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#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/10/4061029.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4061029
loop_
_publ_author_name
'Matano, Yoshihiro'
'Nomura, Hazumi'
'Hisanaga, Teppei'
'Nakano, Haruyuki'
'Shiro, Motoo'
'Imahori, Hiroshi'
_publ_section_title
;
 Diverse Structures and Remarkable Oxidizing Ability of Triarylbismuthane
 Oxides. Comparative Study on the Structure and Reactivity of a Series of
 Triarylpnictogen Oxides
;
_journal_coden_ASTM              ORGND7
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5471
_journal_page_last               5480
_journal_paper_doi               10.1021/om0494115
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C56 H56 Bi4 O6 '
_chemical_formula_sum            'C56 H56 Bi4 O6'
_chemical_formula_weight         1660.98
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                112.74(1)
_cell_angle_beta                 91.34(1)
_cell_angle_gamma                113.96(1)
_cell_formula_units_Z            1
_cell_length_a                   11.270(2)
_cell_length_b                   11.367(2)
_cell_length_c                   12.355(2)
_cell_measurement_temperature    223.1
_cell_volume                     1303.0(4)
_exptl_crystal_density_diffrn    2.117
_cod_original_formula_sum        'C56 H56 Bi4 O6 '
_cod_database_code               4061029
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
BI1 Bi 0.38357(4) 0.54353(4) 0.57345(3) 0.0374(1) Uani 1.00 1 d . . .
BI2 Bi 0.67212(4) 0.60593(4) 0.73252(3) 0.0359(1) Uani 1.00 1 d . . .
O1 O 0.4782(7) 0.5479(9) 0.7329(6) 0.040(2) Uani 1.00 1 d . . .
O2 O 0.5937(7) 0.6321(8) 0.5668(7) 0.041(2) Uani 1.00 1 d . . .
O3 O 0.3003(8) 0.5392(9) 0.4109(6) 0.045(2) Uani 1.00 1 d . . .
C1 C 0.185(1) 0.397(1) 0.586(1) 0.047(3) Uani 1.00 1 d . . .
C2 C 0.155(1) 0.268(1) 0.593(1) 0.047(3) Uani 1.00 1 d . . .
C3 C 0.023(1) 0.191(2) 0.600(1) 0.068(5) Uani 1.00 1 d . . .
C4 C -0.073(1) 0.232(2) 0.593(1) 0.077(5) Uani 1.00 1 d . . .
C5 C -0.043(1) 0.363(2) 0.585(1) 0.066(5) Uani 1.00 1 d . . .
C6 C 0.086(1) 0.441(2) 0.586(1) 0.055(4) Uani 1.00 1 d . . .
C7 C 0.252(1) 0.208(2) 0.594(1) 0.068(5) Uani 1.00 1 d . . .
C8 C 0.415(1) 0.776(1) 0.667(1) 0.061(4) Uani 1.00 1 d . . .
C9 C 0.388(1) 0.833(2) 0.777(1) 0.070(5) Uani 1.00 1 d . . .
C10 C 0.425(2) 0.985(2) 0.825(1) 0.070(5) Uani 1.00 1 d . . .
C11 C 0.483(2) 1.063(2) 0.763(2) 0.108(9) Uani 1.00 1 d . . .
C12 C 0.512(2) 1.006(2) 0.651(2) 0.092(7) Uani 1.00 1 d . . .
C13 C 0.473(1) 0.856(2) 0.596(1) 0.065(5) Uani 1.00 1 d . . .
C14 C 0.332(2) 0.757(2) 0.845(2) 0.077(6) Uani 1.00 1 d . . .
C15 C 0.721(1) 0.539(1) 0.8672(9) 0.037(3) Uani 1.00 1 d . . .
C16 C 0.699(1) 0.590(1) 0.985(1) 0.044(3) Uani 1.00 1 d . . .
C17 C 0.745(1) 0.550(2) 1.064(1) 0.070(5) Uani 1.00 1 d . . .
C18 C 0.816(2) 0.468(2) 1.030(2) 0.074(5) Uani 1.00 1 d . . .
C19 C 0.837(1) 0.424(2) 0.916(2) 0.074(6) Uani 1.00 1 d . . .
C20 C 0.789(1) 0.458(1) 0.835(1) 0.057(4) Uani 1.00 1 d . . .
C21 C 0.626(1) 0.679(2) 1.022(1) 0.069(5) Uani 1.00 1 d . . .
C22 C 0.804(1) 0.835(1) 0.801(1) 0.048(3) Uani 1.00 1 d . . .
C23 C 0.940(1) 0.888(2) 0.807(1) 0.059(4) Uani 1.00 1 d . . .
C24 C 1.014(2) 1.033(2) 0.853(2) 0.098(7) Uani 1.00 1 d . . .
C25 C 0.956(2) 1.123(2) 0.887(2) 0.100(7) Uani 1.00 1 d . . .
C26 C 0.824(2) 1.072(2) 0.882(2) 0.091(6) Uani 1.00 1 d . . .
C27 C 0.745(1) 0.926(1) 0.836(1) 0.060(4) Uani 1.00 1 d . . .
C28 C 1.003(1) 0.786(2) 0.766(2) 0.094(6) Uani 1.00 1 d . . .
H3 H 0.0006 0.1057 0.6096 0.086 Uiso 1.00 1 c R . .
H4 H -0.1616 0.1736 0.5943 0.096 Uiso 1.00 1 c R . .
H5 H -0.1087 0.3931 0.5790 0.084 Uiso 1.00 1 c R . .
H6 H 0.1109 0.5310 0.5853 0.064 Uiso 1.00 1 c R . .
H7a H 0.3405 0.2827 0.6186 0.086 Uiso 1.00 1 c R . .
H7b H 0.2364 0.1648 0.6473 0.086 Uiso 1.00 1 c R . .
H7c H 0.2402 0.1387 0.5148 0.086 Uiso 1.00 1 c R . .
H10 H 0.4091 1.0312 0.9016 0.081 Uiso 1.00 1 c R . .
H11 H 0.5047 1.1616 0.7972 0.146 Uiso 1.00 1 c R . .
H12 H 0.5578 1.0643 0.6127 0.124 Uiso 1.00 1 c R . .
H13 H 0.4840 0.8103 0.5176 0.084 Uiso 1.00 1 c R . .
H14a H 0.3248 0.8196 0.9195 0.104 Uiso 1.00 1 c R . .
H14b H 0.2466 0.6824 0.8012 0.104 Uiso 1.00 1 c R . .
H14c H 0.3873 0.7177 0.8600 0.104 Uiso 1.00 1 c R . .
H17 H 0.7276 0.5775 1.1430 0.086 Uiso 1.00 1 c R . .
H18 H 0.8482 0.4443 1.0863 0.092 Uiso 1.00 1 c R . .
H19 H 0.8854 0.3699 0.8932 0.107 Uiso 1.00 1 c R . .
H20 H 0.8035 0.4248 0.7558 0.077 Uiso 1.00 1 c R . .
H21a H 0.6717 0.7647 1.0129 0.090 Uiso 1.00 1 c R . .
H21b H 0.5389 0.6267 0.9741 0.090 Uiso 1.00 1 c R . .
H21c H 0.6220 0.7026 1.1042 0.090 Uiso 1.00 1 c R . .
H24 H 1.1075 1.0719 0.8606 0.106 Uiso 1.00 1 c R . .
H25 H 1.0087 1.2232 0.9154 0.123 Uiso 1.00 1 c R . .
H26 H 0.7855 1.1354 0.9099 0.102 Uiso 1.00 1 c R . .
H27 H 0.6517 0.8882 0.8280 0.068 Uiso 1.00 1 c R . .
H28a H 1.0026 0.7470 0.8215 0.108 Uiso 1.00 1 c R . .
H28b H 0.9533 0.7107 0.6890 0.108 Uiso 1.00 1 c R . .
H28c H 1.0917 0.8366 0.7607 0.108 Uiso 1.00 1 c R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
BI1 O1 2.192(9) ? . .
BI1 O2 2.183(8) ? . .
BI1 O2 2.195(8) ? . 66602
BI1 O3 2.17(1) ? . .
BI1 C1 2.24(1) ? . .
BI1 C8 2.30(2) ? . .
BI2 O1 2.011(8) ? . .
BI2 O2 2.38(1) ? . .
BI2 O3 2.034(8) ? . 66602
BI2 C15 2.22(1) ? . .
BI2 C22 2.19(1) ? . .
O2 BI1 2.195(8) ? . 66602
O3 BI2 2.034(8) ? . 66602
C1 C2 1.39(2) ? . .
C1 C6 1.39(2) ? . .
C2 C1 1.39(2) ? . .
C2 C3 1.41(2) ? . .
C2 C7 1.51(3) ? . .
C3 C2 1.41(2) ? . .
C3 C4 1.36(3) ? . .
C3 H3 0.9501 ? . .
C4 C5 1.43(3) ? . .
C4 H4 0.9500 ? . .
C5 C6 1.36(2) ? . .
C5 H5 0.9500 ? . .
C6 H6 0.9501 ? . .
C7 C2 1.51(3) ? . .
C7 H7a 0.9500 ? . .
C7 H7b 0.9501 ? . .
C7 H7c 0.9500 ? . .
C8 C9 1.37(2) ? . .
C8 C13 1.47(3) ? . .
C9 C10 1.46(3) ? . .
C9 C14 1.41(3) ? . .
C10 C11 1.38(3) ? . .
C10 H10 0.9500 ? . .
C11 C12 1.39(3) ? . .
C11 H11 0.9500 ? . .
C12 C13 1.43(3) ? . .
C12 H12 0.9500 ? . .
C13 H13 0.9500 ? . .
C14 H14a 0.9500 ? . .
C14 H14b 0.9500 ? . .
C14 H14c 0.9501 ? . .
C15 C16 1.41(2) ? . .
C15 C20 1.38(2) ? . .
C16 C17 1.40(3) ? . .
C16 C21 1.50(3) ? . .
C17 C18 1.41(3) ? . .
C17 H17 0.9499 ? . .
C18 C19 1.36(3) ? . .
C18 H18 0.9500 ? . .
C19 C20 1.37(3) ? . .
C19 H19 0.9500 ? . .
C20 H20 0.9500 ? . .
C21 H21a 0.9500 ? . .
C21 H21b 0.9499 ? . .
C21 H21c 0.9500 ? . .
C22 C23 1.39(2) ? . .
C22 C27 1.38(2) ? . .
C23 C24 1.36(2) ? . .
C23 C28 1.53(3) ? . .
C24 C25 1.37(4) ? . .
C24 H24 0.9500 ? . .
C25 C26 1.34(3) ? . .
C25 H25 0.9500 ? . .
C26 C27 1.38(2) ? . .
C26 H26 0.9499 ? . .
C27 H27 0.9500 ? . .
C28 H28a 0.9500 ? . .
C28 H28b 0.9500 ? . .
C28 H28c 0.9500 ? . .
H3 C3 0.9501 ? . .
