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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/4/30/04/4300458.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_4300458
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051290t
_journal_year                    2006
_chemical_formula_moiety         'C36 H60 Cl6 Cu F6 N7 P '
_chemical_formula_sum            'C36 H60 Cl6 Cu F6 N7 P'
_chemical_formula_weight         1012.15
_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                   33.238(12)
_cell_length_b                   15.422(6)
_cell_length_c                   9.683(4)
_cell_measurement_temperature    212.1
_cell_volume                     4963.6(32)
_exptl_crystal_density_diffrn    1.354
_cod_original_formula_sum        'C36 H60 Cl6 Cu F6 N7 P '
_cod_database_code               4300458
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 0.685440(10) 0.2500 0.11802(3) 0.02698(10) Uani 1.00 2 d S . .
Cl61 Cl 0.80585(7) 0.2500 0.5712(2) 0.1597(9) Uani 1.00 2 d S . .
Cl62 Cl 0.88266(6) 0.2500 0.6966(2) 0.1707(9) Uani 1.00 2 d S . .
Cl63 Cl 0.34336(4) 0.06079(8) 0.21783(11) 0.1346(5) Uani 1.00 1 d . . .
Cl64 Cl 0.39876(4) -0.00288(10) 0.02213(12) 0.1609(6) Uani 1.00 1 d . . .
P51 P 0.43690(4) 0.2500 0.3803(2) 0.0902(5) Uani 1.00 2 d S . .
F51 F 0.46940(9) 0.2500 0.5003(3) 0.155(2) Uani 1.00 2 d S . .
F52 F 0.46018(8) 0.3202(3) 0.3060(3) 0.253(2) Uani 1.00 1 d . . .
F53 F 0.41331(8) 0.3211(2) 0.4552(3) 0.1698(12) Uani 1.00 1 d . . .
F54 F 0.40304(8) 0.2500 0.2632(2) 0.1008(11) Uani 1.00 2 d S . .
N11 N 0.63850(6) 0.2500 -0.0248(2) 0.0206(6) Uani 1.00 2 d S . .
N12 N 0.60111(7) 0.2500 0.0331(2) 0.0216(7) Uani 1.00 2 d S . .
N21 N 0.65431(5) 0.34492(11) 0.22954(13) 0.0214(5) Uani 1.00 1 d . . .
N22 N 0.61423(5) 0.32789(11) 0.24362(13) 0.0192(4) Uani 1.00 1 d . . .
N41 N 0.74117(8) 0.2500 0.0829(2) 0.0320(8) Uani 1.00 2 d S . .
C1 C 0.59750(8) 0.250000(10) 0.1840(2) 0.0211(8) Uani 1.00 2 d S . .
C10 C 0.69275(7) 0.3305(2) -0.2378(2) 0.0506(8) Uani 1.00 1 d . . .
C11 C 0.65188(10) 0.250000(10) -0.4121(2) 0.0454(11) Uani 1.00 2 d S . .
C13 C 0.66704(9) 0.2500 -0.2614(2) 0.0287(9) Uani 1.00 2 d S . .
C14 C 0.63163(9) 0.2500 -0.1618(2) 0.0244(8) Uani 1.00 2 d S . .
C15 C 0.59078(9) 0.250000(10) -0.1870(3) 0.0344(9) Uani 1.00 2 d S . .
C16 C 0.57052(9) 0.2500 -0.0624(3) 0.0276(9) Uani 1.00 2 d S . .
C17 C 0.52716(10) 0.250000(10) -0.0310(3) 0.0457(11) Uani 1.00 2 d S . .
C18 C 0.50613(10) 0.1730(3) -0.0892(5) 0.141(2) Uani 1.00 1 d . . .
C20 C 0.73040(7) 0.4010(2) 0.3685(2) 0.0406(7) Uani 1.00 1 d . . .
C21 C 0.71663(7) 0.4799(2) 0.1474(2) 0.0439(8) Uani 1.00 1 d . . .
C22 C 0.69951(8) 0.5495(2) 0.3752(2) 0.0530(8) Uani 1.00 1 d . . .
C23 C 0.70105(7) 0.4623(2) 0.2957(2) 0.0311(6) Uani 1.00 1 d . . .
C24 C 0.65987(6) 0.4218(1) 0.2895(2) 0.0239(6) Uani 1.00 1 d . . .
C25 C 0.62365(7) 0.4528(2) 0.3402(2) 0.0312(7) Uani 1.00 1 d . . .
C26 C 0.59495(6) 0.3930(1) 0.3105(2) 0.0255(6) Uani 1.00 1 d . . .
C27 C 0.55039(6) 0.3941(2) 0.3444(2) 0.0349(7) Uani 1.00 1 d . . .
C28 C 0.54420(8) 0.3963(3) 0.4963(2) 0.105(2) Uani 1.00 1 d . . .
C29 C 0.52976(9) 0.4680(3) 0.2765(3) 0.103(1) Uani 1.00 1 d . . .
C41 C 0.77494(10) 0.2500 0.0691(3) 0.0292(9) Uani 1.00 2 d S . .
C42 C 0.81982(10) 0.2500 0.0513(4) 0.0500(11) Uani 1.00 2 d S . .
C51 C 0.8573(2) 0.250000(10) 0.5527(5) 0.194(4) Uani 1.00 2 d S . .
C52 C 0.3971(2) 0.0151(4) 0.1793(5) 0.213(3) Uani 1.00 1 d . . .
H1 H 0.5696 0.2500 0.2045 0.025 Uiso 1.00 2 c R . .
H2 H 0.7028 0.3303 -0.1459 0.061 Uiso 1.00 1 c R . .
H3 H 0.7146 0.3306 -0.3009 0.061 Uiso 1.00 1 c R . .
H4 H 0.6768 0.3808 -0.2520 0.061 Uiso 1.00 1 c R . .
H5 H 0.6360 0.3003 -0.4276 0.054 Uiso 1.00 1 c R . .
H6 H 0.6742 0.2500 -0.4736 0.054 Uiso 1.00 2 c R . .
H7 H 0.5787 0.2500 -0.2759 0.042 Uiso 1.00 2 c R . .
H8 H 0.5243 0.2500 0.0666 0.055 Uiso 1.00 2 c R . .
H9 H 0.4784 0.1722 -0.0647 0.169 Uiso 1.00 1 c R . .
H10 H 0.5086 0.1724 -0.1869 0.169 Uiso 1.00 1 c R . .
H11 H 0.5191 0.1234 -0.0517 0.169 Uiso 1.00 1 c R . .
H12 H 0.7212 0.3899 0.4598 0.049 Uiso 1.00 1 c R . .
H13 H 0.7318 0.3480 0.3188 0.049 Uiso 1.00 1 c R . .
H14 H 0.7563 0.4268 0.3721 0.049 Uiso 1.00 1 c R . .
H15 H 0.7426 0.5055 0.1509 0.052 Uiso 1.00 1 c R . .
H16 H 0.7180 0.4270 0.0975 0.052 Uiso 1.00 1 c R . .
H17 H 0.6985 0.5184 0.1026 0.052 Uiso 1.00 1 c R . .
H18 H 0.7256 0.5745 0.3792 0.064 Uiso 1.00 1 c R . .
H19 H 0.6817 0.5882 0.3297 0.063 Uiso 1.00 1 c R . .
H20 H 0.6901 0.5389 0.4663 0.063 Uiso 1.00 1 c R . .
H21 H 0.6197 0.5064 0.3869 0.038 Uiso 1.00 1 c R . .
H22 H 0.5387 0.3423 0.3097 0.042 Uiso 1.00 1 c R . .
H23 H 0.5559 0.4479 0.5318 0.127 Uiso 1.00 1 c R . .
H24 H 0.5163 0.3953 0.5181 0.126 Uiso 1.00 1 c R . .
H25 H 0.5570 0.3474 0.5364 0.127 Uiso 1.00 1 c R . .
H26 H 0.5413 0.5201 0.3108 0.123 Uiso 1.00 1 c R . .
H27 H 0.5339 0.4646 0.1796 0.123 Uiso 1.00 1 c R . .
H28 H 0.5017 0.4676 0.2958 0.123 Uiso 1.00 1 c R . .
H29 H 0.8644 0.1997 0.5015 0.233 Uiso 1.00 1 c R . .
H30 H 0.8644 0.3003 0.5015 0.233 Uiso 1.00 1 c R . .
H31 H 0.4163 0.0586 0.2007 0.255 Uiso 1.00 1 c R . .
H32 H 0.4023 -0.0351 0.2335 0.255 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 N11 2.085(2) ? . .
Cu1 N21 2.093(2) ? . .
Cu1 N21 2.093(2) ? . 55503
Cu1 N41 1.883(3) ? . .
Cl61 C51 1.721(8) ? . .
Cl62 C51 1.628(6) ? . .
Cl63 C52 1.956(6) ? . .
Cl64 C52 1.548(5) ? . .
P51 F51 1.586(3) ? . .
P51 F52 1.512(4) ? . .
P51 F52 1.512(4) ? . 55503
P51 F53 1.531(3) ? . .
P51 F53 1.531(3) ? . 55503
P51 F54 1.598(3) ? . .
N11 N12 1.363(3) ? . .
N11 C14 1.346(3) ? . .
N12 C1 1.466(3) ? . .
N12 C16 1.374(3) ? . .
N21 N22 1.365(2) ? . .
N21 C24 1.334(3) ? . .
N22 C1 1.444(2) ? . .
N22 C26 1.356(3) ? . .
N41 C41 1.130(4) ? . .
C1 N22 1.444(2) ? . 55503
C10 C13 1.524(3) ? . .
C11 C13 1.544(3) ? . .
C13 C10 1.524(3) ? . 55503
C13 C14 1.521(4) ? . .
C14 C15 1.380(4) ? . .
C15 C16 1.382(4) ? . .
C16 C17 1.473(4) ? . .
C17 C18 1.489(4) ? . .
C17 C18 1.489(4) ? . 55503
C20 C23 1.531(3) ? . .
C21 C23 1.551(3) ? . .
C22 C23 1.551(3) ? . .
C23 C24 1.505(3) ? . .
C24 C25 1.385(3) ? . .
C25 C26 1.358(3) ? . .
C26 C27 1.517(3) ? . .
C27 C28 1.486(3) ? . .
C27 C29 1.483(4) ? . .
C41 C42 1.502(5) ? . .
C1 H1 0.9500 ? . .
C10 H2 0.9499 ? . .
C10 H3 0.9500 ? . .
C10 H4 0.9500 ? . .
C11 H5 0.9501 ? . .
C11 H5 0.9501 ? . 55503
C11 H6 0.9501 ? . .
C15 H7 0.9500 ? . .
C17 H8 0.9500 ? . .
C18 H9 0.9502 ? . .
C18 H10 0.9500 ? . .
C18 H11 0.9499 ? . .
C20 H12 0.9500 ? . .
C20 H13 0.9500 ? . .
C20 H14 0.9500 ? . .
C21 H15 0.9501 ? . .
C21 H16 0.9499 ? . .
C21 H17 0.9499 ? . .
C22 H18 0.9500 ? . .
C22 H19 0.9500 ? . .
C22 H20 0.9500 ? . .
C25 H21 0.9500 ? . .
C27 H22 0.9501 ? . .
C28 H23 0.9498 ? . .
C28 H24 0.9499 ? . .
C28 H25 0.9499 ? . .
C29 H26 0.9500 ? . .
C29 H27 0.9500 ? . .
C29 H28 0.9501 ? . .
C51 H29 0.9499 ? . .
C51 H29 0.9499 ? . 55503
C52 H31 0.9499 ? . .
C52 H32 0.9500 ? . .
