
_cod_data_source_block           as0619a
_cod_original_cell_volume        1817.0(7)
_cod_original_formula_sum        'C19 H23 Bi1 O2'
_cod_database_code               2101104
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Bi(1) .50003(3) .10858(4) .10119(2)
O(1) .5587(6) -.0947(8) .0579(4)
O(2) .3847(7) .2737(9) .1757(5)
C(11) .5672(8) -.0279(12) .2063(6)
C(12) .6214(8) -.1625(12) .1918(6)
C(13) .6713(10) -.2587(15) .2518(7)
C(14) .6627(10) -.2227(15) .3260(6)
C(15) .6079(10) -.0916(14) .3405(6)
C(16) .5587(9) .0053(13) .2807(6)
C(17) .6318(9) -.1955(11) .1104(6)
C(18) .7616(10) -.1701(16) .1064(7)
C(19) .5933(13) -.3593(13) .0850(8)
C(21) .3149(8) .0262(11) .0913(5)
C(22) .2312(8) .1068(11) .1201(5)
C(23) .1164(9) .0497(15) .1079(6)
C(24) .0861(10) -.0893(15) .0741(7)
C(25) .1696(10) -.1718(14) .0480(6)
C(26) .2839(9) -.1141(11) .0558(6)
C(27) .2590(9) .2609(12) .1582(6)
C(28) .2059(15) .3885(14) .1039(8)
C(29) .2136(11) .2682(14) .2317(7)
C(30) .4405(14) .4074(14) .2132(9)
H(13) .714(10) -.356(11) .242(7)
H(14) .701(10) -.303(13) .367(6)
H(15) .603(9) -.069(12) .394(6)
H(16) .518(12) .104(12) .291(7)
H(181) .764(10) -.173(14) .049(7)
H(182) .812(11) -.256(14) .134(7)
H(183) .787(12) -.071(14) .125(7)
H(191) .621(11) -.383(11) .034(7)
H(192) .507(11) -.371(13) .079(8)
H(193) .638(11) -.433(13) .127(7)
H(23) .053(10) .111(11) .127(6)
H(24) .001(11) -.127(12) .067(8)
H(25) .148(9) -.277(13) .022(6)
H(26) .345(9) -.176(12) .037(6)
H(281) .225(10) .488(16) .128(7)
H(282) .236(13) .381(13) .057(8)
H(283) .116(13) .376(13) .090(8)
H(291) .254(10) .189(13) .269(6)
H(292) .123(10) .247(14) .219(6)
H(293) .228(10) .373(10) .255(6)
H(301) .421(12) .424(13) .267(7)
H(302) .535(13) .404(12) .221(7)
H(303) .407(11) .500(17) .178(7)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1) Bi(1) O(2) 157.3(3)
O(1) Bi(1) C(11) 77.4(3)
O(2) Bi(1) C(11) 88.9(3)
O(1) Bi(1) C(21) 94.5(3)
O(2) Bi(1) C(21) 67.6(3)
C(11) Bi(1) C(21) 92.1(4)
Bi(1) O(1) C(17) 118.0(6)
Bi(1) C(11) C(12) 112.5(7)
Bi(1) C(11) C(16) 128.1(8)
C(11) C(12) C(17) 118.7(9)
C(13) C(12) C(17) 121.6(10)
O(1) C(17) C(12) 110.9(8)
O(1) C(17) C(18) 108.5(9)
O(1) C(17) C(19) 107.1(9)
C(12) C(17) C(18) 108.0(9)
C(12) C(17) C(19) 112.4(9)
C(18) C(17) C(19) 109.9(10)
Bi(1) O(2) C(27) 118.0(6)
Bi(1) O(2) C(30) 118.8(8)
C(27) O(2) C(30) 119.8(10)
Bi(1) C(21) C(22) 122.8(7)
Bi(1) C(21) C(26) 117.7(7)
C(21) C(22) C(27) 121.9(9)
C(23) C(22) C(27) 119.3(9)
O(2) C(27) C(22) 105.8(8)
O(2) C(27) C(28) 109.1(10)
O(2) C(27) C(29) 109.8(9)
C(22) C(27) C(28) 110.6(10)
C(22) C(27) C(29) 110.5(9)
C(28) C(27) C(29) 111.0(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Bi(1) O(1) 2.134(7)
Bi(1) O(2) 2.566(8)
Bi(1) C(11) 2.242(11)
Bi(1) C(21) 2.241(10)
O(1) C(17) 1.434(13)
C(11) C(12) 1.399(15)
C(12) C(17) 1.537(15)
C(17) C(18) 1.545(17)
C(17) C(19) 1.554(19)
O(2) C(27) 1.429(14)
O(2) C(30) 1.442(19)
C(21) C(22) 1.401(14)
C(22) C(27) 1.528(14)
C(27) C(28) 1.53(2)
C(27) C(29) 1.543(16)
