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#$Date: 2022-09-15 14:08:19 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/09/7100940.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_7100940
loop_
_publ_author_name
'Tohru Fukuyama'
'Mui Cheung'
'Fu She Han'
'Hiroyuki Osajima'
'Hidetoshi Tokuyama'
_publ_section_title
;
Facile Synthesis of Chiral Cyclic Oligothiazolines: A
Novel Structural Motif of Macrocyclic Molecule
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b601628f
_journal_year                    2006
_chemical_formula_moiety         'C34 H42 Cl6 N8 S8'
_chemical_formula_sum            'C34 H42 Cl6 N8 S8'
_chemical_formula_weight         1031.99
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                116.294(3)
_cell_angle_beta                 88.966(5)
_cell_angle_gamma                101.443(5)
_cell_formula_units_Z            1
_cell_length_a                   8.8700(4)
_cell_length_b                   12.0090(9)
_cell_length_c                   12.7440(9)
_cell_measurement_temperature    153(2)
_cell_volume                     1189.07(13)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.441
_cod_database_code               7100940
loop_
_symmetry_equiv_pos_as_xyz
'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
N1 N -0.4472(6) 0.4421(4) 1.0974(4) 0.0356(9) Uani 1 1 d . . .
N2 N -0.4816(6) 0.1941(4) 0.9462(4) 0.0357(9) Uani 1 1 d . . .
N3 N -0.0958(5) 0.2266(4) 0.8477(4) 0.0337(8) Uani 1 1 d . . .
N4 N 0.1755(5) 0.2082(4) 0.6474(4) 0.0364(9) Uani 1 1 d . . .
N5 N 0.2166(6) 0.5057(4) 0.6393(4) 0.0377(9) Uani 1 1 d . . .
N6 N 0.1609(5) 0.7416(4) 0.7405(4) 0.0339(8) Uani 1 1 d . . .
N7 N 0.0069(6) 0.7563(4) 1.0099(4) 0.0356(9) Uani 1 1 d . . .
N8 N -0.2668(6) 0.7724(4) 1.2099(4) 0.0379(9) Uani 1 1 d . . .
S1 S -0.57044(18) 0.42351(13) 1.27905(12) 0.0457(3) Uani 1 1 d . . .
S2 S -0.21973(17) 0.21098(13) 1.04957(12) 0.0429(3) Uani 1 1 d . . .
S3 S -0.15014(18) 0.05253(14) 0.62908(11) 0.0472(4) Uani 1 1 d . . .
S4 S 0.24378(17) 0.43533(11) 0.82763(11) 0.0432(3) Uani 1 1 d . . .
S5 S 0.5097(2) 0.55730(14) 0.6108(2) 0.0646(5) Uani 1 1 d . . .
S6 S 0.30661(15) 0.78710(11) 0.93705(10) 0.0383(3) Uani 1 1 d . . .
S7 S -0.2142(2) 0.87711(16) 1.02635(15) 0.0539(4) Uani 1 1 d . . .
S8 S -0.13620(17) 0.57882(13) 1.15885(12) 0.0426(3) Uani 1 1 d . . .
Cl1 Cl -0.1947(2) 0.44461(16) 0.44076(17) 0.0648(5) Uani 1 1 d . . .
Cl2 Cl -0.0949(2) 0.71503(16) 0.51489(14) 0.0581(4) Uani 1 1 d . . .
Cl3 Cl 0.0945(2) 0.53938(18) 0.37288(14) 0.0573(4) Uani 1 1 d . . .
Cl4 Cl -0.5869(4) 0.9383(3) 0.44489(18) 0.0910(8) Uani 1 1 d . . .
Cl5 Cl -0.6011(2) 0.97087(18) 0.23616(15) 0.0637(5) Uani 1 1 d . . .
Cl6 Cl -0.3625(3) 1.13770(16) 0.42003(18) 0.0710(5) Uani 1 1 d . . .
C1 C -0.5043(6) 0.3632(5) 1.1354(4) 0.0345(10) Uani 1 1 d . . .
C2 C -0.4490(6) 0.5747(4) 1.1809(4) 0.0356(10) Uani 1 1 d . . .
C3 C -0.4759(7) 0.5817(5) 1.3043(5) 0.0434(12) Uani 1 1 d . . .
C4 C -0.5792(7) 0.6144(5) 1.1358(5) 0.0446(12) Uani 1 1 d . . .
H4A H -0.6765 0.5615 1.1343 0.067 Uiso 1 1 calc R . .
H4B H -0.5617 0.6048 1.058 0.067 Uiso 1 1 calc R . .
H4C H -0.5805 0.7016 1.187 0.067 Uiso 1 1 calc R . .
C5 C -0.3362(6) 0.2000(4) 0.9343(4) 0.0345(10) Uani 1 1 d . . .
C6 C -0.5175(6) 0.2206(5) 1.0669(4) 0.0361(11) Uani 1 1 d . . .
C7 C -0.3929(7) 0.1807(6) 1.1185(5) 0.0443(12) Uani 1 1 d . . .
C8 C -0.6802(7) 0.1498(5) 1.0682(5) 0.0447(12) Uani 1 1 d . . .
H8A H -0.6868 0.0599 1.0249 0.067 Uiso 1 1 calc R . .
H8B H -0.7532 0.1746 1.0326 0.067 Uiso 1 1 calc R . .
H8C H -0.7029 0.1703 1.1478 0.067 Uiso 1 1 calc R . .
C9 C -0.0308(6) 0.1652(4) 0.7560(4) 0.0335(10) Uani 1 1 d . . .
C10 C -0.2641(6) 0.1978(5) 0.8250(5) 0.0374(10) Uani 1 1 d . . .
C11 C -0.3115(7) 0.0650(5) 0.7193(5) 0.0446(12) Uani 1 1 d . . .
C12 C -0.3048(8) 0.3024(6) 0.8011(6) 0.0488(13) Uani 1 1 d . . .
H12A H -0.2589 0.3008 0.7318 0.073 Uiso 1 1 calc R . .
H12B H -0.2663 0.3835 0.8668 0.073 Uiso 1 1 calc R . .
H12C H -0.4149 0.2887 0.7897 0.073 Uiso 1 1 calc R . .
C13 C 0.2200(6) 0.3272(4) 0.6773(4) 0.0344(10) Uani 1 1 d . . .
C14 C 0.1431(6) 0.1852(4) 0.7519(4) 0.0349(10) Uani 1 1 d . . .
C15 C 0.2246(7) 0.3031(5) 0.8626(5) 0.0397(11) Uani 1 1 d . . .
C16 C 0.1965(7) 0.0658(5) 0.7345(6) 0.0477(13) Uani 1 1 d . . .
H16A H 0.3066 0.0796 0.7319 0.072 Uiso 1 1 calc R . .
H16B H 0.1487 -0.0039 0.662 0.072 Uiso 1 1 calc R . .
H16C H 0.1681 0.0463 0.7985 0.072 Uiso 1 1 calc R . .
C17 C 0.3320(6) 0.5957(4) 0.6564(4) 0.0330(10) Uani 1 1 d . . .
C18 C 0.2570(7) 0.3798(4) 0.5886(4) 0.0374(11) Uani 1 1 d . . .
C19 C 0.4326(9) 0.3937(6) 0.5722(7) 0.0486(14) Uani 1 1 d . . .
C20 C 0.1620(9) 0.2935(6) 0.4733(5) 0.0537(15) Uani 1 1 d . . .
H20A H 0.1865 0.3278 0.4184 0.081 Uiso 1 1 calc R . .
H20B H 0.0543 0.2876 0.486 0.081 Uiso 1 1 calc R . .
H20C H 0.185 0.2105 0.4426 0.081 Uiso 1 1 calc R . .
C21 C 0.1441(6) 0.7584(4) 0.8445(4) 0.0332(10) Uani 1 1 d . . .
C22 C 0.3216(6) 0.7346(4) 0.7105(4) 0.0344(10) Uani 1 1 d . . .
C23 C 0.4247(7) 0.8080(5) 0.8274(5) 0.0397(11) Uani 1 1 d . . .
C24 C 0.3719(7) 0.7903(5) 0.6261(5) 0.0406(11) Uani 1 1 d . . .
H24A H 0.3647 0.878 0.6611 0.061 Uiso 1 1 calc R . .
H24B H 0.3061 0.7441 0.5545 0.061 Uiso 1 1 calc R . .
H24C H 0.4766 0.784 0.6092 0.061 Uiso 1 1 calc R . .
C25 C -0.0883(6) 0.8113(4) 1.0791(4) 0.0354(10) Uani 1 1 d . . .
C26 C -0.0148(6) 0.7486(5) 0.8930(4) 0.0361(10) Uani 1 1 d . . .
C27 C -0.0906(8) 0.8581(6) 0.9061(6) 0.0480(13) Uani 1 1 d . . .
C28 C -0.1150(8) 0.6177(6) 0.8163(5) 0.0535(16) Uani 1 1 d . . .
H28A H -0.2147 0.6111 0.8463 0.08 Uiso 1 1 calc R . .
H28B H -0.0668 0.5532 0.8171 0.08 Uiso 1 1 calc R . .
H28C H -0.1264 0.6065 0.7372 0.08 Uiso 1 1 calc R . .
C29 C -0.2927(6) 0.6547(5) 1.1850(4) 0.0350(10) Uani 1 1 d . . .
C30 C -0.1008(7) 0.8205(5) 1.2017(4) 0.0388(11) Uani 1 1 d . . .
C31 C -0.0077(8) 0.7341(6) 1.2184(5) 0.0436(12) Uani 1 1 d . . .
C32 C -0.0472(8) 0.9581(6) 1.2935(6) 0.0539(16) Uani 1 1 d . . .
H32A H -0.0548 0.963 1.3706 0.081 Uiso 1 1 calc R . .
H32B H -0.111 1.0092 1.2836 0.081 Uiso 1 1 calc R . .
H32C H 0.0581 0.9888 1.284 0.081 Uiso 1 1 calc R . .
C33 C -0.0345(7) 0.5719(6) 0.4834(5) 0.0466(12) Uani 1 1 d . . .
C34 C -0.4784(9) 0.9834(6) 0.3482(5) 0.0502(13) Uani 1 1 d . . .
H3A H -0.375(8) 0.615(6) 1.363(6) 0.036(15) Uiso 1 1 d . . .
H3B H -0.532(6) 0.641(5) 1.350(4) 0.013(10) Uiso 1 1 d . . .
H7A H -0.375(7) 0.219(5) 1.207(5) 0.031(14) Uiso 1 1 d . . .
H7B H -0.427(10) 0.069(7) 1.077(7) 0.06(2) Uiso 1 1 d . . .
H11A H -0.322(10) -0.022(7) 0.739(7) 0.06(2) Uiso 1 1 d . . .
H11B H -0.421(9) 0.054(7) 0.673(6) 0.049(18) Uiso 1 1 d . . .
H15A H 0.329(9) 0.287(6) 0.880(6) 0.039(15) Uiso 1 1 d . . .
H15B H 0.171(6) 0.321(4) 0.938(4) 0.016(10) Uiso 1 1 d . . .
H19A H 0.453(14) 0.371(11) 0.520(11) 0.08(4) Uiso 1 1 d . . .
H19B H 0.487(15) 0.375(11) 0.625(10) 0.09(3) Uiso 1 1 d . . .
H23A H 0.478(8) 0.907(6) 0.850(6) 0.040(16) Uiso 1 1 d . . .
H23B H 0.507(13) 0.781(10) 0.824(9) 0.08(3) Uiso 1 1 d . . .
H27A H -0.014(7) 0.931(5) 0.930(4) 0.018(11) Uiso 1 1 d . . .
H27B H -0.147(11) 0.835(7) 0.838(8) 0.06(2) Uiso 1 1 d . . .
H31A H 0.079(8) 0.741(5) 1.192(5) 0.024(13) Uiso 1 1 d . . .
H31B H 0.022(9) 0.771(7) 1.310(6) 0.049(19) Uiso 1 1 d . . .
H33 H 0.026(8) 0.576(6) 0.557(6) 0.040(16) Uiso 1 1 d . . .
H34 H -0.403(7) 0.924(5) 0.302(5) 0.026(12) Uiso 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
N1 C1 1.264(7) . ?
N1 C2 1.476(6) . ?
N2 C5 1.287(8) . ?
N2 C6 1.469(6) . ?
N3 C9 1.274(7) . ?
N3 C10 1.467(7) . ?
N4 C13 1.282(6) . ?
N4 C14 1.488(6) . ?
N5 C17 1.274(7) . ?
N5 C18 1.474(6) . ?
N6 C21 1.260(7) . ?
N6 C22 1.478(7) . ?
N7 C25 1.267(7) . ?
N7 C26 1.465(6) . ?
N8 C29 1.276(7) . ?
N8 C30 1.491(7) . ?
S1 C1 1.782(5) . ?
S1 C3 1.804(6) . ?
S2 C5 1.753(5) . ?
S2 C7 1.810(6) . ?
S3 C9 1.767(5) . ?
S3 C11 1.807(6) . ?
S4 C13 1.761(5) . ?
S4 C15 1.808(5) . ?
S5 C17 1.747(5) . ?
S5 C19 1.787(6) . ?
S6 C21 1.758(5) . ?
S6 C23 1.808(6) . ?
S7 C25 1.781(5) . ?
S7 C27 1.825(6) . ?
S8 C29 1.756(6) . ?
S8 C31 1.813(6) . ?
Cl1 C33 1.755(7) . ?
Cl2 C33 1.775(7) . ?
Cl3 C33 1.754(6) . ?
Cl4 C34 1.756(7) . ?
Cl5 C34 1.745(7) . ?
Cl6 C34 1.761(7) . ?
C1 C6 1.520(7) . ?
C2 C29 1.509(7) . ?
C2 C4 1.542(8) . ?
C2 C3 1.553(7) . ?
C5 C10 1.513(7) . ?
C6 C8 1.526(8) . ?
C6 C7 1.549(7) . ?
C9 C14 1.516(8) . ?
C10 C12 1.524(7) . ?
C10 C11 1.545(7) . ?
C13 C18 1.524(7) . ?
C14 C16 1.521(7) . ?
C14 C15 1.542(7) . ?
C17 C22 1.518(6) . ?
C18 C20 1.513(8) . ?
C18 C19 1.554(9) . ?
C21 C26 1.533(7) . ?
C22 C24 1.519(7) . ?
C22 C23 1.548(7) . ?
C25 C30 1.520(7) . ?
C26 C28 1.527(7) . ?
C26 C27 1.536(8) . ?
C30 C32 1.524(7) . ?
C30 C31 1.530(8) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652968
