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#$Date: 2022-09-15 03:04:42 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/07/4300737.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_4300737
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic052032z
_journal_year                    2006
_chemical_formula_moiety         'C19 H24 B1 Cu1 N6 O1 S3'
_chemical_formula_sum            'C19 H24 B Cu N6 O S3'
_chemical_formula_weight         522.97
_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                61.706(2)
_cell_angle_beta                 79.537(2)
_cell_angle_gamma                85.277(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1299(3)
_cell_length_b                   11.2001(5)
_cell_length_c                   11.4848(5)
_cell_measurement_temperature    123(2)
_cell_volume                     1128.26(8)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.539
_cod_original_formula_sum        'C19 H24 B1 Cu1 N6 O1 S3'
_cod_database_code               4300737
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1S O 0.2010(4) 0.7105(3) 0.9655(3) 0.0748(11) Uani 1 1 d . . .
C1S C 0.2992(5) 0.6098(6) 1.0199(5) 0.0685(14) Uani 1 1 d . . .
H1S1 H 0.3806 0.6294 0.9528 0.103 Uiso 1 1 calc R . .
H1S2 H 0.264 0.5205 1.0448 0.103 Uiso 1 1 calc R . .
H1S3 H 0.3208 0.6103 1.0995 0.103 Uiso 1 1 calc R . .
H1S H 0.217 0.7295 0.8707 0.19(4) Uiso 1 1 d . . .
Cu1 Cu 0.03857(4) 0.91984(4) 0.61347(4) 0.02485(12) Uani 1 1 d . . .
S1 S 0.23110(7) 0.79449(8) 0.65593(7) 0.01849(16) Uani 1 1 d . . .
S2 S -0.06895(7) 0.84294(8) 0.47980(7) 0.01864(17) Uani 1 1 d . . .
S3 S -0.13313(7) 0.86809(8) 0.79556(8) 0.02187(17) Uani 1 1 d . . .
N1 N 0.2061(2) 0.6763(2) 0.4962(2) 0.0153(5) Uani 1 1 d . . .
N3 N 0.1213(2) 0.8185(2) 0.2808(2) 0.0151(5) Uani 1 1 d . . .
N2 N 0.1183(2) 0.5596(2) 0.7074(2) 0.0188(5) Uani 1 1 d . . .
C1 C 0.1853(3) 0.6757(3) 0.6164(3) 0.0161(6) Uani 1 1 d . . .
N4 N -0.0840(2) 0.8640(2) 0.2378(2) 0.0188(5) Uani 1 1 d . . .
C6 C 0.1185(3) 0.8250(3) 0.1574(3) 0.0182(6) Uani 1 1 d . . .
H6 H 0.1932 0.8124 0.1011 0.022 Uiso 1 1 calc R . .
C5 C -0.0056(3) 0.8419(3) 0.3301(3) 0.0171(6) Uani 1 1 d . . .
N5 N -0.3067(2) 1.0807(2) 0.6624(2) 0.0166(5) Uani 1 1 d . . .
C9 C -0.2682(3) 0.9481(3) 0.7171(3) 0.0193(6) Uani 1 1 d . . .
C13 C 0.3729(3) 0.7328(3) 0.2727(3) 0.0197(6) Uani 1 1 d . . .
C2 C 0.1489(3) 0.5578(3) 0.5150(3) 0.0190(6) Uani 1 1 d . . .
H2 H 0.1483 0.5317 0.4475 0.023 Uiso 1 1 calc R . .
C14 C 0.4362(3) 0.8211(3) 0.1422(3) 0.0268(7) Uani 1 1 d . . .
H14 H 0.4009 0.9096 0.0968 0.032 Uiso 1 1 calc R . .
N6 N -0.3661(2) 0.8777(3) 0.7078(3) 0.0231(6) Uani 1 1 d . . .
C18 C 0.4314(3) 0.6048(3) 0.3347(3) 0.0257(7) Uani 1 1 d . . .
H18 H 0.3931 0.5418 0.4232 0.031 Uiso 1 1 calc R . .
B1 B 0.2508(3) 0.7890(3) 0.3472(3) 0.0164(7) Uani 1 1 d . . .
C4 C 0.0636(3) 0.5263(3) 0.8458(3) 0.0255(7) Uani 1 1 d . . .
H4A H 0.1368 0.5203 0.8935 0.038 Uiso 1 1 calc R . .
H4B H 0.0163 0.439 0.8897 0.038 Uiso 1 1 calc R . .
H4C H 0.0007 0.5971 0.8472 0.038 Uiso 1 1 calc R . .
C10 C -0.4306(3) 1.0884(3) 0.6229(3) 0.0234(7) Uani 1 1 d . . .
H10 H -0.4813 1.1688 0.5829 0.028 Uiso 1 1 calc R . .
C11 C -0.4665(3) 0.9646(3) 0.6504(3) 0.0268(7) Uani 1 1 d . . .
H11 H -0.5463 0.941 0.6334 0.032 Uiso 1 1 calc R . .
C8 C -0.2273(3) 0.8962(4) 0.2488(4) 0.0312(8) Uani 1 1 d . . .
H8A H -0.2706 0.8454 0.3423 0.047 Uiso 1 1 calc R . .
H8B H -0.2685 0.871 0.1925 0.047 Uiso 1 1 calc R . .
H8C H -0.2386 0.9936 0.2188 0.047 Uiso 1 1 calc R . .
C7 C -0.0082(3) 0.8522(3) 0.1312(3) 0.0210(6) Uani 1 1 d . . .
H7 H -0.0392 0.8615 0.0541 0.025 Uiso 1 1 calc R . .
C15 C 0.5485(3) 0.7834(4) 0.0776(3) 0.0320(8) Uani 1 1 d . . .
H15 H 0.5878 0.8453 -0.0109 0.038 Uiso 1 1 calc R . .
C3 C 0.0949(3) 0.4872(3) 0.6445(3) 0.0225(7) Uani 1 1 d . . .
H3 H 0.0491 0.4028 0.6851 0.027 Uiso 1 1 calc R . .
C12 C -0.3653(4) 0.7320(3) 0.7534(4) 0.0360(9) Uani 1 1 d . . .
H12A H -0.2863 0.7085 0.705 0.054 Uiso 1 1 calc R . .
H12B H -0.4469 0.7062 0.736 0.054 Uiso 1 1 calc R . .
H12C H -0.3623 0.6834 0.8497 0.054 Uiso 1 1 calc R . .
C17 C 0.5445(3) 0.5670(4) 0.2699(4) 0.0343(8) Uani 1 1 d . . .
H17 H 0.5816 0.4792 0.3144 0.041 Uiso 1 1 calc R . .
C16 C 0.6027(3) 0.6565(4) 0.1417(4) 0.0364(9) Uani 1 1 d . . .
H16 H 0.6796 0.6306 0.098 0.044 Uiso 1 1 calc R . .
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
O1S C1S 1.423(6) . ?
Cu1 S1 2.2931(8) . ?
Cu1 S3 2.3303(8) . ?
Cu1 S2 2.3702(8) 2_576 ?
Cu1 S2 2.5100(9) . ?
Cu1 Cu1 2.5884(8) 2_576 ?
S1 C1 1.715(3) . ?
S2 C5 1.728(3) . ?
S2 Cu1 2.3702(8) 2_576 ?
S3 C9 1.723(3) . ?
N1 C1 1.355(4) . ?
N1 C2 1.398(4) . ?
N1 B1 1.578(4) . ?
N3 C5 1.365(3) . ?
N3 C6 1.389(4) . ?
N3 B1 1.570(4) . ?
N2 C1 1.358(4) . ?
N2 C3 1.373(4) . ?
N2 C4 1.458(4) . ?
N4 C5 1.357(4) . ?
N4 C7 1.379(4) . ?
N4 C8 1.464(4) . ?
C6 C7 1.348(4) . ?
N5 C9 1.364(4) . ?
N5 C10 1.393(3) . ?
N5 B1 1.557(4) 2_576 ?
C9 N6 1.364(4) . ?
C13 C18 1.399(4) . ?
C13 C14 1.409(4) . ?
C13 B1 1.630(4) . ?
C2 C3 1.340(4) . ?
C14 C15 1.391(4) . ?
N6 C11 1.374(4) . ?
N6 C12 1.458(4) . ?
C18 C17 1.398(4) . ?
B1 N5 1.557(4) 2_576 ?
C10 C11 1.335(5) . ?
C15 C16 1.374(5) . ?
C17 C16 1.379(5) . ?
