#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/43/4314355.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_4314355
loop_
_publ_author_name
'Dana J. Eisler'
'Richard J. Puddephatt'
_publ_section_title
;
 Structures and Conformational Dynamics of Gold(I) Halide Complexes of
 Resorcinarene Tetraphosphinite Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6352
_journal_page_last               6365
_journal_paper_doi               10.1021/ic034430c
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C142 H120 Au4 I4 O16.5 P4'
_chemical_formula_weight         3509.73
_chemical_name_systematic
; 
 ? 
;
_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'
_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                 98.8470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.71910(10)
_cell_length_b                   17.88400(10)
_cell_length_c                   35.1367(2)
_cell_measurement_temperature    200(2)
_cell_volume                     13485.58(13)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phiω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.081
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            190523
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    5.363
_exptl_absorpt_correction_T_max  0.5900
_exptl_absorpt_correction_T_min  0.2629
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6768
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.716
_refine_diff_density_min         -2.283
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1320
_refine_ls_number_reflns         30899
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0776P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                21797
_reflns_number_total             30899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034430csi20030423_013503_04.cif
_cod_data_source_block           7c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        13485.57(12)
_cod_original_formula_sum        'C142 H120 Au4 I4 O16.50 P4'
_cod_database_code               4314355
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 1.235275(13) 0.285181(18) 0.816431(8) 0.05172(8) Uani 1 1 d . . .
Au2 Au 1.385726(11) 0.283989(14) 0.840830(7) 0.03889(7) Uani 1 1 d . . .
Au3 Au 1.148772(14) -0.219649(19) 0.764966(9) 0.05964(9) Uani 1 1 d . C .
Au4 Au 1.293263(11) -0.169340(16) 0.730986(7) 0.04326(7) Uani 1 1 d . . .
I1 I 1.26314(3) 0.33110(5) 0.752070(16) 0.0851(2) Uani 1 1 d . . .
I2 I 1.36503(2) 0.41473(3) 0.865802(16) 0.06025(13) Uani 1 1 d . . .
I3 I 1.17286(3) -0.35010(4) 0.740318(19) 0.07826(17) Uani 1 1 d . . .
I4 I 1.21075(3) -0.16620(4) 0.670622(15) 0.07441(18) Uani 1 1 d . . .
P1 P 1.18844(7) 0.23927(11) 0.86398(5) 0.0409(4) Uani 1 1 d . . .
P2 P 1.42066(7) 0.17336(9) 0.82298(4) 0.0320(3) Uani 1 1 d . . .
P3 P 1.12047(8) -0.11313(13) 0.79123(5) 0.0526(5) Uani 1 1 d . . .
P4 P 1.37349(7) -0.17440(9) 0.77942(4) 0.0342(3) Uani 1 1 d . . .
O1A O 1.20199(17) 0.1510(2) 0.87491(11) 0.0377(9) Uani 1 1 d . . .
O2A O 1.41132(17) 0.1050(2) 0.85177(10) 0.0333(9) Uani 1 1 d . . .
O1B O 1.05098(19) -0.1199(3) 0.91861(17) 0.0622(14) Uani 1 1 d . . .
O3B O 0.9627(2) -0.1734(3) 0.91121(16) 0.0593(14) Uani 1 1 d . . .
O4B O 1.1062(2) 0.1337(3) 0.95954(18) 0.0631(15) Uani 1 1 d . . .
O6B O 1.0465(2) 0.2217(3) 0.9722(2) 0.088(2) Uani 1 1 d . . .
O1C O 1.36678(16) -0.1293(2) 0.81854(10) 0.0336(9) Uani 1 1 d . C .
O2C O 1.15172(18) -0.1021(3) 0.83613(11) 0.0474(12) Uani 1 1 d . C .
O1D O 1.57601(16) 0.0389(2) 0.91025(11) 0.0346(9) Uani 1 1 d . . .
O2D O 1.62616(18) 0.0088(3) 0.96920(13) 0.0479(11) Uani 1 1 d . . .
O3D O 1.66082(19) 0.0959(3) 0.93125(13) 0.0536(13) Uani 1 1 d . . .
O4D O 1.52657(17) -0.2189(2) 0.88450(11) 0.0328(8) Uani 1 1 d . C .
O5D O 1.5749(2) -0.2462(3) 0.94507(12) 0.0494(11) Uani 1 1 d . C .
O6D O 1.5664(2) -0.3289(2) 0.89583(12) 0.0412(10) Uani 1 1 d . C .
C1A C 1.2635(2) 0.1281(3) 0.88862(15) 0.0313(12) Uani 1 1 d . . .
C2A C 1.2796(2) 0.1083(3) 0.92720(15) 0.0301(11) Uani 1 1 d . . .
C3A C 1.3417(2) 0.0872(3) 0.93886(15) 0.0282(11) Uani 1 1 d . . .
H3AA H 1.3537 0.0711 0.9647 0.034 Uiso 1 1 calc R . .
C4A C 1.3866(2) 0.0886(3) 0.91471(14) 0.0255(10) Uani 1 1 d . C .
C5A C 1.3664(2) 0.1073(3) 0.87639(14) 0.0282(11) Uani 1 1 d . . .
C6A C 1.3057(2) 0.1261(3) 0.86272(15) 0.0327(12) Uani 1 1 d . . .
H6AA H 1.2930 0.1374 0.8363 0.039 Uiso 1 1 calc R . .
C7A C 1.2320(2) 0.1115(3) 0.95477(15) 0.0296(11) Uani 1 1 d . A .
H7AA H 1.2092 0.1598 0.9496 0.035 Uiso 1 1 calc R . .
C8A C 1.2631(2) 0.1140(4) 0.99718(15) 0.0351(13) Uani 1 1 d . . .
H8AA H 1.2974 0.1509 0.9999 0.042 Uiso 1 1 calc R . .
H8AB H 1.2815 0.0644 1.0044 0.042 Uiso 1 1 calc R . .
C9A C 1.2179(3) 0.1348(4) 1.02524(16) 0.0382(13) Uani 1 1 d . . .
H9AA H 1.1970 0.1826 1.0170 0.046 Uiso 1 1 calc R . .
H9AB H 1.1854 0.0957 1.0243 0.046 Uiso 1 1 calc R . .
C1A1 C 1.25152(19) 0.1425(2) 1.06648(9) 0.0404(14) Uani 1 1 d G . .
C1A2 C 1.2512(2) 0.0844(2) 1.09272(12) 0.0565(18) Uani 1 1 d G . .
H1AA H 1.2309 0.0387 1.0848 0.068 Uiso 1 1 calc R . .
C1A3 C 1.2805(2) 0.0932(3) 1.13049(11) 0.062(2) Uani 1 1 d G . .
H1AB H 1.2802 0.0535 1.1484 0.074 Uiso 1 1 calc R . .
C1A4 C 1.3102(2) 0.1601(3) 1.14203(9) 0.062(2) Uani 1 1 d G . .
H1AC H 1.3303 0.1661 1.1678 0.074 Uiso 1 1 calc R . .
C1A5 C 1.3106(2) 0.2182(2) 1.11579(12) 0.058(2) Uani 1 1 d G . .
H1AD H 1.3309 0.2639 1.1237 0.070 Uiso 1 1 calc R . .
C1A6 C 1.2812(2) 0.2094(2) 1.07802(11) 0.0508(17) Uani 1 1 d G . .
H1AE H 1.2815 0.2491 1.0601 0.061 Uiso 1 1 calc R . .
C2A1 C 1.10640(17) 0.2345(3) 0.85046(16) 0.0543(19) Uani 1 1 d G . .
C2A2 C 1.0719(2) 0.1712(3) 0.85630(17) 0.078(3) Uani 1 1 d G . .
H2AA H 1.0922 0.1282 0.8682 0.094 Uiso 1 1 calc R . .
C2A3 C 1.0078(2) 0.1708(4) 0.8448(2) 0.099(4) Uani 1 1 d G . .
H2AB H 0.9842 0.1275 0.8488 0.119 Uiso 1 1 calc R . .
C2A4 C 0.97809(18) 0.2337(5) 0.8274(2) 0.140(6) Uani 1 1 d G . .
H2AC H 0.9342 0.2334 0.8195 0.168 Uiso 1 1 calc R . .
C2A5 C 1.0126(3) 0.2970(5) 0.8216(3) 0.160(7) Uani 1 1 d G . .
H2AD H 0.9923 0.3400 0.8097 0.192 Uiso 1 1 calc R . .
C2A6 C 1.0767(3) 0.2974(3) 0.8331(2) 0.113(4) Uani 1 1 d G . .
H2AE H 1.1003 0.3407 0.8291 0.135 Uiso 1 1 calc R . .
C3A1 C 1.20356(18) 0.2874(3) 0.90955(10) 0.0430(15) Uani 1 1 d G . .
C3A2 C 1.26545(16) 0.3008(3) 0.92489(13) 0.0539(18) Uani 1 1 d G . .
H3AB H 1.2977 0.2876 0.9107 0.065 Uiso 1 1 calc R . .
C3A3 C 1.28021(16) 0.3334(3) 0.96103(14) 0.071(2) Uani 1 1 d G . .
H3AC H 1.3225 0.3426 0.9715 0.085 Uiso 1 1 calc R . .
C3A4 C 1.2331(2) 0.3527(3) 0.98185(12) 0.069(2) Uani 1 1 d G . .
H3AD H 1.2432 0.3750 1.0066 0.082 Uiso 1 1 calc R . .
C3A5 C 1.1712(2) 0.3393(3) 0.96651(13) 0.064(2) Uani 1 1 d G . .
H3AE H 1.1390 0.3525 0.9807 0.077 Uiso 1 1 calc R . .
C3A6 C 1.15642(14) 0.3066(3) 0.93037(13) 0.0496(16) Uani 1 1 d G . .
H3AF H 1.1141 0.2975 0.9199 0.060 Uiso 1 1 calc R . .
C4A1 C 1.50399(12) 0.1732(2) 0.82397(10) 0.0353(13) Uani 1 1 d G . .
C4A2 C 1.53159(16) 0.1349(2) 0.79658(10) 0.0415(14) Uani 1 1 d G . .
H4AA H 1.5065 0.1071 0.7770 0.050 Uiso 1 1 calc R . .
C4A3 C 1.59585(17) 0.1372(3) 0.79790(11) 0.0504(17) Uani 1 1 d G . .
H4AB H 1.6147 0.1111 0.7792 0.061 Uiso 1 1 calc R . .
C4A4 C 1.63251(12) 0.1778(3) 0.82660(13) 0.0520(18) Uani 1 1 d G . .
H4AC H 1.6764 0.1794 0.8275 0.062 Uiso 1 1 calc R . .
C4A5 C 1.60491(16) 0.2161(3) 0.85400(11) 0.0537(18) Uani 1 1 d G . .
H4AD H 1.6300 0.2439 0.8736 0.064 Uiso 1 1 calc R . .
C4A6 C 1.54065(17) 0.2138(2) 0.85268(10) 0.0432(15) Uani 1 1 d G . .
H4AE H 1.5218 0.2400 0.8714 0.052 Uiso 1 1 calc R . .
C5A1 C 1.3886(2) 0.1392(3) 0.77639(9) 0.0401(14) Uani 1 1 d G . .
C5A2 C 1.3893(2) 0.1859(2) 0.74484(13) 0.062(2) Uani 1 1 d G . .
H5AA H 1.4060 0.2349 0.7484 0.074 Uiso 1 1 calc R . .
C5A3 C 1.3654(3) 0.1608(3) 0.70806(10) 0.088(3) Uani 1 1 d G . .
H5AB H 1.3659 0.1927 0.6865 0.106 Uiso 1 1 calc R . .
C5A4 C 1.3410(3) 0.0891(4) 0.70285(11) 0.084(3) Uani 1 1 d G . .
H5AC H 1.3247 0.0720 0.6777 0.101 Uiso 1 1 calc R . .
C5A5 C 1.3403(3) 0.0424(3) 0.73440(16) 0.093(3) Uani 1 1 d G . .
H5AD H 1.3236 -0.0066 0.7308 0.111 Uiso 1 1 calc R . .
C5A6 C 1.3641(3) 0.0674(3) 0.77118(13) 0.066(2) Uani 1 1 d G . .
H5AE H 1.3637 0.0355 0.7927 0.079 Uiso 1 1 calc R . .
C1B C 1.0947(3) -0.0622(4) 0.92880(18) 0.0419(15) Uani 1 1 d . A .
C2B C 1.1556(2) -0.0789(4) 0.92486(16) 0.0347(13) Uani 1 1 d . . .
C3B C 1.1988(2) -0.0214(3) 0.93384(15) 0.0324(12) Uani 1 1 d . A .
H3BA H 1.2411 -0.0312 0.9316 0.039 Uiso 1 1 calc R . .
C4B C 1.1837(2) 0.0496(4) 0.94596(15) 0.0336(12) Uani 1 1 d . . .
C5B C 1.1213(3) 0.0617(4) 0.94903(18) 0.0390(14) Uani 1 1 d . A .
C6B C 1.0773(3) 0.0064(4) 0.9411(2) 0.0502(17) Uani 1 1 d . . .
H6BA H 1.0352 0.0155 0.9442 0.060 Uiso 1 1 calc R A .
C7B C 1.1735(2) -0.1559(3) 0.91083(16) 0.0329(12) Uani 1 1 d . A .
H7BA H 1.1361 -0.1751 0.8934 0.039 Uiso 1 1 calc R . .
C8B C 1.1883(3) -0.2139(4) 0.94382(18) 0.0393(14) Uani 1 1 d . . .
H8BA H 1.2062 -0.2590 0.9334 0.047 Uiso 1 1 calc R A .
H8BB H 1.2205 -0.1926 0.9639 0.047 Uiso 1 1 calc R . .
C9B C 1.1330(3) -0.2374(4) 0.9626(2) 0.0531(17) Uani 1 1 d . A .
H9BA H 1.0981 -0.2518 0.9424 0.064 Uiso 1 1 calc R . .
H9BB H 1.1192 -0.1945 0.9770 0.064 Uiso 1 1 calc R . .
C1B1 C 1.1494(3) -0.3032(3) 0.99019(13) 0.0536(18) Uani 1 1 d G . .
C1B2 C 1.1779(3) -0.2898(3) 1.02776(15) 0.072(2) Uani 1 1 d G A .
H1BA H 1.1867 -0.2399 1.0363 0.086 Uiso 1 1 calc R . .
C1B3 C 1.1934(3) -0.3492(4) 1.05288(13) 0.092(3) Uani 1 1 d G A .
H1BB H 1.2129 -0.3400 1.0786 0.111 Uiso 1 1 calc R . .
C1B4 C 1.1805(3) -0.4221(3) 1.04044(19) 0.093(3) Uani 1 1 d G A .
H1BC H 1.1911 -0.4627 1.0576 0.111 Uiso 1 1 calc R . .
C1B5 C 1.1520(3) -0.4356(2) 1.0029(2) 0.090(3) Uani 1 1 d G A .
H1BD H 1.1431 -0.4854 0.9944 0.108 Uiso 1 1 calc R . .
C1B6 C 1.1364(3) -0.3761(3) 0.97775(14) 0.072(2) Uani 1 1 d G A .
H1BE H 1.1170 -0.3853 0.9521 0.087 Uiso 1 1 calc R . .
C10B C 0.9919(6) -0.1092(8) 0.9097(4) 0.044(3) Uiso 0.50 1 d P A 1
O2B O 0.9692(5) -0.0497(7) 0.9011(3) 0.074(3) Uiso 0.50 1 d P A 1
C10B C 0.9985(6) -0.1230(8) 0.9298(4) 0.042(3) Uiso 0.50 1 d P A 2
O2B O 0.9918(5) -0.0979(7) 0.9616(3) 0.074(3) Uiso 0.50 1 d P A 2
C11B C 0.8973(4) -0.1751(7) 0.9122(5) 0.145(7) Uani 1 1 d . A .
H11X H 0.8760 -0.1376 0.8940 0.174 Uiso 1 1 calc R . .
H11Y H 0.8892 -0.1623 0.9384 0.174 Uiso 1 1 calc R . .
C2B1 C 0.8724(3) -0.2496(3) 0.9016(2) 0.073(3) Uani 1 1 d G . .
C2B2 C 0.8351(3) -0.2656(4) 0.86676(19) 0.083(3) Uani 1 1 d G A .
H2BA H 0.8263 -0.2277 0.8478 0.100 Uiso 1 1 calc R . .
C2B3 C 0.8109(3) -0.3370(5) 0.8597(2) 0.104(4) Uani 1 1 d G A .
H2BB H 0.7854 -0.3480 0.8359 0.125 Uiso 1 1 calc R . .
C2B4 C 0.8239(4) -0.3925(4) 0.8875(3) 0.114(5) Uani 1 1 d G A .
H2BC H 0.8073 -0.4413 0.8827 0.137 Uiso 1 1 calc R . .
C2B5 C 0.8612(4) -0.3765(4) 0.9223(3) 0.117(4) Uani 1 1 d G A .
H2BD H 0.8701 -0.4144 0.9413 0.141 Uiso 1 1 calc R . .
C2B6 C 0.8855(3) -0.3050(5) 0.92940(17) 0.105(4) Uani 1 1 d G A .
H2BE H 0.9110 -0.2941 0.9532 0.126 Uiso 1 1 calc R . .
C12B C 1.0559(6) 0.1477(8) 0.9751(4) 0.044(3) Uiso 0.50 1 d P B 1
O5B O 1.0317(4) 0.1101(6) 0.9929(3) 0.050(2) Uiso 0.50 1 d P B 1
C12B C 1.0535(6) 0.1648(8) 0.9592(4) 0.035(3) Uiso 0.50 1 d P B 2
O5B O 1.0119(6) 0.1446(8) 0.9319(4) 0.082(4) Uiso 0.50 1 d P B 2
C13B C 0.9883(3) 0.2558(5) 0.9762(3) 0.063(2) Uani 1 1 d . B .
H13A H 0.9864 0.2657 1.0038 0.076 Uiso 1 1 calc R . .
H13B H 0.9534 0.2221 0.9661 0.076 Uiso 1 1 calc R . .
C3B1 C 0.9831(3) 0.3272(3) 0.9542(2) 0.070(2) Uani 1 1 d G . .
C3B2 C 0.9554(4) 0.3271(5) 0.9158(2) 0.120(4) Uani 1 1 d G B .
H3BB H 0.9388 0.2821 0.9041 0.144 Uiso 1 1 calc R . .
C3B3 C 0.9520(5) 0.3929(6) 0.8945(2) 0.161(7) Uani 1 1 d G B .
H3BC H 0.9330 0.3929 0.8683 0.194 Uiso 1 1 calc R . .
C3B4 C 0.9762(4) 0.4589(5) 0.9117(3) 0.147(6) Uani 1 1 d G B .
H3BD H 0.9739 0.5038 0.8971 0.176 Uiso 1 1 calc R . .
C3B5 C 1.0039(4) 0.4589(3) 0.9501(3) 0.118(5) Uani 1 1 d G B .
H3BE H 1.0205 0.5040 0.9618 0.141 Uiso 1 1 calc R . .
C3B6 C 1.0074(3) 0.3931(4) 0.9713(2) 0.097(3) Uani 1 1 d G B .
H3BF H 1.0263 0.3932 0.9976 0.116 Uiso 1 1 calc R . .
C1C C 1.2122(2) -0.1229(4) 0.84887(16) 0.0362(13) Uani 1 1 d . . .
C2C C 1.2255(2) -0.1505(3) 0.88647(15) 0.0312(12) Uani 1 1 d . A .
C3C C 1.2860(2) -0.1728(3) 0.89934(15) 0.0306(12) Uani 1 1 d . . .
H3CA H 1.2956 -0.1907 0.9250 0.037 Uiso 1 1 calc R C .
C4C C 1.3342(2) -0.1706(3) 0.87715(14) 0.0277(11) Uani 1 1 d . C .
C5C C 1.3186(2) -0.1409(3) 0.84058(15) 0.0304(12) Uani 1 1 d . . .
C6C C 1.2590(3) -0.1164(4) 0.82645(16) 0.0372(13) Uani 1 1 d . C .
H6CA H 1.2502 -0.0951 0.8014 0.045 Uiso 1 1 calc R . .
C7C C 1.3998(2) -0.1995(3) 0.89036(15) 0.0283(11) Uani 1 1 d . . .
H7CA H 1.4123 -0.2261 0.8677 0.034 Uiso 1 1 calc R C .
C8C C 1.4032(3) -0.2582(3) 0.92257(15) 0.0326(12) Uani 1 1 d . C .
H8CA H 1.4474 -0.2678 0.9332 0.039 Uiso 1 1 calc R . .
H8CB H 1.3823 -0.2386 0.9436 0.039 Uiso 1 1 calc R . .
C9C C 1.3723(4) -0.3314(4) 0.9077(2) 0.0561(19) Uani 1 1 d . . .
H9CA H 1.3288 -0.3208 0.8958 0.067 Uiso 1 1 calc R C .
H9CB H 1.3945 -0.3515 0.8873 0.067 Uiso 1 1 calc R . .
C1C1 C 1.3715(2) -0.3901(3) 0.93789(13) 0.0431(14) Uani 1 1 d G C .
C1C2 C 1.4191(2) -0.4419(3) 0.94741(18) 0.080(3) Uani 1 1 d G . .
H1CA H 1.4543 -0.4412 0.9344 0.096 Uiso 1 1 calc R C .
C1C3 C 1.4151(3) -0.4946(3) 0.9760(2) 0.098(3) Uani 1 1 d G C .
H1CB H 1.4476 -0.5300 0.9825 0.117 Uiso 1 1 calc R . .
C1C4 C 1.3636(4) -0.4956(4) 0.99505(17) 0.099(4) Uani 1 1 d G . .
H1CC H 1.3609 -0.5317 1.0146 0.119 Uiso 1 1 calc R C .
C1C5 C 1.3160(3) -0.4438(4) 0.98552(18) 0.118(4) Uani 1 1 d G C .
H1CD H 1.2807 -0.4445 0.9985 0.141 Uiso 1 1 calc R . .
C1C6 C 1.3199(2) -0.3911(4) 0.95694(18) 0.082(3) Uani 1 1 d G . .
H1CE H 1.2874 -0.3557 0.9504 0.099 Uiso 1 1 calc R C .
C2C1 C 1.0391(4) -0.1039(7) 0.7964(4) 0.069(11) Uiso 0.60 1 d PG C 1
C2C2 C 0.9970(6) -0.1488(7) 0.7728(3) 0.089(5) Uiso 0.60 1 d PG C 1
H2CQ H 1.0117 -0.1856 0.7569 0.106 Uiso 0.60 1 calc PR C 1
C2C3 C 0.9334(6) -0.1400(8) 0.7726(4) 0.123(7) Uiso 0.60 1 d PG C 1
H2CR H 0.9046 -0.1707 0.7565 0.148 Uiso 0.60 1 calc PR C 1
C2C4 C 0.9118(4) -0.0862(9) 0.7959(4) 0.124(12) Uiso 0.60 1 d PG C 1
H2CS H 0.8683 -0.0801 0.7957 0.148 Uiso 0.60 1 calc PR C 1
C2C5 C 0.9539(6) -0.0413(7) 0.8194(4) 0.104(6) Uiso 0.60 1 d PG C 1
H2CT H 0.9391 -0.0045 0.8353 0.125 Uiso 0.60 1 calc PR C 1
C2C6 C 1.0175(5) -0.0501(6) 0.8197(3) 0.073(4) Uiso 0.60 1 d PG C 1
H2CU H 1.0463 -0.0195 0.8358 0.087 Uiso 0.60 1 calc PR C 1
C2C1 C 1.0406(6) -0.1088(11) 0.7935(5) 0.054(13) Uiso 0.40 1 d PG C 2
C2C2 C 1.0112(9) -0.0400(9) 0.7946(6) 0.098(8) Uiso 0.40 1 d PG C 2
H2CQ H 1.0349 0.0049 0.7959 0.118 Uiso 0.40 1 calc PR C 2
C2C3 C 0.9471(9) -0.0367(10) 0.7940(6) 0.128(12) Uiso 0.40 1 d PG C 2
H2CR H 0.9270 0.0103 0.7948 0.154 Uiso 0.40 1 calc PR C 2
C2C4 C 0.9124(7) -0.1023(14) 0.7922(6) 0.102(14) Uiso 0.40 1 d PG C 2
H2CS H 0.8686 -0.1001 0.7918 0.123 Uiso 0.40 1 calc PR C 2
C2C5 C 0.9418(8) -0.1711(11) 0.7911(6) 0.113(10) Uiso 0.40 1 d PG C 2
H2CT H 0.9181 -0.2159 0.7899 0.135 Uiso 0.40 1 calc PR C 2
C2C6 C 1.0059(9) -0.1744(9) 0.7918(6) 0.082(7) Uiso 0.40 1 d PG C 2
H2CU H 1.0260 -0.2214 0.7910 0.098 Uiso 0.40 1 calc PR C 2
C3C1 C 1.1389(3) -0.0272(3) 0.76974(14) 0.061(2) Uani 1 1 d G C .
C3C2 C 1.1572(3) 0.0360(4) 0.79154(12) 0.072(2) Uani 1 1 d G . .
H3CB H 1.1614 0.0340 0.8188 0.086 Uiso 1 1 calc R C .
C3C3 C 1.1693(3) 0.1023(3) 0.77341(18) 0.080(3) Uani 1 1 d G C .
H3CC H 1.1819 0.1456 0.7883 0.095 Uiso 1 1 calc R . .
C3C4 C 1.1632(5) 0.1053(3) 0.73347(19) 0.137(6) Uani 1 1 d G . .
H3CD H 1.1715 0.1506 0.7211 0.165 Uiso 1 1 calc R C .
C3C5 C 1.1449(5) 0.0420(4) 0.71167(12) 0.189(10) Uani 1 1 d G C .
H3CE H 1.1407 0.0441 0.6844 0.227 Uiso 1 1 calc R . .
C3C6 C 1.1327(4) -0.0242(3) 0.72980(14) 0.116(4) Uani 1 1 d G . .
H3CF H 1.1202 -0.0675 0.7149 0.139 Uiso 1 1 calc R C .
C4C1 C 1.44516(15) -0.1331(2) 0.77028(11) 0.0373(13) Uani 1 1 d G . .
C4C2 C 1.48184(18) -0.0904(3) 0.79807(9) 0.0440(15) Uani 1 1 d G . .
H4CA H 1.4672 -0.0784 0.8215 0.053 Uiso 1 1 calc R . .
C4C3 C 1.53987(17) -0.0651(3) 0.79162(12) 0.0562(18) Uani 1 1 d G . .
H4CB H 1.5649 -0.0359 0.8106 0.067 Uiso 1 1 calc R . .
C4C4 C 1.56122(16) -0.0825(3) 0.75737(14) 0.062(2) Uani 1 1 d G . .
H4CC H 1.6009 -0.0653 0.7530 0.074 Uiso 1 1 calc R . .
C4C5 C 1.5245(2) -0.1252(3) 0.72958(11) 0.064(2) Uani 1 1 d G . .
H4CD H 1.5391 -0.1371 0.7062 0.077 Uiso 1 1 calc R . .
C4C6 C 1.46651(19) -0.1505(3) 0.73603(10) 0.0486(16) Uani 1 1 d G . .
H4CE H 1.4414 -0.1797 0.7170 0.058 Uiso 1 1 calc R . .
C5C1 C 1.39314(17) -0.26983(18) 0.79275(12) 0.0383(13) Uani 1 1 d G . .
C5C2 C 1.45467(15) -0.2928(2) 0.80249(12) 0.0411(14) Uani 1 1 d G . .
H5CA H 1.4875 -0.2575 0.8034 0.049 Uiso 1 1 calc R . .
C5C3 C 1.46815(16) -0.3676(2) 0.81089(13) 0.0510(17) Uani 1 1 d G . .
H5CB H 1.5102 -0.3833 0.8175 0.061 Uiso 1 1 calc R . .
C5C4 C 1.4201(2) -0.41927(18) 0.80957(13) 0.0555(18) Uani 1 1 d G . .
H5CC H 1.4293 -0.4703 0.8153 0.067 Uiso 1 1 calc R . .
C5C5 C 1.35855(19) -0.3963(2) 0.79984(13) 0.0580(19) Uani 1 1 d G . .
H5CD H 1.3257 -0.4316 0.7989 0.070 Uiso 1 1 calc R . .
C5C6 C 1.34507(14) -0.3215(2) 0.79143(12) 0.0484(16) Uani 1 1 d G . .
H5CE H 1.3030 -0.3058 0.7848 0.058 Uiso 1 1 calc R . .
C1D C 1.5337(2) -0.0201(3) 0.91018(15) 0.0296(11) Uani 1 1 d . . .
C2D C 1.4729(2) -0.0054(3) 0.91591(14) 0.0274(11) Uani 1 1 d . C .
C3D C 1.4310(2) -0.0647(3) 0.91035(14) 0.0288(11) Uani 1 1 d . . .
H3DA H 1.3891 -0.0557 0.9138 0.035 Uiso 1 1 calc R C .
C4D C 1.4470(2) -0.1362(3) 0.90000(14) 0.0295(11) Uani 1 1 d . C .
C5D C 1.5093(2) -0.1480(3) 0.89685(15) 0.0309(11) Uani 1 1 d . . .
C6D C 1.5527(2) -0.0918(3) 0.90146(15) 0.0323(12) Uani 1 1 d . C .
H6DA H 1.5948 -0.1014 0.8988 0.039 Uiso 1 1 calc R . .
C7D C 1.4551(2) 0.0715(3) 0.92804(14) 0.0265(11) Uani 1 1 d . . .
H7DA H 1.4799 0.1084 0.9153 0.032 Uiso 1 1 calc R C .
C8D C 1.4746(2) 0.0802(3) 0.97190(14) 0.0329(12) Uani 1 1 d . C .
H8DA H 1.4489 0.0458 0.9850 0.040 Uiso 1 1 calc R . .
H8DB H 1.5185 0.0643 0.9787 0.040 Uiso 1 1 calc R . .
C9D C 1.4681(3) 0.1592(4) 0.98748(17) 0.0421(15) Uani 1 1 d . . .
H9DA H 1.4235 0.1736 0.9824 0.051 Uiso 1 1 calc R C .
H9DB H 1.4807 0.1583 1.0158 0.051 Uiso 1 1 calc R . .
C1D1 C 1.50549(18) 0.2188(2) 0.97094(12) 0.0411(14) Uani 1 1 d G C .
C1D2 C 1.57015(18) 0.2143(2) 0.97710(13) 0.0506(17) Uani 1 1 d G . .
H1DA H 1.5903 0.1725 0.9903 0.061 Uiso 1 1 calc R C .
C1D3 C 1.60532(16) 0.2709(3) 0.96393(16) 0.064(2) Uani 1 1 d G C .
H1DB H 1.6495 0.2679 0.9681 0.077 Uiso 1 1 calc R . .
C1D4 C 1.5758(2) 0.3321(3) 0.94460(16) 0.068(2) Uani 1 1 d G . .
H1DC H 1.5998 0.3708 0.9356 0.082 Uiso 1 1 calc R C .
C1D5 C 1.5112(3) 0.3365(2) 0.93845(15) 0.075(2) Uani 1 1 d G C .
H1DD H 1.4910 0.3783 0.9252 0.090 Uiso 1 1 calc R . .
C1D6 C 1.47599(17) 0.2799(3) 0.95162(15) 0.0561(18) Uani 1 1 d G . .
H1DE H 1.4318 0.2829 0.9474 0.067 Uiso 1 1 calc R C .
C10D C 1.6221(2) 0.0434(4) 0.94028(17) 0.0354(13) Uani 1 1 d . . .
C11D C 1.7145(3) 0.1125(5) 0.9604(2) 0.058(2) Uani 1 1 d . . .
H11C H 1.7159 0.0773 0.9823 0.069 Uiso 1 1 calc R . .
H11D H 1.7111 0.1640 0.9703 0.069 Uiso 1 1 calc R . .
C2D1 C 1.77279(15) 0.1053(3) 0.94282(12) 0.0433(15) Uani 1 1 d G . .
C2D2 C 1.82508(19) 0.0737(3) 0.96471(10) 0.0480(16) Uani 1 1 d G . .
H2DA H 1.8233 0.0572 0.9902 0.058 Uiso 1 1 calc R . .
C2D3 C 1.87993(17) 0.0661(3) 0.94925(14) 0.064(2) Uani 1 1 d G . .
H2DB H 1.9157 0.0445 0.9642 0.077 Uiso 1 1 calc R . .
C2D4 C 1.88251(19) 0.0901(4) 0.91191(15) 0.083(3) Uani 1 1 d G . .
H2DC H 1.9200 0.0849 0.9013 0.100 Uiso 1 1 calc R . .
C2D5 C 1.8302(2) 0.1217(4) 0.89002(11) 0.088(3) Uani 1 1 d G . .
H2DD H 1.8320 0.1381 0.8645 0.106 Uiso 1 1 calc R . .
C2D6 C 1.77537(19) 0.1293(3) 0.90548(12) 0.064(2) Uani 1 1 d G . .
H2DE H 1.7396 0.1509 0.8905 0.077 Uiso 1 1 calc R . .
C12D C 1.5578(3) -0.2623(4) 0.91243(18) 0.0379(13) Uani 1 1 d . . .
C13D C 1.5964(3) -0.3840(4) 0.92345(18) 0.0480(16) Uani 1 1 d . . .
H13C H 1.5690 -0.3960 0.9427 0.058 Uiso 1 1 calc R C .
H13D H 1.6363 -0.3641 0.9371 0.058 Uiso 1 1 calc R . .
C3D1 C 1.6076(2) -0.4522(2) 0.90089(12) 0.0436(15) Uani 1 1 d G C .
C3D2 C 1.66860(17) -0.4746(3) 0.89984(13) 0.0532(17) Uani 1 1 d G . .
H3DB H 1.7023 -0.4470 0.9135 0.064 Uiso 1 1 calc R C .
C3D3 C 1.68028(19) -0.5374(3) 0.87875(14) 0.062(2) Uani 1 1 d G C .
H3DC H 1.7220 -0.5527 0.8780 0.074 Uiso 1 1 calc R . .
C3D4 C 1.6310(3) -0.5778(2) 0.85871(14) 0.065(2) Uani 1 1 d G . .
H3DD H 1.6390 -0.6207 0.8443 0.078 Uiso 1 1 calc R C .
C3D5 C 1.5700(2) -0.5554(3) 0.85976(13) 0.066(2) Uani 1 1 d G C .
H3DE H 1.5363 -0.5830 0.8461 0.080 Uiso 1 1 calc R . .
C3D6 C 1.55829(16) -0.4926(3) 0.88085(14) 0.0574(18) Uani 1 1 d G . .
H3DF H 1.5166 -0.4773 0.8816 0.069 Uiso 1 1 calc R C .
O100 O 1.1919(11) -0.4904(11) 0.8328(5) 0.173(8) Uiso 0.50 1 d PD . .
C101 C 1.2195(7) -0.4315(9) 0.8528(5) 0.072(5) Uiso 0.50 1 d PD . .
H10A H 1.2224 -0.3884 0.8354 0.086 Uiso 0.50 1 calc PR . .
H10X H 1.2619 -0.4449 0.8654 0.086 Uiso 0.50 1 calc PR . .
C102 C 1.1778(10) -0.4121(9) 0.8830(5) 0.099(7) Uiso 0.50 1 d PD . .
H10B H 1.2000 -0.3825 0.9047 0.118 Uiso 0.50 1 calc PR . .
H10C H 1.1390 -0.3863 0.8717 0.118 Uiso 0.50 1 calc PR . .
C103 C 1.1669(10) -0.4899(10) 0.8939(5) 0.096(6) Uiso 0.50 1 d PD . .
H10D H 1.1973 -0.5054 0.9165 0.115 Uiso 0.50 1 calc PR . .
H10E H 1.1242 -0.4961 0.9001 0.115 Uiso 0.50 1 calc PR . .
C104 C 1.1749(10) -0.5324(9) 0.8606(6) 0.098(6) Uiso 0.50 1 d PD . .
H10F H 1.2069 -0.5713 0.8680 0.118 Uiso 0.50 1 calc PR . .
H10Y H 1.1353 -0.5580 0.8506 0.118 Uiso 0.50 1 calc PR . .
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'
H H 0.0000 0.0000 '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'
I I -0.4742 1.8119 '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'
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
_geom_angle_publ_flag
P1 Au1 I1 166.04(5) . . ?
P1 Au1 Au2 110.75(4) . . ?
I1 Au1 Au2 82.563(15) . . ?
P2 Au2 I2 170.36(4) . . ?
P2 Au2 Au1 107.57(4) . . ?
I2 Au2 Au1 82.067(15) . . ?
P3 Au3 I3 172.85(5) . . ?
P4 Au4 I4 173.52(4) . . ?
O1A P1 C2A1 98.8(2) . . ?
O1A P1 C3A1 104.4(2) . . ?
C2A1 P1 C3A1 107.4(2) . . ?
O1A P1 Au1 116.19(16) . . ?
C2A1 P1 Au1 111.7(2) . . ?
C3A1 P1 Au1 116.48(17) . . ?
O2A P2 C5A1 104.2(2) . . ?
O2A P2 C4A1 102.0(2) . . ?
C5A1 P2 C4A1 105.4(2) . . ?
O2A P2 Au2 114.27(15) . . ?
C5A1 P2 Au2 117.23(17) . . ?
C4A1 P2 Au2 112.19(15) . . ?
O2C P3 C2C1 102.6(6) . . ?
O2C P3 C3C1 102.6(3) . . ?
C2C1 P3 C3C1 105.6(6) . . ?
O2C P3 C2C1 99.2(4) . . ?
C2C1 P3 C2C1 4.1(9) . . ?
C3C1 P3 C2C1 104.5(5) . . ?
O2C P3 Au3 113.6(2) . . ?
C2C1 P3 Au3 113.1(7) . . ?
C3C1 P3 Au3 117.6(2) . . ?
C2C1 P3 Au3 116.8(4) . . ?
O1C P4 C4C1 98.06(19) . . ?
O1C P4 C5C1 107.4(2) . . ?
C4C1 P4 C5C1 105.0(2) . . ?
O1C P4 Au4 117.59(15) . . ?
C4C1 P4 Au4 116.18(15) . . ?
C5C1 P4 Au4 111.13(15) . . ?
C1A O1A P1 119.0(4) . . ?
C5A O2A P2 122.0(4) . . ?
C10B O1B C10B 33.8(7) . . ?
C10B O1B C1B 123.9(8) . . ?
C10B O1B C1B 124.0(8) . . ?
C10B O3B C10B 33.0(7) . . ?
C10B O3B C11B 121.5(9) . . ?
C10B O3B C11B 120.5(8) . . ?
C12B O4B C12B 28.2(7) . . ?
C12B O4B C5B 130.6(8) . . ?
C12B O4B C5B 122.0(8) . . ?
C12B O6B C12B 28.2(7) . . ?
C12B O6B C13B 126.7(9) . . ?
C12B O6B C13B 122.6(8) . . ?
C5C O1C P4 124.4(4) . . ?
C1C O2C P3 121.2(4) . . ?
C10D O1D C1D 117.2(4) . . ?
C10D O3D C11D 116.2(5) . . ?
C12D O4D C5D 114.9(4) . . ?
C12D O6D C13D 112.6(5) . . ?
C6A C1A C2A 122.6(5) . . ?
C6A C1A O1A 118.1(5) . . ?
C2A C1A O1A 119.3(4) . . ?
C1A C2A C3A 116.1(5) . . ?
C1A C2A C7A 121.1(5) . . ?
C3A C2A C7A 122.8(5) . . ?
C4A C3A C2A 123.6(5) . . ?
C3A C4A C5A 116.6(4) . . ?
C3A C4A C7D 123.7(4) . . ?
C5A C4A C7D 119.7(4) . . ?
C6A C5A C4A 122.8(5) . . ?
C6A C5A O2A 120.9(4) . . ?
C4A C5A O2A 116.3(4) . . ?
C5A C6A C1A 118.2(5) . . ?
C2A C7A C4B 110.9(5) . . ?
C2A C7A C8A 112.2(4) . . ?
C4B C7A C8A 113.8(5) . . ?
C7A C8A C9A 113.6(4) . . ?
C1A1 C9A C8A 111.8(4) . . ?
C1A2 C1A1 C1A6 120.0 . . ?
C1A2 C1A1 C9A 120.8(4) . . ?
C1A6 C1A1 C9A 119.2(4) . . ?
C1A1 C1A2 C1A3 120.0 . . ?
C1A4 C1A3 C1A2 120.0 . . ?
C1A5 C1A4 C1A3 120.0 . . ?
C1A4 C1A5 C1A6 120.0 . . ?
C1A5 C1A6 C1A1 120.0 . . ?
C2A2 C2A1 C2A6 120.0 . . ?
C2A2 C2A1 P1 122.8(3) . . ?
C2A6 C2A1 P1 117.2(3) . . ?
C2A3 C2A2 C2A1 120.0 . . ?
C2A2 C2A3 C2A4 120.0 . . ?
C2A3 C2A4 C2A5 120.0 . . ?
C2A6 C2A5 C2A4 120.0 . . ?
C2A5 C2A6 C2A1 120.0 . . ?
C3A2 C3A1 C3A6 120.0 . . ?
C3A2 C3A1 P1 117.4(2) . . ?
C3A6 C3A1 P1 122.5(2) . . ?
C3A1 C3A2 C3A3 120.0 . . ?
C3A4 C3A3 C3A2 120.0 . . ?
C3A5 C3A4 C3A3 120.0 . . ?
C3A4 C3A5 C3A6 120.0 . . ?
C3A5 C3A6 C3A1 120.0 . . ?
C4A2 C4A1 C4A6 120.0 . . ?
C4A2 C4A1 P2 121.7(2) . . ?
C4A6 C4A1 P2 118.3(2) . . ?
C4A3 C4A2 C4A1 120.0 . . ?
C4A2 C4A3 C4A4 120.0 . . ?
C4A5 C4A4 C4A3 120.0 . . ?
C4A6 C4A5 C4A4 120.0 . . ?
C4A5 C4A6 C4A1 120.0 . . ?
C5A2 C5A1 C5A6 120.0 . . ?
C5A2 C5A1 P2 118.4(3) . . ?
C5A6 C5A1 P2 121.6(3) . . ?
C5A3 C5A2 C5A1 120.0 . . ?
C5A2 C5A3 C5A4 120.0 . . ?
C5A5 C5A4 C5A3 120.0 . . ?
C5A4 C5A5 C5A6 120.0 . . ?
C5A5 C5A6 C5A1 120.0 . . ?
C6B C1B C2B 122.6(6) . . ?
C6B C1B O1B 121.8(5) . . ?
C2B C1B O1B 115.6(6) . . ?
C1B C2B C3B 115.9(6) . . ?
C1B C2B C7B 121.4(5) . . ?
C3B C2B C7B 122.7(5) . . ?
C4B C3B C2B 124.0(5) . . ?
C5B C4B C3B 116.3(6) . . ?
C5B C4B C7A 121.3(5) . . ?
C3B C4B C7A 122.4(5) . . ?
C6B C5B O4B 122.3(5) . . ?
C6B C5B C4B 121.8(6) . . ?
O4B C5B C4B 115.9(5) . . ?
C1B C6B C5B 119.3(5) . . ?
C2C C7B C2B 111.8(5) . . ?
C2C C7B C8B 112.1(5) . . ?
C2B C7B C8B 113.2(5) . . ?
C9B C8B C7B 115.1(5) . . ?
C8B C9B C1B1 111.5(5) . . ?
C1B2 C1B1 C1B6 120.0 . . ?
C1B2 C1B1 C9B 119.6(5) . . ?
C1B6 C1B1 C9B 120.4(5) . . ?
C1B3 C1B2 C1B1 120.0 . . ?
C1B2 C1B3 C1B4 120.0 . . ?
C1B3 C1B4 C1B5 120.0 . . ?
C1B6 C1B5 C1B4 120.0 . . ?
C1B5 C1B6 C1B1 120.0 . . ?
O2B C10B O1B 123.5(13) . . ?
O2B C10B O3B 127.4(13) . . ?
O1B C10B O3B 109.1(11) . . ?
O2B C10B O1B 120.2(12) . . ?
O2B C10B O3B 124.3(12) . . ?
O1B C10B O3B 111.9(11) . . ?
O3B C11B C2B1 110.0(8) . . ?
C2B2 C2B1 C2B6 120.0 . . ?
C2B2 C2B1 C11B 123.6(9) . . ?
C2B6 C2B1 C11B 116.3(9) . . ?
C2B1 C2B2 C2B3 120.0 . . ?
C2B4 C2B3 C2B2 120.0 . . ?
C2B5 C2B4 C2B3 120.0 . . ?
C2B4 C2B5 C2B6 120.0 . . ?
C2B5 C2B6 C2B1 120.0 . . ?
O5B C12B O4B 127.9(14) . . ?
O5B C12B O6B 124.5(13) . . ?
O4B C12B O6B 106.4(11) . . ?
O6B C12B O5B 115.9(13) . . ?
O6B C12B O4B 124.3(11) . . ?
O5B C12B O4B 114.8(12) . . ?
O6B C13B C3B1 108.1(6) . . ?
C3B2 C3B1 C3B6 120.0 . . ?
C3B2 C3B1 C13B 119.4(6) . . ?
C3B6 C3B1 C13B 120.6(6) . . ?
C3B3 C3B2 C3B1 120.0 . . ?
C3B2 C3B3 C3B4 120.0 . . ?
C3B3 C3B4 C3B5 120.0 . . ?
C3B6 C3B5 C3B4 120.0 . . ?
C3B5 C3B6 C3B1 120.0 . . ?
O2C C1C C6C 122.8(5) . . ?
O2C C1C C2C 116.8(5) . . ?
C6C C1C C2C 120.4(5) . . ?
C3C C2C C1C 117.3(5) . . ?
C3C C2C C7B 123.3(5) . . ?
C1C C2C C7B 119.4(5) . . ?
C2C C3C C4C 124.5(5) . . ?
C5C C4C C3C 115.5(5) . . ?
C5C C4C C7C 119.9(4) . . ?
C3C C4C C7C 124.6(5) . . ?
C4C C5C C6C 122.4(5) . . ?
C4C C5C O1C 118.1(5) . . ?
C6C C5C O1C 119.3(5) . . ?
C1C C6C C5C 119.8(5) . . ?
C4C C7C C4D 112.4(5) . . ?
C4C C7C C8C 113.2(4) . . ?
C4D C7C C8C 112.8(4) . . ?
C9C C8C C7C 111.4(5) . . ?
C1C1 C9C C8C 114.3(5) . . ?
C1C2 C1C1 C1C6 120.0 . . ?
C1C2 C1C1 C9C 123.3(5) . . ?
C1C6 C1C1 C9C 116.7(5) . . ?
C1C3 C1C2 C1C1 120.0 . . ?
C1C2 C1C3 C1C4 120.0 . . ?
C1C5 C1C4 C1C3 120.0 . . ?
C1C4 C1C5 C1C6 120.0 . . ?
C1C5 C1C6 C1C1 120.0 . . ?
C2C2 C2C1 C2C6 120.0 . . ?
C2C2 C2C1 P3 116.8(7) . . ?
C2C6 C2C1 P3 122.9(7) . . ?
C2C3 C2C2 C2C1 120.0 . . ?
C2C2 C2C3 C2C4 120.0 . . ?
C2C5 C2C4 C2C3 120.0 . . ?
C2C6 C2C5 C2C4 120.0 . . ?
C2C5 C2C6 C2C1 120.0 . . ?
C2C2 C2C1 C2C6 120.0 . . ?
C2C2 C2C1 P3 120.2(11) . . ?
C2C6 C2C1 P3 119.6(11) . . ?
C2C3 C2C2 C2C1 120.0 . . ?
C2C2 C2C3 C2C4 120.0 . . ?
C2C3 C2C4 C2C5 120.0 . . ?
C2C4 C2C5 C2C6 120.0 . . ?
C2C5 C2C6 C2C1 120.0 . . ?
C3C2 C3C1 C3C6 120.0 . . ?
C3C2 C3C1 P3 122.1(3) . . ?
C3C6 C3C1 P3 117.9(3) . . ?
C3C1 C3C2 C3C3 120.0 . . ?
C3C2 C3C3 C3C4 120.0 . . ?
C3C5 C3C4 C3C3 120.0 . . ?
C3C4 C3C5 C3C6 120.0 . . ?
C3C5 C3C6 C3C1 120.0 . . ?
C4C2 C4C1 C4C6 120.0 . . ?
C4C2 C4C1 P4 121.3(2) . . ?
C4C6 C4C1 P4 118.4(2) . . ?
C4C1 C4C2 C4C3 120.0 . . ?
C4C4 C4C3 C4C2 120.0 . . ?
C4C3 C4C4 C4C5 120.0 . . ?
C4C4 C4C5 C4C6 120.0 . . ?
C4C5 C4C6 C4C1 120.0 . . ?
C5C2 C5C1 C5C6 120.0 . . ?
C5C2 C5C1 P4 121.6(2) . . ?
C5C6 C5C1 P4 118.3(2) . . ?
C5C1 C5C2 C5C3 120.0 . . ?
C5C2 C5C3 C5C4 120.0 . . ?
C5C3 C5C4 C5C5 120.0 . . ?
C5C6 C5C5 C5C4 120.0 . . ?
C5C5 C5C6 C5C1 120.0 . . ?
C2D C1D C6D 121.7(5) . . ?
C2D C1D O1D 119.7(5) . . ?
C6D C1D O1D 118.4(4) . . ?
C1D C2D C3D 116.9(5) . . ?
C1D C2D C7D 120.1(5) . . ?
C3D C2D C7D 123.0(4) . . ?
C4D C3D C2D 123.6(5) . . ?
C3D C4D C5D 116.6(5) . . ?
C3D C4D C7C 123.6(5) . . ?
C5D C4D C7C 119.8(5) . . ?
C6D C5D C4D 122.6(5) . . ?
C6D C5D O4D 119.0(5) . . ?
C4D C5D O4D 118.0(5) . . ?
C5D C6D C1D 118.5(5) . . ?
C2D C7D C4A 112.1(4) . . ?
C2D C7D C8D 109.4(4) . . ?
C4A C7D C8D 113.1(4) . . ?
C9D C8D C7D 115.1(5) . . ?
C1D1 C9D C8D 115.4(5) . . ?
C1D2 C1D1 C1D6 120.0 . . ?
C1D2 C1D1 C9D 119.4(4) . . ?
C1D6 C1D1 C9D 120.5(4) . . ?
C1D3 C1D2 C1D1 120.0 . . ?
C1D2 C1D3 C1D4 120.0 . . ?
C1D3 C1D4 C1D5 120.0 . . ?
C1D6 C1D5 C1D4 120.0 . . ?
C1D5 C1D6 C1D1 120.0 . . ?
O2D C10D O3D 127.5(5) . . ?
O2D C10D O1D 126.4(5) . . ?
O3D C10D O1D 106.1(5) . . ?
O3D C11D C2D1 109.1(5) . . ?
C2D2 C2D1 C2D6 120.0 . . ?
C2D2 C2D1 C11D 118.5(4) . . ?
C2D6 C2D1 C11D 121.5(4) . . ?
C2D1 C2D2 C2D3 120.0 . . ?
C2D4 C2D3 C2D2 120.0 . . ?
C2D3 C2D4 C2D5 120.0 . . ?
C2D4 C2D5 C2D6 120.0 . . ?
C2D5 C2D6 C2D1 120.0 . . ?
O5D C12D O4D 127.7(6) . . ?
O5D C12D O6D 126.0(6) . . ?
O4D C12D O6D 106.3(5) . . ?
O6D C13D C3D1 106.9(5) . . ?
C3D2 C3D1 C3D6 120.0 . . ?
C3D2 C3D1 C13D 118.9(4) . . ?
C3D6 C3D1 C13D 121.1(4) . . ?
C3D3 C3D2 C3D1 120.0 . . ?
C3D2 C3D3 C3D4 120.0 . . ?
C3D3 C3D4 C3D5 120.0 . . ?
C3D6 C3D5 C3D4 120.0 . . ?
C3D5 C3D6 C3D1 120.0 . . ?
C104 O100 C101 102.2(11) . . ?
O100 C101 C102 105.8(11) . . ?
C103 C102 C101 95.9(10) . . ?
C104 C103 C102 104.1(10) . . ?
O100 C104 C103 112.6(11) . . ?
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 2.2411(16) . ?
Au1 I1 2.5643(6) . ?
Au1 Au2 3.2483(4) . ?
Au2 P2 2.2427(16) . ?
Au2 I2 2.5613(6) . ?
Au3 P3 2.243(2) . ?
Au3 I3 2.5703(8) . ?
Au4 P4 2.2425(15) . ?
Au4 I4 2.5582(5) . ?
P1 O1A 1.641(5) . ?
P1 C2A1 1.774(4) . ?
P1 C3A1 1.803(4) . ?
P2 O2A 1.620(4) . ?
P2 C5A1 1.785(3) . ?
P2 C4A1 1.805(3) . ?
P3 O2C 1.631(4) . ?
P3 C2C1 1.751(14) . ?
P3 C3C1 1.784(5) . ?
P3 C2C1 1.812(9) . ?
P4 O1C 1.620(4) . ?
P4 C4C1 1.796(3) . ?
P4 C5C1 1.804(4) . ?
O1A C1A 1.409(6) . ?
O2A C5A 1.401(6) . ?
O1B C10B 1.264(13) . ?
O1B C10B 1.288(14) . ?
O1B C1B 1.411(8) . ?
O3B C10B 1.298(14) . ?
O3B C10B 1.316(15) . ?
O3B C11B 1.428(9) . ?
O4B C12B 1.271(13) . ?
O4B C12B 1.319(14) . ?
O4B C5B 1.392(8) . ?
O6B C12B 1.135(14) . ?
O6B C12B 1.340(16) . ?
O6B C13B 1.431(8) . ?
O1C C5C 1.409(6) . ?
O2C C1C 1.372(7) . ?
O1D C10D 1.341(7) . ?
O1D C1D 1.400(6) . ?
O2D C10D 1.181(7) . ?
O3D C10D 1.330(7) . ?
O3D C11D 1.461(7) . ?
O4D C12D 1.350(7) . ?
O4D C5D 1.409(6) . ?
O5D C12D 1.186(7) . ?
O6D C12D 1.351(7) . ?
O6D C13D 1.463(7) . ?
C1A C6A 1.389(7) . ?
C1A C2A 1.393(7) . ?
C2A C3A 1.399(7) . ?
C2A C7A 1.522(7) . ?
C3A C4A 1.390(7) . ?
C4A C5A 1.392(7) . ?
C4A C7D 1.520(7) . ?
C5A C6A 1.372(7) . ?
C7A C4B 1.525(8) . ?
C7A C8A 1.539(7) . ?
C8A C9A 1.539(7) . ?
C9A C1A1 1.525(6) . ?
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 . ?
C1B C6B 1.373(9) . ?
C1B C2B 1.384(8) . ?
C2B C3B 1.396(8) . ?
C2B C7B 1.533(8) . ?
C3B C4B 1.394(8) . ?
C4B C5B 1.393(7) . ?
C5B C6B 1.375(9) . ?
C7B C2C 1.521(7) . ?
C7B C8B 1.552(8) . ?
C8B C9B 1.516(8) . ?
C9B C1B1 1.532(8) . ?
C1B1 C1B2 1.3900 . ?
C1B1 C1B6 1.3900 . ?
C1B2 C1B3 1.3900 . ?
C1B3 C1B4 1.3900 . ?
C1B4 C1B5 1.3900 . ?
C1B5 C1B6 1.3900 . ?
C10B O2B 1.193(17) . ?
C10B O2B 1.234(17) . ?
C11B C2B1 1.464(11) . ?
C2B1 C2B2 1.3900 . ?
C2B1 C2B6 1.3900 . ?
C2B2 C2B3 1.3900 . ?
C2B3 C2B4 1.3900 . ?
C2B4 C2B5 1.3900 . ?
C2B5 C2B6 1.3900 . ?
C12B O5B 1.104(16) . ?
C12B O5B 1.263(17) . ?
C13B C3B1 1.489(10) . ?
C3B1 C3B2 1.3900 . ?
C3B1 C3B6 1.3900 . ?
C3B2 C3B3 1.3900 . ?
C3B3 C3B4 1.3900 . ?
C3B4 C3B5 1.3900 . ?
C3B5 C3B6 1.3900 . ?
C1C C6C 1.383(8) . ?
C1C C2C 1.398(8) . ?
C2C C3C 1.382(8) . ?
C3C C4C 1.398(7) . ?
C4C C5C 1.384(8) . ?
C4C C7C 1.520(7) . ?
C5C C6C 1.385(8) . ?
C7C C4D 1.530(8) . ?
C7C C8C 1.537(7) . ?
C8C C9C 1.527(9) . ?
C9C C1C1 1.495(8) . ?
C1C1 C1C2 1.3900 . ?
C1C1 C1C6 1.3900 . ?
C1C2 C1C3 1.3900 . ?
C1C3 C1C4 1.3900 . ?
C1C4 C1C5 1.3900 . ?
C1C5 C1C6 1.3900 . ?
C2C1 C2C2 1.3900 . ?
C2C1 C2C6 1.3900 . ?
C2C2 C2C3 1.3900 . ?
C2C3 C2C4 1.3900 . ?
C2C4 C2C5 1.3900 . ?
C2C5 C2C6 1.3900 . ?
C2C1 C2C2 1.3900 . ?
C2C1 C2C6 1.3900 . ?
C2C2 C2C3 1.3900 . ?
C2C3 C2C4 1.3900 . ?
C2C4 C2C5 1.3900 . ?
C2C5 C2C6 1.3900 . ?
C3C1 C3C2 1.3900 . ?
C3C1 C3C6 1.3900 . ?
C3C2 C3C3 1.3900 . ?
C3C3 C3C4 1.3900 . ?
C3C4 C3C5 1.3900 . ?
C3C5 C3C6 1.3900 . ?
C4C1 C4C2 1.3900 . ?
C4C1 C4C6 1.3900 . ?
C4C2 C4C3 1.3900 . ?
C4C3 C4C4 1.3900 . ?
C4C4 C4C5 1.3900 . ?
C4C5 C4C6 1.3900 . ?
C5C1 C5C2 1.3900 . ?
C5C1 C5C6 1.3900 . ?
C5C2 C5C3 1.3900 . ?
C5C3 C5C4 1.3900 . ?
C5C4 C5C5 1.3900 . ?
C5C5 C5C6 1.3900 . ?
C1D C2D 1.391(7) . ?
C1D C6D 1.396(8) . ?
C2D C3D 1.391(8) . ?
C2D C7D 1.508(7) . ?
C3D C4D 1.388(8) . ?
C4D C5D 1.390(7) . ?
C5D C6D 1.371(8) . ?
C7D C8D 1.542(7) . ?
C8D C9D 1.531(9) . ?
C9D C1D1 1.509(7) . ?
C1D1 C1D2 1.3900 . ?
C1D1 C1D6 1.3900 . ?
C1D2 C1D3 1.3900 . ?
C1D3 C1D4 1.3900 . ?
C1D4 C1D5 1.3900 . ?
C1D5 C1D6 1.3900 . ?
C11D C2D1 1.497(8) . ?
C2D1 C2D2 1.3900 . ?
C2D1 C2D6 1.3900 . ?
C2D2 C2D3 1.3900 . ?
C2D3 C2D4 1.3900 . ?
C2D4 C2D5 1.3900 . ?
C2D5 C2D6 1.3900 . ?
C13D C3D1 1.496(7) . ?
C3D1 C3D2 1.3900 . ?
C3D1 C3D6 1.3900 . ?
C3D2 C3D3 1.3900 . ?
C3D3 C3D4 1.3900 . ?
C3D4 C3D5 1.3900 . ?
C3D5 C3D6 1.3900 . ?
O100 C104 1.328(15) . ?
O100 C101 1.354(15) . ?
C101 C102 1.536(15) . ?
C102 C103 1.472(16) . ?
C103 C104 1.429(15) . ?
