#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/17/4061737.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_4061737
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050588o
_journal_year                    2005
_chemical_formula_sum            'C59.5 H51 Au2 Cl0.5 O2 P2'
_chemical_formula_weight         1271.60
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.407(2)
_cell_angle_beta                 93.6630(10)
_cell_angle_gamma                96.3390(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5787(2)
_cell_length_b                   11.8408(3)
_cell_length_c                   18.8233(4)
_cell_measurement_temperature    150(2)
_cell_volume                     2553.92(10)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.654
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_formula_sum        'C59.50 H51 Au2 Cl0.50 O2 P2'
_cod_database_code               4061737
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
Au1 Au 0.99211(2) 1.27538(3) 0.508959(13) 0.02688(9) Uani 1 1 d . . .
Au2 Au 0.52922(2) 1.63765(3) 0.650162(14) 0.02851(9) Uani 1 1 d . . .
P1 P 0.89572(15) 1.31444(17) 0.40569(9) 0.0268(4) Uani 1 1 d . . .
P2 P 0.62642(15) 1.71441(17) 0.55969(9) 0.0259(4) Uani 1 1 d . . .
O1 O 1.1541(4) 1.1436(6) 0.7655(3) 0.0513(17) Uani 1 1 d . . .
O2 O 0.3603(4) 1.3620(5) 0.8493(3) 0.0392(14) Uani 1 1 d . . .
C1 C 1.0787(6) 1.2558(7) 0.6032(4) 0.0320(18) Uani 1 1 d . . .
C2 C 1.1280(6) 1.2499(7) 0.6583(4) 0.0336(18) Uani 1 1 d . . .
C3 C 1.1904(7) 1.2468(8) 0.7295(4) 0.049(3) Uani 1 1 d . . .
H3A H 1.2752 1.2513 0.7238 0.058 Uiso 1 1 calc R . .
H3B H 1.1763 1.3143 0.7599 0.058 Uiso 1 1 calc R . .
C4 C 0.7407(6) 1.1088(7) 0.9199(4) 0.0329(18) Uani 1 1 d . . .
C5 C 0.3732(7) 1.4834(7) 0.8509(4) 0.040(2) Uani 1 1 d . . .
H5A H 0.4246 1.5144 0.8932 0.049 Uiso 1 1 calc R . .
H5B H 0.2961 1.5107 0.8558 0.049 Uiso 1 1 calc R . .
C6 C 0.4231(6) 1.5275(7) 0.7855(4) 0.0338(18) Uani 1 1 d . . .
C7 C 0.4588(6) 1.5653(7) 0.7336(4) 0.0338(18) Uani 1 1 d . . .
C8 C 0.7231(6) 1.6151(6) 0.5276(4) 0.0304(17) Uani 1 1 d . . .
H8A H 0.7573 1.6433 0.4842 0.036 Uiso 1 1 calc R . .
H8B H 0.7877 1.6125 0.5643 0.036 Uiso 1 1 calc R . .
C9 C 0.6618(6) 1.4935(7) 0.5099(4) 0.0324(18) Uani 1 1 d . . .
H9A H 0.6204 1.4686 0.5517 0.039 Uiso 1 1 calc R . .
H9B H 0.6028 1.4950 0.4697 0.039 Uiso 1 1 calc R . .
C10 C 0.8118(6) 1.4323(6) 0.4248(4) 0.0301(17) Uani 1 1 d . . .
H10A H 0.8647 1.5040 0.4343 0.036 Uiso 1 1 calc R . .
H10B H 0.7575 1.4412 0.3832 0.036 Uiso 1 1 calc R . .
C11 C 0.7427(6) 1.4077(7) 0.4906(4) 0.0353(19) Uani 1 1 d . . .
H11A H 0.6966 1.3320 0.4817 0.042 Uiso 1 1 calc R . .
H11B H 0.7989 1.4033 0.5320 0.042 Uiso 1 1 calc R . .
C1A1 C 0.9935(4) 1.3560(5) 0.3378(2) 0.036(2) Uani 1 1 d G . .
C1A2 C 1.0374(5) 1.2698(4) 0.2981(3) 0.044(2) Uani 1 1 d G . .
H1AA H 1.0091 1.1925 0.3030 0.052 Uiso 1 1 calc R . .
C1A3 C 1.1226(5) 1.2968(5) 0.2512(3) 0.057(3) Uani 1 1 d G . .
H1AB H 1.1526 1.2379 0.2240 0.069 Uiso 1 1 calc R . .
C1A4 C 1.1640(4) 1.4100(6) 0.2440(3) 0.067(3) Uani 1 1 d G . .
H1AC H 1.2223 1.4284 0.2119 0.080 Uiso 1 1 calc R . .
C1A5 C 1.1201(5) 1.4962(4) 0.2837(3) 0.071(3) Uani 1 1 d G . .
H1AD H 1.1484 1.5736 0.2788 0.086 Uiso 1 1 calc R . .
C1A6 C 1.0349(5) 1.4692(4) 0.3307(3) 0.052(2) Uani 1 1 d G . .
H1AE H 1.0049 1.5281 0.3578 0.063 Uiso 1 1 calc R . .
C2A1 C 0.7910(4) 1.1989(4) 0.3657(2) 0.0281(17) Uani 1 1 d G . .
C2A2 C 0.7128(4) 1.2178(3) 0.3097(2) 0.038(2) Uani 1 1 d G . .
H2AA H 0.7158 1.2908 0.2910 0.046 Uiso 1 1 calc R . .
C2A3 C 0.6303(4) 1.1300(4) 0.2810(2) 0.041(2) Uani 1 1 d G . .
H2AB H 0.5769 1.1430 0.2427 0.050 Uiso 1 1 calc R . .
C2A4 C 0.6260(4) 1.0233(4) 0.3084(3) 0.044(2) Uani 1 1 d G . .
H2AC H 0.5697 0.9633 0.2888 0.053 Uiso 1 1 calc R . .
C2A5 C 0.7042(5) 1.0044(3) 0.3644(3) 0.053(2) Uani 1 1 d G . .
H2AD H 0.7012 0.9314 0.3831 0.064 Uiso 1 1 calc R . .
C2A6 C 0.7867(4) 1.0922(4) 0.3931(2) 0.046(2) Uani 1 1 d G . .
H2AE H 0.8401 1.0792 0.4314 0.055 Uiso 1 1 calc R . .
C3A1 C 0.8484(3) 1.1184(5) 0.8716(2) 0.0351(19) Uani 1 1 d G . .
C3A2 C 0.9302(4) 1.0420(4) 0.8803(2) 0.041(2) Uani 1 1 d G . .
H3AA H 0.9173 0.9819 0.9111 0.049 Uiso 1 1 calc R . .
C3A3 C 1.0310(4) 1.0533(4) 0.8437(3) 0.042(2) Uani 1 1 d G . .
H3AB H 1.0870 1.0011 0.8496 0.051 Uiso 1 1 calc R . .
C3A4 C 1.0500(3) 1.1412(4) 0.7985(2) 0.037(2) Uani 1 1 d G . .
C3A5 C 0.9681(4) 1.2177(4) 0.7899(2) 0.0362(19) Uani 1 1 d G . .
H3AC H 0.9811 1.2777 0.7590 0.043 Uiso 1 1 calc R . .
C3A6 C 0.8673(4) 1.2063(4) 0.8264(2) 0.038(2) Uani 1 1 d G . .
H3AD H 0.8114 1.2586 0.8205 0.045 Uiso 1 1 calc R . .
C4A1 C 0.7001(5) 0.9781(3) 0.9193(2) 0.0328(18) Uani 1 1 d G . .
C4A2 C 0.6657(4) 0.9193(4) 0.8539(2) 0.0357(19) Uani 1 1 d G . .
H4AA H 0.6644 0.9589 0.8115 0.043 Uiso 1 1 calc R . .
C4A3 C 0.6332(5) 0.8024(4) 0.8506(2) 0.043(2) Uani 1 1 d G . .
H4AB H 0.6097 0.7622 0.8060 0.052 Uiso 1 1 calc R . .
C4A4 C 0.6351(5) 0.7444(3) 0.9127(3) 0.054(2) Uani 1 1 d G . .
H4AC H 0.6128 0.6645 0.9105 0.065 Uiso 1 1 calc R . .
C4A5 C 0.6694(5) 0.8033(5) 0.9781(2) 0.054(3) Uani 1 1 d G . .
H4AD H 0.6707 0.7636 1.0205 0.065 Uiso 1 1 calc R . .
C4A6 C 0.7019(5) 0.9201(5) 0.98136(19) 0.051(2) Uani 1 1 d G . .
H4AE H 0.7254 0.9604 1.0260 0.061 Uiso 1 1 calc R . .
C5A1 C 0.7774(4) 1.1593(5) 0.99706(19) 0.0342(18) Uani 1 1 d G . .
C5A2 C 0.8937(4) 1.1891(5) 1.0205(3) 0.047(2) Uani 1 1 d G . .
H5AA H 0.9532 1.1764 0.9895 0.056 Uiso 1 1 calc R . .
C5A3 C 0.9228(4) 1.2374(5) 1.0893(3) 0.059(3) Uani 1 1 d G . .
H5AB H 1.0023 1.2578 1.1053 0.070 Uiso 1 1 calc R . .
C5A4 C 0.8357(5) 1.2560(5) 1.1347(2) 0.060(3) Uani 1 1 d G . .
H5AC H 0.8556 1.2891 1.1817 0.072 Uiso 1 1 calc R . .
C5A5 C 0.7194(5) 1.2263(5) 1.1112(2) 0.054(2) Uani 1 1 d G . .
H5AD H 0.6598 1.2390 1.1422 0.065 Uiso 1 1 calc R . .
C5A6 C 0.6903(3) 1.1779(5) 1.0424(3) 0.044(2) Uani 1 1 d G . .
H5AE H 0.6108 1.1576 1.0264 0.053 Uiso 1 1 calc R . .
C6A1 C 0.6391(3) 1.1771(4) 0.8918(2) 0.036(2) Uani 1 1 d G . .
C6A2 C 0.6591(3) 1.2953(4) 0.8978(2) 0.037(2) Uani 1 1 d G . .
H6AA H 0.7346 1.3320 0.9129 0.045 Uiso 1 1 calc R . .
C6A3 C 0.5688(4) 1.3598(3) 0.8817(2) 0.0347(19) Uani 1 1 d G . .
H6AB H 0.5826 1.4406 0.8858 0.042 Uiso 1 1 calc R . .
C6A4 C 0.4584(3) 1.3061(4) 0.8596(2) 0.0340(19) Uani 1 1 d G . .
C6A5 C 0.4384(3) 1.1879(4) 0.8536(2) 0.0329(19) Uani 1 1 d G . .
H6AC H 0.3629 1.1512 0.8386 0.039 Uiso 1 1 calc R . .
C6A6 C 0.5287(4) 1.1234(3) 0.8697(2) 0.0327(18) Uani 1 1 d G . .
H6AD H 0.5150 1.0426 0.8656 0.039 Uiso 1 1 calc R . .
C7A1 C 0.7219(4) 1.8420(4) 0.5892(2) 0.0266(16) Uani 1 1 d G . .
C7A2 C 0.7224(4) 1.8861(4) 0.6593(2) 0.0351(19) Uani 1 1 d G . .
H7AA H 0.6692 1.8523 0.6904 0.042 Uiso 1 1 calc R . .
C7A3 C 0.8010(4) 1.9797(4) 0.68395(18) 0.043(2) Uani 1 1 d G . .
H7AB H 0.8014 2.0099 0.7319 0.051 Uiso 1 1 calc R . .
C7A4 C 0.8789(4) 2.0292(4) 0.6385(2) 0.041(2) Uani 1 1 d G . .
H7AC H 0.9325 2.0932 0.6553 0.049 Uiso 1 1 calc R . .
C7A5 C 0.8783(4) 1.9851(4) 0.5683(2) 0.037(2) Uani 1 1 d G . .
H7AD H 0.9315 2.0189 0.5372 0.044 Uiso 1 1 calc R . .
C7A6 C 0.7998(4) 1.8915(4) 0.54368(17) 0.0310(18) Uani 1 1 d G . .
H7AE H 0.7994 1.8613 0.4957 0.037 Uiso 1 1 calc R . .
C8A1 C 0.5441(4) 1.7543(4) 0.48047(19) 0.0289(17) Uani 1 1 d G . .
C8A2 C 0.5535(4) 1.7035(4) 0.4129(2) 0.0347(19) Uani 1 1 d G . .
H8AA H 0.6068 1.6490 0.4063 0.042 Uiso 1 1 calc R . .
C8A3 C 0.4848(4) 1.7325(4) 0.35501(18) 0.039(2) Uani 1 1 d G . .
H8AB H 0.4912 1.6978 0.3088 0.047 Uiso 1 1 calc R . .
C8A4 C 0.4067(4) 1.8123(5) 0.3647(2) 0.048(2) Uani 1 1 d G . .
H8AC H 0.3598 1.8322 0.3251 0.057 Uiso 1 1 calc R . .
C8A5 C 0.3974(4) 1.8631(4) 0.4323(3) 0.045(2) Uani 1 1 d G . .
H8AD H 0.3440 1.9177 0.4389 0.054 Uiso 1 1 calc R . .
C8A6 C 0.4661(4) 1.8341(4) 0.4902(2) 0.0326(18) Uani 1 1 d G . .
H8AE H 0.4597 1.8688 0.5363 0.039 Uiso 1 1 calc R . .
Cl50 Cl 0.8387(6) 1.5662(7) 0.9958(4) 0.103(2) Uiso 0.50 1 d PD . .
C500 C 0.9694(17) 1.530(3) 1.0297(8) 0.136(12) Uiso 0.50 1 d PD . .
H50A H 1.0195 1.5989 1.0498 0.163 Uiso 0.50 1 calc PR . .
H50B H 0.9562 1.4780 1.0686 0.163 Uiso 0.50 1 calc PR . .
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 C1 2.020(7) . ?
Au1 P1 2.2764(17) . ?
Au2 C7 2.009(7) . ?
Au2 P2 2.2794(17) . ?
P1 C1A1 1.814(4) . ?
P1 C2A1 1.818(4) . ?
P1 C10 1.818(8) . ?
P2 C7A1 1.807(4) . ?
P2 C8 1.815(8) . ?
P2 C8A1 1.832(4) . ?
O1 C3A4 1.390(6) . ?
O1 C3 1.466(10) . ?
O2 C6A4 1.386(6) . ?
O2 C5 1.427(9) . ?
C1 C2 1.161(9) . ?
C2 C3 1.486(10) . ?
C4 C5A1 1.552(8) . ?
C4 C4A1 1.565(9) . ?
C4 C6A1 1.582(8) . ?
C4 C3A1 1.588(8) . ?
C5 C6 1.492(10) . ?
C6 C7 1.177(9) . ?
C8 C9 1.541(10) . ?
C9 C11 1.501(11) . ?
C10 C11 1.542(9) . ?
C1A1 C1A2 1.3900 . ?
C1A1 C1A6 1.3900 . ?
C1A2 C1A3 1.3900 . ?
C1A3 C1A4 1.3900 . ?
C1A4 C1A5 1.3900 . ?
C1A5 C1A6 1.3900 . ?
C2A1 C2A2 1.3900 . ?
C2A1 C2A6 1.3900 . ?
C2A2 C2A3 1.3900 . ?
C2A3 C2A4 1.3900 . ?
C2A4 C2A5 1.3900 . ?
C2A5 C2A6 1.3900 . ?
C3A1 C3A2 1.3900 . ?
C3A1 C3A6 1.3900 . ?
C3A2 C3A3 1.3900 . ?
C3A3 C3A4 1.3900 . ?
C3A4 C3A5 1.3900 . ?
C3A5 C3A6 1.3900 . ?
C4A1 C4A2 1.3900 . ?
C4A1 C4A6 1.3900 . ?
C4A2 C4A3 1.3900 . ?
C4A3 C4A4 1.3900 . ?
C4A4 C4A5 1.3900 . ?
C4A5 C4A6 1.3900 . ?
C5A1 C5A2 1.3900 . ?
C5A1 C5A6 1.3900 . ?
C5A2 C5A3 1.3900 . ?
C5A3 C5A4 1.3900 . ?
C5A4 C5A5 1.3900 . ?
C5A5 C5A6 1.3900 . ?
C6A1 C6A2 1.3900 . ?
C6A1 C6A6 1.3900 . ?
C6A2 C6A3 1.3900 . ?
C6A3 C6A4 1.3900 . ?
C6A4 C6A5 1.3900 . ?
C6A5 C6A6 1.3900 . ?
C7A1 C7A2 1.3900 . ?
C7A1 C7A6 1.3900 . ?
C7A2 C7A3 1.3900 . ?
C7A3 C7A4 1.3900 . ?
C7A4 C7A5 1.3900 . ?
C7A5 C7A6 1.3900 . ?
C8A1 C8A2 1.3900 . ?
C8A1 C8A6 1.3900 . ?
C8A2 C8A3 1.3900 . ?
C8A3 C8A4 1.3900 . ?
C8A4 C8A5 1.3900 . ?
C8A5 C8A6 1.3900 . ?
Cl50 C500 1.714(13) . ?
C500 C500 1.538(19) 2_787 ?
