#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:59:28 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179043 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/05/4300541.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_4300541
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051503e
_journal_year                    2006
_chemical_formula_sum            'C106 H76 Au4 Cl4 Cu2 F12 O2 P6'
_chemical_formula_weight         2852.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.5050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.0349(10)
_cell_length_b                   18.0306(14)
_cell_length_c                   19.9673(15)
_cell_measurement_temperature    153(2)
_cell_volume                     4818.9(6)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.966
_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/c'
_cod_database_code               4300541
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Au1 Au -2.12003(3) -0.43008(3) 0.37719(2) 0.03101(14) Uani 1 1 d . . .
Au2 Au -2.31522(4) -0.51340(3) 0.46939(3) 0.03381(15) Uani 1 1 d . . .
P1 P -2.1521(2) -0.32340(18) 0.31258(16) 0.0303(7) Uani 1 1 d . . .
C11A C -2.2244(9) -0.3408(7) 0.2222(6) 0.036(3) Uani 1 1 d . . .
C12A C -2.3135(9) -0.3030(7) 0.1894(7) 0.037(3) Uani 1 1 d . . .
H12A H -2.3392 -0.2674 0.2146 0.045 Uiso 1 1 calc R . .
C13A C -2.3637(10) -0.3184(8) 0.1192(7) 0.046(4) Uani 1 1 d . . .
H13A H -2.4245 -0.2937 0.0960 0.055 Uiso 1 1 calc R . .
C14A C -2.3247(11) -0.3694(8) 0.0837(7) 0.044(4) Uani 1 1 d . . .
H14A H -2.3586 -0.3794 0.0357 0.053 Uiso 1 1 calc R . .
C15A C -2.2386(11) -0.4059(8) 0.1161(7) 0.044(3) Uani 1 1 d . . .
H15A H -2.2131 -0.4413 0.0907 0.053 Uiso 1 1 calc R . .
C16A C -2.1886(10) -0.3922(8) 0.1848(8) 0.046(4) Uani 1 1 d . . .
H16A H -2.1285 -0.4182 0.2070 0.055 Uiso 1 1 calc R . .
C11B C -2.0370(9) -0.2808(7) 0.3098(6) 0.031(3) Uani 1 1 d . . .
C12B C -2.0223(10) -0.2549(7) 0.2475(7) 0.041(3) Uani 1 1 d . . .
H12B H -2.0743 -0.2577 0.2042 0.049 Uiso 1 1 calc R . .
C13B C -1.9307(10) -0.2254(8) 0.2506(7) 0.045(3) Uani 1 1 d . . .
H13B H -1.9187 -0.2093 0.2086 0.053 Uiso 1 1 calc R . .
C14B C -1.8563(10) -0.2186(8) 0.3134(8) 0.048(4) Uani 1 1 d . . .
H14B H -1.7936 -0.1980 0.3144 0.057 Uiso 1 1 calc R . .
C15B C -1.8723(10) -0.2419(8) 0.3751(7) 0.044(3) Uani 1 1 d . . .
H15B H -1.8219 -0.2355 0.4188 0.053 Uiso 1 1 calc R . .
C16B C -1.9605(10) -0.2739(8) 0.3726(7) 0.043(3) Uani 1 1 d . . .
H16B H -1.9704 -0.2921 0.4147 0.051 Uiso 1 1 calc R . .
C11C C -2.2192(9) -0.2535(7) 0.3444(6) 0.030(3) Uani 1 1 d . . .
C12C C -2.1898(10) -0.1775(7) 0.3539(7) 0.036(3) Uani 1 1 d . . .
H12C H -2.1291 -0.1626 0.3461 0.044 Uiso 1 1 calc R . .
C13C C -2.2474(10) -0.1251(8) 0.3741(7) 0.042(3) Uani 1 1 d . . .
H13C H -2.2258 -0.0750 0.3790 0.051 Uiso 1 1 calc R . .
C14C C -2.3353(11) -0.1433(8) 0.3872(7) 0.045(4) Uani 1 1 d . . .
H14C H -2.3745 -0.1065 0.4005 0.054 Uiso 1 1 calc R . .
C15C C -2.3653(9) -0.2183(8) 0.3803(6) 0.036(3) Uani 1 1 d . . .
C16C C -2.3044(9) -0.2695(7) 0.3606(6) 0.033(3) Uani 1 1 d . . .
O1 O -2.3430(6) -0.3406(5) 0.3562(4) 0.033(2) Uani 1 1 d . . .
P2 P -2.4476(2) -0.48805(19) 0.37364(17) 0.0324(7) Uani 1 1 d . . .
C21A C -2.5559(9) -0.5452(7) 0.3692(6) 0.031(3) Uani 1 1 d . . .
C22A C -2.5550(9) -0.5883(8) 0.4269(7) 0.039(3) Uani 1 1 d . . .
H22A H -2.4974 -0.5882 0.4669 0.047 Uiso 1 1 calc R . .
C23A C -2.6366(11) -0.6317(8) 0.4273(7) 0.046(4) Uani 1 1 d . . .
H23A H -2.6363 -0.6598 0.4676 0.055 Uiso 1 1 calc R . .
C24A C -2.7179(11) -0.6328(8) 0.3679(8) 0.047(4) Uani 1 1 d . . .
H24A H -2.7742 -0.6626 0.3669 0.056 Uiso 1 1 calc R . .
C25A C -2.7186(10) -0.5913(8) 0.3101(8) 0.046(4) Uani 1 1 d . . .
H25A H -2.7752 -0.5933 0.2694 0.055 Uiso 1 1 calc R . .
C26A C -2.6378(10) -0.5462(8) 0.3099(7) 0.045(3) Uani 1 1 d . . .
H26A H -2.6392 -0.5169 0.2700 0.054 Uiso 1 1 calc R . .
C21B C -2.4182(9) -0.4986(7) 0.2921(7) 0.033(3) Uani 1 1 d . . .
C22B C -2.4804(9) -0.4706(7) 0.2282(7) 0.037(3) Uani 1 1 d . . .
H22B H -2.5368 -0.4408 0.2267 0.044 Uiso 1 1 calc R . .
C23B C -2.4570(13) -0.4879(9) 0.1672(8) 0.059(5) Uani 1 1 d . . .
H23B H -2.4988 -0.4697 0.1236 0.071 Uiso 1 1 calc R . .
C24B C -2.3775(14) -0.5293(9) 0.1678(9) 0.062(5) Uani 1 1 d . . .
H24B H -2.3639 -0.5401 0.1250 0.074 Uiso 1 1 calc R . .
C25B C -2.3159(14) -0.5560(9) 0.2298(10) 0.067(5) Uani 1 1 d . . .
H25B H -2.2580 -0.5834 0.2300 0.081 Uiso 1 1 calc R . .
C26B C -2.3365(10) -0.5438(8) 0.2915(8) 0.044(3) Uani 1 1 d . . .
H26B H -2.2961 -0.5657 0.3338 0.052 Uiso 1 1 calc R . .
C21C C -2.4906(9) -0.3948(7) 0.3776(6) 0.036(3) Uani 1 1 d . . .
C22C C -2.5767(9) -0.3756(8) 0.3953(6) 0.036(3) Uani 1 1 d . . .
H22C H -2.6230 -0.4137 0.3965 0.044 Uiso 1 1 calc R . .
C23C C -2.5975(11) -0.3040(9) 0.4111(7) 0.050(4) Uani 1 1 d . . .
H23C H -2.6564 -0.2948 0.4238 0.060 Uiso 1 1 calc R . .
C24C C -2.5352(10) -0.2452(9) 0.4089(7) 0.047(4) Uani 1 1 d . . .
H24C H -2.5494 -0.1963 0.4209 0.057 Uiso 1 1 calc R . .
C25C C -2.4493(9) -0.2609(8) 0.3879(7) 0.039(3) Uani 1 1 d . . .
C26C C -2.4304(10) -0.3344(7) 0.3741(6) 0.036(3) Uani 1 1 d . . .
Cu1 Cu -1.92888(11) -0.47702(10) 0.46441(8) 0.0393(4) Uani 1 1 d . . .
C1 C -1.7989(10) -0.4665(7) 0.4418(7) 0.039(3) Uani 1 1 d . . .
C2 C -1.8584(9) -0.4699(8) 0.3842(6) 0.036(3) Uani 1 1 d . . .
C3 C -1.9008(9) -0.4734(7) 0.3076(6) 0.031(3) Uani 1 1 d . . .
C4 C -1.8648(12) -0.4274(8) 0.2658(7) 0.049(4) Uani 1 1 d . . .
H4A H -1.8187 -0.3893 0.2865 0.059 Uiso 1 1 calc R . .
C5 C -1.8953(12) -0.4366(9) 0.1938(8) 0.057(4) Uani 1 1 d . . .
H5A H -1.8692 -0.4053 0.1652 0.068 Uiso 1 1 calc R . .
C6 C -1.9632(12) -0.4905(9) 0.1633(7) 0.056(4) Uani 1 1 d . . .
H6A H -1.9835 -0.4969 0.1138 0.068 Uiso 1 1 calc R . .
C7 C -2.0021(11) -0.5357(8) 0.2045(8) 0.047(4) Uani 1 1 d . . .
H7A H -2.0504 -0.5719 0.1822 0.056 Uiso 1 1 calc R . .
C8 C -1.9741(9) -0.5303(8) 0.2758(7) 0.042(3) Uani 1 1 d . . .
H8A H -2.0010 -0.5622 0.3035 0.051 Uiso 1 1 calc R . .
C9 C -1.9218(9) -0.4727(8) 0.5750(6) 0.038(3) Uani 1 1 d . . .
C10 C -1.9529(9) -0.4086(8) 0.5623(6) 0.033(3) Uani 1 1 d . . .
C11 C -1.9938(9) -0.3334(7) 0.5522(6) 0.029(3) Uani 1 1 d . . .
C12 C -1.9317(11) -0.2723(8) 0.5565(6) 0.041(3) Uani 1 1 d . . .
H12D H -1.8619 -0.2793 0.5654 0.049 Uiso 1 1 calc R . .
C13 C -1.9715(12) -0.2013(7) 0.5479(7) 0.047(4) Uani 1 1 d . . .
H13D H -1.9294 -0.1595 0.5504 0.057 Uiso 1 1 calc R . .
C14 C -2.0727(12) -0.1920(9) 0.5357(7) 0.052(4) Uani 1 1 d . . .
H14D H -2.1010 -0.1437 0.5284 0.062 Uiso 1 1 calc R . .
C15 C -2.1319(11) -0.2517(9) 0.5340(7) 0.049(4) Uani 1 1 d . . .
H15C H -2.2010 -0.2441 0.5280 0.058 Uiso 1 1 calc R . .
C16 C -2.0946(10) -0.3240(8) 0.5409(7) 0.042(3) Uani 1 1 d . . .
H16C H -2.1375 -0.3654 0.5379 0.051 Uiso 1 1 calc R . .
P3 P -2.2855(4) -0.5875(3) -0.0223(2) 0.0623(13) Uani 1 1 d . . .
F31 F -2.3314(7) -0.5088(5) -0.0151(5) 0.072(3) Uiso 1 1 d . . .
F32 F -2.3065(7) -0.5739(5) -0.1035(5) 0.074(3) Uiso 1 1 d . . .
F33 F -2.2391(8) -0.6665(6) -0.0300(5) 0.083(3) Uiso 1 1 d . . .
F34 F -2.3910(8) -0.6252(6) -0.0361(5) 0.085(3) Uiso 1 1 d . . .
F35 F -2.2598(9) -0.5984(7) 0.0587(7) 0.109(4) Uiso 1 1 d . . .
F36 F -2.1813(10) -0.5504(8) -0.0096(7) 0.120(4) Uiso 1 1 d . . .
C1S C -2.3991(16) -0.7684(13) 0.3240(12) 0.097(7) Uiso 0.50 1 d P A 1
H1S1 H -2.4378 -0.8153 0.3152 0.117 Uiso 0.50 1 calc PR A 1
H1S2 H -2.3683 -0.7637 0.3754 0.117 Uiso 0.50 1 calc PR A 1
Cl1 Cl -2.3051(4) -0.7741(3) 0.2845(3) 0.0895(15) Uiso 0.50 1 d P A 1
Cl2 Cl -2.4769(6) -0.6984(4) 0.2962(4) 0.057(2) Uiso 0.50 1 d P A 1
C1S' C -2.3991(16) -0.7684(13) 0.3240(12) 0.097(7) Uiso 0.50 1 d P B 2
H1S3 H -2.4078 -0.8175 0.3437 0.117 Uiso 0.50 1 calc PR B 2
H1S4 H -2.4627 -0.7553 0.2882 0.117 Uiso 0.50 1 calc PR B 2
Cl1' Cl -2.3051(4) -0.7741(3) 0.2845(3) 0.0895(15) Uiso 0.50 1 d P B 2
Cl2' Cl -2.3716(12) -0.7001(10) 0.3933(9) 0.155(6) Uiso 0.50 1 d P B 2
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
Au1 C9 1.997(14) 3_146 ?
Au1 P1 2.284(3) . ?
Au1 Cu1 2.8524(16) . ?
Au2 C1 2.033(14) 3_146 ?
Au2 P2 2.276(3) . ?
P1 C11C 1.801(12) . ?
P1 C11B 1.804(12) . ?
P1 C11A 1.812(13) . ?
C11A C16A 1.376(18) . ?
C11A C12A 1.402(17) . ?
C12A C13A 1.396(17) . ?
C13A C14A 1.370(19) . ?
C14A C15A 1.357(19) . ?
C15A C16A 1.363(18) . ?
C11B C16B 1.390(16) . ?
C11B C12B 1.401(16) . ?
C12B C13B 1.375(18) . ?
C13B C14B 1.375(19) . ?
C14B C15B 1.382(18) . ?
C15B C16B 1.355(17) . ?
C11C C16C 1.361(16) . ?
C11C C12C 1.427(17) . ?
C12C C13C 1.380(18) . ?
C13C C14C 1.375(18) . ?
C14C C15C 1.410(18) . ?
C15C C16C 1.393(16) . ?
C15C C25C 1.453(18) . ?
C16C O1 1.384(14) . ?
O1 C26C 1.381(14) . ?
P2 C21C 1.797(14) . ?
P2 C21B 1.805(13) . ?
P2 C21A 1.816(13) . ?
C21A C26A 1.380(17) . ?
C21A C22A 1.388(17) . ?
C22A C23A 1.389(17) . ?
C23A C24A 1.377(19) . ?
C24A C25A 1.374(19) . ?
C25A C26A 1.397(18) . ?
C21B C22B 1.406(17) . ?
C21B C26B 1.410(17) . ?
C22B C23B 1.387(18) . ?
C23B C24B 1.34(2) . ?
C24B C25B 1.37(2) . ?
C25B C26B 1.36(2) . ?
C21C C26C 1.393(17) . ?
C21C C22C 1.400(16) . ?
C22C C23C 1.382(19) . ?
C23C C24C 1.38(2) . ?
C24C C25C 1.420(17) . ?
C25C C26C 1.394(18) . ?
Cu1 C1 2.016(12) . ?
Cu1 C2 2.124(12) . ?
Cu1 C9 2.182(12) . ?
Cu1 C9 2.200(12) 3_146 ?
Cu1 C10 2.420(12) . ?
Cu1 Cu1 2.898(3) 3_146 ?
C1 C2 1.201(16) . ?
C1 Au2 2.033(14) 3_146 ?
C2 C3 1.466(15) . ?
C3 C4 1.377(18) . ?
C3 C8 1.457(17) . ?
C4 C5 1.381(19) . ?
C5 C6 1.37(2) . ?
C6 C7 1.38(2) . ?
C7 C8 1.363(18) . ?
C9 C10 1.235(18) . ?
C9 Au1 1.997(14) 3_146 ?
C9 Cu1 2.200(12) 3_146 ?
C10 C11 1.463(17) . ?
C11 C16 1.375(17) . ?
C11 C12 1.390(17) . ?
C12 C13 1.387(19) . ?
C13 C14 1.38(2) . ?
C14 C15 1.35(2) . ?
C15 C16 1.397(19) . ?
P3 F36 1.558(14) . ?
P3 F35 1.561(13) . ?
P3 F34 1.575(11) . ?
P3 F32 1.577(10) . ?
P3 F31 1.583(10) . ?
P3 F33 1.593(11) . ?
C1S Cl2 1.65(2) . ?
C1S Cl1 1.73(2) . ?
