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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/2/10/11/2101106.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_2101106
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         'C26 H30 Bi1 F12 N1 O3'
_chemical_formula_sum            'C26 H30 Bi F12 N O3'
_chemical_formula_weight         841.49
_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                 90.19(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   15.547(2)
_cell_length_b                   15.900(2)
_cell_length_c                   11.996(2)
_cell_volume                     2965.4(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    6.029
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_meas      1.896
_exptl_crystal_F_000             1632
_cod_data_source_file            as0619.cif
_cod_data_source_block           as0619c
_cod_original_cell_volume        2965.4(8)
_cod_original_formula_sum        'C26 H30 Bi1 F12 N1 O3'
_cod_database_code               2101106
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) .56764(2) .10591(2) .47799(2)
O(1) .6773(3) .0421(3) .5764(4)
O(2) .4999(3) .1948(3) .3581(4)
C(11) .6702(5) .0802(4) .3522(6)
C(12) .7442(5) .0383(5) .3918(6)
C(13) .8101(5) .0232(5) .3190(7)
C(14) .8051(6) .0490(6) .2090(7)
C(15) .7329(6) .0877(6) .1697(7)
C(16) .6654(5) .1039(5) .2417(6)
C(17) .7442(5) .0108(5) .5162(6)
C(18) .8278(5) .0398(7) .5740(7)
C(19) .7400(6) -.0857(5) .5176(8)
C(21) .6165(5) .2356(5) .5182(6)
C(22) .5761(5) .3015(5) .4645(6)
C(23) .6010(6) .3834(5) .4895(7)
C(24) .6665(7) .4000(6) .5626(8)
C(25) .7076(6) .3349(6) .6176(7)
C(26) .6814(5) .2525(5) .5956(6)
C(27) .5058(5) .2792(5) .3779(6)
C(28) .5246(5) .3216(5) .2642(7)
C(29) .4176(5) .3099(5) .4219(7)
F(1) .8273(4) .0269(4) .6830(4)
F(2) .8997(3) .0048(5) .5369(5)
F(3) .8374(4) .1242(4) .5618(5)
F(4) .6644(4) -.1101(3) .4710(5)
F(5) .7397(4) -.1162(3) .6219(5)
F(6) .8027(4) -.1249(3) .4653(6)
F(7) .6043(3) .3047(4) .2318(4)
F(8) .5171(4) .4052(3) .2644(5)
F(9) .4722(4) .2929(4) .1832(4)
F(10) .4000(4) .2729(3) .5180(4)
F(11) .4130(4) .3927(3) .4397(6)
F(12) .3529(3) .2918(4) .3513(5)
N(1E) .4621(4) .1945(4) -.1368(5)
C(1E) .5426(6) .1522(6) -.1817(8)
C(2E) .6227(7) .1597(9) -.1108(12)
C(3E) .4352(6) .1548(7) -.0267(8)
C(4E) .4039(7) .0673(7) -.0350(10)
C(5E) .3932(6) .1821(6) -.2241(7)
C(6E) .3056(6) .2173(7) -.1922(11)
C(7E) .4789(7) .2872(6) -.1132(8)
C(8E) .5107(7) .3382(6) -.2110(10)
O(3) .5750(5) -.0490(5) .7437(5)
H(13) .863(5) -.009(5) .345(7)
H(14) .857(5) .040(5) .156(6)
H(15) .728(6) .104(5) .087(7)
H(16) .612(5) .134(5) .212(7)
H(23) .570(5) .433(6) .453(6)
H(24) .684(5) .462(5) .576(7)
H(25) .755(5) .347(6) .677(7)
H(26) .712(5) .203(5) .636(6)
H(11E) .528(6) .089(6) -.190(8)
H(12E) .555(4) .176(5) -.257(6)
H(21E) .490(6) .156(6) .026(7)
H(22E) .390(6) .191(6) .009(7)
H(23E) .411(6) .212(6) -.297(7)
H(31E) .386(6) .119(5) -.241(7)
H(32E) .423(6) .312(6) -.086(8)
H(41E) .523(6) .290(6) -.051(8)
H(42E) .638(6) .223(6) -.099(8)
H(43E) .610(7) .139(7) -.029(8)
H(51E) .672(7) .131(7) -.139(9)
H(52E) .351(6) .061(6) -.080(8)
H(61E) .449(6) .028(6) -.070(8)
H(62E) .392(6) .042(6) .042(7)
H(63E) .284(6) .188(6) -.122(8)
H(71E) .310(6) .279(6) -.173(8)
H(72E) .262(7) .209(7) -.252(9)
H(81E) .568(5) .317(6) -.239(7)
H(82E) .468(6) .336(6) -.275(8)
H(83E) .517(6) .399(6) -.189(8)
H(1H) .548(7) -.100(6) .707(9)
H(2H) .609(6) -.018(6) .686(8)
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) 159.7(2)
O(1) Bi(1) C(11) 74.8(2)
O(2) Bi(1) C(11) 91.0(2)
O(1) Bi(1) C(21) 92.6(2)
O(2) Bi(1) C(21) 73.8(2)
C(11) Bi(1) C(21) 94.1(3)
Bi(1) O(1) C(17) 117.0(4)
Bi(1) C(11) C(12) 116.2(5)
Bi(1) C(11) C(16) 124.1(6)
C(11) C(12) C(17) 117.0(7)
C(13) C(12) C(17) 124.4(7)
O(1) C(17) C(12) 114.1(6)
O(1) C(17) C(18) 107.2(6)
O(1) C(17) C(19) 109.2(6)
C(12) C(17) C(18) 110.1(7)
C(12) C(17) C(19) 107.0(6)
C(18) C(17) C(19) 109.2(7)
Bi(1) O(2) C(27) 118.0(4)
Bi(1) C(21) C(22) 116.3(5)
Bi(1) C(21) C(26) 124.2(6)
C(21) C(22) C(27) 117.4(7)
C(23) C(22) C(27) 123.7(7)
O(2) C(27) C(22) 112.9(6)
O(2) C(27) C(28) 106.7(6)
O(2) C(27) C(29) 108.0(6)
C(22) C(27) C(28) 110.9(6)
C(22) C(27) C(29) 108.9(6)
C(28) C(27) C(29) 109.4(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Bi(1) O(1) 2.306(5)
Bi(1) O(2) 2.273(5)
Bi(1) C(11) 2.237(8)
Bi(1) C(21) 2.249(7)
O(1) C(17) 1.361(9)
C(11) C(12) 1.410(11)
C(12) C(17) 1.555(11)
C(17) C(18) 1.542(13)
C(17) C(19) 1.535(12)
O(2) C(27) 1.367(9)
C(21) C(22) 1.379(11)
C(22) C(27) 1.546(11)
C(27) C(28) 1.550(12)
C(27) C(29) 1.550(12)
