#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/43/4314359.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_4314359
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            'C158 H152 Au4 Cl4 O16.5 P4'
_chemical_formula_weight         3368.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.7830(10)
_cell_angle_beta                 110.9630(10)
_cell_angle_gamma                111.2720(10)
_cell_formula_units_Z            2
_cell_length_a                   20.3905(3)
_cell_length_b                   21.5794(3)
_cell_length_c                   22.8535(5)
_cell_measurement_temperature    200(2)
_cell_volume                     8080.3(3)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.092
_diffrn_reflns_av_sigmaI/netI    0.1178
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            62295
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    3.782
_exptl_absorpt_correction_T_max  0.8634
_exptl_absorpt_correction_T_min  0.3130
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.796
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1215
_refine_ls_number_reflns         28179
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1492
_refine_ls_R_factor_gt           0.0802
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1080P)²+71.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2106
_refine_ls_wR_factor_ref         0.2476
_reflns_number_gt                16448
_reflns_number_total             28179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034430csi20030423_013503_08.cif
_cod_data_source_block           9a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        8080.3(2)
_cod_original_formula_sum        'C158 H152 Au4 Cl4 O16.50 P4'
_cod_database_code               4314359
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
C1A C 1.4080(8) 0.0824(7) 0.7383(7) 0.040(3) Uani 1 1 d . . .
O1A O 1.3739(6) 0.0093(4) 0.6988(5) 0.044(2) Uani 1 1 d . . .
P1 P 1.4048(2) -0.04656(19) 0.71780(19) 0.0433(9) Uani 1 1 d . . .
Au1 Au 1.53372(4) -0.01321(3) 0.75628(3) 0.05137(18) Uani 1 1 d . . .
Cl1 Cl 1.6640(3) 0.0131(3) 0.7963(3) 0.0806(14) Uani 1 1 d . . .
C2A C 1.3688(8) 0.1191(7) 0.7137(7) 0.038(3) Uani 1 1 d . . .
C3A C 1.4033(8) 0.1924(7) 0.7536(6) 0.044(3) Uani 1 1 d . . .
H3AA H 1.3788 0.2193 0.7366 0.053 Uiso 1 1 calc R . .
C4A C 1.4726(8) 0.2285(7) 0.8179(7) 0.041(3) Uani 1 1 d . . .
C5A C 1.5065(8) 0.1869(7) 0.8388(7) 0.039(3) Uani 1 1 d . . .
O2A O 1.5750(5) 0.2204(5) 0.9023(4) 0.043(2) Uani 1 1 d . . .
P2 P 1.5739(2) 0.19421(19) 0.96431(18) 0.0426(9) Uani 1 1 d . . .
Au2 Au 1.45906(3) 0.15799(3) 0.96740(3) 0.04752(17) Uani 1 1 d . . .
Cl2 Cl 1.3432(3) 0.1210(2) 0.9744(2) 0.0654(11) Uani 1 1 d . . .
C6A C 1.4755(8) 0.1161(7) 0.8009(7) 0.043(3) Uani 1 1 d . . .
H6AA H 1.5006 0.0895 0.8176 0.052 Uiso 1 1 calc R . .
C7A C 1.2906(8) 0.0837(7) 0.6485(7) 0.043(3) Uani 1 1 d . . .
H7AA H 1.2834 0.0367 0.6216 0.052 Uiso 1 1 calc R . .
C8A C 1.2200(8) 0.0671(7) 0.6666(8) 0.049(4) Uani 1 1 d . . .
H8AA H 1.2282 0.1132 0.6952 0.059 Uiso 1 1 calc R . .
H8AB H 1.1695 0.0466 0.6241 0.059 Uiso 1 1 calc R . .
C9A C 1.2105(9) 0.0167(8) 0.7029(9) 0.056(4) Uani 1 1 d . . .
H9AA H 1.1918 -0.0321 0.6712 0.067 Uiso 1 1 calc R . .
H9AB H 1.2633 0.0321 0.7410 0.067 Uiso 1 1 calc R . .
C1A1 C 1.1550(6) 0.0133(6) 0.7294(6) 0.057(4) Uani 1 1 d G . .
C1A2 C 1.1843(7) 0.0439(6) 0.7990(6) 0.078(5) Uani 1 1 d G . .
H1AA H 1.2403 0.0680 0.8286 0.093 Uiso 1 1 calc R . .
C1A3 C 1.1319(11) 0.0392(8) 0.8255(6) 0.118(9) Uani 1 1 d G . .
H1AB H 1.1519 0.0601 0.8732 0.142 Uiso 1 1 calc R . .
C1A4 C 1.0500(10) 0.0038(9) 0.7824(9) 0.111(9) Uani 1 1 d G . .
H1AC H 1.0141 0.0006 0.8005 0.133 Uiso 1 1 calc R . .
C1A5 C 1.0206(6) -0.0268(7) 0.7127(8) 0.093(7) Uani 1 1 d G . .
H1AD H 0.9647 -0.0509 0.6832 0.112 Uiso 1 1 calc R . .
C1A6 C 1.0731(7) -0.0220(6) 0.6862(5) 0.068(5) Uani 1 1 d G . .
H1AE H 1.0530 -0.0430 0.6385 0.081 Uiso 1 1 calc R . .
C2A1 C 1.3406(5) -0.1236(5) 0.6382(4) 0.047(4) Uiso 1 1 d G . .
C2A2 C 1.3731(5) -0.1618(6) 0.6126(5) 0.065(4) Uiso 1 1 d G . .
H2AA H 1.4289 -0.1457 0.6357 0.078 Uiso 1 1 calc R . .
C2A3 C 1.3239(6) -0.2234(6) 0.5534(5) 0.071(5) Uiso 1 1 d G . .
H2AB H 1.3461 -0.2495 0.5360 0.085 Uiso 1 1 calc R . .
C2A4 C 1.2423(6) -0.2470(5) 0.5198(5) 0.078(5) Uiso 1 1 d G . .
H2AC H 1.2087 -0.2891 0.4793 0.094 Uiso 1 1 calc R . .
C2A5 C 1.2098(4) -0.2088(6) 0.5453(5) 0.071(5) Uiso 1 1 d G . .
H2AD H 1.1540 -0.2249 0.5223 0.085 Uiso 1 1 calc R . .
C2A6 C 1.2590(6) -0.1472(5) 0.6045(5) 0.062(4) Uiso 1 1 d G . .
H2AE H 1.2368 -0.1211 0.6220 0.075 Uiso 1 1 calc R . .
C3A1 C 1.3687(6) -0.0734(5) 0.7747(4) 0.038(3) Uiso 1 1 d G . .
C3A2 C 1.3511(6) -0.0305(4) 0.8142(5) 0.045(3) Uiso 1 1 d G . .
H3AB H 1.3568 0.0142 0.8110 0.055 Uiso 1 1 calc R . .
C3A3 C 1.3252(6) -0.0531(5) 0.8584(5) 0.053(4) Uiso 1 1 d G . .
H3AC H 1.3131 -0.0238 0.8854 0.063 Uiso 1 1 calc R . .
C3A4 C 1.3168(6) -0.1185(5) 0.8631(5) 0.063(4) Uiso 1 1 d G . .
H3AD H 1.2991 -0.1339 0.8933 0.076 Uiso 1 1 calc R . .
C3A5 C 1.3344(7) -0.1613(4) 0.8235(6) 0.083(6) Uiso 1 1 d G . .
H3AE H 1.3287 -0.2060 0.8267 0.099 Uiso 1 1 calc R . .
C3A6 C 1.3603(6) -0.1388(5) 0.7793(5) 0.066(5) Uiso 1 1 d G . .
H3AF H 1.3723 -0.1681 0.7523 0.079 Uiso 1 1 calc R . .
C4A1 C 1.6562(5) 0.2749(4) 1.0343(4) 0.046(3) Uiso 1 1 d G . .
C4A2 C 1.7204(6) 0.3195(5) 1.0282(4) 0.061(4) Uiso 1 1 d G . .
H4AA H 1.7193 0.3099 0.9853 0.073 Uiso 1 1 calc R . .
C4A3 C 1.7862(5) 0.3781(5) 1.0848(5) 0.064(4) Uiso 1 1 d G . .
H4AB H 1.8301 0.4086 1.0806 0.077 Uiso 1 1 calc R . .
C4A4 C 1.7877(5) 0.3921(5) 1.1475(4) 0.064(4) Uiso 1 1 d G . .
H4AC H 1.8327 0.4322 1.1862 0.077 Uiso 1 1 calc R . .
C4A5 C 1.7235(6) 0.3475(5) 1.1537(4) 0.062(4) Uiso 1 1 d G . .
H4AD H 1.7246 0.3571 1.1965 0.074 Uiso 1 1 calc R . .
C4A6 C 1.6577(5) 0.2889(5) 1.0970(5) 0.055(4) Uiso 1 1 d G . .
H4AE H 1.6139 0.2584 1.1012 0.066 Uiso 1 1 calc R . .
C5A1 C 1.6047(5) 0.1258(4) 0.9592(5) 0.042(3) Uiso 1 1 d G . .
C5A2 C 1.6803(5) 0.1422(4) 0.9662(6) 0.061(4) Uiso 1 1 d G . .
H5AA H 1.7148 0.1889 0.9715 0.073 Uiso 1 1 calc R . .
C5A3 C 1.7053(5) 0.0902(6) 0.9656(6) 0.074(5) Uiso 1 1 d G . .
H5AB H 1.7570 0.1014 0.9704 0.089 Uiso 1 1 calc R . .
C5A4 C 1.6547(6) 0.0218(5) 0.9579(6) 0.070(5) Uiso 1 1 d G . .
H5AC H 1.6718 -0.0137 0.9575 0.084 Uiso 1 1 calc R . .
C5A5 C 1.5791(6) 0.0054(4) 0.9509(6) 0.062(4) Uiso 1 1 d G . .
H5AD H 1.5445 -0.0413 0.9456 0.074 Uiso 1 1 calc R . .
C5A6 C 1.5541(5) 0.0574(5) 0.9515(5) 0.053(4) Uiso 1 1 d G . .
H5AE H 1.5024 0.0462 0.9467 0.064 Uiso 1 1 calc R . .
C1B C 1.3381(10) 0.1382(8) 0.5738(7) 0.055(4) Uani 1 1 d . . .
O1B O 1.3946(11) 0.1093(8) 0.5893(8) 0.092(5) Uani 1 1 d . . .
C10B C 1.3769(13) 0.0588(17) 0.5494(13) 0.115(10) Uani 1 1 d . . .
O2B O 1.3147(11) 0.0191(10) 0.4942(11) 0.160(9) Uani 1 1 d . . .
C2B C 1.2909(8) 0.1299(7) 0.6045(6) 0.040(3) Uani 1 1 d . . .
C3B C 1.2450(8) 0.1662(6) 0.5954(7) 0.040(3) Uani 1 1 d . . .
H3BA H 1.2136 0.1637 0.6180 0.048 Uiso 1 1 calc R . .
C4B C 1.2445(8) 0.2046(7) 0.5549(6) 0.040(3) Uani 1 1 d . . .
C5B C 1.2932(9) 0.2105(7) 0.5243(7) 0.045(4) Uani 1 1 d . . .
O3B O 1.2968(6) 0.2529(5) 0.4867(5) 0.054(3) Uani 1 1 d . . .
C12B C 1.2417(10) 0.2204(9) 0.4184(8) 0.054(4) Uani 1 1 d . . .
O4B O 1.1952(8) 0.1593(6) 0.3913(6) 0.081(4) Uani 1 1 d . . .
C6B C 1.3397(9) 0.1770(8) 0.5350(8) 0.052(4) Uani 1 1 d . . .
H6BA H 1.3734 0.1813 0.5146 0.062 Uiso 1 1 calc R . .
C7B C 1.1907(8) 0.2410(6) 0.5434(7) 0.040(3) Uani 1 1 d . . .
H7BA H 1.1672 0.2320 0.4940 0.048 Uiso 1 1 calc R . .
C8B C 1.1205(9) 0.2110(8) 0.5565(8) 0.054(4) Uani 1 1 d . . .
H8BA H 1.0954 0.2427 0.5543 0.065 Uiso 1 1 calc R . .
H8BB H 1.1396 0.2107 0.6028 0.065 Uiso 1 1 calc R . .
C9B C 1.0578(9) 0.1343(8) 0.5048(9) 0.064(5) Uani 1 1 d . . .
H9BA H 1.0373 0.1351 0.4588 0.077 Uiso 1 1 calc R . .
H9BB H 1.0837 0.1033 0.5056 0.077 Uiso 1 1 calc R . .
C1B1 C 0.9885(6) 0.1019(6) 0.5187(6) 0.062(5) Uani 1 1 d G . .
C1B2 C 0.9924(7) 0.0614(7) 0.5587(6) 0.076(5) Uani 1 1 d G . .
H1BA H 1.0379 0.0544 0.5765 0.091 Uiso 1 1 calc R . .
C1B3 C 0.9299(9) 0.0311(6) 0.5728(6) 0.091(6) Uani 1 1 d G . .
H1BB H 0.9325 0.0034 0.6001 0.109 Uiso 1 1 calc R . .
C1B4 C 0.8634(7) 0.0413(7) 0.5468(7) 0.093(7) Uani 1 1 d G . .
H1BC H 0.8206 0.0205 0.5564 0.112 Uiso 1 1 calc R . .
C1B5 C 0.8595(6) 0.0818(7) 0.5068(7) 0.086(6) Uani 1 1 d G . .
H1BD H 0.8140 0.0887 0.4890 0.103 Uiso 1 1 calc R . .
C1B6 C 0.9220(7) 0.1121(6) 0.4927(6) 0.074(5) Uani 1 1 d G . .
H1BE H 0.9194 0.1398 0.4653 0.088 Uiso 1 1 calc R . .
C2B1 C 1.4374(14) 0.0240(16) 0.5662(14) 0.087(7) Uani 1 1 d . . .
C2B2 C 1.5146(19) 0.0694(11) 0.6244(12) 0.104(8) Uani 1 1 d . . .
H2BB H 1.5279 0.1157 0.6525 0.125 Uiso 1 1 calc R . .
C2B3 C 1.5706(14) 0.0430(13) 0.6386(11) 0.090(6) Uani 1 1 d . . .
H2BC H 1.6229 0.0704 0.6761 0.108 Uiso 1 1 calc R . .
C2B4 C 1.5433(17) -0.0266(17) 0.5933(15) 0.099(8) Uani 1 1 d . . .
C2B5 C 1.473(2) -0.0621(13) 0.5420(16) 0.127(10) Uani 1 1 d . . .
H2BD H 1.4572 -0.1085 0.5123 0.152 Uiso 1 1 calc R . .
C2B6 C 1.4221(16) -0.0382(14) 0.5289(14) 0.106(8) Uani 1 1 d . . .
H2BE H 1.3711 -0.0676 0.4901 0.127 Uiso 1 1 calc R . .
C11B C 1.595(2) -0.065(2) 0.6006(18) 0.23(2) Uani 1 1 d . . .
H11A H 1.5637 -0.1126 0.5637 0.343 Uiso 1 1 calc R . .
H11B H 1.6096 -0.0704 0.6443 0.343 Uiso 1 1 calc R . .
H11C H 1.6428 -0.0364 0.5983 0.343 Uiso 1 1 calc R . .
C3B1 C 1.2515(10) 0.2775(10) 0.3891(9) 0.063(4) Uani 1 1 d . . .
C3B2 C 1.2947(11) 0.3507(9) 0.4278(9) 0.068(5) Uani 1 1 d . . .
H3BB H 1.3230 0.3673 0.4758 0.082 Uiso 1 1 calc R . .
C3B3 C 1.2970(12) 0.3998(10) 0.3971(9) 0.074(5) Uani 1 1 d . . .
H3BC H 1.3267 0.4501 0.4234 0.089 Uiso 1 1 calc R . .
C3B4 C 1.2545(12) 0.3736(12) 0.3263(10) 0.079(6) Uani 1 1 d . . .
C3B5 C 1.2101(12) 0.3015(11) 0.2866(9) 0.079(6) Uani 1 1 d . . .
H3BD H 1.1812 0.2858 0.2387 0.094 Uiso 1 1 calc R . .
C3B6 C 1.2075(10) 0.2513(11) 0.3166(8) 0.073(5) Uani 1 1 d . . .
H3BE H 1.1774 0.2011 0.2899 0.088 Uiso 1 1 calc R . .
C13B C 1.2594(15) 0.4314(14) 0.2927(12) 0.114(9) Uani 1 1 d . . .
H13A H 1.2285 0.4067 0.2432 0.171 Uiso 1 1 calc R . .
H13B H 1.3153 0.4624 0.3055 0.171 Uiso 1 1 calc R . .
H13C H 1.2375 0.4608 0.3085 0.171 Uiso 1 1 calc R . .
C1C C 1.3162(8) 0.4719(7) 0.6495(7) 0.041(3) Uani 1 1 d . . .
O1C O 1.3559(5) 0.5462(4) 0.6866(4) 0.038(2) Uani 1 1 d . . .
P3 P 1.3417(2) 0.60461(18) 0.65595(18) 0.0412(9) Uani 1 1 d . . .
Au3 Au 1.33352(4) 0.59674(3) 0.55523(3) 0.05000(18) Uani 1 1 d . . .
Cl3 Cl 1.3230(3) 0.5976(3) 0.4531(2) 0.0847(14) Uani 1 1 d . . .
C2C C 1.3379(8) 0.4301(7) 0.6832(6) 0.038(3) Uani 1 1 d . . .
C3C C 1.2986(8) 0.3559(7) 0.6470(6) 0.041(3) Uani 1 1 d . . .
H3CA H 1.3141 0.3272 0.6695 0.049 Uiso 1 1 calc R . .
C4C C 1.2377(8) 0.3209(7) 0.5795(7) 0.045(3) Uani 1 1 d . . .
C5C C 1.2183(8) 0.3668(7) 0.5489(6) 0.037(3) Uani 1 1 d . . .
O2C O 1.1574(5) 0.3351(5) 0.4826(4) 0.043(2) Uani 1 1 d . . .
P4 P 1.0757(2) 0.34128(19) 0.46280(18) 0.0448(9) Uani 1 1 d . . .
Au4 Au 1.03364(3) 0.34184(3) 0.54015(3) 0.04978(18) Uani 1 1 d . . .
Cl4 Cl 0.9856(3) 0.3421(2) 0.6157(2) 0.0677(11) Uani 1 1 d . . .
C6C C 1.2573(8) 0.4407(6) 0.5832(6) 0.039(3) Uani 1 1 d . . .
H6CA H 1.2432 0.4700 0.5608 0.047 Uiso 1 1 calc R . .
C7C C 1.3970(8) 0.4610(7) 0.7586(6) 0.041(3) Uani 1 1 d . . .
H7CA H 1.4290 0.5142 0.7731 0.049 Uiso 1 1 calc R . .
C8C C 1.3495(9) 0.4478(7) 0.8003(7) 0.054(4) Uani 1 1 d . . .
H8CA H 1.3140 0.3955 0.7840 0.065 Uiso 1 1 calc R . .
H8CB H 1.3880 0.4645 0.8487 0.065 Uiso 1 1 calc R . .
C9C C 1.2994(10) 0.4864(9) 0.7945(9) 0.060(4) Uani 1 1 d . . .
H9CA H 1.3354 0.5390 0.8172 0.072 Uiso 1 1 calc R . .
H9CB H 1.2665 0.4753 0.7460 0.072 Uiso 1 1 calc R . .
C1C1 C 1.2476(7) 0.4657(6) 0.8246(6) 0.059(4) Uani 1 1 d G . .
C1C2 C 1.1665(8) 0.4198(7) 0.7818(5) 0.089(6) Uani 1 1 d G . .
H1CA H 1.1461 0.4040 0.7340 0.107 Uiso 1 1 calc R . .
C1C3 C 1.1153(7) 0.3969(8) 0.8089(10) 0.124(9) Uani 1 1 d G . .
H1CB H 1.0599 0.3655 0.7797 0.148 Uiso 1 1 calc R . .
C1C4 C 1.1452(11) 0.4200(10) 0.8789(11) 0.118(9) Uani 1 1 d G . .
H1CC H 1.1102 0.4044 0.8974 0.141 Uiso 1 1 calc R . .
C1C5 C 1.2263(12) 0.4659(9) 0.9217(6) 0.123(10) Uani 1 1 d G . .
H1CD H 1.2468 0.4817 0.9695 0.147 Uiso 1 1 calc R . .
C1C6 C 1.2775(7) 0.4888(7) 0.8946(5) 0.070(5) Uani 1 1 d G . .
H1CE H 1.3330 0.5202 0.9238 0.084 Uiso 1 1 calc R . .
C2C1 C 1.4226(5) 0.6879(4) 0.7235(4) 0.039(3) Uiso 1 1 d G . .
C2C2 C 1.4415(6) 0.6995(5) 0.7909(5) 0.062(4) Uiso 1 1 d G . .
H2CA H 1.4128 0.6624 0.8021 0.075 Uiso 1 1 calc R . .
C2C3 C 1.5024(6) 0.7655(6) 0.8419(4) 0.071(5) Uiso 1 1 d G . .
H2CB H 1.5153 0.7735 0.8880 0.085 Uiso 1 1 calc R . .
C2C4 C 1.5445(6) 0.8199(4) 0.8255(5) 0.071(5) Uiso 1 1 d G . .
H2CC H 1.5862 0.8650 0.8603 0.085 Uiso 1 1 calc R . .
C2C5 C 1.5256(6) 0.8082(5) 0.7581(5) 0.070(5) Uiso 1 1 d G . .
H2CD H 1.5544 0.8454 0.7469 0.084 Uiso 1 1 calc R . .
C2C6 C 1.4647(6) 0.7422(5) 0.7071(4) 0.057(4) Uiso 1 1 d G . .
H2CE H 1.4518 0.7343 0.6610 0.068 Uiso 1 1 calc R . .
C3C1 C 1.2546(5) 0.6034(5) 0.6602(5) 0.035(3) Uiso 1 1 d G . .
C3C2 C 1.2446(6) 0.6637(4) 0.6598(6) 0.074(5) Uiso 1 1 d G . .
H3CB H 1.2836 0.7037 0.6587 0.088 Uiso 1 1 calc R . .
C3C3 C 1.1776(7) 0.6654(5) 0.6609(6) 0.088(6) Uiso 1 1 d G . .
H3CC H 1.1708 0.7067 0.6607 0.105 Uiso 1 1 calc R . .
C3C4 C 1.1206(6) 0.6069(6) 0.6625(6) 0.075(5) Uiso 1 1 d G . .
H3CD H 1.0748 0.6081 0.6633 0.090 Uiso 1 1 calc R . .
C3C5 C 1.1306(5) 0.5466(5) 0.6629(6) 0.058(4) Uiso 1 1 d G . .
H3CE H 1.0917 0.5065 0.6640 0.069 Uiso 1 1 calc R . .
C3C6 C 1.1976(5) 0.5448(4) 0.6617(5) 0.045(3) Uiso 1 1 d G . .
H3CF H 1.2045 0.5036 0.6620 0.054 Uiso 1 1 calc R . .
C4C1 C 1.0108(5) 0.2645(4) 0.3839(4) 0.043(3) Uiso 1 1 d G . .
C4C2 C 1.0381(4) 0.2411(5) 0.3407(5) 0.064(4) Uiso 1 1 d G . .
H4CA H 1.0936 0.2636 0.3541 0.077 Uiso 1 1 calc R . .
C4C3 C 0.9843(6) 0.1846(6) 0.2781(5) 0.066(5) Uiso 1 1 d G . .
H4CB H 1.0029 0.1686 0.2486 0.079 Uiso 1 1 calc R . .
C4C4 C 0.9031(5) 0.1516(5) 0.2586(4) 0.063(4) Uiso 1 1 d G . .
H4CC H 0.8663 0.1131 0.2157 0.076 Uiso 1 1 calc R . .
C4C5 C 0.8758(4) 0.1751(5) 0.3017(5) 0.061(4) Uiso 1 1 d G . .
H4CD H 0.8203 0.1525 0.2884 0.073 Uiso 1 1 calc R . .
C4C6 C 0.9296(5) 0.2315(5) 0.3644(4) 0.053(4) Uiso 1 1 d G . .
H4CE H 0.9110 0.2475 0.3939 0.064 Uiso 1 1 calc R . .
C5C1 C 1.0919(6) 0.4199(4) 0.4417(5) 0.043(3) Uiso 1 1 d G . .
C5C2 C 1.1100(7) 0.4253(5) 0.3892(5) 0.064(4) Uiso 1 1 d G . .
H5CA H 1.1169 0.3885 0.3655 0.077 Uiso 1 1 calc R . .
C5C3 C 1.1181(7) 0.4845(6) 0.3714(5) 0.076(5) Uiso 1 1 d G . .
H5CB H 1.1305 0.4882 0.3356 0.092 Uiso 1 1 calc R . .
C5C4 C 1.1080(7) 0.5383(5) 0.4061(5) 0.068(5) Uiso 1 1 d G . .
H5CC H 1.1136 0.5788 0.3940 0.081 Uiso 1 1 calc R . .
C5C5 C 1.0899(7) 0.5329(5) 0.4586(5) 0.065(4) Uiso 1 1 d G . .
H5CD H 1.0830 0.5697 0.4823 0.078 Uiso 1 1 calc R . .
C5C6 C 1.0818(6) 0.4737(5) 0.4764(4) 0.052(4) Uiso 1 1 d G . .
H5CE H 1.0694 0.4700 0.5122 0.062 Uiso 1 1 calc R . .
C1D C 1.5144(8) 0.4490(7) 0.7547(7) 0.041(3) Uani 1 1 d . . .
O1D O 1.5236(6) 0.5024(5) 0.7274(5) 0.056(3) Uani 1 1 d . . .
C10D C 1.5022(10) 0.4815(10) 0.6600(9) 0.056(4) Uani 1 1 d . . .
O2D O 1.4710(8) 0.4218(7) 0.6225(6) 0.080(4) Uani 1 1 d . . .
C2D C 1.4556(8) 0.4295(6) 0.7726(7) 0.041(3) Uani 1 1 d . . .
C3D C 1.4501(8) 0.3807(6) 0.8050(7) 0.041(3) Uani 1 1 d . . .
H3DA H 1.4074 0.3645 0.8156 0.049 Uiso 1 1 calc R . .
C4D C 1.5050(8) 0.3552(7) 0.8223(6) 0.041(3) Uani 1 1 d . . .
C5D C 1.5615(8) 0.3771(7) 0.8008(7) 0.047(4) Uani 1 1 d . . .
O3D O 1.6128(6) 0.3443(5) 0.8111(5) 0.051(3) Uani 1 1 d . . .
C12D C 1.6865(9) 0.3832(11) 0.8674(10) 0.067(5) Uani 1 1 d . . .
O4D O 1.7114(8) 0.4425(7) 0.9062(7) 0.098(5) Uani 1 1 d . . .
C6D C 1.5676(10) 0.4231(8) 0.7683(8) 0.055(4) Uani 1 1 d . . .
H6DA H 1.6082 0.4370 0.7551 0.066 Uiso 1 1 calc R . .
C7D C 1.5039(8) 0.3053(7) 0.8620(6) 0.044(4) Uani 1 1 d . . .
H7DA H 1.5609 0.3228 0.8948 0.053 Uiso 1 1 calc R . .
C8D C 1.4609(9) 0.3084(7) 0.9051(7) 0.046(4) Uani 1 1 d . . .
H8DA H 1.4569 0.2703 0.9237 0.056 Uiso 1 1 calc R . .
H8DB H 1.4060 0.2984 0.8757 0.056 Uiso 1 1 calc R . .
C9D C 1.5048(11) 0.3823(8) 0.9644(8) 0.065(5) Uani 1 1 d . . .
H9DA H 1.5599 0.3922 0.9932 0.078 Uiso 1 1 calc R . .
H9DB H 1.5087 0.4200 0.9454 0.078 Uiso 1 1 calc R . .
C1D1 C 1.4666(6) 0.3878(6) 1.0069(5) 0.050(4) Uani 1 1 d G . .
C1D2 C 1.4204(7) 0.4226(6) 0.9990(5) 0.068(5) Uani 1 1 d G . .
H1DA H 1.4128 0.4424 0.9652 0.081 Uiso 1 1 calc R . .
C1D3 C 1.3854(7) 0.4284(6) 1.0406(6) 0.080(6) Uani 1 1 d G . .
H1DB H 1.3538 0.4522 1.0353 0.096 Uiso 1 1 calc R . .
C1D4 C 1.3966(7) 0.3994(7) 1.0901(6) 0.087(6) Uani 1 1 d G . .
H1DC H 1.3727 0.4033 1.1186 0.104 Uiso 1 1 calc R . .
C1D5 C 1.4428(8) 0.3645(7) 1.0980(5) 0.085(6) Uani 1 1 d G . .
H1DD H 1.4505 0.3447 1.1318 0.102 Uiso 1 1 calc R . .
C1D6 C 1.4778(7) 0.3588(6) 1.0564(6) 0.073(5) Uani 1 1 d G . .
H1DE H 1.5094 0.3350 1.0618 0.088 Uiso 1 1 calc R . .
C2D1 C 1.5173(9) 0.5463(10) 0.6410(9) 0.060(4) Uani 1 1 d . . .
C2D2 C 1.5628(11) 0.6159(10) 0.6885(9) 0.065(5) Uani 1 1 d . . .
H2DA H 1.5841 0.6237 0.7353 0.078 Uiso 1 1 calc R . .
C2D3 C 1.5785(13) 0.6746(10) 0.6700(12) 0.084(6) Uani 1 1 d . . .
H2DB H 1.6095 0.7225 0.7030 0.101 Uiso 1 1 calc R . .
C2D4 C 1.5470(13) 0.6603(13) 0.6014(15) 0.088(7) Uani 1 1 d . . .
C2D5 C 1.5020(13) 0.5904(13) 0.5526(11) 0.083(6) Uani 1 1 d . . .
H2DC H 1.4802 0.5816 0.5055 0.099 Uiso 1 1 calc R . .
C2D6 C 1.4901(11) 0.5342(11) 0.5748(10) 0.073(5) Uani 1 1 d . . .
H2DD H 1.4620 0.4861 0.5425 0.088 Uiso 1 1 calc R . .
C11D C 1.5575(14) 0.7220(13) 0.5717(15) 0.123(10) Uani 1 1 d . . .
H11D H 1.5894 0.7693 0.6092 0.184 Uiso 1 1 calc R . .
H11E H 1.5048 0.7162 0.5432 0.184 Uiso 1 1 calc R . .
H11F H 1.5847 0.7186 0.5444 0.184 Uiso 1 1 calc R . .
C3D1 C 1.7300(11) 0.3389(9) 0.8731(9) 0.065(5) Uani 1 1 d . . .
C3D2 C 1.6924(11) 0.2673(9) 0.8315(9) 0.064(5) Uani 1 1 d . . .
H3DB H 1.6395 0.2457 0.7955 0.077 Uiso 1 1 calc R . .
C3D3 C 1.7316(12) 0.2268(11) 0.8421(11) 0.081(6) Uani 1 1 d . . .
H3DC H 1.7067 0.1774 0.8138 0.097 Uiso 1 1 calc R . .
C3D4 C 1.8081(13) 0.2611(13) 0.8953(12) 0.082(6) Uani 1 1 d . . .
C3D5 C 1.8459(11) 0.3316(12) 0.9367(11) 0.073(5) Uani 1 1 d . . .
H3DD H 1.8985 0.3526 0.9732 0.088 Uiso 1 1 calc R . .
C3D6 C 1.8086(10) 0.3722(10) 0.9257(9) 0.069(5) Uani 1 1 d . . .
H3DE H 1.8351 0.4221 0.9532 0.082 Uiso 1 1 calc R . .
C13D C 1.8535(14) 0.2129(14) 0.9075(14) 0.116(9) Uani 1 1 d . . .
H13D H 1.9076 0.2430 0.9458 0.174 Uiso 1 1 calc R . .
H13E H 1.8568 0.1935 0.8665 0.174 Uiso 1 1 calc R . .
H13F H 1.8236 0.1731 0.9174 0.174 Uiso 1 1 calc R . .
O100 O 1.8721(14) 0.2612(13) 1.1471(12) 0.184(9) Uiso 1 1 d D . .
C101 C 1.8916(16) 0.2643(16) 1.0942(14) 0.137(10) Uiso 1 1 d D . .
H10A H 1.8683 0.2897 1.0690 0.164 Uiso 1 1 calc R . .
H10B H 1.8717 0.2153 1.0621 0.164 Uiso 1 1 calc R . .
C102 C 1.9778(18) 0.304(2) 1.1276(14) 0.199(16) Uiso 1 1 d D . .
H10I H 1.9952 0.3459 1.1151 0.239 Uiso 1 1 calc R . .
H10J H 1.9988 0.2724 1.1124 0.239 Uiso 1 1 calc R . .
C103 C 2.0097(14) 0.3277(15) 1.2010(13) 0.120(8) Uiso 1 1 d D . .
H10G H 2.0509 0.3791 1.2242 0.144 Uiso 1 1 calc R . .
H10H H 2.0327 0.2983 1.2191 0.144 Uiso 1 1 calc R . .
C104 C 1.9377(13) 0.3166(14) 1.2083(12) 0.119(8) Uiso 1 1 d D . .
H10E H 1.9400 0.3023 1.2472 0.143 Uiso 1 1 calc R . .
H10F H 1.9331 0.3613 1.2158 0.143 Uiso 1 1 calc R . .
O300 O 1.2521(17) 0.2624(15) 0.8046(16) 0.212(11) Uiso 1 1 d D . .
C301 C 1.240(2) 0.271(2) 0.8596(19) 0.24(2) Uiso 1 1 d D . .
H30G H 1.2599 0.3224 0.8859 0.284 Uiso 1 1 calc R . .
H30H H 1.2653 0.2504 0.8897 0.284 Uiso 1 1 calc R . .
C302 C 1.153(2) 0.231(2) 0.8275(19) 0.191(15) Uiso 1 1 d D . .
H30E H 1.1321 0.2625 0.8418 0.229 Uiso 1 1 calc R . .
H30F H 1.1373 0.1904 0.8429 0.229 Uiso 1 1 calc R . .
C303 C 1.117(2) 0.201(2) 0.752(2) 0.228(19) Uiso 1 1 d D . .
H30I H 1.0909 0.1479 0.7330 0.273 Uiso 1 1 calc R . .
H30J H 1.0768 0.2166 0.7314 0.273 Uiso 1 1 calc R . .
C304 C 1.1859(18) 0.2330(18) 0.7421(15) 0.154(11) Uiso 1 1 d D . .
H30C H 1.1871 0.1958 0.7096 0.184 Uiso 1 1 calc R . .
H30D H 1.1844 0.2707 0.7240 0.184 Uiso 1 1 calc R . .
O400 O 1.557(2) 0.2443(19) 0.5842(18) 0.268(15) Uiso 1 1 d D . .
C404 C 1.5669(19) 0.3047(19) 0.6316(18) 0.179(14) Uiso 1 1 d D . .
H40H H 1.5378 0.2894 0.6571 0.214 Uiso 1 1 calc R . .
H40G H 1.5464 0.3328 0.6084 0.214 Uiso 1 1 calc R . .
C403 C 1.6532(18) 0.3481(17) 0.6778(17) 0.167(13) Uiso 1 1 d D . .
H40F H 1.6637 0.3635 0.7255 0.200 Uiso 1 1 calc R . .
H40E H 1.6758 0.3915 0.6683 0.200 Uiso 1 1 calc R . .
C402 C 1.690(2) 0.3013(18) 0.6657(18) 0.177(14) Uiso 1 1 d D . .
H40D H 1.7367 0.3271 0.6596 0.213 Uiso 1 1 calc R . .
H40C H 1.7073 0.2864 0.7042 0.213 Uiso 1 1 calc R . .
C401 C 1.627(2) 0.239(2) 0.604(2) 0.212(17) Uiso 1 1 d D . .
H40B H 1.6423 0.2374 0.5672 0.255 Uiso 1 1 calc R . .
H40A H 1.6184 0.1940 0.6120 0.255 Uiso 1 1 calc R . .
O200 O 1.9883(18) 0.4875(17) 1.1283(17) 0.145(13) Uiso 0.50 1 d PD . .
C201 C 2.035(2) 0.537(2) 1.1148(16) 0.102(14) Uiso 0.50 1 d PD . .
H20A H 2.0062 0.5603 1.0923 0.122 Uiso 0.50 1 calc PR . .
H20B H 2.0498 0.5133 1.0832 0.122 Uiso 0.50 1 calc PR . .
C202 C 2.108(2) 0.591(3) 1.177(2) 0.17(3) Uiso 0.50 1 d PD . .
H20C H 2.1122 0.6398 1.1841 0.204 Uiso 0.50 1 calc PR . .
H20D H 2.1563 0.5927 1.1746 0.204 Uiso 0.50 1 calc PR . .
C203 C 2.099(3) 0.568(3) 1.2305(16) 0.18(3) Uiso 0.50 1 d PD . .
H20D H 2.1329 0.5455 1.2463 0.217 Uiso 0.50 1 calc PR . .
H20E H 2.1118 0.6084 1.2696 0.217 Uiso 0.50 1 calc PR . .
C204 C 2.014(2) 0.515(2) 1.1963(19) 0.113(16) Uiso 0.50 1 d PD . .
H20F H 2.0063 0.4757 1.2136 0.135 Uiso 0.50 1 calc PR . .
H20G H 1.9830 0.5381 1.2056 0.135 Uiso 0.50 1 calc PR . .
O500 O 1.810(3) 0.190(2) 0.726(2) 0.169(16) Uiso 0.50 1 d PD . .
C501 C 1.774(2) 0.153(3) 0.659(2) 0.19(3) Uiso 0.50 1 d PD . .
H50A H 1.7252 0.1563 0.6364 0.227 Uiso 0.50 1 calc PR . .
H50B H 1.7594 0.1013 0.6495 0.227 Uiso 0.50 1 calc PR . .
C502 C 1.830(3) 0.183(4) 0.6333(18) 0.19(3) Uiso 0.50 1 d PD . .
H50C H 1.8205 0.1463 0.5931 0.228 Uiso 0.50 1 calc PR . .
H50D H 1.8260 0.2239 0.6216 0.228 Uiso 0.50 1 calc PR . .
C503 C 1.907(2) 0.207(3) 0.692(2) 0.132(19) Uiso 0.50 1 d PD . .
H50E H 1.9251 0.1706 0.6880 0.158 Uiso 0.50 1 calc PR . .
H50F H 1.9486 0.2531 0.6971 0.158 Uiso 0.50 1 calc PR . .
C504 C 1.890(2) 0.217(3) 0.7487(17) 0.135(19) Uiso 0.50 1 d PD . .
H50G H 1.9106 0.1936 0.7776 0.162 Uiso 0.50 1 calc PR . .
H50H H 1.9165 0.2695 0.7768 0.162 Uiso 0.50 1 calc PR . .
O600 O 1.912(3) 0.023(3) 0.835(2) 0.22(2) Uiso 0.50 1 d PD . .
C601 C 1.851(4) -0.044(3) 0.806(3) 0.17(3) Uiso 0.50 1 d PD . .
H60A H 1.8260 -0.0515 0.8356 0.207 Uiso 0.50 1 calc PR . .
H60B H 1.8709 -0.0786 0.8001 0.207 Uiso 0.50 1 calc PR . .
C602 C 1.791(3) -0.056(2) 0.740(2) 0.15(2) Uiso 0.50 1 d PD . .
H60C H 1.7414 -0.0606 0.7415 0.182 Uiso 0.50 1 calc PR . .
H60D H 1.7776 -0.1006 0.7048 0.182 Uiso 0.50 1 calc PR . .
C603 C 1.830(4) 0.008(3) 0.728(2) 0.20(3) Uiso 0.50 1 d PD . .
H60E H 1.8513 -0.0018 0.6964 0.237 Uiso 0.50 1 calc PR . .
H60F H 1.7923 0.0266 0.7088 0.237 Uiso 0.50 1 calc PR . .
C604 C 1.894(4) 0.059(2) 0.796(3) 0.20(3) Uiso 0.50 1 d PD . .
H60G H 1.9420 0.0888 0.7929 0.245 Uiso 0.50 1 calc PR . .
H60H H 1.8772 0.0916 0.8159 0.245 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'
Cl Cl 0.1484 0.1585 '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
C2A C1A C6A 120.8(12) . . ?
C2A C1A O1A 117.0(11) . . ?
C6A C1A O1A 122.1(11) . . ?
C1A O1A P1 126.9(8) . . ?
O1A P1 C3A1 105.9(5) . . ?
O1A P1 C2A1 100.1(5) . . ?
C3A1 P1 C2A1 104.2(5) . . ?
O1A P1 Au1 118.4(4) . . ?
C3A1 P1 Au1 112.7(3) . . ?
C2A1 P1 Au1 113.8(4) . . ?
P1 Au1 Cl1 175.88(16) . . ?
C1A C2A C3A 116.7(12) . . ?
C1A C2A C7A 123.4(11) . . ?
C3A C2A C7A 119.8(11) . . ?
C2A C3A C4A 123.7(12) . . ?
C5A C4A C3A 115.2(12) . . ?
C5A C4A C7D 122.3(12) . . ?
C3A C4A C7D 122.3(12) . . ?
C6A C5A C4A 122.6(12) . . ?
C6A C5A O2A 120.4(11) . . ?
C4A C5A O2A 117.1(11) . . ?
C5A O2A P2 120.6(8) . . ?
O2A P2 C4A1 98.7(5) . . ?
O2A P2 C5A1 107.2(5) . . ?
C4A1 P2 C5A1 107.4(5) . . ?
O2A P2 Au2 115.0(4) . . ?
C4A1 P2 Au2 115.2(4) . . ?
C5A1 P2 Au2 112.2(3) . . ?
P2 Au2 Cl2 177.97(14) . . ?
C5A C6A C1A 120.9(12) . . ?
C2A C7A C2B 112.0(11) . . ?
C2A C7A C8A 108.7(11) . . ?
C2B C7A C8A 112.6(11) . . ?
C9A C8A C7A 115.9(11) . . ?
C1A1 C9A C8A 113.9(12) . . ?
C1A2 C1A1 C1A6 120.0 . . ?
C1A2 C1A1 C9A 119.2(11) . . ?
C1A6 C1A1 C9A 120.8(11) . . ?
C1A1 C1A2 C1A3 120.0 . . ?
C1A4 C1A3 C1A2 120.0 . . ?
C1A3 C1A4 C1A5 120.0 . . ?
C1A6 C1A5 C1A4 120.0 . . ?
C1A5 C1A6 C1A1 120.0 . . ?
C2A2 C2A1 C2A6 120.0 . . ?
C2A2 C2A1 P1 119.2(6) . . ?
C2A6 C2A1 P1 120.7(6) . . ?
C2A1 C2A2 C2A3 120.0 . . ?
C2A2 C2A3 C2A4 120.0 . . ?
C2A5 C2A4 C2A3 120.0 . . ?
C2A4 C2A5 C2A6 120.0 . . ?
C2A5 C2A6 C2A1 120.0 . . ?
C3A2 C3A1 C3A6 120.0 . . ?
C3A2 C3A1 P1 122.4(5) . . ?
C3A6 C3A1 P1 117.6(5) . . ?
C3A3 C3A2 C3A1 120.0 . . ?
C3A2 C3A3 C3A4 120.0 . . ?
C3A3 C3A4 C3A5 120.0 . . ?
C3A6 C3A5 C3A4 120.0 . . ?
C3A5 C3A6 C3A1 120.0 . . ?
C4A2 C4A1 C4A6 120.0 . . ?
C4A2 C4A1 P2 121.5(6) . . ?
C4A6 C4A1 P2 118.2(6) . . ?
C4A1 C4A2 C4A3 120.0 . . ?
C4A2 C4A3 C4A4 120.0 . . ?
C4A3 C4A4 C4A5 120.0 . . ?
C4A6 C4A5 C4A4 120.0 . . ?
C4A5 C4A6 C4A1 120.0 . . ?
C5A2 C5A1 C5A6 120.0 . . ?
C5A2 C5A1 P2 120.1(5) . . ?
C5A6 C5A1 P2 119.8(5) . . ?
C5A3 C5A2 C5A1 120.0 . . ?
C5A2 C5A3 C5A4 120.0 . . ?
C5A3 C5A4 C5A5 120.0 . . ?
C5A6 C5A5 C5A4 120.0 . . ?
C5A5 C5A6 C5A1 120.0 . . ?
C6B C1B C2B 122.4(13) . . ?
C6B C1B O1B 119.0(15) . . ?
C2B C1B O1B 118.4(12) . . ?
C10B O1B C1B 115(2) . . ?
O1B C10B O2B 131(3) . . ?
O1B C10B C2B1 117(2) . . ?
O2B C10B C2B1 112(3) . . ?
C1B C2B C3B 116.8(12) . . ?
C1B C2B C7A 120.4(12) . . ?
C3B C2B C7A 122.8(13) . . ?
C4B C3B C2B 121.6(14) . . ?
C3B C4B C5B 118.9(12) . . ?
C3B C4B C7B 120.3(13) . . ?
C5B C4B C7B 120.8(11) . . ?
C6B C5B O3B 121.4(14) . . ?
C6B C5B C4B 119.4(12) . . ?
O3B C5B C4B 119.2(12) . . ?
C5B O3B C12B 117.2(11) . . ?
O4B C12B O3B 123.6(14) . . ?
O4B C12B C3B1 128.2(15) . . ?
O3B C12B C3B1 108.2(14) . . ?
C1B C6B C5B 121.0(15) . . ?
C4C C7B C8B 110.7(12) . . ?
C4C C7B C4B 112.3(11) . . ?
C8B C7B C4B 116.4(11) . . ?
C7B C8B C9B 112.0(13) . . ?
C1B1 C9B C8B 113.0(14) . . ?
C1B2 C1B1 C1B6 120.0 . . ?
C1B2 C1B1 C9B 118.5(10) . . ?
C1B6 C1B1 C9B 121.5(10) . . ?
C1B1 C1B2 C1B3 120.0 . . ?
C1B4 C1B3 C1B2 120.0 . . ?
C1B5 C1B4 C1B3 120.0 . . ?
C1B6 C1B5 C1B4 120.0 . . ?
C1B5 C1B6 C1B1 120.0 . . ?
C2B6 C2B1 C2B2 119(2) . . ?
C2B6 C2B1 C10B 125(3) . . ?
C2B2 C2B1 C10B 116(2) . . ?
C2B3 C2B2 C2B1 118.0(18) . . ?
C2B4 C2B3 C2B2 115(2) . . ?
C2B5 C2B4 C2B3 121(2) . . ?
C2B5 C2B4 C11B 116(3) . . ?
C2B3 C2B4 C11B 123(3) . . ?
C2B6 C2B5 C2B4 124(3) . . ?
C2B5 C2B6 C2B1 123(3) . . ?
C3B2 C3B1 C3B6 120.6(16) . . ?
C3B2 C3B1 C12B 124.0(15) . . ?
C3B6 C3B1 C12B 115.3(16) . . ?
C3B3 C3B2 C3B1 120.5(17) . . ?
C3B2 C3B3 C3B4 118.3(18) . . ?
C3B5 C3B4 C3B3 122.7(17) . . ?
C3B5 C3B4 C13B 120.3(18) . . ?
C3B3 C3B4 C13B 117(2) . . ?
C3B4 C3B5 C3B6 119.7(16) . . ?
C3B5 C3B6 C3B1 118.1(18) . . ?
C6C C1C C2C 120.8(12) . . ?
C6C C1C O1C 122.3(11) . . ?
C2C C1C O1C 116.9(11) . . ?
C1C O1C P3 124.5(8) . . ?
O1C P3 C2C1 101.3(5) . . ?
O1C P3 C3C1 105.0(5) . . ?
C2C1 P3 C3C1 103.5(5) . . ?
O1C P3 Au3 119.9(4) . . ?
C2C1 P3 Au3 113.3(3) . . ?
C3C1 P3 Au3 112.0(3) . . ?
P3 Au3 Cl3 174.67(17) . . ?
C1C C2C C3C 117.6(11) . . ?
C1C C2C C7C 123.0(11) . . ?
C3C C2C C7C 119.2(11) . . ?
C2C C3C C4C 124.2(12) . . ?
C3C C4C C5C 115.0(12) . . ?
C3C C4C C7B 123.6(12) . . ?
C5C C4C C7B 121.2(12) . . ?
C6C C5C O2C 120.3(11) . . ?
C6C C5C C4C 122.1(12) . . ?
O2C C5C C4C 117.5(11) . . ?
C5C O2C P4 121.7(8) . . ?
O2C P4 C4C1 99.2(5) . . ?
O2C P4 C5C1 106.6(5) . . ?
C4C1 P4 C5C1 106.4(5) . . ?
O2C P4 Au4 115.3(4) . . ?
C4C1 P4 Au4 115.1(4) . . ?
C5C1 P4 Au4 112.8(3) . . ?
P4 Au4 Cl4 177.41(14) . . ?
C1C C6C C5C 120.3(11) . . ?
C2C C7C C2D 111.5(11) . . ?
C2C C7C C8C 109.4(11) . . ?
C2D C7C C8C 112.2(10) . . ?
C9C C8C C7C 113.1(12) . . ?
C1C1 C9C C8C 112.5(12) . . ?
C1C2 C1C1 C1C6 120.0 . . ?
C1C2 C1C1 C9C 118.4(12) . . ?
C1C6 C1C1 C9C 121.6(12) . . ?
C1C1 C1C2 C1C3 120.0 . . ?
C1C4 C1C3 C1C2 120.0 . . ?
C1C3 C1C4 C1C5 120.0 . . ?
C1C4 C1C5 C1C6 120.0 . . ?
C1C5 C1C6 C1C1 120.0 . . ?
C2C2 C2C1 C2C6 120.0 . . ?
C2C2 C2C1 P3 121.3(5) . . ?
C2C6 C2C1 P3 118.7(5) . . ?
C2C1 C2C2 C2C3 120.0 . . ?
C2C2 C2C3 C2C4 120.0 . . ?
C2C5 C2C4 C2C3 120.0 . . ?
C2C6 C2C5 C2C4 120.0 . . ?
C2C5 C2C6 C2C1 120.0 . . ?
C3C2 C3C1 C3C6 120.0 . . ?
C3C2 C3C1 P3 117.0(5) . . ?
C3C6 C3C1 P3 122.9(5) . . ?
C3C1 C3C2 C3C3 120.0 . . ?
C3C4 C3C3 C3C2 120.0 . . ?
C3C3 C3C4 C3C5 120.0 . . ?
C3C6 C3C5 C3C4 120.0 . . ?
C3C5 C3C6 C3C1 120.0 . . ?
C4C2 C4C1 C4C6 120.0 . . ?
C4C2 C4C1 P4 122.6(5) . . ?
C4C6 C4C1 P4 117.3(5) . . ?
C4C3 C4C2 C4C1 120.0 . . ?
C4C4 C4C3 C4C2 120.0 . . ?
C4C3 C4C4 C4C5 120.0 . . ?
C4C6 C4C5 C4C4 120.0 . . ?
C4C5 C4C6 C4C1 120.0 . . ?
C5C2 C5C1 C5C6 120.0 . . ?
C5C2 C5C1 P4 120.9(6) . . ?
C5C6 C5C1 P4 119.0(5) . . ?
C5C3 C5C2 C5C1 120.0 . . ?
C5C2 C5C3 C5C4 120.0 . . ?
C5C5 C5C4 C5C3 120.0 . . ?
C5C4 C5C5 C5C6 120.0 . . ?
C5C5 C5C6 C5C1 120.0 . . ?
C2D C1D C6D 121.6(12) . . ?
C2D C1D O1D 117.6(11) . . ?
C6D C1D O1D 120.6(13) . . ?
C10D O1D C1D 117.6(12) . . ?
O2D C10D O1D 124.4(14) . . ?
O2D C10D C2D1 126.0(16) . . ?
O1D C10D C2D1 109.3(15) . . ?
C1D C2D C3D 118.0(12) . . ?
C1D C2D C7C 121.1(11) . . ?
C3D C2D C7C 120.8(13) . . ?
C4D C3D C2D 122.2(13) . . ?
C5D C4D C3D 115.1(12) . . ?
C5D C4D C7D 121.3(12) . . ?
C3D C4D C7D 123.6(14) . . ?
C6D C5D C4D 124.0(13) . . ?
C6D C5D O3D 120.1(14) . . ?
C4D C5D O3D 115.8(11) . . ?
C12D O3D C5D 116.6(12) . . ?
O4D C12D O3D 124.5(15) . . ?
O4D C12D C3D1 125.8(16) . . ?
O3D C12D C3D1 109.7(17) . . ?
C5D C6D C1D 118.9(15) . . ?
C4A C7D C8D 110.2(11) . . ?
C4A C7D C4D 113.0(11) . . ?
C8D C7D C4D 114.9(11) . . ?
C7D C8D C9D 112.5(12) . . ?
C1D1 C9D C8D 114.5(13) . . ?
C1D2 C1D1 C1D6 120.0 . . ?
C1D2 C1D1 C9D 120.6(10) . . ?
C1D6 C1D1 C9D 119.4(10) . . ?
C1D1 C1D2 C1D3 120.0 . . ?
C1D4 C1D3 C1D2 120.0 . . ?
C1D3 C1D4 C1D5 120.0 . . ?
C1D6 C1D5 C1D4 120.0 . . ?
C1D5 C1D6 C1D1 120.0 . . ?
C2D6 C2D1 C2D2 119.9(16) . . ?
C2D6 C2D1 C10D 117.2(17) . . ?
C2D2 C2D1 C10D 122.7(15) . . ?
C2D1 C2D2 C2D3 121.9(17) . . ?
C2D2 C2D3 C2D4 116.8(19) . . ?
C2D3 C2D4 C2D5 122.2(17) . . ?
C2D3 C2D4 C11D 123(2) . . ?
C2D5 C2D4 C11D 115(2) . . ?
C2D6 C2D5 C2D4 117.8(19) . . ?
C2D1 C2D6 C2D5 121(2) . . ?
C3D2 C3D1 C3D6 120.9(15) . . ?
C3D2 C3D1 C12D 121.6(16) . . ?
C3D6 C3D1 C12D 117.3(16) . . ?
C3D1 C3D2 C3D3 120.2(18) . . ?
C3D4 C3D3 C3D2 117.2(19) . . ?
C3D5 C3D4 C3D3 123.3(17) . . ?
C3D5 C3D4 C13D 119.9(19) . . ?
C3D3 C3D4 C13D 117(2) . . ?
C3D4 C3D5 C3D6 119.9(18) . . ?
C3D5 C3D6 C3D1 118.5(18) . . ?
C101 O100 C104 108(2) . . ?
O100 C101 C102 105(3) . . ?
C101 C102 C103 110(3) . . ?
C102 C103 C104 102(2) . . ?
O100 C104 C103 106(2) . . ?
C301 O300 C304 117(3) . . ?
O300 C301 C302 101(3) . . ?
C301 C302 C303 112(3) . . ?
C304 C303 C302 102(3) . . ?
O300 C304 C303 107(3) . . ?
C401 O400 C404 112(3) . . ?
O400 C404 C403 106(3) . . ?
C404 C403 C402 107(3) . . ?
C401 C402 C403 105(3) . . ?
O400 C401 C402 109(3) . . ?
C201 O200 C204 107.0(14) . . ?
O200 C201 C202 111.4(12) . . ?
C201 C202 C203 103.5(11) . . ?
C204 C203 C202 102.5(13) . . ?
O200 C204 C203 109.0(15) . . ?
C501 O500 C504 107.1(14) . . ?
O500 C501 C502 108.8(17) . . ?
C503 C502 C501 101.0(15) . . ?
C504 C503 C502 103.0(13) . . ?
O500 C504 C503 110.7(12) . . ?
C601 O600 C604 107.8(14) . . ?
O600 C601 C602 112.1(12) . . ?
C601 C602 C603 103.0(13) . . ?
C604 C603 C602 102.4(14) . . ?
O600 C604 C603 109.7(16) . . ?
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
C1A C2A 1.379(17) . ?
C1A C6A 1.381(18) . ?
C1A O1A 1.400(15) . ?
O1A P1 1.615(9) . ?
P1 C3A1 1.803(8) . ?
P1 C2A1 1.809(8) . ?
P1 Au1 2.217(4) . ?
Au1 Cl1 2.274(4) . ?
C2A C3A 1.404(18) . ?
C2A C7A 1.517(18) . ?
C3A C4A 1.418(18) . ?
C4A C5A 1.378(18) . ?
C4A C7D 1.504(18) . ?
C5A C6A 1.361(18) . ?
C5A O2A 1.402(15) . ?
O2A P2 1.635(9) . ?
P2 C4A1 1.796(8) . ?
P2 C5A1 1.800(8) . ?
P2 Au2 2.217(4) . ?
Au2 Cl2 2.280(4) . ?
C7A C2B 1.551(18) . ?
C7A C8A 1.58(2) . ?
C8A C9A 1.496(19) . ?
C9A C1A1 1.449(17) . ?
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 1.34(2) . ?
C1B C2B 1.36(2) . ?
C1B O1B 1.47(2) . ?
O1B C10B 1.11(3) . ?
C10B O2B 1.25(3) . ?
C10B C2B1 1.64(4) . ?
C2B C3B 1.412(18) . ?
C3B C4B 1.363(18) . ?
C4B C5B 1.39(2) . ?
C4B C7B 1.546(18) . ?
C5B C6B 1.37(2) . ?
C5B O3B 1.379(15) . ?
O3B C12B 1.383(17) . ?
C12B O4B 1.165(18) . ?
C12B C3B1 1.51(2) . ?
C7B C4C 1.493(18) . ?
C7B C8B 1.51(2) . ?
C8B C9B 1.53(2) . ?
C9B C1B1 1.509(19) . ?
C1B1 C1B2 1.3900 . ?
C1B1 C1B6 1.3900 . ?
C1B2 C1B3 1.3900 . ?
C1B3 C1B4 1.3900 . ?
C1B4 C1B5 1.3900 . ?
C1B5 C1B6 1.3900 . ?
C2B1 C2B6 1.29(3) . ?
C2B1 C2B2 1.43(3) . ?
C2B2 C2B3 1.42(3) . ?
C2B3 C2B4 1.41(3) . ?
C2B4 C2B5 1.29(3) . ?
C2B4 C11B 1.54(3) . ?
C2B5 C2B6 1.28(3) . ?
C3B1 C3B2 1.38(2) . ?
C3B1 C3B6 1.43(2) . ?
C3B2 C3B3 1.38(2) . ?
C3B3 C3B4 1.40(3) . ?
C3B4 C3B5 1.37(3) . ?
C3B4 C13B 1.59(2) . ?
C3B5 C3B6 1.39(2) . ?
C1C C6C 1.372(17) . ?
C1C C2C 1.391(17) . ?
C1C O1C 1.400(14) . ?
O1C P3 1.626(9) . ?
P3 C2C1 1.797(8) . ?
P3 C3C1 1.803(8) . ?
P3 Au3 2.213(4) . ?
Au3 Cl3 2.270(4) . ?
C2C C3C 1.394(18) . ?
C2C C7C 1.526(17) . ?
C3C C4C 1.402(18) . ?
C4C C5C 1.411(18) . ?
C5C C6C 1.384(17) . ?
C5C O2C 1.386(14) . ?
O2C P4 1.626(10) . ?
P4 C4C1 1.797(8) . ?
P4 C5C1 1.806(8) . ?
P4 Au4 2.223(4) . ?
Au4 Cl4 2.268(4) . ?
C7C C2D 1.548(18) . ?
C7C C8C 1.58(2) . ?
C8C C9C 1.523(19) . ?
C9C C1C1 1.446(19) . ?
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 . ?
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 1.353(19) . ?
C1D C6D 1.363(19) . ?
C1D O1D 1.405(15) . ?
O1D C10D 1.363(19) . ?
C10D O2D 1.168(19) . ?
C10D C2D1 1.51(2) . ?
C2D C3D 1.402(18) . ?
C3D C4D 1.391(18) . ?
C4D C5D 1.38(2) . ?
C4D C7D 1.543(18) . ?
C5D C6D 1.35(2) . ?
C5D O3D 1.443(16) . ?
O3D C12D 1.370(19) . ?
C12D O4D 1.19(2) . ?
C12D C3D1 1.52(2) . ?
C7D C8D 1.54(2) . ?
C8D C9D 1.547(19) . ?
C9D C1D1 1.458(19) . ?
C1D1 C1D2 1.3900 . ?
C1D1 C1D6 1.3900 . ?
C1D2 C1D3 1.3900 . ?
C1D3 C1D4 1.3900 . ?
C1D4 C1D5 1.3900 . ?
C1D5 C1D6 1.3900 . ?
C2D1 C2D6 1.34(2) . ?
C2D1 C2D2 1.38(2) . ?
C2D2 C2D3 1.38(2) . ?
C2D3 C2D4 1.38(3) . ?
C2D4 C2D5 1.39(3) . ?
C2D4 C11D 1.60(2) . ?
C2D5 C2D6 1.38(2) . ?
C3D1 C3D2 1.38(2) . ?
C3D1 C3D6 1.40(2) . ?
C3D2 C3D3 1.38(2) . ?
C3D3 C3D4 1.38(3) . ?
C3D4 C3D5 1.36(3) . ?
C3D4 C13D 1.63(3) . ?
C3D5 C3D6 1.36(2) . ?
O100 C101 1.408(17) . ?
O100 C104 1.412(17) . ?
C101 C102 1.443(18) . ?
C102 C103 1.458(18) . ?
C103 C104 1.474(17) . ?
O300 C301 1.356(19) . ?
O300 C304 1.376(18) . ?
C301 C302 1.458(19) . ?
C302 C303 1.491(19) . ?
C303 C304 1.453(19) . ?
O400 C401 1.394(19) . ?
O400 C404 1.408(18) . ?
C404 C403 1.469(18) . ?
C403 C402 1.497(18) . ?
C402 C401 1.461(19) . ?
O200 C201 1.324(17) . ?
O200 C204 1.362(18) . ?
C201 C202 1.463(18) . ?
C202 C203 1.472(18) . ?
C203 C204 1.459(18) . ?
O500 C501 1.338(18) . ?
O500 C504 1.349(17) . ?
C501 C502 1.470(19) . ?
C502 C503 1.469(19) . ?
C503 C504 1.457(17) . ?
O600 C601 1.327(17) . ?
O600 C604 1.347(18) . ?
C601 C602 1.448(18) . ?
C602 C603 1.475(19) . ?
C603 C604 1.462(19) . ?
