#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/05/4300547.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_4300547
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic0515094
_journal_year                    2006
_chemical_formula_moiety         'C17 H38 Au1 Cl1 Cu2 N8 O7'
_chemical_formula_sum            'C17 H38 Au Cl Cu2 N8 O7'
_chemical_formula_weight         826.05
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4529(13)
_cell_length_b                   15.7403(16)
_cell_length_c                   11.3069(11)
_cell_measurement_temperature    293
_cell_volume                     1498.6(3)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.831
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C17 H38 Au1 Cl1 Cu2 N8 O7'
_cod_database_code               4300547
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Au1 Au 0.23326(3) 0.2500 -0.20681(2) 0.0403 1.0000 Uani S T . . . .
Cu1 Cu 0.21001(6) 0.15705(3) 0.20715(5) 0.0360 1.0000 Uani . . . . . .
Cl1 Cl 0.6745(2) 0.2500 -0.0493(2) 0.0626 1.0000 Uani DS T . . . .
O1 O 0.0587(5) 0.2500 0.2013(4) 0.0439 1.0000 Uani S T . . . .
O2 O 0.3573(5) 0.2500 0.2006(4) 0.0421 1.0000 Uani S T . . . .
O3 O -0.1164(13) 0.250000(7) -0.3155(11) 0.1797 1.0000 Uani S T . . . .
O11 O 0.6407(17) 0.2500 0.0707(12) 0.1442 0.755(9) Uani DS T P . 1 .
O12 O 0.6058(13) 0.1825(7) -0.1064(11) 0.1959 0.755(9) Uani D . P . 1 .
O13 O 0.8330(11) 0.2500 -0.0528(11) 0.1464 0.755(9) Uani DS T P . 1 .
O21 O 0.750(5) 0.2500 0.064(3) 0.1521 0.245(9) Uani DS T P . 2 .
O22 O 0.737(4) 0.1805(18) -0.097(3) 0.1946 0.245(9) Uani D . P . 2 .
O23 O 0.520(3) 0.2500 -0.041(3) 0.1464 0.245(9) Uani DS T P . 2 .
N1 N 0.0486(4) 0.0698(3) 0.2518(4) 0.0448 1.0000 Uani . . . . . .
N4 N 0.3780(4) 0.0663(2) 0.2530(4) 0.0453 1.0000 Uani . . . . . .
N11 N 0.1792(6) 0.1208(3) -0.0054(4) 0.0605 1.0000 Uani . . . . . .
N12 N 0.2905(7) 0.1070(3) -0.3902(5) 0.0758 1.0000 Uani . . . . . .
C2 C 0.1323(7) -0.0123(4) 0.2543(7) 0.0727 1.0000 Uani . . . . . .
C3 C 0.2952(7) -0.0036(4) 0.3094(6) 0.0716 1.0000 Uani . . . . . .
C4 C -0.0908(6) 0.0635(4) 0.1656(5) 0.0629 1.0000 Uani . . . . . .
C5 C -0.0055(7) 0.0936(4) 0.3661(5) 0.0675 1.0000 Uani . . . . . .
C6 C 0.4546(7) 0.0346(4) 0.1493(5) 0.0672 1.0000 Uani . . . . . .
C7 C 0.5030(6) 0.1007(4) 0.3409(5) 0.0670 1.0000 Uani . . . . . .
C8 C -0.228(2) 0.250000(7) -0.4086(14) 0.1508 1.0000 Uani S T . . . .
C11 C 0.1976(6) 0.1639(3) -0.0829(5) 0.0481 1.0000 Uani . . . . . .
C12 C 0.2693(6) 0.1587(3) -0.3249(4) 0.0501 1.0000 Uani . . . . . .
H1 H -0.0039 0.2500 0.1369 0.05(2) 1.0000 Uiso . . . . . .
H2 H 0.4425 0.2500 0.1431 0.05(2) 1.0000 Uiso . . . . . .
H21 H 0.0775 -0.0516 0.2997 0.112(19) 1.0000 Uiso R . . . . .
H22 H 0.1345 -0.0330 0.1755 0.112(19) 1.0000 Uiso R . . . . .
H31 H 0.2932 0.0081 0.3917 0.088(15) 1.0000 Uiso R . . . . .
H32 H 0.3507 -0.0552 0.2995 0.088(15) 1.0000 Uiso R . . . . .
H41 H -0.1463 0.1161 0.1626 0.102(13) 1.0000 Uiso R . . . . .
H42 H -0.1583 0.0198 0.1897 0.102(13) 1.0000 Uiso R . . . . .
H43 H -0.0587 0.0506 0.0891 0.102(13) 1.0000 Uiso R . . . . .
H51 H -0.0587 0.1468 0.3582 0.076(11) 1.0000 Uiso R . . . . .
H52 H 0.0831 0.0984 0.4236 0.076(11) 1.0000 Uiso R . . . . .
H53 H -0.0764 0.0517 0.3908 0.076(11) 1.0000 Uiso R . . . . .
H61 H 0.5076 0.0801 0.1141 0.078(11) 1.0000 Uiso R . . . . .
H62 H 0.5293 -0.0083 0.1740 0.078(11) 1.0000 Uiso R . . . . .
H63 H 0.3762 0.0116 0.0929 0.078(11) 1.0000 Uiso R . . . . .
H71 H 0.5577 0.1456 0.3060 0.073(11) 1.0000 Uiso R . . . . .
H72 H 0.5760 0.0567 0.3647 0.073(11) 1.0000 Uiso R . . . . .
H73 H 0.4553 0.1214 0.4083 0.073(11) 1.0000 Uiso R . . . . .
H81 H -0.2918 0.2979 -0.3942 0.30(6) 1.0000 Uiso R . . . . .
H82 H -0.1865 0.2500 -0.4841 0.30(6) 1.0000 Uiso RS . . . . .
H33 H -0.1639 0.2500 -0.2473 0.30(6) 1.0000 Uiso RS . . . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 . C12 4_555 2.003(5) yes
Au1 . C11 4_555 1.991(5) yes
Au1 . C11 . 1.991(5) yes
Au1 . C12 . 2.003(5) yes
Cu1 . Cu1 4_555 2.9262(11) yes
Cu1 . O1 . 1.940(3) yes
Cu1 . O2 . 1.927(3) yes
Cu1 . N1 . 2.030(4) yes
Cu1 . N4 . 2.049(4) yes
Cu1 . N11 . 2.462(4) yes
Cl1 . O12 4_555 1.348(8) yes
Cl1 . O11 . 1.411(12) yes
Cl1 . O12 . 1.348(8) yes
Cl1 . O13 . 1.343(9) yes
O1 . H1 . 0.861 no
O2 . H2 . 1.012 no
O3 . C8 . 1.349(17) yes
O3 . H33 . 0.900 no
N1 . C2 . 1.473(7) yes
N1 . C4 . 1.465(7) yes
N1 . C5 . 1.458(6) yes
N4 . C3 . 1.478(6) yes
N4 . C6 . 1.475(6) yes
N4 . C7 . 1.487(7) yes
N11 . C11 . 1.129(6) yes
N12 . C12 . 1.123(6) yes
C2 . C3 . 1.467(8) yes
C2 . H21 . 0.950 no
C2 . H22 . 0.950 no
C3 . H31 . 0.950 no
C3 . H32 . 0.950 no
C4 . H41 . 0.950 no
C4 . H42 . 0.950 no
C4 . H43 . 0.950 no
C5 . H51 . 0.950 no
C5 . H52 . 0.950 no
C5 . H53 . 0.950 no
C6 . H61 . 0.950 no
C6 . H62 . 0.950 no
C6 . H63 . 0.950 no
C7 . H71 . 0.950 no
C7 . H72 . 0.950 no
C7 . H73 . 0.950 no
C8 . H81 4_555 0.950 no
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
