#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/14/7051447.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_7051447
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              777
_journal_page_last               783
_journal_paper_doi               10.1039/a902738f
_journal_volume                  23
_journal_year                    1999
_chemical_formula_analytical     'C42 H36 Au N2 O P3 S'
_chemical_formula_moiety         'C42 H36 Au N2 O P3 S'
_chemical_formula_structural     'C42 H36 Au N2 O P3 S'
_chemical_formula_sum            'C42 H36 Au N2 O P3 S'
_chemical_formula_weight         906.66
_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                91.8030(10)
_cell_angle_beta                 95.2790(10)
_cell_angle_gamma                104.4790(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0446(3)
_cell_length_b                   11.5989(3)
_cell_length_c                   19.1145(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1930.24(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.560
_refine_ls_R_factor_obs          0.0413
_refine_ls_wR_factor_obs         0.1006
_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_database_code               7051447
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Au1 Au 0.66251(3) 0.64843(2) 0.701461(14) 0.0417(2) Uani 1 d . .
P1 P 0.7643(2) 0.8018(2) 0.63385(9) 0.0373(4) Uani 1 d . .
C1 C 0.6484(8) 0.7880(7) 0.5485(4) 0.042(2) Uani 1 d . .
C2 C 0.5555(9) 0.6786(7) 0.5238(4) 0.052(2) Uani 1 d . .
H2A H 0.5508(9) 0.6125(7) 0.5506(4) 0.063 Uiso 1 calc R .
C3 C 0.4685(10) 0.6666(9) 0.4587(4) 0.065(2) Uani 1 d . .
H3A H 0.4066(10) 0.5921(9) 0.4425(4) 0.078 Uiso 1 calc R .
C4 C 0.4724(11) 0.7609(10) 0.4189(5) 0.068(3) Uani 1 d . .
H4A H 0.4138(11) 0.7514(10) 0.3755(5) 0.082 Uiso 1 calc R .
C5 C 0.5629(12) 0.8710(10) 0.4426(5) 0.076(3) Uani 1 d . .
H5A H 0.5643(12) 0.9357(10) 0.4150(5) 0.091 Uiso 1 calc R .
C6 C 0.6535(10) 0.8882(8) 0.5074(4) 0.059(2) Uani 1 d . .
H6A H 0.7150(10) 0.9632(8) 0.5229(4) 0.070 Uiso 1 calc R .
C7 C 0.7786(8) 0.9521(7) 0.6703(4) 0.042(2) Uani 1 d . .
C8 C 0.6592(9) 0.9732(8) 0.7055(4) 0.055(2) Uani 1 d . .
H8A H 0.5729(9) 0.9117(8) 0.7101(4) 0.066 Uiso 1 calc R .
C9 C 0.6706(12) 1.0898(9) 0.7342(4) 0.066(2) Uani 1 d . .
H9A H 0.5924(12) 1.1042(9) 0.7588(4) 0.080 Uiso 1 calc R .
C10 C 0.7960(12) 1.1812(8) 0.7260(4) 0.066(2) Uani 1 d . .
H10A H 0.8015(12) 1.2575(8) 0.7445(4) 0.079 Uiso 1 calc R .
C11 C 0.9139(11) 1.1611(8) 0.6906(5) 0.067(2) Uani 1 d . .
H11A H 0.9982(11) 1.2237(8) 0.6848(5) 0.081 Uiso 1 calc R .
C12 C 0.9068(10) 1.0478(8) 0.6636(5) 0.059(2) Uani 1 d . .
H12A H 0.9878(10) 1.0345(8) 0.6407(5) 0.071 Uiso 1 calc R .
C13 C 0.9561(8) 0.7986(6) 0.6136(4) 0.039(2) Uani 1 d . .
C14 C 1.0708(8) 0.7922(6) 0.6688(4) 0.042(2) Uani 1 d . .
N14 N 1.0482(8) 0.7921(6) 0.7390(3) 0.056(2) Uani 1 d D .
H14A H 1.1333(60) 0.7815(74) 0.7717(34) 0.069(25) Uiso 1 d D .
H14B H 0.9486(52) 0.7840(92) 0.7573(46) 0.095(34) Uiso 1 d D .
C15 C 1.2166(8) 0.7892(7) 0.6501(4) 0.053(2) Uani 1 d . .
H15A H 1.2932(8) 0.7851(7) 0.6852(4) 0.064 Uiso 1 calc R .
C16 C 1.2487(9) 0.7922(8) 0.5809(5) 0.062(2) Uani 1 d . .
H16A H 1.3464(9) 0.7907(8) 0.5701(5) 0.074 Uiso 1 calc R .
C17 C 1.1369(9) 0.7974(8) 0.5278(4) 0.058(2) Uani 1 d . .
H17A H 1.1588(9) 0.7990(8) 0.4811(4) 0.070 Uiso 1 calc R .
C18 C 0.9924(8) 0.8001(7) 0.5444(4) 0.049(2) Uani 1 d . .
H18A H 0.9172(8) 0.8031(7) 0.5083(4) 0.059 Uiso 1 calc R .
S2 S 0.5895(2) 0.4712(2) 0.75704(10) 0.0496(5) Uani 1 d . .
P2 P 0.3749(2) 0.4587(2) 0.78967(9) 0.0395(4) Uani 1 d . .
N2 N 0.3581(8) 0.5409(6) 0.8544(3) 0.050(2) Uani 1 d . .
P3 P 0.4006(2) 0.6839(2) 0.86844(10) 0.0488(5) Uani 1 d . .
O3 O 0.3450(7) 0.7598(5) 0.8145(3) 0.067(2) Uani 1 d . .
C19 C 0.2395(8) 0.4673(6) 0.7143(4) 0.041(2) Uani 1 d . .
C20 C 0.1005(9) 0.4908(7) 0.7277(4) 0.052(2) Uani 1 d . .
H20A H 0.0803(9) 0.5060(7) 0.7734(4) 0.062 Uiso 1 calc R .
C21 C -0.0085(10) 0.4909(8) 0.6701(5) 0.065(2) Uani 1 d . .
H21A H -0.1008(10) 0.5075(8) 0.6787(5) 0.078 Uiso 1 calc R .
C22 C 0.0159(11) 0.4676(8) 0.6026(5) 0.067(3) Uani 1 d . .
H22A H -0.0592(11) 0.4663(8) 0.5658(5) 0.080 Uiso 1 calc R .
C23 C 0.1577(11) 0.4455(9) 0.5897(5) 0.070(3) Uani 1 d . .
H23A H 0.1774(11) 0.4311(9) 0.5438(5) 0.084 Uiso 1 calc R .
C24 C 0.2675(9) 0.4452(7) 0.6451(4) 0.052(2) Uani 1 d . .
H24A H 0.3605(9) 0.4302(7) 0.6361(4) 0.063 Uiso 1 calc R .
C25 C 0.3220(8) 0.3043(7) 0.8147(4) 0.046(2) Uani 1 d . .
C26 C 0.3007(13) 0.2771(9) 0.8824(5) 0.085(3) Uani 1 d . .
H26A H 0.3090(13) 0.3377(9) 0.9168(5) 0.102 Uiso 1 calc R .
C27 C 0.2661(18) 0.1574(12) 0.9004(7) 0.124(5) Uani 1 d . .
H27A H 0.2511(18) 0.1387(12) 0.9466(7) 0.149 Uiso 1 calc R .
C28 C 0.2545(13) 0.0681(9) 0.8498(7) 0.089(3) Uani 1 d . .
H28A H 0.2323(13) -0.0108(9) 0.8623(7) 0.107 Uiso 1 calc R .
C29 C 0.2748(11) 0.0926(8) 0.7822(6) 0.075(3) Uani 1 d . .
H29A H 0.2653(11) 0.0313(8) 0.7481(6) 0.090 Uiso 1 calc R .
C30 C 0.3105(10) 0.2120(7) 0.7642(5) 0.062(2) Uani 1 d . .
H30A H 0.3266(10) 0.2300(7) 0.7180(5) 0.075 Uiso 1 calc R .
C31 C 0.3292(10) 0.7072(8) 0.9518(4) 0.059(2) Uani 1 d . .
C32 C 0.2516(14) 0.6132(11) 0.9877(5) 0.091(3) Uani 1 d . .
H32A H 0.2354(14) 0.5350(11) 0.9699(5) 0.110 Uiso 1 calc R .
C33 C 0.1968(18) 0.6384(15) 1.0526(6) 0.124(5) Uani 1 d . .
H33A H 0.1473(18) 0.5758(15) 1.0781(6) 0.148 Uiso 1 calc R .
C34 C 0.2159(20) 0.7521(20) 1.0775(7) 0.140(7) Uani 1 d . .
H34A H 0.1751(20) 0.7674(20) 1.1187(7) 0.168 Uiso 1 calc R .
C35 C 0.2962(17) 0.8457(15) 1.0418(8) 0.130(6) Uani 1 d . .
H35A H 0.3133(17) 0.9237(15) 1.0601(8) 0.156 Uiso 1 calc R .
C36 C 0.3500(15) 0.8235(11) 0.9799(6) 0.103(4) Uani 1 d . .
H36A H 0.4018(15) 0.8871(11) 0.9558(6) 0.124 Uiso 1 calc R .
C37 C 0.6098(9) 0.7370(7) 0.8860(4) 0.051(2) Uani 1 d . .
C38 C 0.6957(10) 0.6656(10) 0.9199(5) 0.071(3) Uani 1 d . .
H38A H 0.6471(10) 0.5906(10) 0.9338(5) 0.085 Uiso 1 calc R .
C39 C 0.8542(13) 0.7082(12) 0.9323(6) 0.097(4) Uani 1 d . .
H39A H 0.9118(13) 0.6610(12) 0.9543(6) 0.116 Uiso 1 calc R .
C40 C 0.9271(13) 0.8202(13) 0.9123(6) 0.101(4) Uani 1 d . .
H40A H 1.0331(13) 0.8485(13) 0.9215(6) 0.121 Uiso 1 calc R .
C41 C 0.8431(13) 0.8892(12) 0.8790(6) 0.098(4) Uani 1 d . .
H41A H 0.8920(13) 0.9639(12) 0.8649(6) 0.117 Uiso 1 calc R .
C42 C 0.6825(11) 0.8469(8) 0.8662(4) 0.064(2) Uani 1 d . .
H42A H 0.6255(11) 0.8943(8) 0.8440(4) 0.077 Uiso 1 calc R .
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 P1 2.286(2) . ?
Au1 S2 2.319(2) . ?
P1 C13 1.821(7) . ?
P1 C7 1.827(7) . ?
P1 C1 1.836(7) . ?
C1 C2 1.377(11) . ?
C1 C6 1.418(10) . ?
C2 C3 1.392(11) . ?
C3 C4 1.348(13) . ?
C4 C5 1.370(13) . ?
C5 C6 1.399(12) . ?
C7 C8 1.390(10) . ?
C7 C12 1.409(11) . ?
C8 C9 1.419(12) . ?
C9 C10 1.370(13) . ?
C10 C11 1.378(13) . ?
C11 C12 1.380(12) . ?
C13 C18 1.392(10) . ?
C13 C14 1.428(9) . ?
C14 N14 1.374(10) . ?
C14 C15 1.406(10) . ?
C15 C16 1.379(11) . ?
C16 C17 1.380(11) . ?
C17 C18 1.381(10) . ?
S2 P2 2.065(3) . ?
P2 N2 1.579(6) . ?
P2 C25 1.826(8) . ?
P2 C19 1.826(7) . ?
N2 P3 1.615(7) . ?
P3 O3 1.507(5) . ?
P3 C31 1.811(9) . ?
P3 C37 1.833(8) . ?
C19 C20 1.395(10) . ?
C19 C24 1.398(10) . ?
C20 C21 1.408(11) . ?
C21 C22 1.359(13) . ?
C22 C23 1.410(13) . ?
C23 C24 1.383(11) . ?
C25 C26 1.362(12) . ?
C25 C30 1.395(11) . ?
C26 C27 1.41(2) . ?
C27 C28 1.37(2) . ?
C28 C29 1.351(14) . ?
C29 C30 1.403(12) . ?
C31 C32 1.380(14) . ?
C31 C36 1.398(14) . ?
C32 C33 1.426(14) . ?
C33 C34 1.35(2) . ?
C34 C35 1.38(2) . ?
C35 C36 1.36(2) . ?
C37 C42 1.362(12) . ?
C37 C38 1.404(11) . ?
C38 C39 1.389(14) . ?
C39 C40 1.39(2) . ?
C40 C41 1.37(2) . ?
C41 C42 1.408(14) . ?
