#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/43/4314352.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_4314352
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            'C125.2 H102.4 Au4 Cl6.4 O16.5 P4'
_chemical_formula_weight         3009.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.4960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.94390(10)
_cell_length_b                   17.58260(10)
_cell_length_c                   36.7552(3)
_cell_measurement_temperature    200(2)
_cell_volume                     12238.36(14)
_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 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0056
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            116965
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    5.034
_exptl_absorpt_correction_T_max  0.5189
_exptl_absorpt_correction_T_min  0.1436
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shoebox
_exptl_crystal_F_000             5882
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.582
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1286
_refine_ls_number_reflns         27251
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0898P)²+52.5070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1759
_reflns_number_gt                18245
_reflns_number_total             27251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034430csi20030423_013503_01.cif
_cod_data_source_block           6a
_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_formula_sum        'C125.20 H102.40 Au4 Cl6.40 O16.50 P4'
_cod_database_code               4314352
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.675002(17) 0.328843(18) -0.193245(8) 0.04215(9) Uani 1 1 d . . .
Au2 Au 0.779283(19) -0.03061(2) -0.152806(10) 0.05077(10) Uani 1 1 d . . .
Au3 Au 0.737750(19) 0.495789(19) 0.174444(10) 0.04982(10) Uani 1 1 d . . .
Au4 Au 0.845205(19) 0.16759(2) 0.219215(9) 0.04882(10) Uani 1 1 d . . .
P1 P 0.60343(11) 0.24494(11) -0.16846(5) 0.0360(4) Uani 1 1 d . . .
P2 P 0.85071(11) 0.06721(12) -0.16007(6) 0.0387(4) Uani 1 1 d . . .
P3 P 0.66452(11) 0.40461(12) 0.18983(5) 0.0372(4) Uani 1 1 d . . .
P4 P 0.91639(11) 0.25364(12) 0.19663(5) 0.0377(4) Uani 1 1 d . . .
Cl1 Cl 0.74741(13) 0.41732(13) -0.21825(7) 0.0590(6) Uani 1 1 d . . .
Cl2 Cl 0.70933(14) -0.13551(14) -0.14663(8) 0.0706(7) Uani 1 1 d . . .
Cl3 Cl 0.81120(17) 0.58493(17) 0.15176(10) 0.0915(10) Uani 1 1 d . . .
Cl4 Cl 0.77459(17) 0.07713(18) 0.24290(8) 0.0867(9) Uani 1 1 d . . .
O1A O 0.6183(3) 0.2287(3) -0.12549(13) 0.0360(11) Uani 1 1 d . . .
O2A O 0.8561(3) 0.1282(3) -0.12696(14) 0.0417(13) Uani 1 1 d . . .
O1B O 0.5814(4) 0.2044(5) 0.08724(16) 0.071(2) Uani 1 1 d . . .
O2B O 0.4811(4) 0.2720(4) 0.08830(19) 0.0665(18) Uani 1 1 d . . .
O3B O 0.5239(4) 0.2064(5) 0.13631(17) 0.076(2) Uani 1 1 d . . .
O4B O 0.5808(3) 0.1605(3) -0.04137(16) 0.0493(14) Uani 1 1 d . . .
O5B O 0.6660(4) 0.0728(4) -0.0239(2) 0.073(2) Uani 1 1 d . . .
O6B O 0.5986(4) 0.0648(4) -0.07614(19) 0.072(2) Uani 1 1 d . . .
O1C O 0.6586(3) 0.3422(3) 0.15709(14) 0.0435(13) Uani 1 1 d . B .
O2C O 0.9052(3) 0.2720(3) 0.15364(13) 0.0412(12) Uani 1 1 d . B .
O1D O 0.8327(3) 0.1213(3) 0.09508(15) 0.0499(14) Uani 1 1 d . B .
O2D O 0.7155(3) 0.1202(4) 0.08232(18) 0.0604(17) Uani 1 1 d . . .
O3D O 0.7616(4) 0.1097(4) 0.13952(16) 0.0598(17) Uani 1 1 d . . .
O4D O 0.8182(4) 0.0370(4) -0.02984(17) 0.0660(19) Uani 1 1 d D . .
C1A C 0.6857(4) 0.2175(4) -0.10942(19) 0.0307(15) Uani 1 1 d . . .
C2A C 0.6978(4) 0.2484(4) -0.07514(19) 0.0333(16) Uani 1 1 d . . .
C3A C 0.7631(4) 0.2309(4) -0.0581(2) 0.0375(17) Uani 1 1 d . . .
H3AA H 0.7724 0.2496 -0.0342 0.045 Uiso 1 1 calc R . .
C4A C 0.8137(4) 0.1883(4) -0.0743(2) 0.0375(17) Uani 1 1 d . B .
C5A C 0.8002(4) 0.1642(4) -0.1097(2) 0.0377(17) Uani 1 1 d . . .
C6A C 0.7369(4) 0.1775(4) -0.1274(2) 0.0358(16) Uani 1 1 d . . .
H6AA H 0.7284 0.1595 -0.1515 0.043 Uiso 1 1 calc R . .
C7A C 0.6444(4) 0.2996(4) -0.05659(19) 0.0354(16) Uani 1 1 d . . .
H7AA H 0.5987 0.2938 -0.0705 0.042 Uiso 1 1 calc R . .
C8A C 0.6656(5) 0.3829(4) -0.0597(2) 0.0438(19) Uani 1 1 d . . .
H8AA H 0.7134 0.3898 -0.0486 0.053 Uiso 1 1 calc R . .
H8AB H 0.6324 0.4144 -0.0458 0.053 Uiso 1 1 calc R . .
C9A C 0.6659(5) 0.4112(5) -0.0995(2) 0.053(2) Uani 1 1 d . . .
H9AA H 0.6985 0.3789 -0.1133 0.064 Uiso 1 1 calc R . .
H9AB H 0.6179 0.4044 -0.1104 0.064 Uiso 1 1 calc R . .
C1A1 C 0.6874(4) 0.4934(3) -0.10398(18) 0.050(2) Uani 1 1 d G . .
C1A2 C 0.7413(4) 0.5103(3) -0.12765(17) 0.068(3) Uani 1 1 d G . .
H1AA H 0.7643 0.4705 -0.1402 0.082 Uiso 1 1 calc R . .
C1A3 C 0.7615(4) 0.5854(4) -0.13296(19) 0.085(4) Uani 1 1 d G . .
H1AB H 0.7983 0.5969 -0.1491 0.102 Uiso 1 1 calc R . .
C1A4 C 0.7278(5) 0.6436(3) -0.1146(2) 0.088(4) Uani 1 1 d G . .
H1AC H 0.7416 0.6949 -0.1182 0.106 Uiso 1 1 calc R . .
C1A5 C 0.6739(4) 0.6267(3) -0.0909(2) 0.093(4) Uani 1 1 d G . .
H1AD H 0.6509 0.6665 -0.0784 0.112 Uiso 1 1 calc R . .
C1A6 C 0.6538(4) 0.5516(4) -0.08563(19) 0.079(3) Uani 1 1 d G . .
H1AE H 0.6169 0.5400 -0.0695 0.095 Uiso 1 1 calc R . .
C2A1 C 0.5116(4) 0.2720(5) -0.1661(2) 0.0419(18) Uani 1 1 d . . .
C2A2 C 0.4653(5) 0.2304(6) -0.1474(3) 0.064(3) Uani 1 1 d . . .
H2AA H 0.4807 0.1865 -0.1344 0.076 Uiso 1 1 calc R . .
C2A3 C 0.3946(6) 0.2524(7) -0.1473(4) 0.082(3) Uani 1 1 d . . .
H2AB H 0.3622 0.2231 -0.1338 0.099 Uiso 1 1 calc R . .
C2A4 C 0.3713(6) 0.3124(7) -0.1653(4) 0.077(3) Uani 1 1 d . . .
H2AC H 0.3228 0.3258 -0.1648 0.092 Uiso 1 1 calc R . .
C2A5 C 0.4172(6) 0.3556(6) -0.1847(3) 0.070(3) Uani 1 1 d . . .
H2AD H 0.4007 0.3990 -0.1977 0.084 Uiso 1 1 calc R . .
C2A6 C 0.4880(5) 0.3357(5) -0.1852(3) 0.056(2) Uani 1 1 d . . .
H2AE H 0.5202 0.3655 -0.1985 0.067 Uiso 1 1 calc R . .
C3A1 C 0.6046(4) 0.1534(4) -0.1903(2) 0.0395(18) Uani 1 1 d . . .
C3A2 C 0.5899(6) 0.0859(5) -0.1711(3) 0.059(2) Uani 1 1 d . . .
H3AB H 0.5786 0.0882 -0.1461 0.071 Uiso 1 1 calc R . .
C3A3 C 0.5920(6) 0.0173(6) -0.1883(3) 0.067(3) Uani 1 1 d . . .
H3AC H 0.5838 -0.0283 -0.1752 0.080 Uiso 1 1 calc R . .
C3A4 C 0.6058(6) 0.0143(6) -0.2245(4) 0.074(3) Uani 1 1 d . . .
H3AD H 0.6080 -0.0336 -0.2363 0.088 Uiso 1 1 calc R . .
C3A5 C 0.6165(6) 0.0797(7) -0.2441(3) 0.077(3) Uani 1 1 d . . .
H3AE H 0.6234 0.0775 -0.2696 0.092 Uiso 1 1 calc R . .
C3A6 C 0.6170(5) 0.1484(6) -0.2262(3) 0.060(2) Uani 1 1 d . . .
H3AF H 0.6264 0.1936 -0.2394 0.072 Uiso 1 1 calc R . .
C4A1 C 0.9421(5) 0.0413(6) -0.1606(2) 0.050(2) Uani 1 1 d . . .
C4A2 C 0.9914(6) 0.0880(9) -0.1762(3) 0.089(4) Uani 1 1 d . . .
H4AA H 0.9787 0.1349 -0.1874 0.106 Uiso 1 1 calc R . .
C4A3 C 1.0629(7) 0.0616(12) -0.1744(4) 0.114(6) Uani 1 1 d . . .
H4AC H 1.0977 0.0910 -0.1861 0.137 Uiso 1 1 calc R . .
C4A4 C 1.0824(8) 0.0006(10) -0.1581(4) 0.099(5) Uani 1 1 d . . .
H4AD H 1.1311 -0.0125 -0.1566 0.119 Uiso 1 1 calc R . .
C4A5 C 1.0343(8) -0.0452(9) -0.1431(5) 0.116(6) Uani 1 1 d . . .
H4AE H 1.0491 -0.0912 -0.1317 0.140 Uiso 1 1 calc R . .
C4A6 C 0.9636(6) -0.0259(7) -0.1439(4) 0.081(3) Uani 1 1 d . . .
H4AF H 0.9299 -0.0585 -0.1332 0.097 Uiso 1 1 calc R . .
C5A1 C 0.8314(4) 0.1222(4) -0.1999(2) 0.0416(18) Uani 1 1 d . . .
C5A2 C 0.8039(5) 0.0864(6) -0.2313(2) 0.056(2) Uani 1 1 d . . .
H5AA H 0.7914 0.0341 -0.2303 0.067 Uiso 1 1 calc R . .
C5A3 C 0.7947(6) 0.1257(7) -0.2636(3) 0.070(3) Uani 1 1 d . . .
H5AB H 0.7776 0.0997 -0.2847 0.083 Uiso 1 1 calc R . .
C5A4 C 0.8094(6) 0.1988(8) -0.2655(3) 0.071(3) Uani 1 1 d . . .
H5AC H 0.8017 0.2251 -0.2878 0.086 Uiso 1 1 calc R . .
C5A5 C 0.8363(6) 0.2380(6) -0.2351(3) 0.074(3) Uani 1 1 d . . .
H5AD H 0.8466 0.2908 -0.2368 0.089 Uiso 1 1 calc R . .
C5A6 C 0.8478(5) 0.1998(5) -0.2025(3) 0.058(2) Uani 1 1 d . . .
H5AE H 0.8667 0.2262 -0.1819 0.070 Uiso 1 1 calc R . .
C1B C 0.5956(5) 0.2303(6) 0.0522(2) 0.052(2) Uani 1 1 d . . .
C2B C 0.6284(5) 0.2986(6) 0.0483(2) 0.050(2) Uani 1 1 d . B .
C3B C 0.6466(4) 0.3213(5) 0.0123(2) 0.0428(19) Uani 1 1 d . . .
H3BA H 0.6696 0.3687 0.0088 0.051 Uiso 1 1 calc R . .
C4B C 0.6310(4) 0.2747(4) -0.0180(2) 0.0384(17) Uani 1 1 d . . .
C5B C 0.5986(4) 0.2060(5) -0.0111(2) 0.0434(19) Uani 1 1 d . . .
C6B C 0.5807(5) 0.1817(5) 0.0232(2) 0.052(2) Uani 1 1 d . . .
H6BA H 0.5590 0.1336 0.0269 0.062 Uiso 1 1 calc R . .
C7B C 0.6452(5) 0.3502(5) 0.0808(2) 0.053(2) Uani 1 1 d . . .
H7BA H 0.6067 0.3420 0.0985 0.064 Uiso 1 1 calc R A 1
C10B C 0.5218(6) 0.2327(6) 0.1026(3) 0.062(3) Uani 1 1 d . . .
C11B C 0.4621(6) 0.2281(8) 0.1562(3) 0.079(3) Uani 1 1 d . . .
H11A H 0.4190 0.2050 0.1450 0.095 Uiso 1 1 calc R . .
H11B H 0.4565 0.2840 0.1562 0.095 Uiso 1 1 calc R . .
C12B C 0.4741(6) 0.1992(8) 0.1937(4) 0.081(4) Uani 1 1 d . . .
C13B C 0.4837(8) 0.1776(9) 0.2238(5) 0.106(5) Uani 1 1 d . . .
H13F H 0.4915 0.1602 0.2480 0.127 Uiso 1 1 calc R . .
C14B C 0.6194(6) 0.0960(6) -0.0446(3) 0.061(2) Uani 1 1 d . E .
C8B1 C 0.6462(6) 0.4347(6) 0.0727(3) 0.066(3) Uiso 0.50 1 d P B 1
H8BA H 0.6773 0.4469 0.0523 0.079 Uiso 0.50 1 calc PR B 1
H8BB H 0.6606 0.4649 0.0943 0.079 Uiso 0.50 1 calc PR B 1
C9B1 C 0.5583(10) 0.4479(11) 0.0610(5) 0.051(4) Uiso 0.50 1 d P B 1
H9BA H 0.5435 0.4135 0.0409 0.061 Uiso 0.50 1 calc PR B 1
H9BB H 0.5281 0.4385 0.0821 0.061 Uiso 0.50 1 calc PR B 1
C1B1 C 0.5534(8) 0.5320(6) 0.0488(3) 0.051(4) Uiso 0.50 1 d PG B 1
C1B2 C 0.5471(9) 0.5888(9) 0.0748(3) 0.085(8) Uiso 0.50 1 d PG B 1
H1BA H 0.5451 0.5758 0.0999 0.102 Uiso 0.50 1 calc PR B 1
C1B3 C 0.5435(10) 0.6646(8) 0.0642(4) 0.082(7) Uiso 0.50 1 d PG B 1
H1BB H 0.5392 0.7034 0.0820 0.099 Uiso 0.50 1 calc PR B 1
C1B4 C 0.5464(9) 0.6836(6) 0.0276(4) 0.085(7) Uiso 0.50 1 d PG B 1
H1BC H 0.5440 0.7354 0.0203 0.101 Uiso 0.50 1 calc PR B 1
C1B5 C 0.5527(8) 0.6268(8) 0.0016(3) 0.077(6) Uiso 0.50 1 d PG B 1
H1BD H 0.5547 0.6398 -0.0235 0.092 Uiso 0.50 1 calc PR B 1
C1B6 C 0.5563(8) 0.5510(7) 0.0122(3) 0.058(5) Uiso 0.50 1 d PG B 1
H1BE H 0.5606 0.5122 -0.0056 0.069 Uiso 0.50 1 calc PR B 1
C8B2 C 0.6462(6) 0.4347(6) 0.0727(3) 0.066(3) Uiso 0.50 1 d P B 2
H8BA H 0.6587 0.4611 0.0957 0.079 Uiso 0.50 1 calc PR B 2
H8BB H 0.6853 0.4438 0.0559 0.079 Uiso 0.50 1 calc PR B 2
C9B2 C 0.5839(10) 0.4724(10) 0.0572(5) 0.044(4) Uiso 0.50 1 d P B 2
H9BC H 0.5463 0.4686 0.0753 0.053 Uiso 0.50 1 calc PR B 2
H9BD H 0.5679 0.4423 0.0357 0.053 Uiso 0.50 1 calc PR B 2
C1B1 C 0.5874(8) 0.5552(7) 0.0452(4) 0.047(4) Uiso 0.50 1 d PG B 2
C1B2 C 0.5627(8) 0.6125(8) 0.0676(4) 0.069(6) Uiso 0.50 1 d PG B 2
H1BF H 0.5455 0.6003 0.0910 0.083 Uiso 0.50 1 calc PR B 2
C1B3 C 0.5633(10) 0.6876(7) 0.0559(5) 0.082(7) Uiso 0.50 1 d PG B 2
H1BG H 0.5464 0.7268 0.0712 0.099 Uiso 0.50 1 calc PR B 2
C1B4 C 0.5886(11) 0.7055(8) 0.0218(6) 0.109(9) Uiso 0.50 1 d PG B 2
H1BH H 0.5890 0.7569 0.0138 0.131 Uiso 0.50 1 calc PR B 2
C1B5 C 0.6132(12) 0.6482(12) -0.0006(4) 0.166(16) Uiso 0.50 1 d PG B 2
H1BI H 0.6305 0.6604 -0.0239 0.199 Uiso 0.50 1 calc PR B 2
C1B6 C 0.6127(11) 0.5730(10) 0.0111(4) 0.143(13) Uiso 0.50 1 d PG B 2
H1BJ H 0.6295 0.5339 -0.0042 0.172 Uiso 0.50 1 calc PR B 2
C1C C 0.7194(4) 0.3247(4) 0.1376(2) 0.0380(17) Uani 1 1 d . . .
C2C C 0.7141(5) 0.3249(5) 0.1001(2) 0.0432(19) Uani 1 1 d . B .
C3C C 0.7737(4) 0.3048(5) 0.0817(2) 0.0425(19) Uani 1 1 d . . .
H3CA H 0.7713 0.3048 0.0559 0.051 Uiso 1 1 calc R B .
C4C C 0.8362(4) 0.2848(4) 0.09859(19) 0.0367(17) Uani 1 1 d . B .
C5C C 0.8387(4) 0.2884(4) 0.13639(19) 0.0336(16) Uani 1 1 d . . .
C6C C 0.7816(4) 0.3066(4) 0.1560(2) 0.0387(17) Uani 1 1 d . B .
H6CA H 0.7843 0.3069 0.1818 0.046 Uiso 1 1 calc R . .
C7C C 0.9002(4) 0.2603(4) 0.0763(2) 0.0378(17) Uani 1 1 d . . .
H7CA H 0.9342 0.2350 0.0937 0.045 Uiso 1 1 calc R B .
C8C C 0.9378(5) 0.3276(6) 0.0610(2) 0.054(2) Uani 1 1 d . B .
H8CA H 0.9056 0.3534 0.0433 0.065 Uiso 1 1 calc R . .
H8CB H 0.9789 0.3090 0.0475 0.065 Uiso 1 1 calc R . .
C9C C 0.9641(6) 0.3867(6) 0.0894(3) 0.071(3) Uani 1 1 d . . .
H9CA H 0.9230 0.4105 0.1009 0.085 Uiso 1 1 calc R B .
H9CB H 0.9924 0.3606 0.1086 0.085 Uiso 1 1 calc R . .
C1C1 C 1.0085(5) 0.4480(5) 0.0725(2) 0.082(4) Uani 1 1 d G B .
C1C2 C 0.9766(5) 0.5124(6) 0.0576(3) 0.111(5) Uani 1 1 d G . .
H1CA H 0.9268 0.5184 0.0584 0.133 Uiso 1 1 calc R B .
C1C3 C 1.0175(7) 0.5680(5) 0.0414(3) 0.148(8) Uani 1 1 d G B .
H1CB H 0.9957 0.6120 0.0312 0.178 Uiso 1 1 calc R . .
C1C4 C 1.0903(7) 0.5591(7) 0.0401(3) 0.183(12) Uani 1 1 d G . .
H1CC H 1.1183 0.5971 0.0291 0.219 Uiso 1 1 calc R B .
C1C5 C 1.1222(4) 0.4947(8) 0.0551(3) 0.174(11) Uani 1 1 d G B .
H1CD H 1.1720 0.4887 0.0542 0.208 Uiso 1 1 calc R . .
C1C6 C 1.0813(5) 0.4391(6) 0.0713(3) 0.120(6) Uani 1 1 d G . .
H1CE H 1.1031 0.3951 0.0815 0.144 Uiso 1 1 calc R B .
C2C1 C 0.5732(4) 0.4291(5) 0.1928(2) 0.0439(19) Uani 1 1 d . . .
C2C2 C 0.5439(7) 0.4431(10) 0.2260(3) 0.115(6) Uani 1 1 d . . .
H2CA H 0.5708 0.4355 0.2479 0.138 Uiso 1 1 calc R . .
C2C3 C 0.4726(9) 0.4691(11) 0.2271(5) 0.133(7) Uani 1 1 d . . .
H2CB H 0.4539 0.4850 0.2496 0.160 Uiso 1 1 calc R . .
C2C4 C 0.4314(6) 0.4716(7) 0.1965(5) 0.087(4) Uani 1 1 d . . .
H2CC H 0.3820 0.4805 0.1976 0.104 Uiso 1 1 calc R . .
C2C5 C 0.4621(7) 0.4613(9) 0.1652(4) 0.102(5) Uani 1 1 d . . .
H2CD H 0.4358 0.4709 0.1433 0.123 Uiso 1 1 calc R . .
C2C6 C 0.5312(6) 0.4372(8) 0.1630(3) 0.093(4) Uani 1 1 d . . .
H2CE H 0.5495 0.4259 0.1398 0.111 Uiso 1 1 calc R . .
C3C1 C 0.6840(4) 0.3503(5) 0.2304(2) 0.0408(18) Uani 1 1 d . . .
C3C2 C 0.7300(5) 0.3763(6) 0.2566(2) 0.059(2) Uani 1 1 d . . .
H3CB H 0.7549 0.4226 0.2534 0.070 Uiso 1 1 calc R . .
C3C3 C 0.7397(7) 0.3332(8) 0.2884(3) 0.081(4) Uani 1 1 d . . .
H3CC H 0.7703 0.3516 0.3074 0.097 Uiso 1 1 calc R . .
C3C4 C 0.7071(7) 0.2677(8) 0.2925(4) 0.087(4) Uani 1 1 d . . .
H3CD H 0.7162 0.2389 0.3140 0.104 Uiso 1 1 calc R . .
C3C5 C 0.6606(8) 0.2401(8) 0.2667(4) 0.094(4) Uani 1 1 d . . .
H3CE H 0.6367 0.1933 0.2703 0.113 Uiso 1 1 calc R . .
C3C6 C 0.6492(7) 0.2818(7) 0.2354(3) 0.079(3) Uani 1 1 d . . .
H3CF H 0.6172 0.2636 0.2171 0.094 Uiso 1 1 calc R . .
C4C1 C 0.9143(4) 0.3442(5) 0.2197(2) 0.0415(18) Uani 1 1 d . . .
C4C2 C 0.9173(5) 0.3431(5) 0.2574(2) 0.052(2) Uani 1 1 d . . .
H4CA H 0.9184 0.2960 0.2700 0.063 Uiso 1 1 calc R . .
C4C3 C 0.9187(5) 0.4099(6) 0.2762(3) 0.063(3) Uani 1 1 d . . .
H4CB H 0.9233 0.4086 0.3020 0.075 Uiso 1 1 calc R . .
C4C4 C 0.9139(5) 0.4786(6) 0.2591(3) 0.061(3) Uani 1 1 d . . .
H4CC H 0.9136 0.5245 0.2727 0.073 Uiso 1 1 calc R . .
C4C5 C 0.9095(6) 0.4801(6) 0.2224(3) 0.070(3) Uani 1 1 d . . .
H4CD H 0.9055 0.5276 0.2102 0.084 Uiso 1 1 calc R . .
C4C6 C 0.9106(5) 0.4128(5) 0.2018(2) 0.054(2) Uani 1 1 d . . .
H4CE H 0.9089 0.4148 0.1760 0.065 Uiso 1 1 calc R . .
C5C1 C 1.0081(4) 0.2265(5) 0.1972(2) 0.0449(19) Uani 1 1 d . . .
C5C2 C 1.0276(5) 0.1592(5) 0.2158(3) 0.052(2) Uani 1 1 d . . .
H5CA H 0.9926 0.1273 0.2259 0.063 Uiso 1 1 calc R . .
C5C3 C 1.0990(5) 0.1400(6) 0.2191(3) 0.063(3) Uani 1 1 d . . .
H5CB H 1.1131 0.0955 0.2321 0.075 Uiso 1 1 calc R . .
C5C4 C 1.1486(5) 0.1857(7) 0.2036(3) 0.064(3) Uani 1 1 d . . .
H5CC H 1.1972 0.1723 0.2056 0.076 Uiso 1 1 calc R . .
C5C5 C 1.1290(5) 0.2500(8) 0.1855(3) 0.077(3) Uani 1 1 d . . .
H5CD H 1.1640 0.2805 0.1745 0.092 Uiso 1 1 calc R . .
C5C6 C 1.0587(5) 0.2718(6) 0.1827(3) 0.063(3) Uani 1 1 d . . .
H5CE H 1.0459 0.3179 0.1708 0.075 Uiso 1 1 calc R . .
C1D C 0.8457(4) 0.1328(5) 0.0579(2) 0.0425(19) Uani 1 1 d . . .
C2D C 0.8777(4) 0.2001(5) 0.0483(2) 0.0413(18) Uani 1 1 d . B .
C3D C 0.8910(4) 0.2095(5) 0.0108(2) 0.045(2) Uani 1 1 d . . .
H3DA H 0.9132 0.2547 0.0028 0.054 Uiso 1 1 calc R B .
C4D C 0.8718(4) 0.1531(5) -0.0147(2) 0.044(2) Uani 1 1 d . B .
C5D C 0.8401(5) 0.0879(5) -0.0026(3) 0.058(3) Uani 1 1 d . B .
C6D C 0.8268(5) 0.0759(5) 0.0335(2) 0.051(2) Uani 1 1 d . B .
H6DA H 0.8054 0.0301 0.0414 0.062 Uiso 1 1 calc R . .
C7D C 0.8829(4) 0.1650(6) -0.0553(2) 0.049(2) Uani 1 1 d . . .
H7DA H 0.8940 0.1135 -0.0651 0.059 Uiso 1 1 calc R B 1
C8D1 C 0.9436(6) 0.2125(6) -0.0642(3) 0.070(3) Uiso 0.70 1 d P B 1
H8DA H 0.9398 0.2629 -0.0525 0.084 Uiso 0.70 1 calc PR B 1
H8DB H 0.9453 0.2199 -0.0909 0.084 Uiso 0.70 1 calc PR B 1
C9D1 C 1.0183(9) 0.1669(11) -0.0487(6) 0.076(5) Uiso 0.70 1 d P B 1
H9DC H 1.0142 0.1537 -0.0227 0.091 Uiso 0.70 1 calc PR B 1
H9DD H 1.0255 0.1194 -0.0626 0.091 Uiso 0.70 1 calc PR B 1
C1D1 C 1.0817(8) 0.2226(9) -0.0540(5) 0.103(6) Uiso 0.70 1 d PG B 1
C1D2 C 1.1072(11) 0.2684(11) -0.0258(4) 0.153(10) Uiso 0.70 1 d PG B 1
H1D2 H 1.0828 0.2710 -0.0036 0.183 Uiso 0.70 1 calc PR B 1
C1D3 C 1.1686(12) 0.3105(11) -0.0300(6) 0.225(18) Uiso 0.70 1 d PG B 1
H1D3 H 1.1860 0.3418 -0.0107 0.270 Uiso 0.70 1 calc PR B 1
C1D4 C 1.2044(9) 0.3068(11) -0.0625(7) 0.182(13) Uiso 0.70 1 d PG B 1
H1D4 H 1.2463 0.3356 -0.0654 0.218 Uiso 0.70 1 calc PR B 1
C1D5 C 1.1789(10) 0.2610(12) -0.0907(5) 0.151(10) Uiso 0.70 1 d PG B 1
H1D5 H 1.2034 0.2584 -0.1129 0.182 Uiso 0.70 1 calc PR B 1
C1D6 C 1.1176(10) 0.2189(10) -0.0865(4) 0.150(10) Uiso 0.70 1 d PG B 1
H1D6 H 1.1001 0.1876 -0.1058 0.180 Uiso 0.70 1 calc PR B 1
C8D2 C 0.9436(6) 0.2125(6) -0.0642(3) 0.070(3) Uiso 0.30 1 d P B 2
H8DA H 0.9330 0.2307 -0.0893 0.084 Uiso 0.30 1 calc PR B 2
H8DB H 0.9396 0.2577 -0.0484 0.084 Uiso 0.30 1 calc PR B 2
C9D2 C 1.018(2) 0.196(2) -0.0639(11) 0.073(10) Uiso 0.30 1 d P B 2
H200 H 1.0459 0.2429 -0.0663 0.087 Uiso 0.30 1 calc PR B 2
H201 H 1.0294 0.1613 -0.0843 0.087 Uiso 0.30 1 calc PR B 2
C1DA C 1.039(2) 0.150(3) -0.0205(9) 0.15(2) Uiso 0.30 1 d PG B 2
C1DB C 1.061(2) 0.208(2) 0.0027(14) 0.14(2) Uiso 0.30 1 d PG B 2
H1DB H 1.0693 0.2572 -0.0066 0.169 Uiso 0.30 1 calc PR B 2
C1DC C 1.070(2) 0.194(2) 0.0398(13) 0.21(4) Uiso 0.30 1 d PG B 2
H1DC H 1.0853 0.2334 0.0557 0.249 Uiso 0.30 1 calc PR B 2
C1DD C 1.058(2) 0.121(3) 0.0535(9) 0.128(19) Uiso 0.30 1 d PG B 2
H1DD H 1.0642 0.1117 0.0788 0.154 Uiso 0.30 1 calc PR B 2
C1DE C 1.036(2) 0.063(2) 0.0302(12) 0.13(2) Uiso 0.30 1 d PG B 2
H1DE H 1.0273 0.0139 0.0396 0.162 Uiso 0.30 1 calc PR B 2
C1DF C 1.026(2) 0.077(2) -0.0068(11) 0.14(2) Uiso 0.30 1 d PG B 2
H1DB H 1.0113 0.0376 -0.0227 0.171 Uiso 0.30 1 calc PR B 2
C10D C 0.7639(6) 0.1170(5) 0.1034(3) 0.053(2) Uani 1 1 d . B .
C11D C 0.6864(12) 0.1146(14) 0.1533(6) 0.045(5) Uiso 0.50 1 d P C 1
H11C H 0.6886 0.1170 0.1803 0.054 Uiso 0.50 1 calc PR C 1
H11D H 0.6648 0.1626 0.1444 0.054 Uiso 0.50 1 calc PR C 1
C12D C 0.6400(15) 0.0503(16) 0.1421(7) 0.079(7) Uiso 0.50 1 d P C 1
C13D C 0.6048(17) -0.0001(19) 0.1325(8) 0.105(9) Uiso 0.50 1 d P C 1
H13B H 0.5759 -0.0414 0.1245 0.125 Uiso 0.50 1 calc PR C 1
C11D C 0.6985(18) 0.0964(19) 0.1522(10) 0.083(11) Uiso 0.50 1 d P C 2
H11C H 0.6653 0.1340 0.1413 0.099 Uiso 0.50 1 calc PR C 2
H11D H 0.7003 0.1051 0.1788 0.099 Uiso 0.50 1 calc PR C 2
C12D C 0.6726(14) 0.0271(15) 0.1459(7) 0.071(6) Uiso 0.50 1 d P C 2
C13D C 0.6532(19) -0.036(2) 0.1379(9) 0.118(10) Uiso 0.50 1 d P C 2
H13B H 0.6378 -0.0853 0.1314 0.142 Uiso 0.50 1 calc PR C 2
O5D O 0.7808(13) -0.0684(14) 0.0070(6) 0.072(6) Uiso 0.30 1 d PD D 3
C14D C 0.7867(17) -0.0336(13) -0.0203(7) 0.054(7) Uiso 0.30 1 d PD D 3
C15D C 0.754(2) -0.154(2) -0.0518(12) 0.077(11) Uiso 0.30 1 d P D 3
H15C H 0.7661 -0.1765 -0.0756 0.093 Uiso 0.30 1 calc PR D 3
H15D H 0.7817 -0.1822 -0.0328 0.093 Uiso 0.30 1 calc PR D 3
C16D C 0.683(2) -0.167(2) -0.0461(11) 0.077(11) Uiso 0.30 1 d P D 3
C17D C 0.619(3) -0.186(3) -0.0418(14) 0.109(16) Uiso 0.30 1 d P D 3
H17B H 0.5717 -0.2000 -0.0385 0.131 Uiso 0.30 1 calc PR D 3
O6D O 0.7769(13) -0.0723(12) -0.0512(6) 0.044(5) Uiso 0.30 1 d PD D 3
C14D C 0.8356(10) -0.0340(9) -0.0269(5) 0.078(5) Uiso 0.70 1 d PD D 4
C15D C 0.8052(12) -0.1528(12) -0.0555(6) 0.096(6) Uiso 0.70 1 d P D 4
H15C H 0.8104 -0.1720 -0.0303 0.115 Uiso 0.70 1 calc PR D 4
H15D H 0.7615 -0.1744 -0.0666 0.115 Uiso 0.70 1 calc PR D 4
C16D C 0.8643(11) -0.1740(11) -0.0759(6) 0.090(5) Uiso 0.70 1 d P D 4
C17D C 0.9063(11) -0.1945(11) -0.0940(6) 0.091(5) Uiso 0.70 1 d P D 4
H17B H 0.9423 -0.2121 -0.1094 0.109 Uiso 0.70 1 calc PR D 4
O5D O 0.8746(8) -0.0636(9) -0.0048(4) 0.119(5) Uiso 0.70 1 d PD D 4
O6D O 0.8016(8) -0.0683(9) -0.0556(4) 0.099(5) Uiso 0.70 1 d PD D 4
Cl61 Cl 1.0130(4) 0.3088(5) -0.1652(2) 0.109(2) Uiso 0.50 1 d PD . .
Cl60 Cl 0.9290(7) 0.4461(8) -0.1684(4) 0.173(4) Uiso 0.50 1 d PD . .
C600 C 0.9878(14) 0.3892(14) -0.1463(7) 0.095(8) Uiso 0.50 1 d PD . .
H60A H 1.0308 0.4197 -0.1412 0.113 Uiso 0.50 1 calc PR . .
H60B H 0.9677 0.3762 -0.1224 0.113 Uiso 0.50 1 calc PR . .
C15Q C 0.6393(8) -0.0066(8) -0.0848(4) 0.095(4) Uiso 0.30 1 d P E 3
H15A H 0.6640 -0.0307 -0.0637 0.114 Uiso 0.30 1 calc PR E 3
H15B H 0.6698 -0.0029 -0.1062 0.114 Uiso 0.30 1 calc PR E 3
C16Q C 0.550(2) -0.042(3) -0.0945(12) 0.086(12) Uiso 0.30 1 d P E 3
C17Q C 0.491(5) -0.051(5) -0.105(2) 0.20(4) Uiso 0.30 1 d P E 3
H17A H 0.4434 -0.0592 -0.1135 0.240 Uiso 0.30 1 calc PR E 3
C15R C 0.6393(8) -0.0066(8) -0.0848(4) 0.095(4) Uiso 0.70 1 d P E 4
H15A H 0.6334 -0.0175 -0.1111 0.114 Uiso 0.70 1 calc PR E 4
H15B H 0.6902 0.0029 -0.0797 0.114 Uiso 0.70 1 calc PR E 4
C16R C 0.6190(8) -0.0713(8) -0.0652(4) 0.062(4) Uiso 0.70 1 d P E 4
C17R C 0.6013(10) -0.1289(11) -0.0502(5) 0.085(5) Uiso 0.70 1 d P E 4
H17A H 0.5873 -0.1742 -0.0383 0.102 Uiso 0.70 1 calc PR E 4
C500 C 1.3495(11) 0.0432(13) -0.0437(7) 0.129(8) Uiso 0.70 1 d PD F -4
H50A H 1.3487 0.0239 -0.0184 0.155 Uiso 0.70 1 calc PR F -4
H50B H 1.3444 -0.0003 -0.0607 0.155 Uiso 0.70 1 calc PR F -4
Cl51 Cl 1.4225(5) 0.0901(5) -0.0508(2) 0.167(3) Uiso 0.70 1 d PD F -4
Cl50 Cl 1.2816(5) 0.1110(5) -0.0517(3) 0.175(3) Uiso 0.70 1 d PD F -4
O100 O 1.2289(12) 0.4850(13) -0.0186(6) 0.124(7) Uiso 0.50 1 d P . .
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
P1 Au1 Cl1 178.79(9) . . ?
P2 Au2 Cl2 177.21(9) . . ?
P3 Au3 Cl3 173.27(11) . . ?
P4 Au4 Cl4 178.44(10) . . ?
O1A P1 C3A1 105.9(3) . . ?
O1A P1 C2A1 98.2(3) . . ?
C3A1 P1 C2A1 106.2(4) . . ?
O1A P1 Au1 115.1(2) . . ?
C3A1 P1 Au1 113.4(3) . . ?
C2A1 P1 Au1 116.4(3) . . ?
O2A P2 C5A1 105.4(3) . . ?
O2A P2 C4A1 97.7(3) . . ?
C5A1 P2 C4A1 107.8(4) . . ?
O2A P2 Au2 116.8(2) . . ?
C5A1 P2 Au2 114.1(3) . . ?
C4A1 P2 Au2 113.5(3) . . ?
O1C P3 C2C1 99.1(3) . . ?
O1C P3 C3C1 105.2(3) . . ?
C2C1 P3 C3C1 104.8(4) . . ?
O1C P3 Au3 109.4(2) . . ?
C2C1 P3 Au3 117.2(3) . . ?
C3C1 P3 Au3 118.8(3) . . ?
O2C P4 C5C1 99.5(3) . . ?
O2C P4 C4C1 106.1(3) . . ?
C5C1 P4 C4C1 105.1(4) . . ?
O2C P4 Au4 116.0(2) . . ?
C5C1 P4 Au4 114.4(3) . . ?
C4C1 P4 Au4 114.1(3) . . ?
C1A O1A P1 124.5(4) . . ?
C5A O2A P2 127.2(5) . . ?
C10B O1B C1B 116.2(7) . . ?
C10B O3B C11B 112.0(8) . . ?
C14B O4B C5B 115.1(7) . . ?
C14B O6B C15Q 112.6(9) . . ?
C1C O1C P3 118.8(5) . . ?
C5C O2C P4 124.4(5) . . ?
C10D O1D C1D 115.0(7) . . ?
C11D O3D C10D 115.0(17) . . ?
C11D O3D C11D 13.6(19) . . ?
C10D O3D C11D 112.4(11) . . ?
C14D O4D C5D 119.1(9) . . ?
C14D O4D C14D 41.2(13) . . ?
C5D O4D C14D 120.0(12) . . ?
C6A C1A C2A 122.3(7) . . ?
C6A C1A O1A 120.8(6) . . ?
C2A C1A O1A 116.9(6) . . ?
C1A C2A C3A 116.2(6) . . ?
C1A C2A C7A 122.8(6) . . ?
C3A C2A C7A 121.0(6) . . ?
C4A C3A C2A 123.1(7) . . ?
C3A C4A C5A 117.5(7) . . ?
C3A C4A C7D 123.5(7) . . ?
C5A C4A C7D 119.0(7) . . ?
C6A C5A C4A 122.2(7) . . ?
C6A C5A O2A 121.6(7) . . ?
C4A C5A O2A 116.1(7) . . ?
C5A C6A C1A 118.5(7) . . ?
C4B C7A C8A 113.6(6) . . ?
C4B C7A C2A 112.2(6) . . ?
C8A C7A C2A 110.7(6) . . ?
C7A C8A C9A 112.8(7) . . ?
C1A1 C9A C8A 114.7(7) . . ?
C1A2 C1A1 C1A6 120.0 . . ?
C1A2 C1A1 C9A 118.5(5) . . ?
C1A6 C1A1 C9A 121.5(5) . . ?
C1A3 C1A2 C1A1 120.0 . . ?
C1A2 C1A3 C1A4 120.0 . . ?
C1A5 C1A4 C1A3 120.0 . . ?
C1A4 C1A5 C1A6 120.0 . . ?
C1A5 C1A6 C1A1 120.0 . . ?
C2A2 C2A1 C2A6 119.5(8) . . ?
C2A2 C2A1 P1 121.5(7) . . ?
C2A6 C2A1 P1 119.0(7) . . ?
C2A1 C2A2 C2A3 119.4(10) . . ?
C2A4 C2A3 C2A2 121.9(11) . . ?
C2A3 C2A4 C2A5 119.9(10) . . ?
C2A4 C2A5 C2A6 119.6(10) . . ?
C2A5 C2A6 C2A1 119.7(10) . . ?
C3A6 C3A1 C3A2 118.4(8) . . ?
C3A6 C3A1 P1 119.9(7) . . ?
C3A2 C3A1 P1 121.6(6) . . ?
C3A3 C3A2 C3A1 120.2(9) . . ?
C3A4 C3A3 C3A2 119.7(10) . . ?
C3A3 C3A4 C3A5 121.0(10) . . ?
C3A4 C3A5 C3A6 118.8(10) . . ?
C3A1 C3A6 C3A5 121.8(10) . . ?
C4A2 C4A1 C4A6 119.7(10) . . ?
C4A2 C4A1 P2 121.3(8) . . ?
C4A6 C4A1 P2 119.0(8) . . ?
C4A1 C4A2 C4A3 116.0(12) . . ?
C4A4 C4A3 C4A2 123.7(14) . . ?
C4A3 C4A4 C4A5 120.2(13) . . ?
C4A4 C4A5 C4A6 120.8(14) . . ?
C4A5 C4A6 C4A1 119.4(13) . . ?
C5A2 C5A1 C5A6 117.4(8) . . ?
C5A2 C5A1 P2 119.7(7) . . ?
C5A6 C5A1 P2 122.7(7) . . ?
C5A3 C5A2 C5A1 121.2(10) . . ?
C5A4 C5A3 C5A2 120.8(10) . . ?
C5A3 C5A4 C5A5 120.8(10) . . ?
C5A6 C5A5 C5A4 119.8(10) . . ?
C5A5 C5A6 C5A1 119.9(10) . . ?
C2B C1B C6B 123.2(8) . . ?
C2B C1B O1B 118.9(9) . . ?
C6B C1B O1B 117.6(9) . . ?
C1B C2B C3B 117.7(8) . . ?
C1B C2B C7B 121.9(8) . . ?
C3B C2B C7B 120.4(9) . . ?
C4B C3B C2B 121.1(8) . . ?
C5B C4B C3B 116.7(7) . . ?
C5B C4B C7A 120.8(7) . . ?
C3B C4B C7A 122.5(7) . . ?
C4B C5B C6B 124.0(8) . . ?
C4B C5B O4B 116.8(7) . . ?
C6B C5B O4B 119.1(8) . . ?
C5B C6B C1B 117.2(9) . . ?
C8B1 C7B C2B 115.6(7) . . ?
C8B1 C7B C2C 111.1(9) . . ?
C2B C7B C2C 110.3(6) . . ?
O2B C10B O3B 129.9(9) . . ?
O2B C10B O1B 125.4(10) . . ?
O3B C10B O1B 104.7(8) . . ?
O3B C11B C12B 105.8(10) . . ?
C13B C12B C11B 178.8(15) . . ?
O5B C14B O6B 126.7(10) . . ?
O5B C14B O4B 127.5(10) . . ?
O6B C14B O4B 105.7(8) . . ?
C7B C8B1 C9B1 99.5(10) . . ?
C1B1 C9B1 C8B1 104.5(13) . . ?
C1B2 C1B1 C1B6 120.0 . . ?
C1B2 C1B1 C9B1 119.6(11) . . ?
C1B6 C1B1 C9B1 120.4(11) . . ?
C1B1 C1B2 C1B3 120.0 . . ?
C1B4 C1B3 C1B2 120.0 . . ?
C1B5 C1B4 C1B3 120.0 . . ?
C1B4 C1B5 C1B6 120.0 . . ?
C1B5 C1B6 C1B1 120.0 . . ?
C1B2 C1B1 C1B6 120.0 . . ?
C1B2 C1B1 C9B2 120.3(12) . . ?
C1B6 C1B1 C9B2 119.7(12) . . ?
C1B3 C1B2 C1B1 120.0 . . ?
C1B2 C1B3 C1B4 120.0 . . ?
C1B5 C1B4 C1B3 120.0 . . ?
C1B4 C1B5 C1B6 120.0 . . ?
C1B5 C1B6 C1B1 120.0 . . ?
C2C C1C C6C 122.1(7) . . ?
C2C C1C O1C 118.0(7) . . ?
C6C C1C O1C 120.0(7) . . ?
C3C C2C C1C 116.7(7) . . ?
C3C C2C C7B 123.1(7) . . ?
C1C C2C C7B 120.2(7) . . ?
C4C C3C C2C 123.8(7) . . ?
C3C C4C C5C 116.6(7) . . ?
C3C C4C C7C 121.0(7) . . ?
C5C C4C C7C 122.5(7) . . ?
C6C C5C C4C 122.4(7) . . ?
C6C C5C O2C 121.3(6) . . ?
C4C C5C O2C 116.3(6) . . ?
C5C C6C C1C 118.5(7) . . ?
C8C C7C C2D 114.8(7) . . ?
C8C C7C C4C 111.6(7) . . ?
C2D C7C C4C 110.0(6) . . ?
C7C C8C C9C 115.2(7) . . ?
C1C1 C9C C8C 112.1(8) . . ?
C1C2 C1C1 C1C6 120.0 . . ?
C1C2 C1C1 C9C 120.2(8) . . ?
C1C6 C1C1 C9C 119.8(8) . . ?
C1C3 C1C2 C1C1 120.0 . . ?
C1C4 C1C3 C1C2 120.0 . . ?
C1C3 C1C4 C1C5 120.0 . . ?
C1C4 C1C5 C1C6 120.0 . . ?
C1C5 C1C6 C1C1 120.0 . . ?
C2C6 C2C1 C2C2 117.5(10) . . ?
C2C6 C2C1 P3 121.9(7) . . ?
C2C2 C2C1 P3 120.6(8) . . ?
C2C1 C2C2 C2C3 119.0(13) . . ?
C2C4 C2C3 C2C2 120.9(14) . . ?
C2C5 C2C4 C2C3 117.6(11) . . ?
C2C4 C2C5 C2C6 122.5(12) . . ?
C2C1 C2C6 C2C5 121.7(11) . . ?
C3C2 C3C1 C3C6 119.7(9) . . ?
C3C2 C3C1 P3 121.4(7) . . ?
C3C6 C3C1 P3 118.9(7) . . ?
C3C1 C3C2 C3C3 118.4(10) . . ?
C3C4 C3C3 C3C2 121.1(11) . . ?
C3C3 C3C4 C3C5 121.9(11) . . ?
C3C4 C3C5 C3C6 118.2(12) . . ?
C3C5 C3C6 C3C1 120.7(11) . . ?
C4C6 C4C1 C4C2 119.4(8) . . ?
C4C6 C4C1 P4 123.5(7) . . ?
C4C2 C4C1 P4 117.1(7) . . ?
C4C3 C4C2 C4C1 119.7(9) . . ?
C4C4 C4C3 C4C2 121.9(9) . . ?
C4C5 C4C4 C4C3 118.7(9) . . ?
C4C4 C4C5 C4C6 121.4(10) . . ?
C4C1 C4C6 C4C5 118.9(9) . . ?
C5C6 C5C1 C5C2 120.0(8) . . ?
C5C6 C5C1 P4 121.9(7) . . ?
C5C2 C5C1 P4 117.9(7) . . ?
C5C3 C5C2 C5C1 119.1(9) . . ?
C5C4 C5C3 C5C2 119.7(10) . . ?
C5C5 C5C4 C5C3 120.6(9) . . ?
C5C4 C5C5 C5C6 121.0(10) . . ?
C5C1 C5C6 C5C5 119.6(10) . . ?
C2D C1D C6D 124.0(8) . . ?
C2D C1D O1D 117.5(7) . . ?
C6D C1D O1D 118.5(8) . . ?
C1D C2D C3D 116.2(8) . . ?
C1D C2D C7C 122.4(7) . . ?
C3D C2D C7C 121.4(8) . . ?
C4D C3D C2D 121.1(9) . . ?
C5D C4D C3D 118.6(8) . . ?
C5D C4D C7D 120.4(8) . . ?
C3D C4D C7D 121.0(9) . . ?
C6D C5D C4D 122.4(8) . . ?
C6D C5D O4D 122.4(9) . . ?
C4D C5D O4D 115.1(9) . . ?
C5D C6D C1D 117.7(9) . . ?
C8D1 C7D C4D 115.3(8) . . ?
C8D1 C7D C4A 114.5(8) . . ?
C4D C7D C4A 110.2(6) . . ?
C7D C8D1 C9D1 107.8(10) . . ?
C1D1 C9D1 C8D1 107.2(13) . . ?
C1D2 C1D1 C1D6 120.0 . . ?
C1D2 C1D1 C9D1 121.5(15) . . ?
C1D6 C1D1 C9D1 118.1(15) . . ?
C1D1 C1D2 C1D3 120.0 . . ?
C1D2 C1D3 C1D4 120.0 . . ?
C1D5 C1D4 C1D3 120.0 . . ?
C1D4 C1D5 C1D6 120.0 . . ?
C1D5 C1D6 C1D1 120.0 . . ?
C1DB C1DA C1DF 120.0 . . ?
C1DB C1DA C9D2 105(3) . . ?
C1DF C1DA C9D2 134(3) . . ?
C1DC C1DB C1DA 120.0 . . ?
C1DB C1DC C1DD 120.0 . . ?
C1DE C1DD C1DC 120.0 . . ?
C1DF C1DE C1DD 120.0 . . ?
C1DE C1DF C1DA 120.0 . . ?
O2D C10D O3D 127.5(10) . . ?
O2D C10D O1D 125.7(9) . . ?
O3D C10D O1D 106.8(8) . . ?
C12D C11D O3D 114.5(19) . . ?
C13D C12D C11D 178(3) . . ?
O3D C11D C12D 116(3) . . ?
C13D C12D C11D 174(3) . . ?
O5D C14D O6D 116(2) . . ?
O5D C14D O4D 135(2) . . ?
O6D C14D O4D 106.6(19) . . ?
C16D C15D O6D 115(3) . . ?
C17D C16D C15D 173(5) . . ?
C14D O6D C15D 122(2) . . ?
O5D C14D O4D 128.6(16) . . ?
O5D C14D O6D 127.0(17) . . ?
O4D C14D O6D 104.4(14) . . ?
C16D C15D O6D 107.4(18) . . ?
C17D C16D C15D 173(2) . . ?
C14D O6D C15D 114.9(16) . . ?
Cl61 C600 Cl60 120.0(16) . . ?
O6B C15Q C16Q 81.0(15) . . ?
C17Q C16Q C15Q 167(6) . . ?
Cl51 C500 Cl50 104.3(13) . . ?
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 2.216(2) . ?
Au1 Cl1 2.283(2) . ?
Au2 P2 2.209(2) . ?
Au2 Cl2 2.286(2) . ?
Au3 P3 2.204(2) . ?
Au3 Cl3 2.269(3) . ?
Au4 P4 2.204(2) . ?
Au4 Cl4 2.267(3) . ?
P1 O1A 1.622(5) . ?
P1 C3A1 1.799(8) . ?
P1 C2A1 1.808(8) . ?
P2 O2A 1.624(5) . ?
P2 C5A1 1.785(9) . ?
P2 C4A1 1.791(9) . ?
P3 O1C 1.630(5) . ?
P3 C2C1 1.789(8) . ?
P3 C3C1 1.800(8) . ?
P4 O2C 1.621(5) . ?
P4 C5C1 1.800(8) . ?
P4 C4C1 1.805(8) . ?
O1A C1A 1.407(8) . ?
O2A C5A 1.401(9) . ?
O1B C10B 1.370(11) . ?
O1B C1B 1.400(10) . ?
O2B C10B 1.151(11) . ?
O3B C10B 1.322(12) . ?
O3B C11B 1.448(12) . ?
O4B C14B 1.356(12) . ?
O4B C5B 1.406(10) . ?
O5B C14B 1.220(12) . ?
O6B C14B 1.335(12) . ?
O6B C15Q 1.512(15) . ?
O1C C1C 1.408(9) . ?
O2C C5C 1.424(8) . ?
O1D C10D 1.347(11) . ?
O1D C1D 1.408(10) . ?
O2D C10D 1.187(11) . ?
O3D C11D 1.31(3) . ?
O3D C10D 1.335(11) . ?
O3D C11D 1.53(2) . ?
O4D C14D 1.295(15) . ?
O4D C5D 1.399(10) . ?
O4D C14D 1.43(2) . ?
C1A C6A 1.379(10) . ?
C1A C2A 1.386(10) . ?
C2A C3A 1.406(10) . ?
C2A C7A 1.527(10) . ?
C3A C4A 1.367(10) . ?
C4A C5A 1.383(10) . ?
C4A C7D 1.526(11) . ?
C5A C6A 1.370(11) . ?
C7A C4B 1.513(11) . ?
C7A C8A 1.524(11) . ?
C8A C9A 1.545(11) . ?
C9A C1A1 1.512(10) . ?
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 1.343(13) . ?
C2A1 C2A6 1.390(12) . ?
C2A2 C2A3 1.395(14) . ?
C2A3 C2A4 1.316(16) . ?
C2A4 C2A5 1.369(17) . ?
C2A5 C2A6 1.386(14) . ?
C3A1 C3A6 1.348(12) . ?
C3A1 C3A2 1.413(12) . ?
C3A2 C3A3 1.364(13) . ?
C3A3 C3A4 1.361(16) . ?
C3A4 C3A5 1.376(17) . ?
C3A5 C3A6 1.377(14) . ?
C4A1 C4A2 1.379(15) . ?
C4A1 C4A6 1.388(14) . ?
C4A2 C4A3 1.431(16) . ?
C4A3 C4A4 1.28(2) . ?
C4A4 C4A5 1.35(2) . ?
C4A5 C4A6 1.382(17) . ?
C5A1 C5A2 1.402(12) . ?
C5A1 C5A6 1.404(12) . ?
C5A2 C5A3 1.380(14) . ?
C5A3 C5A4 1.317(16) . ?
C5A4 C5A5 1.398(17) . ?
C5A5 C5A6 1.387(14) . ?
C1B C2B 1.361(14) . ?
C1B C6B 1.387(13) . ?
C2B C3B 1.431(12) . ?
C2B C7B 1.527(12) . ?
C3B C4B 1.407(11) . ?
C4B C5B 1.381(12) . ?
C5B C6B 1.383(12) . ?
C7B C8B1 1.515(14) . ?
C7B C2C 1.536(11) . ?
C11B C12B 1.481(18) . ?
C12B C13B 1.180(19) . ?
C8B1 C9B1 1.72(2) . ?
C9B1 C1B1 1.55(2) . ?
C1B1 C1B2 1.3900 . ?
C1B1 C1B6 1.3900 . ?
C1B2 C1B3 1.3900 . ?
C1B3 C1B4 1.3900 . ?
C1B4 C1B5 1.3900 . ?
C1B5 C1B6 1.3900 . ?
C9B2 C1B1 1.52(2) . ?
C1B1 C1B2 1.3900 . ?
C1B1 C1B6 1.3900 . ?
C1B2 C1B3 1.3900 . ?
C1B3 C1B4 1.3900 . ?
C1B4 C1B5 1.3900 . ?
C1B5 C1B6 1.3900 . ?
C1C C2C 1.377(11) . ?
C1C C6C 1.381(10) . ?
C2C C3C 1.377(11) . ?
C3C C4C 1.368(10) . ?
C4C C5C 1.390(10) . ?
C4C C7C 1.541(10) . ?
C5C C6C 1.354(10) . ?
C7C C8C 1.498(12) . ?
C7C C2D 1.530(11) . ?
C8C C9C 1.547(13) . ?
C9C C1C1 1.509(11) . ?
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 C2C6 1.346(13) . ?
C2C1 C2C2 1.375(14) . ?
C2C2 C2C3 1.429(18) . ?
C2C3 C2C4 1.35(2) . ?
C2C4 C2C5 1.315(18) . ?
C2C5 C2C6 1.379(16) . ?
C3C1 C3C2 1.361(12) . ?
C3C1 C3C6 1.386(14) . ?
C3C2 C3C3 1.402(14) . ?
C3C3 C3C4 1.317(17) . ?
C3C4 C3C5 1.366(19) . ?
C3C5 C3C6 1.378(16) . ?
C4C1 C4C6 1.374(12) . ?
C4C1 C4C2 1.386(12) . ?
C4C2 C4C3 1.364(13) . ?
C4C3 C4C4 1.363(15) . ?
C4C4 C4C5 1.350(15) . ?
C4C5 C4C6 1.404(13) . ?
C5C1 C5C6 1.365(12) . ?
C5C1 C5C2 1.412(12) . ?
C5C2 C5C3 1.396(13) . ?
C5C3 C5C4 1.373(15) . ?
C5C4 C5C5 1.359(16) . ?
C5C5 C5C6 1.387(14) . ?
C1D C2D 1.382(12) . ?
C1D C6D 1.385(12) . ?
C2D C3D 1.416(11) . ?
C3D C4D 1.407(12) . ?
C4D C5D 1.374(14) . ?
C4D C7D 1.525(12) . ?
C5D C6D 1.372(13) . ?
C7D C8D1 1.465(14) . ?
C8D1 C9D1 1.71(2) . ?
C9D1 C1D1 1.57(2) . ?
C1D1 C1D2 1.3900 . ?
C1D1 C1D6 1.3900 . ?
C1D2 C1D3 1.3900 . ?
C1D3 C1D4 1.3900 . ?
C1D4 C1D5 1.3900 . ?
C1D5 C1D6 1.3900 . ?
C9D2 C1DA 1.82(5) . ?
C1DA C1DB 1.3900 . ?
C1DA C1DF 1.3900 . ?
C1DB C1DC 1.3900 . ?
C1DC C1DD 1.3900 . ?
C1DD C1DE 1.3900 . ?
C1DE C1DF 1.3900 . ?
C11D C12D 1.48(4) . ?
C12D C13D 1.16(4) . ?
C11D C12D 1.33(4) . ?
C12D C13D 1.20(4) . ?
O5D C14D 1.18(2) . ?
C14D O6D 1.33(2) . ?
C15D C16D 1.39(5) . ?
C15D O6D 1.51(4) . ?
C16D C17D 1.26(6) . ?
C14D O5D 1.203(17) . ?
C14D O6D 1.362(17) . ?
C15D C16D 1.41(3) . ?
C15D O6D 1.49(2) . ?
C16D C17D 1.11(2) . ?
Cl61 C600 1.65(2) . ?
Cl60 C600 1.69(2) . ?
C15Q C16Q 1.84(5) . ?
C16Q C17Q 1.18(9) . ?
C16R C17R 1.21(2) . ?
C500 Cl51 1.64(2) . ?
C500 Cl50 1.77(2) . ?
