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#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/14/7051443.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_7051443
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, C H Cl3'
_chemical_formula_sum            'C25 H17 Cl11 O4'
_chemical_formula_weight         771.34
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.40(1)
_cell_angle_beta                 92.78(1)
_cell_angle_gamma                113.24(1)
_cell_formula_units_Z            4
_cell_length_a                   13.281(1)
_cell_length_b                   13.328(1)
_cell_length_c                   19.818(1)
_cell_measurement_temperature    173.0(1)
_cell_volume                     3060.7(4)
_diffrn_ambient_temperature      173.0(1)
_exptl_crystal_density_diffrn    1.674
_cod_database_code               7051443
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C5 C 0.2176(6) 0.9322(5) 0.1361(4) 0.0289(15) Uani 1 d . . .
C5B C -0.3472(6) 0.2519(6) 0.2515(4) 0.0343(16) Uani 1 d . . .
C5C C -0.3492(6) 0.8565(6) 0.3242(4) 0.0330(16) Uani 1 d . . .
C5D C -0.6958(5) 0.5742(6) 0.1912(4) 0.0283(15) Uani 1 d . . .
C4 C 0.1025(6) 0.9240(6) 0.1532(4) 0.0299(15) Uani 1 d . . .
C4B C -0.2337(5) 0.2607(6) 0.2327(4) 0.0294(15) Uani 1 d . . .
C4C C -0.2757(5) 0.7920(5) 0.3187(3) 0.0260(14) Uani 1 d . . .
C4D C -0.6764(5) 0.5681(5) 0.1150(4) 0.0291(15) Uani 1 d . . .
C3A C 0.0463(6) 0.8095(6) 0.1653(4) 0.0284(15) Uani 1 d . . .
C3AB C -0.1780(6) 0.3726(6) 0.2176(4) 0.0309(16) Uani 1 d . . .
C3AC C -0.1826(5) 0.8618(6) 0.3809(3) 0.0283(15) Uani 1 d . . .
C3AD C -0.7868(5) 0.5418(5) 0.0753(4) 0.0280(15) Uani 1 d . . .
C3 C -0.0387(6) 0.7042(6) 0.1400(4) 0.0301(16) Uani 1 d . . .
H3 H -0.0944 0.6762 0.0992 0.036 Uiso 1 calc R . .
C3B C -0.0884(6) 0.4739(5) 0.2384(3) 0.0272(15) Uani 1 d . . .
H3B H -0.0305 0.5012 0.2777 0.033 Uiso 1 calc R . .
C3C C -0.0725(6) 0.9256(6) 0.4010(4) 0.0310(16) Uani 1 d . . .
H3C H -0.0190 0.9420 0.3707 0.037 Uiso 1 calc R . .
C3D C -0.8434(5) 0.5861(5) 0.0427(3) 0.0279(15) Uani 1 d . . .
H3D H -0.8147 0.6600 0.0364 0.033 Uiso 1 calc R . .
C2 C -0.0272(5) 0.6410(5) 0.1894(3) 0.0257(14) Uani 1 d . . .
C2B C -0.0983(5) 0.5357(5) 0.1867(4) 0.0281(15) Uani 1 d . . .
C2C C -0.0508(5) 0.9654(6) 0.4795(4) 0.0296(15) Uani 1 d . . .
C2D C -0.9574(5) 0.4975(5) 0.0192(4) 0.0272(15) Uani 1 d . . .
C1 C 0.0739(5) 0.7192(5) 0.2439(4) 0.0304(16) Uani 1 d . . .
H1 H 0.1030 0.7020 0.2819 0.036 Uiso 1 calc R . .
C1B C -0.2020(5) 0.4593(5) 0.1354(4) 0.0261(15) Uani 1 d . . .
H1B H -0.2308 0.4746 0.0963 0.031 Uiso 1 calc R . .
C1C C -0.1572(5) 0.9164(6) 0.5028(4) 0.0307(15) Uani 1 d . . .
H1C H -0.1688 0.9265 0.5506 0.037 Uiso 1 calc R . .
C1D C -0.9657(6) 0.3969(6) 0.0419(4) 0.0304(16) Uani 1 d . . .
H1D H -1.0302 0.3275 0.0349 0.036 Uiso 1 calc R . .
C7A C 0.1158(5) 0.8185(5) 0.2291(3) 0.0260(14) Uani 1 d . . .
C7AB C -0.2479(5) 0.3634(5) 0.1546(3) 0.0252(14) Uani 1 d . . .
C7AC C -0.2344(5) 0.8554(5) 0.4454(4) 0.0281(15) Uani 1 d . . .
C7AD C -0.8635(5) 0.4247(5) 0.0743(3) 0.0253(14) Uani 1 d . . .
C7 C 0.2077(5) 0.9385(5) 0.2529(4) 0.0277(15) Uani 1 d . . .
C7B C -0.3429(5) 0.2456(5) 0.1343(3) 0.0258(14) Uani 1 d . . .
C7C C -0.3570(6) 0.7830(6) 0.4174(4) 0.0320(16) Uani 1 d . . .
C7D C -0.7920(5) 0.3882(5) 0.1148(4) 0.0287(15) Uani 1 d . . .
C6 C 0.2787(6) 0.9432(5) 0.1953(4) 0.0302(16) Uani 1 d . . .
C6B C -0.4097(5) 0.2436(5) 0.1947(4) 0.0299(15) Uani 1 d . . .
C6C C -0.3966(6) 0.8512(6) 0.3806(4) 0.0336(16) Uani 1 d . . .
C6D C -0.7633(5) 0.4701(6) 0.1907(4) 0.0295(15) Uani 1 d . . .
C8 C 0.1422(6) 1.0067(5) 0.2324(4) 0.0296(15) Uani 1 d . . .
C8B C -0.2765(5) 0.1759(5) 0.1534(3) 0.0241(14) Uani 1 d . . .
C8C C -0.3496(6) 0.6929(6) 0.3496(4) 0.0319(16) Uani 1 d . . .
C8D C -0.6777(5) 0.4445(6) 0.0888(4) 0.0305(16) Uani 1 d . . .
C10 C 0.2606(6) 1.2026(6) 0.2986(4) 0.0427(19) Uani 1 d . . .
H10A H 0.2155 1.1867 0.3354 0.064 Uiso 1 calc R . .
H10B H 0.2729 1.2783 0.2950 0.064 Uiso 1 calc R . .
H10C H 0.3324 1.2015 0.3111 0.064 Uiso 1 calc R . .
C10B C -0.1186(6) 0.1392(7) 0.1216(4) 0.045(2) Uani 1 d . . .
H10D H -0.0574 0.1979 0.1594 0.067 Uiso 1 calc R . .
H10E H -0.0893 0.1198 0.0779 0.067 Uiso 1 calc R . .
H10F H -0.1544 0.0703 0.1361 0.067 Uiso 1 calc R . .
C9C C -0.5266(7) 0.5286(7) 0.3190(5) 0.048(2) Uani 1 d . . .
H9C1 H -0.4894 0.5039 0.3509 0.073 Uiso 1 calc R . .
H9C2 H -0.5682 0.4637 0.2762 0.073 Uiso 1 calc R . .
H9C3 H -0.5779 0.5557 0.3432 0.073 Uiso 1 calc R . .
C10D C -0.4862(6) 0.4766(6) 0.1134(5) 0.0418(19) Uani 1 d . . .
H10G H -0.4858 0.4866 0.0661 0.063 Uiso 1 calc R . .
H10H H -0.4487 0.4276 0.1171 0.063 Uiso 1 calc R . .
H10I H -0.4472 0.5518 0.1497 0.063 Uiso 1 calc R . .
C9 C -0.0149(6) 1.0466(7) 0.2597(4) 0.0434(19) Uani 1 d . . .
H9A H 0.0246 1.1136 0.2442 0.065 Uiso 1 calc R . .
H9B H -0.0439 1.0700 0.3028 0.065 Uiso 1 calc R . .
H9C H -0.0767 0.9888 0.2221 0.065 Uiso 1 calc R . .
C9B C -0.3914(7) -0.0222(6) 0.0926(4) 0.046(2) Uani 1 d . . .
H9B1 H -0.4598 -0.0182 0.0756 0.069 Uiso 1 calc R . .
H9B2 H -0.4098 -0.0967 0.1002 0.069 Uiso 1 calc R . .
H9B3 H -0.3423 -0.0133 0.0572 0.069 Uiso 1 calc R . .
C10C C -0.2642(7) 0.5626(6) 0.3204(4) 0.046(2) Uani 1 d . . .
H10J H -0.3233 0.5222 0.2785 0.068 Uiso 1 calc R . .
H10K H -0.2522 0.5064 0.3392 0.068 Uiso 1 calc R . .
H10L H -0.1953 0.6095 0.3069 0.068 Uiso 1 calc R . .
C9D C -0.6949(7) 0.3027(6) -0.0209(4) 0.045(2) Uani 1 d . . .
H9D1 H -0.6552 0.2776 0.0092 0.068 Uiso 1 calc R . .
H9D2 H -0.6648 0.3022 -0.0651 0.068 Uiso 1 calc R . .
H9D3 H -0.7742 0.2504 -0.0320 0.068 Uiso 1 calc R . .
C100 C 0.1372(11) 0.7330(12) 0.4706(6) 0.098(4) Uani 1 d . . .
H100 H 0.0970 0.6641 0.4861 0.117 Uiso 1 calc R . .
C101 C -0.1866(8) 0.5890(8) 0.5092(5) 0.063(3) Uani 1 d . . .
H101 H -0.1901 0.6398 0.4809 0.076 Uiso 1 calc R . .
Cl5 Cl 0.24872(17) 0.91548(16) 0.05318(10) 0.0442(5) Uani 1 d . . .
Cl5B Cl -0.38105(18) 0.25706(17) 0.33389(10) 0.0486(5) Uani 1 d . . .
Cl5C Cl -0.34857(16) 0.93718(16) 0.26995(11) 0.0461(5) Uani 1 d . . .
Cl5D Cl -0.65230(15) 0.69846(15) 0.25913(10) 0.0397(4) Uani 1 d . . .
Cl4 Cl 0.02733(15) 0.95521(15) 0.09210(10) 0.0391(4) Uani 1 d . . .
Cl4B Cl -0.15492(15) 0.23082(15) 0.29180(10) 0.0386(4) Uani 1 d . . .
Cl4C Cl -0.23897(15) 0.75145(15) 0.23505(9) 0.0380(4) Uani 1 d . . .
Cl7 Cl 0.27929(15) 0.98607(15) 0.34028(9) 0.0366(4) Uani 1 d . . .
Cl4D Cl -0.56128(15) 0.68386(15) 0.10447(10) 0.0386(4) Uani 1 d . . .
Cl7B Cl -0.41864(15) 0.19554(15) 0.04830(10) 0.0386(4) Uani 1 d . . .
Cl7C Cl -0.43651(16) 0.72839(17) 0.47868(11) 0.0469(5) Uani 1 d . . .
Cl7D Cl -0.83834(15) 0.24184(14) 0.10769(10) 0.0383(4) Uani 1 d . . .
Cl6 Cl 0.40869(15) 0.94946(16) 0.20478(11) 0.0418(5) Uani 1 d . . .
Cl6B Cl -0.54072(15) 0.23735(16) 0.18641(11) 0.0427(5) Uani 1 d . . .
Cl6C Cl -0.47647(17) 0.91830(18) 0.41451(13) 0.0552(6) Uani 1 d . . .
Cl6D Cl -0.82681(16) 0.42988(17) 0.25792(10) 0.0434(5) Uani 1 d . . .
Cl50 Cl 0.0365(3) 0.7517(3) 0.42684(14) 0.0805(8) Uani 1 d . . .
Cl51 Cl 0.2047(4) 0.8439(3) 0.5478(2) 0.1449(18) Uani 1 d . . .
Cl52 Cl 0.2206(4) 0.6963(5) 0.4157(2) 0.174(2) Uani 1 d . . .
Cl53 Cl -0.1424(3) 0.4877(2) 0.45828(15) 0.0861(9) Uani 1 d . . .
Cl54 Cl -0.3165(2) 0.5222(3) 0.5288(2) 0.1101(12) Uani 1 d . . .
Cl55 Cl -0.0888(2) 0.6739(3) 0.58694(15) 0.1019(11) Uani 1 d . . .
O2 O 0.2027(4) 1.1155(4) 0.2309(3) 0.0339(11) Uani 1 d . . .
O2B O -0.1991(4) 0.1829(4) 0.1090(2) 0.0305(11) Uani 1 d . . .
O1C O -0.4447(4) 0.6202(4) 0.2993(2) 0.0336(11) Uani 1 d . . .
O2D O -0.5991(4) 0.4238(4) 0.1239(2) 0.0315(11) Uani 1 d . . .
O1 O 0.0613(4) 0.9983(4) 0.2747(3) 0.0326(11) Uani 1 d . . .
O1B O -0.3366(4) 0.0672(3) 0.1576(2) 0.0298(11) Uani 1 d . . .
O2C O -0.2961(4) 0.6351(4) 0.3738(2) 0.0337(11) Uani 1 d . . .
O1D O -0.6811(4) 0.4172(4) 0.0160(3) 0.0350(11) Uani 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
C5 C6 1.333(9) . ?
C5 C4 1.549(9) . ?
C5 Cl5 1.693(7) . ?
C5B C6B 1.319(9) . ?
C5B C4B 1.537(10) . ?
C5B Cl5B 1.705(7) . ?
C5C C6C 1.314(10) . ?
C5C C4C 1.526(9) . ?
C5C Cl5C 1.709(7) . ?
C5D C6D 1.319(9) . ?
C5D C4D 1.530(10) . ?
C5D Cl5D 1.696(7) . ?
C4 C3A 1.503(9) . ?
C4 C8 1.581(9) . ?
C4 Cl4 1.765(6) . ?
C4B C3AB 1.500(9) . ?
C4B C8B 1.592(9) . ?
C4B Cl4B 1.755(6) . ?
C4C C3AC 1.499(9) . ?
C4C C8C 1.597(9) . ?
C4C Cl4C 1.757(7) . ?
C4D C3AD 1.493(9) . ?
C4D C8D 1.583(9) . ?
C4D Cl4D 1.761(7) . ?
C3A C3 1.348(9) . ?
C3A C7A 1.477(9) . ?
C3AB C3B 1.341(9) . ?
C3AB C7AB 1.466(9) . ?
C3AC C3C 1.343(9) . ?
C3AC C7AC 1.488(9) . ?
C3AD C3D 1.356(8) . ?
C3AD C7AD 1.484(9) . ?
C3 C2 1.489(9) . ?
C3B C2B 1.504(9) . ?
C3C C2C 1.478(9) . ?
C3D C2D 1.461(9) . ?
C2 C2B 1.332(9) . ?
C2 C1 1.487(9) . ?
C2B C1B 1.476(9) . ?
C2C C2C 1.358(13) 2_576 ?
C2C C1C 1.460(9) . ?
C2D C2D 1.365(12) 2_365 ?
C2D C1D 1.491(8) . ?
C1 C7A 1.337(8) . ?
C1B C7AB 1.348(8) . ?
C1C C7AC 1.320(9) . ?
C1D C7AD 1.336(9) . ?
C7A C7 1.508(9) . ?
C7AB C7B 1.507(9) . ?
C7AC C7C 1.509(9) . ?
C7AD C7D 1.510(8) . ?
C7 C6 1.514(9) . ?
C7 C8 1.592(8) . ?
C7 Cl7 1.756(7) . ?
C7B C6B 1.525(9) . ?
C7B C8B 1.608(8) . ?
C7B Cl7B 1.749(7) . ?
C7C C6C 1.524(9) . ?
C7C C8C 1.583(10) . ?
C7C Cl7C 1.763(7) . ?
C7D C6D 1.531(10) . ?
C7D C8D 1.586(9) . ?
C7D Cl7D 1.761(6) . ?
C6 Cl6 1.694(7) . ?
C6B Cl6B 1.706(7) . ?
C6C Cl6C 1.696(7) . ?
C6D Cl6D 1.704(7) . ?
C8 O2 1.362(8) . ?
C8 O1 1.382(8) . ?
C8B O2B 1.377(8) . ?
C8B O1B 1.379(7) . ?
C8C O2C 1.386(7) . ?
C8C O1C 1.387(8) . ?
C8D O2D 1.382(7) . ?
C8D O1D 1.385(8) . ?
C10 O2 1.452(9) . ?
C10B O2B 1.446(7) . ?
C9C O1C 1.439(8) . ?
C10D O2D 1.436(8) . ?
C9 O1 1.454(8) . ?
C9B O1B 1.421(8) . ?
C10C O2C 1.434(8) . ?
C9D O1D 1.439(8) . ?
C100 Cl50 1.694(11) . ?
C100 Cl52 1.706(13) . ?
C100 Cl51 1.718(12) . ?
C101 Cl54 1.719(10) . ?
C101 Cl55 1.750(9) . ?
C101 Cl53 1.774(10) . ?
