#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:40:54 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178880 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/09/4110951.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_4110951
loop_
_publ_author_name
'Andrea Deák'
'Tünde Megyes'
'Gábor Tárkányi'
'Péter Király'
'László Biczók'
'Gábor Pálinkás'
'Peter J. Stang'
_publ_contact_author_address
; Institute of Structural Chemistry,
  Chemical Research Center of the Hungarian Academy of Sciences,
  H-1525 Budapest,
  P.O.Box 17,
  Hungary
;
_publ_contact_author_email       deak@chemres.hu
_publ_contact_author_fax         00-36-1-438-4141/201
_publ_contact_author_name        'Andrea Deák'
_publ_contact_author_phone       00-36-1-438-1161/327
_publ_section_title
;
 Synthesis and Solution- and Solid-State Characterization of Gold(I) Rings
 with Short Au...Au Interactions. Spontaneous Resolution of a Gold(I)
 Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12668
_journal_page_last               12670
_journal_paper_doi               10.1021/ja064609x
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety
'C78 H64 Au2 O2 P4, 4(C H2 Cl2), H4 O2, 2(N O3), 2(H2 O)'
_chemical_formula_sum            'C82 H80 Au2 Cl8 N2 O12 P4'
_chemical_formula_weight         2086.89
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.486(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.183(7)
_cell_length_b                   18.296(4)
_cell_length_c                   18.923(4)
_cell_measurement_reflns_used    42549
_cell_measurement_temperature    134(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.12
_cell_volume                     8321(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999), PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      134(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'R Axis Rapid'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41413
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    3.917
_exptl_absorpt_correction_T_max  0.297
_exptl_absorpt_correction_T_min  0.168
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.209
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         7326
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0192P)²+61.9684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                6380
_reflns_number_total             7326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja064609xsi20060816_061828.cif
_cod_data_source_block           complex2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4110951
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.556941(7) 0.729343(9) 0.772510(9) 0.01786(6) Uani 1 1 d . . .
P1 P 0.55703(5) 0.81724(6) 0.68375(7) 0.0186(2) Uani 1 1 d . . .
P2 P 0.41462(5) 0.65973(6) 0.60876(7) 0.0181(2) Uani 1 1 d . . .
O1 O 0.43544(12) 0.80124(16) 0.55600(18) 0.0204(7) Uani 1 1 d . . .
C1 C 0.50451(19) 0.8888(2) 0.6390(3) 0.0214(10) Uani 1 1 d . . .
C2 C 0.5186(2) 0.9612(3) 0.6624(3) 0.0308(12) Uani 1 1 d . . .
H2 H 0.5549 0.9729 0.7070 0.040 Uiso 1 1 calc R . .
C3 C 0.4804(2) 1.0166(3) 0.6214(3) 0.0397(13) Uani 1 1 d . . .
H3 H 0.4898 1.0655 0.6407 0.052 Uiso 1 1 calc R . .
C4 C 0.4288(2) 1.0015(3) 0.5528(3) 0.0324(12) Uani 1 1 d . . .
H4 H 0.4038 1.0404 0.5236 0.042 Uiso 1 1 calc R . .
C5 C 0.41295(19) 0.9297(3) 0.5258(3) 0.0235(10) Uani 1 1 d . . .
C6 C 0.36002(19) 0.9094(3) 0.4441(3) 0.0244(10) Uani 1 1 d . . .
C7 C 0.33985(19) 0.8360(3) 0.4567(3) 0.0216(10) Uani 1 1 d . . .
C8 C 0.2840(2) 0.8150(3) 0.4136(3) 0.0287(11) Uani 1 1 d . . .
H8 H 0.2564 0.8484 0.3764 0.037 Uiso 1 1 calc R . .
C9 C 0.2681(2) 0.7462(3) 0.4243(3) 0.0292(11) Uani 1 1 d . . .
H9 H 0.2300 0.7326 0.3932 0.038 Uiso 1 1 calc R . .
C10 C 0.30734(18) 0.6972(3) 0.4798(3) 0.0225(10) Uani 1 1 d . . .
H10 H 0.2961 0.6501 0.4868 0.029 Uiso 1 1 calc R . .
C11 C 0.36323(19) 0.7170(2) 0.5254(3) 0.0212(10) Uani 1 1 d . . .
C12 C 0.37851(19) 0.7856(2) 0.5113(3) 0.0214(10) Uani 1 1 d . . .
C13 C 0.44975(19) 0.8741(2) 0.5731(3) 0.0203(9) Uani 1 1 d . . .
C14 C 0.3767(2) 0.8984(3) 0.3781(3) 0.0339(12) Uani 1 1 d . . .
H14A H 0.4035 0.8582 0.3953 0.047 Uiso 1 1 calc R . .
H14B H 0.3936 0.9434 0.3731 0.047 Uiso 1 1 calc R . .
H14C H 0.3435 0.8867 0.3245 0.047 Uiso 1 1 calc R . .
C15 C 0.3159(2) 0.9692(3) 0.4136(3) 0.0309(11) Uani 1 1 d . . .
H15A H 0.2831 0.9543 0.3609 0.043 Uiso 1 1 calc R . .
H15B H 0.3309 1.0147 0.4057 0.043 Uiso 1 1 calc R . .
H15C H 0.3052 0.9771 0.4547 0.043 Uiso 1 1 calc R . .
C1A C 0.62066(18) 0.8684(2) 0.7499(3) 0.0206(10) Uani 1 1 d . . .
C2A C 0.6534(2) 0.8949(3) 0.7203(3) 0.0296(11) Uani 1 1 d . . .
H2A H 0.6431 0.8855 0.6647 0.039 Uiso 1 1 calc R . .
C3A C 0.7011(2) 0.9351(3) 0.7720(3) 0.0347(12) Uani 1 1 d . . .
H3A H 0.7234 0.9529 0.7518 0.045 Uiso 1 1 calc R . .
C4A C 0.7160(2) 0.9493(3) 0.8533(3) 0.0314(12) Uani 1 1 d . . .
H4A H 0.7482 0.9776 0.8884 0.041 Uiso 1 1 calc R . .
C5A C 0.6841(2) 0.9223(3) 0.8824(3) 0.0348(12) Uani 1 1 d . . .
H5A H 0.6946 0.9314 0.9381 0.045 Uiso 1 1 calc R . .
C6A C 0.6367(2) 0.8818(3) 0.8312(3) 0.0290(11) Uani 1 1 d . . .
H6A H 0.6151 0.8632 0.8523 0.038 Uiso 1 1 calc R . .
C1B C 0.56548(18) 0.7852(2) 0.5999(3) 0.0217(10) Uani 1 1 d . . .
C2B C 0.6070(2) 0.7343(3) 0.6197(3) 0.0290(11) Uani 1 1 d . . .
H2B H 0.6265 0.7135 0.6736 0.038 Uiso 1 1 calc R . .
C3B C 0.6203(2) 0.7135(3) 0.5623(3) 0.0361(13) Uani 1 1 d . . .
H3B H 0.6497 0.6797 0.5772 0.047 Uiso 1 1 calc R . .
C4B C 0.5909(2) 0.7421(3) 0.4824(3) 0.0374(13) Uani 1 1 d . . .
H4B H 0.5998 0.7277 0.4425 0.049 Uiso 1 1 calc R . .
C5B C 0.5486(2) 0.7912(3) 0.4616(3) 0.0359(13) Uani 1 1 d . . .
H5B H 0.5276 0.8096 0.4066 0.047 Uiso 1 1 calc R . .
C6B C 0.5365(2) 0.8143(3) 0.5201(3) 0.0283(11) Uani 1 1 d . . .
H6B H 0.5084 0.8499 0.5058 0.037 Uiso 1 1 calc R . .
C1C C 0.37860(18) 0.5760(2) 0.6042(3) 0.0197(9) Uani 1 1 d . . .
C2C C 0.36544(19) 0.5249(3) 0.5417(3) 0.0253(10) Uani 1 1 d . . .
H2C H 0.3754 0.5340 0.5017 0.033 Uiso 1 1 calc R . .
C3C C 0.3380(2) 0.4613(3) 0.5382(3) 0.0319(12) Uani 1 1 d . . .
H3C H 0.3288 0.4267 0.4955 0.041 Uiso 1 1 calc R . .
C4C C 0.3238(2) 0.4479(3) 0.5969(3) 0.0342(12) Uani 1 1 d . . .
H4C H 0.3059 0.4035 0.5955 0.045 Uiso 1 1 calc R . .
C5C C 0.3357(2) 0.4994(3) 0.6578(3) 0.0315(12) Uani 1 1 d . . .
H5C H 0.3251 0.4907 0.6972 0.041 Uiso 1 1 calc R . .
C6C C 0.36276(19) 0.5627(3) 0.6612(3) 0.0246(10) Uani 1 1 d . . .
H6C H 0.3708 0.5978 0.7030 0.032 Uiso 1 1 calc R . .
C1D C 0.46472(18) 0.6311(2) 0.5812(3) 0.0211(10) Uani 1 1 d . . .
C2D C 0.5104(2) 0.5890(3) 0.6377(3) 0.0255(10) Uani 1 1 d . . .
H2D H 0.5163 0.5793 0.6911 0.033 Uiso 1 1 calc R . .
C3D C 0.5467(2) 0.5617(3) 0.6166(3) 0.0324(12) Uani 1 1 d . . .
H3D H 0.5777 0.5331 0.6551 0.042 Uiso 1 1 calc R . .
C4D C 0.5379(2) 0.5761(3) 0.5385(3) 0.0359(13) Uani 1 1 d . . .
H4D H 0.5631 0.5574 0.5238 0.047 Uiso 1 1 calc R . .
C5D C 0.4931(2) 0.6170(3) 0.4825(3) 0.0326(12) Uani 1 1 d . . .
H5D H 0.4873 0.6264 0.4291 0.042 Uiso 1 1 calc R . .
C6D C 0.4561(2) 0.6450(3) 0.5037(3) 0.0264(11) Uani 1 1 d . . .
H6D H 0.4252 0.6735 0.4649 0.034 Uiso 1 1 calc R . .
N1 N 0.29758(18) 0.5784(2) 0.8105(2) 0.0322(10) Uani 1 1 d . . .
O2 O 0.30707(17) 0.6122(2) 0.7618(2) 0.0446(10) Uani 1 1 d . . .
O3 O 0.32223(16) 0.5197(2) 0.8418(2) 0.0480(10) Uani 1 1 d . . .
O4 O 0.26342(18) 0.6030(2) 0.8274(3) 0.0493(10) Uani 1 1 d . . .
C1X C 0.7689(4) 0.7787(5) 0.7386(5) 0.047(2) Uani 0.701(9) 1 d P A 1
H1X1 H 0.7524 0.8008 0.7687 0.061 Uiso 0.701(9) 1 calc PR A 1
H1X2 H 0.7612 0.7255 0.7337 0.061 Uiso 0.701(9) 1 calc PR A 1
Cl1X Cl 0.84058(17) 0.7930(2) 0.79458(18) 0.0761(15) Uani 0.701(9) 1 d P A 1
Cl2X Cl 0.73811(15) 0.8170(3) 0.6397(2) 0.0680(13) Uani 0.701(9) 1 d P A 1
C1Y C 0.8168(12) 0.8368(14) 0.7834(14) 0.064(8) Uani 0.299(9) 1 d P A 2
H1Y1 H 0.8200 0.8888 0.7997 0.077 Uiso 0.299(9) 1 calc PR A 2
H1Y2 H 0.8126 0.8072 0.8236 0.077 Uiso 0.299(9) 1 calc PR A 2
Cl1Y Cl 0.8743(5) 0.8110(5) 0.7846(4) 0.080(4) Uani 0.299(9) 1 d P A 2
Cl2Y Cl 0.7554(5) 0.8240(7) 0.6781(9) 0.087(4) Uani 0.299(9) 1 d P A 2
C2S C 0.3393(3) 0.1421(4) 0.6570(4) 0.0624(19) Uani 1 1 d . . .
H2S1 H 0.3243 0.1042 0.6775 0.081 Uiso 1 1 calc R B 3
H2S2 H 0.3276 0.1905 0.6660 0.081 Uiso 1 1 calc R B 3
Cl3X Cl 0.4128(4) 0.1369(8) 0.7127(5) 0.096(3) Uani 0.61(2) 1 d P C 3
Cl4X Cl 0.3128(2) 0.1291(6) 0.5520(3) 0.071(2) Uani 0.61(2) 1 d P C 3
Cl3Y Cl 0.4031(8) 0.1159(8) 0.6962(13) 0.093(5) Uani 0.39(2) 1 d P C 4
Cl4Y Cl 0.3018(5) 0.1755(17) 0.5564(5) 0.108(7) Uani 0.39(2) 1 d P C 4
O1S O 0.5335(2) 0.5861(3) 0.2778(4) 0.119(3) Uani 1 1 d D . .
O2S O 0.5480(2) 0.6948(4) 0.2600(3) 0.099(2) Uani 1 1 d D . .
H2S H 0.5028 0.5723 0.2872 0.050 Uiso 1 1 d D . .
H1S H 0.5232 0.6321 0.2901 0.050 Uiso 1 1 d D . .
H3S H 0.5138 0.7120 0.2583 0.050 Uiso 1 1 d D . .
H4S H 0.5137 0.6908 0.2032 0.050 Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
P1 Au1 P2 160.79(4) . 2_656
P1 Au1 Au1 102.08(3) . 2_656
P2 Au1 Au1 93.13(3) 2_656 2_656
C1A P1 C1B 103.6(2) . .
C1A P1 C1 102.7(2) . .
C1B P1 C1 105.7(2) . .
C1A P1 Au1 103.34(14) . .
C1B P1 Au1 117.17(15) . .
C1 P1 Au1 121.72(15) . .
C1C P2 C11 105.9(2) . .
C1C P2 C1D 104.0(2) . .
C11 P2 C1D 107.7(2) . .
C1C P2 Au1 114.16(15) . 2_656
C11 P2 Au1 103.80(15) . 2_656
C1D P2 Au1 120.40(14) . 2_656
C13 O1 C12 116.2(3) . .
C2 C1 C13 117.5(4) . .
C2 C1 P1 120.7(4) . .
C13 C1 P1 121.4(3) . .
C3 C2 C1 120.8(5) . .
C3 C2 H2 119.6 . .
C1 C2 H2 119.6 . .
C4 C3 C2 120.6(5) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 120.8(5) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C13 C5 C4 117.6(4) . .
C13 C5 C6 118.5(4) . .
C4 C5 C6 123.7(4) . .
C7 C6 C15 113.2(4) . .
C7 C6 C5 107.6(3) . .
C15 C6 C5 112.3(4) . .
C7 C6 C14 107.7(4) . .
C15 C6 C14 108.5(4) . .
C5 C6 C14 107.3(4) . .
C12 C7 C8 117.2(4) . .
C12 C7 C6 119.3(4) . .
C8 C7 C6 123.4(4) . .
C9 C8 C7 121.1(4) . .
C9 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
C8 C9 C10 120.6(4) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C9 C10 C11 119.9(4) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C10 C11 C12 118.5(4) . .
C10 C11 P2 121.3(3) . .
C12 C11 P2 119.9(3) . .
C7 C12 C11 122.6(4) . .
C7 C12 O1 121.3(4) . .
C11 C12 O1 116.1(4) . .
O1 C13 C5 121.7(4) . .
O1 C13 C1 116.2(4) . .
C5 C13 C1 122.0(4) . .
C6 C14 H14A 109.5 . .
C6 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C6 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C6 C15 H15A 109.5 . .
C6 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C6 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C6A C1A C2A 119.1(4) . .
C6A C1A P1 119.4(4) . .
C2A C1A P1 121.6(3) . .
C3A C2A C1A 120.1(5) . .
C3A C2A H2A 119.9 . .
C1A C2A H2A 119.9 . .
C2A C3A C4A 120.0(5) . .
C2A C3A H3A 120.0 . .
C4A C3A H3A 120.0 . .
C5A C4A C3A 119.6(5) . .
C5A C4A H4A 120.2 . .
C3A C4A H4A 120.2 . .
C4A C5A C6A 120.6(5) . .
C4A C5A H5A 119.7 . .
C6A C5A H5A 119.7 . .
C1A C6A C5A 120.6(5) . .
C1A C6A H6A 119.7 . .
C5A C6A H6A 119.7 . .
C2B C1B C6B 119.0(4) . .
C2B C1B P1 117.2(3) . .
C6B C1B P1 123.5(4) . .
C3B C2B C1B 120.9(5) . .
C3B C2B H2B 119.6 . .
C1B C2B H2B 119.6 . .
C2B C3B C4B 120.0(5) . .
C2B C3B H3B 120.0 . .
C4B C3B H3B 120.0 . .
C5B C4B C3B 119.5(5) . .
C5B C4B H4B 120.3 . .
C3B C4B H4B 120.3 . .
C4B C5B C6B 120.6(5) . .
C4B C5B H5B 119.7 . .
C6B C5B H5B 119.7 . .
C5B C6B C1B 120.0(5) . .
C5B C6B H6B 120.0 . .
C1B C6B H6B 120.0 . .
C6C C1C C2C 119.3(4) . .
C6C C1C P2 120.7(3) . .
C2C C1C P2 120.0(3) . .
C3C C2C C1C 119.9(5) . .
C3C C2C H2C 120.0 . .
C1C C2C H2C 120.0 . .
C2C C3C C4C 120.0(5) . .
C2C C3C H3C 120.0 . .
C4C C3C H3C 120.0 . .
C3C C4C C5C 120.1(5) . .
C3C C4C H4C 120.0 . .
C5C C4C H4C 120.0 . .
C6C C5C C4C 120.0(5) . .
C6C C5C H5C 120.0 . .
C4C C5C H5C 120.0 . .
C5C C6C C1C 120.6(4) . .
C5C C6C H6C 119.7 . .
C1C C6C H6C 119.7 . .
C6D C1D C2D 119.7(4) . .
C6D C1D P2 121.3(4) . .
C2D C1D P2 118.8(3) . .
C3D C2D C1D 120.4(4) . .
C3D C2D H2D 119.8 . .
C1D C2D H2D 119.8 . .
C2D C3D C4D 119.6(5) . .
C2D C3D H3D 120.2 . .
C4D C3D H3D 120.2 . .
C5D C4D C3D 120.5(5) . .
C5D C4D H4D 119.8 . .
C3D C4D H4D 119.8 . .
C4D C5D C6D 120.1(5) . .
C4D C5D H5D 119.9 . .
C6D C5D H5D 119.9 . .
C1D C6D C5D 119.7(5) . .
C1D C6D H6D 120.1 . .
C5D C6D H6D 120.1 . .
O4 N1 O3 120.2(4) . .
O4 N1 O2 120.1(5) . .
O3 N1 O2 119.7(5) . .
Cl1X C1X Cl2X 111.1(5) . .
Cl1X C1X H1X1 109.4 . .
Cl2X C1X H1X1 109.4 . .
Cl1X C1X H1X2 109.4 . .
Cl2X C1X H1X2 109.4 . .
H1X1 C1X H1X2 108.0 . .
Cl1Y C1Y Cl2Y 109.5(12) . .
Cl1Y C1Y H1Y1 109.8 . .
Cl2Y C1Y H1Y1 109.8 . .
Cl1Y C1Y H1Y2 109.8 . .
Cl2Y C1Y H1Y2 109.8 . .
H1Y1 C1Y H1Y2 108.2 . .
Cl3Y C2S Cl4X 101.2(7) . .
Cl3Y C2S Cl4Y 120.1(8) . .
Cl4X C2S Cl3X 110.1(5) . .
Cl4Y C2S Cl3X 121.7(7) . .
Cl3Y C2S H2S1 102.3 . .
Cl4X C2S H2S1 109.6 . .
Cl4Y C2S H2S1 122.3 . .
Cl3X C2S H2S1 109.6 . .
Cl3Y C2S H2S2 125.1 . .
Cl4X C2S H2S2 109.6 . .
Cl4Y C2S H2S2 78.8 . .
Cl3X C2S H2S2 109.6 . .
H2S1 C2S H2S2 108.1 . .
O1S O1S H1S 75.9 2_655 .
H2S O1S H1S 77.2 . .
H3S O2S H4S 67.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.3264(12) .
Au1 P2 2.3306(12) 2_656
Au1 Au1 2.8585(9) 2_656
P1 C1A 1.820(5) .
P1 C1B 1.820(5) .
P1 C1 1.821(5) .
P2 C1C 1.815(4) .
P2 C11 1.816(4) .
P2 C1D 1.819(5) .
P2 Au1 2.3306(12) 2_656
O1 C13 1.381(5) .
O1 C12 1.398(5) .
C1 C2 1.386(6) .
C1 C13 1.414(6) .
C2 C3 1.384(7) .
C2 H2 0.9500 .
C3 C4 1.380(7) .
C3 H3 0.9500 .
C4 C5 1.395(7) .
C4 H4 0.9500 .
C5 C13 1.393(6) .
C5 C6 1.531(6) .
C6 C7 1.524(6) .
C6 C15 1.526(6) .
C6 C14 1.559(7) .
C7 C12 1.390(6) .
C7 C8 1.397(7) .
C8 C9 1.385(7) .
C8 H8 0.9500 .
C9 C10 1.385(7) .
C9 H9 0.9500 .
C10 C11 1.392(6) .
C10 H10 0.9500 .
C11 C12 1.397(6) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C1A C6A 1.380(6) .
C1A C2A 1.393(7) .
C2A C3A 1.389(7) .
C2A H2A 0.9500 .
C3A C4A 1.391(7) .
C3A H3A 0.9500 .
C4A C5A 1.368(7) .
C4A H4A 0.9500 .
C5A C6A 1.386(7) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C1B C2B 1.384(7) .
C1B C6B 1.394(6) .
C2B C3B 1.376(7) .
C2B H2B 0.9500 .
C3B C4B 1.392(7) .
C3B H3B 0.9500 .
C4B C5B 1.375(8) .
C4B H4B 0.9500 .
C5B C6B 1.384(7) .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
C1C C6C 1.387(6) .
C1C C2C 1.397(6) .
C2C C3C 1.379(7) .
C2C H2C 0.9500 .
C3C C4C 1.384(7) .
C3C H3C 0.9500 .
C4C C5C 1.386(7) .
C4C H4C 0.9500 .
C5C C6C 1.370(7) .
C5C H5C 0.9500 .
C6C H6C 0.9500 .
C1D C6D 1.380(6) .
C1D C2D 1.398(6) .
C2D C3D 1.374(7) .
C2D H2D 0.9500 .
C3D C4D 1.390(7) .
C3D H3D 0.9500 .
C4D C5D 1.371(8) .
C4D H4D 0.9500 .
C5D C6D 1.395(7) .
C5D H5D 0.9500 .
C6D H6D 0.9500 .
N1 O4 1.246(6) .
N1 O3 1.247(6) .
N1 O2 1.250(5) .
C1X Cl1X 1.743(10) .
C1X Cl2X 1.746(8) .
C1X H1X1 0.9900 .
C1X H1X2 0.9900 .
C1Y Cl1Y 1.68(3) .
C1Y Cl2Y 1.85(3) .
C1Y H1Y1 0.9900 .
C1Y H1Y2 0.9900 .
C2S Cl3Y 1.619(19) .
C2S Cl4X 1.736(8) .
C2S Cl4Y 1.736(12) .
C2S Cl3X 1.769(12) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
O1S O1S 1.614(9) 2_655
O1S H2S 1.0035 .
O1S H1S 0.9572 .
O2S H3S 0.9996 .
O2S H4S 1.0050 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
P2 Au1 P1 C1A -3.7(2) 2_656
Au1 Au1 P1 C1A 137.91(15) 2_656
P2 Au1 P1 C1B 109.4(2) 2_656
Au1 Au1 P1 C1B -108.94(16) 2_656
P2 Au1 P1 C1 -118.0(2) 2_656
Au1 Au1 P1 C1 23.58(18) 2_656
C1A P1 C1 C2 -3.0(4) .
C1B P1 C1 C2 -111.3(4) .
Au1 P1 C1 C2 111.6(4) .
C1A P1 C1 C13 169.7(4) .
C1B P1 C1 C13 61.5(4) .
Au1 P1 C1 C13 -75.6(4) .
C13 C1 C2 C3 -0.9(7) .
P1 C1 C2 C3 172.1(4) .
C1 C2 C3 C4 -4.6(9) .
C2 C3 C4 C5 3.4(9) .
C3 C4 C5 C13 3.3(8) .
C3 C4 C5 C6 -171.4(5) .
C13 C5 C6 C7 36.5(6) .
C4 C5 C6 C7 -148.9(5) .
C13 C5 C6 C15 161.6(4) .
C4 C5 C6 C15 -23.7(6) .
C13 C5 C6 C14 -79.2(5) .
C4 C5 C6 C14 95.5(5) .
C15 C6 C7 C12 -156.0(4) .
C5 C6 C7 C12 -31.4(6) .
C14 C6 C7 C12 84.0(5) .
C15 C6 C7 C8 26.4(6) .
C5 C6 C7 C8 151.0(4) .
C14 C6 C7 C8 -93.6(5) .
C12 C7 C8 C9 -0.9(7) .
C6 C7 C8 C9 176.7(4) .
C7 C8 C9 C10 1.7(7) .
C8 C9 C10 C11 0.0(7) .
C9 C10 C11 C12 -2.5(7) .
C9 C10 C11 P2 171.4(4) .
C1C P2 C11 C10 7.5(4) .
C1D P2 C11 C10 118.3(4) .
Au1 P2 C11 C10 -113.0(4) 2_656
C1C P2 C11 C12 -178.7(4) .
C1D P2 C11 C12 -67.9(4) .
Au1 P2 C11 C12 60.8(4) 2_656
C8 C7 C12 C11 -1.6(7) .
C6 C7 C12 C11 -179.4(4) .
C8 C7 C12 O1 178.9(4) .
C6 C7 C12 O1 1.1(6) .
C10 C11 C12 C7 3.3(7) .
P2 C11 C12 C7 -170.7(3) .
C10 C11 C12 O1 -177.2(4) .
P2 C11 C12 O1 8.9(5) .
C13 O1 C12 C7 27.8(6) .
C13 O1 C12 C11 -151.7(4) .
C12 O1 C13 C5 -22.3(6) .
C12 O1 C13 C1 160.1(4) .
C4 C5 C13 O1 173.5(4) .
C6 C5 C13 O1 -11.5(6) .
C4 C5 C13 C1 -9.0(7) .
C6 C5 C13 C1 166.0(4) .
C2 C1 C13 O1 -174.5(4) .
P1 C1 C13 O1 12.5(5) .
C2 C1 C13 C5 7.9(7) .
P1 C1 C13 C5 -165.1(4) .
C1B P1 C1A C6A -160.4(4) .
C1 P1 C1A C6A 89.7(4) .
Au1 P1 C1A C6A -37.7(4) .
C1B P1 C1A C2A 20.2(4) .
C1 P1 C1A C2A -89.7(4) .
Au1 P1 C1A C2A 142.9(4) .
C6A C1A C2A C3A -0.8(7) .
P1 C1A C2A C3A 178.6(4) .
C1A C2A C3A C4A -0.4(8) .
C2A C3A C4A C5A 1.2(8) .
C3A C4A C5A C6A -0.9(8) .
C2A C1A C6A C5A 1.2(7) .
P1 C1A C6A C5A -178.2(4) .
C4A C5A C6A C1A -0.3(8) .
C1A P1 C1B C2B 67.0(4) .
C1 P1 C1B C2B 174.6(4) .
Au1 P1 C1B C2B -46.0(4) .
C1A P1 C1B C6B -106.4(4) .
C1 P1 C1B C6B 1.2(5) .
Au1 P1 C1B C6B 140.6(4) .
C6B C1B C2B C3B 1.2(7) .
P1 C1B C2B C3B -172.6(4) .
C1B C2B C3B C4B -1.9(8) .
C2B C3B C4B C5B 0.3(8) .
C3B C4B C5B C6B 2.1(8) .
C4B C5B C6B C1B -2.8(8) .
C2B C1B C6B C5B 1.2(7) .
P1 C1B C6B C5B 174.5(4) .
C11 P2 C1C C6C -104.2(4) .
C1D P2 C1C C6C 142.5(4) .
Au1 P2 C1C C6C 9.4(4) 2_656
C11 P2 C1C C2C 74.4(4) .
C1D P2 C1C C2C -39.0(4) .
Au1 P2 C1C C2C -172.1(3) 2_656
C6C C1C C2C C3C -1.3(7) .
P2 C1C C2C C3C -179.9(4) .
C1C C2C C3C C4C -0.4(7) .
C2C C3C C4C C5C 2.0(8) .
C3C C4C C5C C6C -1.7(8) .
C4C C5C C6C C1C -0.1(7) .
C2C C1C C6C C5C 1.6(7) .
P2 C1C C6C C5C -179.8(4) .
C1C P2 C1D C6D 103.7(4) .
C11 P2 C1D C6D -8.3(4) .
Au1 P2 C1D C6D -126.9(3) 2_656
C1C P2 C1D C2D -71.0(4) .
C11 P2 C1D C2D 177.0(4) .
Au1 P2 C1D C2D 58.4(4) 2_656
C6D C1D C2D C3D 0.2(7) .
P2 C1D C2D C3D 175.0(4) .
C1D C2D C3D C4D 0.0(7) .
C2D C3D C4D C5D -0.3(8) .
C3D C4D C5D C6D 0.4(8) .
C2D C1D C6D C5D -0.1(7) .
P2 C1D C6D C5D -174.8(4) .
C4D C5D C6D C1D -0.2(7) .
