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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/4/30/04/4300457.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_4300457
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051290t
_journal_year                    2006
_chemical_formula_moiety         'C31 H52 Cl Cu N6 '
_chemical_formula_sum            'C31 H52 Cl Cu N6'
_chemical_formula_weight         607.79
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.985(9)
_cell_length_b                   16.608(7)
_cell_length_c                   9.847(5)
_cell_measurement_temperature    212.1
_cell_volume                     3268.4(25)
_exptl_crystal_density_diffrn    1.235
_cod_original_formula_sum        'C31 H52 Cl Cu N6 '
_cod_database_code               4300457
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2+Z
3 +X,1/2-Y,+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,1/2-Z
7 -X,1/2+Y,-Z
8 1/2+X,+Y,1/2-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
Cu1 Cu 0.31658(3) 0.2500 0.70997(9) 0.0407(2) Uani 1.00 2 d S . .
Cl1 Cl 0.42643(6) 0.2500 0.6971(2) 0.0472(5) Uani 1.00 2 d S . .
N11 N 0.2469(2) 0.2500 0.5446(5) 0.0249(12) Uani 1.00 2 d S . .
N12 N 0.1812(2) 0.2500 0.5863(4) 0.0225(12) Uani 1.00 2 d S . .
N21 N 0.25468(13) 0.1583(2) 0.8041(3) 0.0234(8) Uani 1.00 1 d . . .
N22 N 0.18754(13) 0.1775(2) 0.7978(3) 0.0220(8) Uani 1.00 1 d . . .
C1 C 0.1658(2) 0.250000(10) 0.7298(5) 0.020(1) Uani 1.00 2 d S . .
C10 C 0.3483(2) 0.1744(3) 0.3542(5) 0.046(1) Uani 1.00 1 d . . .
C11 C 0.2868(3) 0.250000(10) 0.1730(6) 0.044(2) Uani 1.00 2 d S . .
C13 C 0.3065(3) 0.2500 0.3226(5) 0.030(2) Uani 1.00 2 d S . .
C14 C 0.2439(3) 0.2500 0.4094(6) 0.026(2) Uani 1.00 2 d S . .
C15 C 0.1775(3) 0.250000(10) 0.3654(6) 0.033(2) Uani 1.00 2 d S . .
C16 C 0.1376(3) 0.2500 0.4811(6) 0.028(2) Uani 1.00 2 d S . .
C17 C 0.0628(3) 0.250000(10) 0.4929(6) 0.038(2) Uani 1.00 2 d S . .
C18 C 0.0330(3) 0.1799(4) 0.4317(13) 0.188(4) Uani 1.00 1 d . . .
C20 C 0.3468(2) 0.0121(4) 0.7566(5) 0.062(2) Uani 1.00 1 d . . .
C21 C 0.3083(2) -0.0289(3) 0.9870(6) 0.058(2) Uani 1.00 1 d . . .
C22 C 0.3739(2) 0.0948(3) 0.9587(5) 0.050(1) Uani 1.00 1 d . . .
C23 C 0.3211(2) 0.0418(2) 0.8930(4) 0.0274(10) Uani 1.00 1 d . . .
C24 C 0.2566(2) 0.0878(2) 0.8691(4) 0.0248(10) Uani 1.00 1 d . . .
C25 C 0.1913(2) 0.0632(2) 0.9034(4) 0.0296(11) Uani 1.00 1 d . . .
C26 C 0.1487(2) 0.1206(2) 0.8582(4) 0.0243(10) Uani 1.00 1 d . . .
C27 C 0.0733(2) 0.1243(3) 0.8691(4) 0.0360(12) Uani 1.00 1 d . . .
C28 C 0.0532(3) 0.1296(5) 1.0156(6) 0.133(3) Uani 1.00 1 d . . .
C29 C 0.0429(3) 0.0532(4) 0.7994(8) 0.132(3) Uani 1.00 1 d . . .
H1 H 0.1184 0.2500 0.7354 0.024 Uiso 1.00 2 c R . .
H2 H 0.3228 0.1275 0.3346 0.056 Uiso 1.00 1 c R . .
H3 H 0.3876 0.1747 0.2999 0.055 Uiso 1.00 1 c R . .
H4 H 0.3605 0.1744 0.4475 0.056 Uiso 1.00 1 c R . .
H5 H 0.3259 0.2500 0.1179 0.052 Uiso 1.00 2 c R . .
H6 H 0.2610 0.2033 0.1540 0.052 Uiso 1.00 1 c R . .
H7 H 0.1623 0.2500 0.2740 0.040 Uiso 1.00 2 c R . .
H8 H 0.0507 0.2500 0.5862 0.046 Uiso 1.00 2 c R . .
H9 H -0.0144 0.1823 0.4390 0.226 Uiso 1.00 1 c R . .
H10 H 0.0454 0.1806 0.3386 0.226 Uiso 1.00 1 c R . .
H11 H 0.0487 0.1317 0.4727 0.226 Uiso 1.00 1 c R . .
H12 H 0.3144 -0.0225 0.7172 0.074 Uiso 1.00 1 c R . .
H13 H 0.3545 0.0566 0.6980 0.074 Uiso 1.00 1 c R . .
H14 H 0.3875 -0.0166 0.7694 0.074 Uiso 1.00 1 c R . .
H15 H 0.2925 -0.0091 1.0716 0.069 Uiso 1.00 1 c R . .
H16 H 0.2758 -0.0638 0.9485 0.069 Uiso 1.00 1 c R . .
H17 H 0.3488 -0.0578 1.0007 0.069 Uiso 1.00 1 c R . .
H18 H 0.4137 0.0647 0.9725 0.060 Uiso 1.00 1 c R . .
H19 H 0.3830 0.1394 0.9013 0.060 Uiso 1.00 1 c R . .
H20 H 0.3576 0.1136 1.0437 0.060 Uiso 1.00 1 c R . .
H21 H 0.1793 0.0152 0.9500 0.035 Uiso 1.00 1 c R . .
H22 H 0.0583 0.1717 0.8245 0.043 Uiso 1.00 1 c R . .
H23 H 0.0735 0.1755 1.0557 0.159 Uiso 1.00 1 c R . .
H24 H 0.0059 0.1338 1.0235 0.159 Uiso 1.00 1 c R . .
H25 H 0.0680 0.0823 1.0607 0.159 Uiso 1.00 1 c R . .
H26 H -0.0045 0.0561 0.8029 0.158 Uiso 1.00 1 c R . .
H27 H 0.0571 0.0522 0.7074 0.159 Uiso 1.00 1 c R . .
H28 H 0.0575 0.0056 0.8439 0.158 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
Cu1 Cl1 2.199(1) ? . .
Cu1 N11 2.143(4) ? . .
Cu1 N21 2.170(3) ? . .
Cu1 N21 2.170(3) ? . 55503
N11 N12 1.376(6) ? . .
N11 C14 1.333(7) ? . .
N12 C1 1.446(7) ? . .
N12 C16 1.353(7) ? . .
N21 N22 1.381(4) ? . .
N21 C24 1.335(5) ? . .
N22 C1 1.444(4) ? . .
N22 C26 1.361(5) ? . .
C1 N22 1.444(4) ? . 55503
C10 C13 1.540(5) ? . .
C11 C13 1.525(8) ? . .
C13 C10 1.540(5) ? . 55503
C13 C14 1.515(7) ? . .
C14 C15 1.395(8) ? . .
C15 C16 1.390(8) ? . .
C16 C17 1.500(7) ? . .
C17 C18 1.440(9) ? . .
C17 C18 1.440(9) ? . 55503
C20 C23 1.520(6) ? . .
C21 C23 1.517(6) ? . .
C22 C23 1.518(6) ? . .
C23 C24 1.518(5) ? . .
C24 C25 1.407(5) ? . .
C25 C26 1.354(5) ? . .
C26 C27 1.512(5) ? . .
C27 C28 1.500(7) ? . .
C27 C29 1.495(8) ? . .
C1 H1 0.9499 ? . .
C10 H2 0.9500 ? . .
C10 H3 0.9501 ? . .
C10 H4 0.9500 ? . .
C11 H5 0.9501 ? . .
C11 H6 0.9499 ? . .
C11 H6 0.9499 ? . 55503
C15 H7 0.9500 ? . .
C17 H8 0.9500 ? . .
C18 H9 0.9500 ? . .
C18 H10 0.9500 ? . .
C18 H11 0.9500 ? . .
C20 H12 0.9500 ? . .
C20 H13 0.9500 ? . .
C20 H14 0.9501 ? . .
C21 H15 0.9500 ? . .
C21 H16 0.9500 ? . .
C21 H17 0.9500 ? . .
C22 H18 0.9501 ? . .
C22 H19 0.9499 ? . .
C22 H20 0.9500 ? . .
C25 H21 0.9500 ? . .
C27 H22 0.9500 ? . .
C28 H23 0.9500 ? . .
C28 H24 0.9499 ? . .
C28 H25 0.9500 ? . .
C29 H26 0.9500 ? . .
C29 H27 0.9500 ? . .
C29 H28 0.9500 ? . .
