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#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/14/7051444.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_7051444
loop_
_publ_author_name
'Kolehmainen, Erkki'
'Koivisto, Jari'
'Nissinen Maij'
'Laihia, Katri'
'Rissanen, Kari'
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              691
_journal_page_last               693
_journal_paper_doi               10.1039/a902627d
_journal_volume                  23
_journal_year                    1999
_chemical_formula_moiety         'C24 H16 Cl8 O4'
_chemical_formula_sum            'C24 H16 Cl8 O4'
_chemical_formula_weight         651.97
_space_group_IT_number           14
_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                90.00
_cell_angle_beta                 118.89(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.134(1)
_cell_length_b                   13.357(1)
_cell_length_c                   15.331(1)
_cell_measurement_temperature    173.0(1)
_cell_volume                     2713.4(3)
_diffrn_ambient_temperature      173.0(1)
_exptl_crystal_density_diffrn    1.596
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7051444
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C1 C 0.8816(3) -0.3371(3) 0.2591(3) 0.0302(10) Uani 1 1 d . . .
H1 H 0.8535 -0.3935 0.2746 0.036 Uiso 1 1 calc R . .
C1B C 1.0117(3) -0.5210(3) 0.2598(3) 0.0272(9) Uani 1 1 d . . .
H1B H 0.9585 -0.5483 0.2685 0.033 Uiso 1 1 calc R . .
C2 C 0.9737(3) -0.3348(3) 0.2488(3) 0.0283(9) Uani 1 1 d . . .
C2B C 1.0324(3) -0.4139(3) 0.2539(3) 0.0270(9) Uani 1 1 d . . .
C3 C 0.9878(3) -0.2312(3) 0.2242(3) 0.0278(9) Uani 1 1 d . . .
H3 H 1.0417 -0.2068 0.2152 0.033 Uiso 1 1 calc R . .
C3B C 1.1245(3) -0.4069(3) 0.2435(3) 0.0289(9) Uani 1 1 d . . .
H3B H 1.1565 -0.3476 0.2384 0.035 Uiso 1 1 calc R . .
C3A C 0.9098(3) -0.1787(3) 0.2173(3) 0.0277(9) Uani 1 1 d . . .
C3AB C 1.1535(3) -0.5022(3) 0.2426(3) 0.0265(9) Uani 1 1 d . . .
C4 C 0.8608(3) -0.0778(3) 0.1931(3) 0.0279(9) Uani 1 1 d . . .
C4B C 1.2299(3) -0.5671(3) 0.2325(3) 0.0273(9) Uani 1 1 d . . .
Cl4B Cl 1.31103(9) -0.50986(9) 0.19558(10) 0.0421(3) Uani 1 1 d . . .
Cl7B Cl 1.03160(10) -0.77335(9) 0.21350(12) 0.0517(4) Uani 1 1 d . . .
C5 C 0.8720(3) -0.0392(3) 0.2906(3) 0.0324(10) Uani 1 1 d . . .
C5B C 1.2843(3) -0.6250(3) 0.3308(3) 0.0298(9) Uani 1 1 d . . .
Cl5 Cl 0.96121(11) 0.04511(10) 0.36326(10) 0.0505(3) Uani 1 1 d . . .
Cl5B Cl 1.40367(9) -0.59766(10) 0.42111(9) 0.0470(3) Uani 1 1 d . . .
C6 C 0.8143(3) -0.0953(3) 0.3140(3) 0.0339(10) Uani 1 1 d . . .
C6B C 1.2197(3) -0.6874(3) 0.3360(3) 0.0318(10) Uani 1 1 d . . .
Cl6 Cl 0.80684(13) -0.09004(12) 0.42136(11) 0.0627(4) Uani 1 1 d . . .
C7 C 0.7626(3) -0.1754(3) 0.2348(3) 0.0313(10) Uani 1 1 d . . .
C7AB C 1.0829(3) -0.5719(3) 0.2505(3) 0.0272(9) Uani 1 1 d . . .
C7A C 0.8457(3) -0.2428(3) 0.2420(3) 0.0291(9) Uani 1 1 d . . .
C7B C 1.1181(3) -0.6751(3) 0.2425(3) 0.0302(10) Uani 1 1 d . . .
Cl7 Cl 0.65744(10) -0.23057(9) 0.23392(11) 0.0491(3) Uani 1 1 d . . .
Cl4 Cl 0.89602(9) 0.00463(8) 0.12597(9) 0.0386(3) Uani 1 1 d . . .
Cl6B Cl 1.23747(13) -0.75716(10) 0.43583(11) 0.0601(4) Uani 1 1 d . . .
C8 C 0.7454(3) -0.1110(3) 0.1399(3) 0.0287(9) Uani 1 1 d . . .
C8B C 1.1564(3) -0.6511(3) 0.1641(3) 0.0281(9) Uani 1 1 d . . .
C9 C 0.6390(4) -0.2265(4) 0.0090(5) 0.0609(16) Uani 1 1 d . . .
H9A H 0.6456 -0.2836 0.0519 0.091 Uiso 1 1 calc R . .
H9B H 0.6300 -0.2510 -0.0550 0.091 Uiso 1 1 calc R . .
H9C H 0.5803 -0.1863 -0.0021 0.091 Uiso 1 1 calc R . .
C9B C 1.1559(4) -0.8064(4) 0.0843(4) 0.0468(13) Uani 1 1 d . . .
H9B1 H 1.1360 -0.8535 0.1207 0.070 Uiso 1 1 calc R . .
H9B2 H 1.1978 -0.8411 0.0611 0.070 Uiso 1 1 calc R . .
H9B3 H 1.0954 -0.7797 0.0269 0.070 Uiso 1 1 calc R . .
C10 C 0.6487(4) 0.0275(5) 0.0404(4) 0.0585(16) Uani 1 1 d . . .
H10A H 0.6958 0.0840 0.0636 0.088 Uiso 1 1 calc R . .
H10B H 0.5795 0.0522 0.0146 0.088 Uiso 1 1 calc R . .
H10C H 0.6544 -0.0080 -0.0126 0.088 Uiso 1 1 calc R . .
C10B C 1.0961(4) -0.5755(5) 0.0039(4) 0.0591(16) Uani 1 1 d . . .
H10D H 1.1242 -0.5082 0.0251 0.089 Uiso 1 1 calc R . .
H10E H 1.0338 -0.5713 -0.0601 0.089 Uiso 1 1 calc R . .
H10F H 1.1452 -0.6176 -0.0034 0.089 Uiso 1 1 calc R . .
O1 O 0.7294(2) -0.1655(2) 0.0567(2) 0.0386(8) Uani 1 1 d . . .
O1B O 1.2128(2) -0.7250(2) 0.1495(2) 0.0311(7) Uani 1 1 d . . .
O2 O 0.6726(2) -0.0400(2) 0.1220(2) 0.0371(7) Uani 1 1 d . . .
O2B O 1.0741(2) -0.6189(2) 0.0780(2) 0.0376(8) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C7A 1.347(6) . ?
C1 C2 1.479(6) . ?
C1B C7AB 1.339(6) . ?
C1B C2B 1.477(5) . ?
C2 C2B 1.357(6) . ?
C2 C3 1.475(6) . ?
C2B C3B 1.481(6) . ?
C3 C3A 1.332(6) . ?
C3B C3AB 1.349(6) . ?
C3A C7A 1.473(6) . ?
C3A C4 1.496(6) . ?
C3AB C7AB 1.465(6) . ?
C3AB C4B 1.511(6) . ?
C4 C5 1.512(6) . ?
C4 C8 1.593(6) . ?
C4 Cl4 1.756(4) . ?
C4B C5B 1.533(6) . ?
C4B C8B 1.571(6) . ?
C4B Cl4B 1.756(4) . ?
Cl7B C7B 1.752(4) . ?
C5 C6 1.325(6) . ?
C5 Cl5 1.697(5) . ?
C5B C6B 1.316(6) . ?
C5B Cl5B 1.702(4) . ?
C6 C7 1.522(6) . ?
C6 Cl6 1.704(4) . ?
C6B C7B 1.523(6) . ?
C6B Cl6B 1.698(4) . ?
C7 C7A 1.507(6) . ?
C7 C8 1.600(6) . ?
C7 Cl7 1.748(4) . ?
C7AB C7B 1.505(6) . ?
C7B C8B 1.599(6) . ?
C8 O2 1.377(5) . ?
C8 O1 1.384(5) . ?
C8B O2B 1.374(5) . ?
C8B O1B 1.393(5) . ?
C9 O1 1.450(6) . ?
C9B O1B 1.446(5) . ?
C10 O2 1.440(6) . ?
C10B O2B 1.450(6) . ?
