#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:29:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180184 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/80/7108030.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_7108030
loop_
_publ_author_name
'Yukatsu Shichibu'
'Yutaro Kamei'
'Katsuaki Konishi'
_publ_section_title
;
 Unique [core+two] structure and optical property of a dodeca-ligated
 undecagold cluster: critical contribution of the exo gold atoms to the
 electronic structure
;
_journal_name_full               Chem.Commun.
_journal_page_first              7559
_journal_paper_doi               10.1039/c2cc30251a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C166 H174 Au11 F18 O5 P12 Sb3'
_chemical_formula_weight         5494.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.908(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.066(2)
_cell_length_b                   27.709(4)
_cell_length_c                   38.450(5)
_cell_measurement_reflns_used    6732
_cell_measurement_temperature    90
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.17
_cell_volume                     18761(4)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            49426
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    9.155
_exptl_absorpt_correction_T_max  0.3605
_exptl_absorpt_correction_T_min  0.2173
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10296
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.510
_refine_diff_density_min         -4.562
_refine_diff_density_rms         0.705
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1128
_refine_ls_number_reflns         19177
_refine_ls_number_restraints     1311
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[s²(Fo²)+(0.0766P)²+373.7140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1794
_reflns_number_gt                13077
_reflns_number_total             19177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30251a.txt
_cod_data_source_block           exp348
_cod_original_cell_volume        18762(4)
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               7108030
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1J C 1.1423(5) 0.2908(5) 0.1965(3) 0.039(3) Uani 1 1 d GU A 1
C2J C 1.1847(6) 0.3044(4) 0.2298(3) 0.047(3) Uani 1 1 d GU A 1
H2J H 1.1611 0.3209 0.2460 0.056 Uiso 1 1 calc R A 1
C3J C 1.2618(6) 0.2938(5) 0.2393(3) 0.053(4) Uani 1 1 d GU A 1
H3J H 1.2908 0.3031 0.2621 0.064 Uiso 1 1 calc R A 1
C4J C 1.2964(5) 0.2696(5) 0.2155(3) 0.051(4) Uani 1 1 d GU A 1
H4J H 1.3491 0.2623 0.2221 0.061 Uiso 1 1 calc R A 1
C5J C 1.2540(6) 0.2560(5) 0.1822(3) 0.057(4) Uani 1 1 d GU A 1
H5J H 1.2776 0.2395 0.1660 0.068 Uiso 1 1 calc R A 1
C6J C 1.1769(6) 0.2666(5) 0.1727(3) 0.052(4) Uani 1 1 d GU A 1
H6J H 1.1479 0.2574 0.1499 0.062 Uiso 1 1 calc R A 1
Au1 Au 0.94266(3) 0.45196(2) 0.117395(15) 0.02130(14) Uani 1 1 d U A 1
Au2 Au 1.04392(3) 0.46364(2) 0.184350(15) 0.01905(13) Uani 1 1 d U A 1
Au3 Au 0.90056(3) 0.44424(2) 0.182355(15) 0.01868(13) Uani 1 1 d U A 1
Au4 Au 1.01090(3) 0.37121(2) 0.215793(15) 0.01987(14) Uani 1 1 d U . 1
Au5 Au 0.95724(3) 0.53638(2) 0.215824(15) 0.01968(13) Uani 1 1 d U . 1
Au6 Au 1.0000 0.45369(3) 0.2500 0.01661(17) Uani 1 2 d SU . 1
C1A C 0.8499(9) 0.5391(6) 0.0564(4) 0.029(3) Uani 1 1 d U A 1
C2A C 0.8007(9) 0.5011(6) 0.0429(5) 0.034(3) Uani 1 1 d U A 1
H2A H 0.8130 0.4691 0.0512 0.041 Uiso 1 1 calc R A 1
C3A C 0.7363(9) 0.5092(6) 0.0184(5) 0.036(3) Uani 1 1 d U A 1
H3A H 0.7051 0.4826 0.0090 0.043 Uiso 1 1 calc R A 1
C4A C 0.7139(10) 0.5550(6) 0.0062(5) 0.037(3) Uani 1 1 d U A 1
H4A H 0.6677 0.5599 -0.0109 0.044 Uiso 1 1 calc R A 1
C5A C 0.7602(10) 0.5936(7) 0.0195(5) 0.038(3) Uani 1 1 d U A 1
H5A H 0.7456 0.6253 0.0115 0.046 Uiso 1 1 calc R A 1
C6A C 0.8300(9) 0.5862(6) 0.0452(5) 0.035(3) Uani 1 1 d U A 1
H6A H 0.8618 0.6127 0.0544 0.042 Uiso 1 1 calc R A 1
C1B C 1.0158(9) 0.5349(6) 0.0697(4) 0.027(3) Uani 1 1 d U A 1
C2B C 1.0092(10) 0.5451(6) 0.0341(5) 0.038(3) Uani 1 1 d U A 1
H2B H 0.9609 0.5516 0.0191 0.045 Uiso 1 1 calc R A 1
C3B C 1.0741(10) 0.5459(7) 0.0204(5) 0.041(3) Uani 1 1 d U A 1
H3B H 1.0695 0.5510 -0.0044 0.049 Uiso 1 1 calc R A 1
C4B C 1.1458(10) 0.5393(7) 0.0425(5) 0.042(3) Uani 1 1 d U A 1
H4B H 1.1900 0.5430 0.0332 0.050 Uiso 1 1 calc R A 1
C5B C 1.1520(10) 0.5275(6) 0.0776(5) 0.039(3) Uani 1 1 d U A 1
H5B H 1.2005 0.5212 0.0925 0.047 Uiso 1 1 calc R A 1
C6B C 1.0878(9) 0.5247(6) 0.0915(5) 0.035(3) Uani 1 1 d U A 1
H6B H 1.0921 0.5158 0.1157 0.042 Uiso 1 1 calc R A 1
C1C C 0.8327(10) 0.3704(6) 0.0641(5) 0.039(3) Uani 1 1 d U A 1
C2C C 0.7711(10) 0.3726(7) 0.0817(5) 0.045(3) Uani 1 1 d U A 1
H2C H 0.7817 0.3755 0.1070 0.054 Uiso 1 1 calc R A 1
C3C C 0.6958(11) 0.3706(7) 0.0629(6) 0.052(4) Uani 1 1 d U A 1
H3C H 0.6558 0.3698 0.0753 0.063 Uiso 1 1 calc R A 1
C4C C 0.6793(11) 0.3697(7) 0.0253(6) 0.051(4) Uani 1 1 d U A 1
H4C H 0.6281 0.3705 0.0122 0.061 Uiso 1 1 calc R A 1
C5C C 0.7359(11) 0.3676(7) 0.0083(6) 0.047(4) Uani 1 1 d U A 1
H5C H 0.7247 0.3657 -0.0171 0.056 Uiso 1 1 calc R A 1
C6C C 0.8118(11) 0.3681(7) 0.0272(5) 0.043(3) Uani 1 1 d U A 1
H6C H 0.8507 0.3668 0.0142 0.051 Uiso 1 1 calc R A 1
C1D C 0.9888(9) 0.3640(6) 0.0606(4) 0.032(3) Uani 1 1 d U A 1
C2D C 0.9867(10) 0.3186(6) 0.0441(5) 0.039(3) Uani 1 1 d U A 1
H2D H 0.9494 0.2952 0.0459 0.047 Uiso 1 1 calc R A 1
C3D C 1.0428(11) 0.3098(7) 0.0249(5) 0.044(3) Uani 1 1 d U A 1
H3D H 1.0419 0.2795 0.0133 0.052 Uiso 1 1 calc R A 1
C4D C 1.0974(10) 0.3410(6) 0.0219(5) 0.040(3) Uani 1 1 d U A 1
H4D H 1.1357 0.3320 0.0098 0.048 Uiso 1 1 calc R A 1
C5D C 1.0973(10) 0.3873(6) 0.0370(5) 0.038(3) Uani 1 1 d U A 1
H5D H 1.1323 0.4113 0.0332 0.045 Uiso 1 1 calc R A 1
C6D C 1.0441(9) 0.3973(6) 0.0579(4) 0.031(3) Uani 1 1 d U A 1
H6D H 1.0464 0.4272 0.0702 0.037 Uiso 1 1 calc R A 1
C1E C 1.2287(9) 0.4368(6) 0.1769(5) 0.035(3) Uani 1 1 d U A 1
C2E C 1.1890(10) 0.4112(6) 0.1464(5) 0.038(3) Uani 1 1 d U A 1
H2E H 1.1357 0.4150 0.1382 0.045 Uiso 1 1 calc R A 1
C3E C 1.2277(11) 0.3818(7) 0.1295(6) 0.049(4) Uani 1 1 d U A 1
H3E H 1.2038 0.3676 0.1074 0.059 Uiso 1 1 calc R A 1
C4E C 1.3035(11) 0.3721(8) 0.1448(6) 0.056(4) Uani 1 1 d U A 1
H4E H 1.3279 0.3471 0.1347 0.067 Uiso 1 1 calc R A 1
C5E C 1.3431(12) 0.3954(8) 0.1722(6) 0.055(4) Uani 1 1 d U A 1
H5E H 1.3961 0.3899 0.1800 0.066 Uiso 1 1 calc R A 1
C6E C 1.3053(11) 0.4293(7) 0.1903(6) 0.050(4) Uani 1 1 d U A 1
H6E H 1.3320 0.4461 0.2108 0.060 Uiso 1 1 calc R A 1
C1F C 1.1969(10) 0.5385(6) 0.1813(5) 0.038(3) Uani 1 1 d U A 1
C2F C 1.2631(11) 0.5467(7) 0.1702(5) 0.046(3) Uani 1 1 d U A 1
H2F H 1.3000 0.5218 0.1720 0.055 Uiso 1 1 calc R A 1
C3F C 1.2758(12) 0.5910(8) 0.1564(6) 0.055(4) Uani 1 1 d U A 1
H3F H 1.3208 0.5961 0.1480 0.066 Uiso 1 1 calc R A 1
C4F C 1.2251(12) 0.6275(8) 0.1546(5) 0.053(4) Uani 1 1 d U A 1
H4F H 1.2362 0.6581 0.1460 0.063 Uiso 1 1 calc R A 1
C5F C 1.1584(11) 0.6208(7) 0.1650(5) 0.049(4) Uani 1 1 d U A 1
H5F H 1.1220 0.6461 0.1626 0.058 Uiso 1 1 calc R A 1
C6F C 1.1443(10) 0.5760(6) 0.1793(5) 0.041(3) Uani 1 1 d U A 1
H6F H 1.0992 0.5711 0.1876 0.049 Uiso 1 1 calc R A 1
C1G C 0.7410(10) 0.3729(7) 0.1750(5) 0.038(3) Uani 1 1 d U A 1
C2G C 0.6631(11) 0.3654(7) 0.1595(5) 0.048(4) Uani 1 1 d U A 1
H2G H 0.6289 0.3919 0.1567 0.058 Uiso 1 1 calc R A 1
C3G C 0.6363(12) 0.3201(8) 0.1482(6) 0.056(4) Uani 1 1 d U A 1
H3G H 0.5835 0.3154 0.1389 0.068 Uiso 1 1 calc R A 1
C4G C 0.6826(12) 0.2835(8) 0.1503(6) 0.060(4) Uani 1 1 d U A 1
H4G H 0.6626 0.2531 0.1414 0.072 Uiso 1 1 calc R A 1
C5G C 0.7631(12) 0.2873(8) 0.1657(6) 0.055(4) Uani 1 1 d U A 1
H5G H 0.7961 0.2603 0.1673 0.066 Uiso 1 1 calc R A 1
C6G C 0.7898(11) 0.3334(7) 0.1783(5) 0.041(3) Uani 1 1 d U A 1
H6G H 0.8421 0.3376 0.1892 0.050 Uiso 1 1 calc R A 1
C1H C 0.7083(9) 0.4735(6) 0.1633(5) 0.033(3) Uani 1 1 d U A 1
C2H C 0.7177(9) 0.4867(6) 0.1310(5) 0.034(3) Uani 1 1 d U A 1
H2H H 0.7621 0.4765 0.1237 0.040 Uiso 1 1 calc R A 1
C3H C 0.6663(10) 0.5141(7) 0.1084(5) 0.042(3) Uani 1 1 d U A 1
H3H H 0.6742 0.5235 0.0858 0.050 Uiso 1 1 calc R A 1
C4H C 0.6003(10) 0.5279(7) 0.1200(5) 0.046(3) Uani 1 1 d U A 1
H4H H 0.5623 0.5462 0.1044 0.056 Uiso 1 1 calc R A 1
C5H C 0.5901(10) 0.5157(7) 0.1530(5) 0.046(3) Uani 1 1 d U A 1
H5H H 0.5461 0.5259 0.1606 0.055 Uiso 1 1 calc R A 1
C6H C 0.6444(10) 0.4884(7) 0.1749(5) 0.041(3) Uani 1 1 d U A 1
H6H H 0.6384 0.4797 0.1980 0.049 Uiso 1 1 calc R A 1
C1I C 0.9906(10) 0.2518(6) 0.1887(5) 0.034(3) Uani 1 1 d U A 1
C2I C 0.9423(10) 0.2505(7) 0.2138(5) 0.046(3) Uani 1 1 d U A 1
H2I H 0.9351 0.2791 0.2262 0.055 Uiso 1 1 calc R A 1
C3I C 0.9064(11) 0.2087(7) 0.2202(6) 0.049(4) Uani 1 1 d U A 1
H3I H 0.8723 0.2091 0.2357 0.059 Uiso 1 1 calc R A 1
C4I C 0.9193(11) 0.1690(7) 0.2049(6) 0.050(4) Uani 1 1 d U A 1
H4I H 0.8991 0.1397 0.2118 0.060 Uiso 1 1 calc R A 1
C5I C 0.9602(10) 0.1675(7) 0.1796(5) 0.046(3) Uani 1 1 d U A 1
H5I H 0.9630 0.1382 0.1671 0.055 Uiso 1 1 calc R A 1
C6I C 0.9993(10) 0.2087(6) 0.1715(5) 0.041(3) Uani 1 1 d U A 1
H6I H 1.0305 0.2071 0.1546 0.049 Uiso 1 1 calc R A 1
C1K C 0.9453(10) 0.6565(6) 0.1863(5) 0.039(3) Uani 1 1 d U A 1
C2K C 1.0147(11) 0.6571(7) 0.2107(6) 0.048(4) Uani 1 1 d U A 1
H2K H 1.0334 0.6293 0.2244 0.057 Uiso 1 1 calc R A 1
C3K C 1.0569(13) 0.7009(8) 0.2143(6) 0.061(4) Uani 1 1 d U A 1
H3K H 1.1043 0.7034 0.2310 0.074 Uiso 1 1 calc R A 1
C4K C 1.0274(13) 0.7398(8) 0.1931(6) 0.061(4) Uani 1 1 d U A 1
H4K H 1.0552 0.7692 0.1953 0.073 Uiso 1 1 calc R A 1
C5K C 0.9625(12) 0.7371(7) 0.1701(6) 0.054(4) Uani 1 1 d U A 1
H5K H 0.9431 0.7652 0.1570 0.065 Uiso 1 1 calc R A 1
C6K C 0.9199(11) 0.6939(7) 0.1640(6) 0.046(3) Uani 1 1 d U A 1
H6K H 0.8759 0.6912 0.1452 0.055 Uiso 1 1 calc R A 1
C1L C 0.8028(10) 0.6115(6) 0.1935(5) 0.037(3) Uani 1 1 d U A 1
C2L C 0.7373(11) 0.6221(7) 0.1684(6) 0.048(3) Uani 1 1 d U A 1
H2L H 0.7402 0.6248 0.1441 0.058 Uiso 1 1 calc R A 1
C3L C 0.6668(11) 0.6291(7) 0.1771(6) 0.048(4) Uani 1 1 d U A 1
H3L H 0.6213 0.6321 0.1593 0.058 Uiso 1 1 calc R A 1
C4L C 0.6668(11) 0.6314(7) 0.2134(5) 0.047(3) Uani 1 1 d U A 1
H4L H 0.6213 0.6396 0.2205 0.056 Uiso 1 1 calc R A 1
C5L C 0.7321(10) 0.6218(7) 0.2393(5) 0.042(3) Uani 1 1 d U A 1
H5L H 0.7319 0.6222 0.2640 0.050 Uiso 1 1 calc R A 1
C6L C 0.7980(10) 0.6115(6) 0.2274(5) 0.041(3) Uani 1 1 d U A 1
H6L H 0.8426 0.6040 0.2449 0.049 Uiso 1 1 calc R A 1
C1XX C 0.9419(8) 0.5796(6) 0.1197(4) 0.027(3) Uani 1 1 d U A 1
H1X1 H 0.9868 0.5759 0.1397 0.032 Uiso 1 1 calc R A 1
H1X2 H 0.9492 0.6091 0.1063 0.032 Uiso 1 1 calc R A 1
C2XX C 0.8703(9) 0.5853(6) 0.1347(4) 0.029(3) Uani 1 1 d U A 1
H2X1 H 0.8402 0.5552 0.1303 0.035 Uiso 1 1 calc R A 1
H2X2 H 0.8388 0.6118 0.1218 0.035 Uiso 1 1 calc R A 1
C1YY C 0.9388(9) 0.3239(6) 0.1194(4) 0.030(3) Uani 1 1 d U A 1
H1Y1 H 0.9114 0.3288 0.1387 0.036 Uiso 1 1 calc R A 1
H1Y2 H 0.9174 0.2949 0.1057 0.036 Uiso 1 1 calc R A 1
C2YY C 1.0230(9) 0.3161(6) 0.1354(4) 0.030(3) Uani 1 1 d U A 1
H2Y1 H 1.0519 0.3446 0.1303 0.036 Uiso 1 1 calc R A 1
H2Y2 H 1.0410 0.2876 0.1241 0.036 Uiso 1 1 calc R A 1
C1ZZ C 1.2159(9) 0.4825(6) 0.2446(4) 0.033(4) Uani 1 1 d U . 1
H1Z1 H 1.2652 0.4995 0.2480 0.039 Uiso 1 1 calc R . 1
H1Z2 H 1.1825 0.5020 0.2563 0.039 Uiso 1 1 calc R . 1
C2ZZ C 0.7707(9) 0.4327(6) 0.2364(4) 0.031(4) Uani 1 1 d U . 1
H2Z1 H 0.7194 0.4212 0.2376 0.037 Uiso 1 1 calc R . 1
H2Z2 H 0.8079 0.4095 0.2499 0.037 Uiso 1 1 calc R . 1
P1A P 0.9353(2) 0.52789(14) 0.09051(11) 0.0237(8) Uani 1 1 d U A 1
P1B P 0.9255(2) 0.37641(14) 0.08999(11) 0.0250(9) Uani 1 1 d U A 1
P2 P 1.1737(2) 0.47955(16) 0.19726(11) 0.0263(9) Uani 1 1 d U A 1
P3 P 0.7782(2) 0.43165(16) 0.18924(11) 0.0282(9) Uani 1 1 d U A 1
P4 P 1.0417(2) 0.30674(13) 0.18410(10) 0.0218(8) Uani 1 1 d U A 1
P5 P 0.8923(2) 0.59828(14) 0.18185(11) 0.0218(8) Uani 1 1 d U A 1
Sb1A Sb 1.0000 0.01879(5) 0.2500 0.0299(4) Uani 1 2 d SDU . 1
F1A F 0.9007(9) 0.0332(10) 0.2491(7) 0.055(6) Uani 0.50 1 d PDU B 1
F2A F 1.0126(15) 0.0741(7) 0.2265(8) 0.074(7) Uani 0.50 1 d PDU C 1
F3A F 0.9693(13) -0.0122(9) 0.2075(5) 0.063(6) Uani 0.50 1 d PDU D 1
F1D F 0.8999(9) 0.0005(10) 0.2473(7) 0.055(6) Uani 0.50 1 d PDU E 1
F2D F 0.9763(13) 0.0486(9) 0.2055(5) 0.058(6) Uani 0.50 1 d PDU F 1
F3D F 1.0172(16) -0.0375(7) 0.2264(7) 0.073(7) Uani 0.50 1 d PDU G 1
Sb1B Sb 0.26529(17) 0.24299(10) 0.06460(7) 0.0574(9) Uani 0.534(3) 1 d PDU H 1
F1B F 0.2712(14) 0.3008(6) 0.0423(6) 0.078(7) Uani 0.534(3) 1 d PDU H 1
F2B F 0.2678(11) 0.1860(5) 0.0892(5) 0.051(5) Uani 0.534(3) 1 d PDU H 1
F3B F 0.1932(12) 0.2660(9) 0.0871(6) 0.075(7) Uani 0.534(3) 1 d PDU H 1
F4B F 0.1915(11) 0.2177(9) 0.0288(6) 0.080(8) Uani 0.534(3) 1 d PDU H 1
F5B F 0.3414(11) 0.2181(8) 0.0456(6) 0.071(7) Uani 0.534(3) 1 d PDU H 1
F6B F 0.3379(11) 0.2682(8) 0.1009(5) 0.075(7) Uani 0.534(3) 1 d PDU H 1
Sb1C Sb 0.0334(2) 0.16241(11) 0.06415(9) 0.0690(13) Uani 0.466(3) 1 d PDU H 2
F1C F 0.0642(15) 0.2151(7) 0.0910(7) 0.071(8) Uani 0.466(3) 1 d PDU H 2
F2C F 0.005(2) 0.1096(9) 0.0371(9) 0.115(12) Uani 0.466(3) 1 d PDU H 2
F3C F -0.0045(16) 0.1378(10) 0.1000(6) 0.081(9) Uani 0.466(3) 1 d PDU H 2
F4C F 0.1234(11) 0.1335(10) 0.0818(7) 0.075(8) Uani 0.466(3) 1 d PDU H 2
F5C F 0.076(2) 0.1871(14) 0.0298(8) 0.133(14) Uani 0.466(3) 1 d PDU H 2
F6C F -0.0617(12) 0.1860(14) 0.0517(12) 0.133(14) Uani 0.466(3) 1 d PDU H 2
O1Q O 0.8393(14) 0.2346(14) 0.0424(10) 0.127(14) Uani 0.596(16) 1 d PDU I 1
H1Q H 0.8356 0.2535 0.0251 0.191 Uiso 0.596(16) 1 calc PRD I 1
C1Q C 0.7731(15) 0.2373(13) 0.0558(7) 0.052(8) Uani 0.596(16) 1 d PDU I 1
H1Q1 H 0.7717 0.2694 0.0669 0.063 Uiso 0.596(16) 1 calc PR I 1
H1Q2 H 0.7768 0.2129 0.0749 0.063 Uiso 0.596(16) 1 calc PR I 1
C2Q C 0.6976(14) 0.2297(13) 0.0285(9) 0.059(8) Uani 0.596(16) 1 d PDU I 1
H2Q1 H 0.7026 0.2412 0.0050 0.089 Uiso 0.596(16) 1 calc PR I 1
H2Q2 H 0.6573 0.2478 0.0360 0.089 Uiso 0.596(16) 1 calc PR I 1
H2Q3 H 0.6848 0.1953 0.0271 0.089 Uiso 0.596(16) 1 calc PR I 1
O1S O 0.476(2) 0.2869(12) 0.0908(10) 0.066(11) Uani 0.404(16) 1 d PDU I 2
H1S H 0.4296 0.2811 0.0876 0.099 Uiso 0.404(16) 1 calc PRD I 2
C1S C 0.490(3) 0.3144(16) 0.0616(13) 0.076(14) Uani 0.404(16) 1 d PDU I 2
H1S1 H 0.4772 0.2943 0.0397 0.091 Uiso 0.404(16) 1 calc PR I 2
H1S2 H 0.5447 0.3221 0.0661 0.091 Uiso 0.404(16) 1 calc PR I 2
C2S C 0.445(3) 0.3617(15) 0.0547(14) 0.072(14) Uani 0.404(16) 1 d PDU I 2
H2S1 H 0.3903 0.3546 0.0504 0.107 Uiso 0.404(16) 1 calc PR I 2
H2S2 H 0.4557 0.3779 0.0338 0.107 Uiso 0.404(16) 1 calc PR I 2
H2S3 H 0.4593 0.3827 0.0756 0.107 Uiso 0.404(16) 1 calc PR I 2
O1R O 0.369(2) 0.5032(12) 0.0963(10) 0.059(11) Uani 0.379(19) 1 d PDU J 1
H1R H 0.4127 0.4908 0.0998 0.089 Uiso 0.379(19) 1 calc PRD J 1
C1R C 0.374(3) 0.5533(12) 0.0883(13) 0.054(12) Uani 0.379(19) 1 d PDU J 1
H1R1 H 0.4035 0.5698 0.1098 0.064 Uiso 0.379(19) 1 calc PR J 1
H1R2 H 0.3222 0.5670 0.0830 0.064 Uiso 0.379(19) 1 calc PR J 1
C2R C 0.410(3) 0.5644(17) 0.0572(13) 0.063(13) Uani 0.379(19) 1 d PDU J 1
H2R1 H 0.4538 0.5429 0.0581 0.095 Uiso 0.379(19) 1 calc PR J 1
H2R2 H 0.4276 0.5980 0.0588 0.095 Uiso 0.379(19) 1 calc PR J 1
H2R3 H 0.3730 0.5595 0.0347 0.095 Uiso 0.379(19) 1 calc PR J 1
O1T O 0.552(3) 0.2061(19) 0.1011(12) 0.20(2) Uani 0.621(19) 1 d PDU J 2
H1T H 0.5545 0.2349 0.0945 0.305 Uiso 0.621(19) 1 calc PRD J 2
C1T C 0.551(2) 0.1749(17) 0.0717(13) 0.109(15) Uani 0.621(19) 1 d PDU J 2
H1T1 H 0.5023 0.1798 0.0541 0.131 Uiso 0.621(19) 1 calc PR J 2
H1T2 H 0.5517 0.1411 0.0801 0.131 Uiso 0.621(19) 1 calc PR J 2
C2T C 0.616(3) 0.182(2) 0.0527(13) 0.131(16) Uani 0.621(19) 1 d PDU J 2
H2T1 H 0.6148 0.2146 0.0432 0.197 Uiso 0.621(19) 1 calc PR J 2
H2T2 H 0.6108 0.1585 0.0330 0.197 Uiso 0.621(19) 1 calc PR J 2
H2T3 H 0.6647 0.1763 0.0696 0.197 Uiso 0.621(19) 1 calc PR J 2
O1P O 0.475(3) 0.361(2) 0.2732(15) 0.129(19) Uani 0.50 1 d PDU K -1
H1P H 0.4672 0.3390 0.2871 0.193 Uiso 0.50 1 calc PR K -1
C1P C 0.493(2) 0.3396(12) 0.2426(11) 0.056(10) Uani 0.50 1 d PDU K -1
H1P1 H 0.4471 0.3409 0.2228 0.068 Uiso 0.50 1 calc PR K -1
H1P2 H 0.5054 0.3052 0.2476 0.068 Uiso 0.50 1 calc PR K -1
C2P C 0.559(2) 0.364(2) 0.2303(14) 0.062(10) Uani 0.50 1 d PDU K -1
H2P1 H 0.5765 0.3919 0.2454 0.093 Uiso 0.50 1 calc PR K -1
H2P2 H 0.5420 0.3743 0.2054 0.093 Uiso 0.50 1 calc PR K -1
H2P3 H 0.6009 0.3408 0.2321 0.093 Uiso 0.50 1 calc PR K -1
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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 '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'
O O 0.0106 0.0060 '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
C2J C1J C6J 120.0 . .
C2J C1J P4 119.1(7) . .
C6J C1J P4 120.9(7) . .
C1J C2J C3J 120.0 . .
C1J C2J H2J 120.0 . .
C3J C2J H2J 120.0 . .
C2J C3J C4J 120.0 . .
C2J C3J H3J 120.0 . .
C4J C3J H3J 120.0 . .
C5J C4J C3J 120.0 . .
C5J C4J H4J 120.0 . .
C3J C4J H4J 120.0 . .
C4J C5J C6J 120.0 . .
C4J C5J H5J 120.0 . .
C6J C5J H5J 120.0 . .
C5J C6J C1J 120.0 . .
C5J C6J H6J 120.0 . .
C1J C6J H6J 120.0 . .
P1B Au1 P1A 128.31(14) . .
P1B Au1 Au3 107.55(10) . .
P1A Au1 Au3 117.90(10) . .
P1B Au1 Au2 120.55(10) . .
P1A Au1 Au2 105.16(10) . .
Au3 Au1 Au2 55.99(2) . .
P2 Au2 Au3 169.61(10) . .
P2 Au2 Au6 107.37(10) . .
Au3 Au2 Au6 62.253(17) . .
P2 Au2 Au1 129.25(10) . .
Au3 Au2 Au1 61.10(2) . .
Au6 Au2 Au1 123.34(2) . .
P2 Au2 Au4 111.31(11) . .
Au3 Au2 Au4 63.021(19) . .
Au6 Au2 Au4 54.96(2) . .
Au1 Au2 Au4 97.18(2) . .
P2 Au2 Au5 112.45(11) . .
Au3 Au2 Au5 62.95(2) . .
Au6 Au2 Au5 54.77(2) . .
Au1 Au2 Au5 98.97(2) . .
Au4 Au2 Au5 104.41(2) . .
P3 Au3 Au2 171.40(11) . .
P3 Au3 Au1 125.16(11) . .
Au2 Au3 Au1 62.91(2) . .
P3 Au3 Au6 109.67(11) . .
Au2 Au3 Au6 62.247(18) . .
Au1 Au3 Au6 125.15(2) . .
P3 Au3 Au4 114.85(12) . .
Au2 Au3 Au4 63.84(2) . .
Au1 Au3 Au4 98.73(2) . .
Au6 Au3 Au4 55.19(2) . .
P3 Au3 Au5 109.25(11) . .
Au2 Au3 Au5 64.21(2) . .
Au1 Au3 Au5 100.85(2) . .
Au6 Au3 Au5 55.13(2) . .
Au4 Au3 Au5 105.77(2) . .
P4 Au4 Au6 168.69(10) . .
P4 Au4 Au4 127.67(10) . 2_755
Au6 Au4 Au4 59.010(15) . 2_755
P4 Au4 Au3 121.71(10) . .
Au6 Au4 Au3 60.408(18) . .
Au4 Au4 Au3 101.03(2) 2_755 .
P4 Au4 Au2 111.24(10) . .
Au6 Au4 Au2 60.12(2) . .
Au4 Au4 Au2 118.566(17) 2_755 .
Au3 Au4 Au2 53.143(19) . .
P5 Au5 Au6 165.99(10) . .
P5 Au5 Au5 130.52(10) . 2_755
Au6 Au5 Au5 59.169(15) . 2_755
P5 Au5 Au3 108.30(10) . .
Au6 Au5 Au3 60.25(2) . .
Au5 Au5 Au3 119.184(16) 2_755 .
P5 Au5 Au2 121.38(10) . .
Au6 Au5 Au2 59.807(18) . .
Au5 Au5 Au2 98.94(2) 2_755 .
Au3 Au5 Au2 52.838(19) . .
Au4 Au6 Au4 61.98(3) . 2_755
Au4 Au6 Au5 122.57(2) . .
Au4 Au6 Au5 159.051(17) 2_755 .
Au4 Au6 Au5 159.055(17) . 2_755
Au4 Au6 Au5 122.56(2) 2_755 2_755
Au5 Au6 Au5 61.66(3) . 2_755
Au4 Au6 Au2 64.924(19) . .
Au4 Au6 Au2 126.25(3) 2_755 .
Au5 Au6 Au2 65.427(19) . .
Au5 Au6 Au2 104.37(3) 2_755 .
Au4 Au6 Au2 126.24(3) . 2_755
Au4 Au6 Au2 64.921(19) 2_755 2_755
Au5 Au6 Au2 104.37(3) . 2_755
Au5 Au6 Au2 65.424(19) 2_755 2_755
Au2 Au6 Au2 168.80(4) . 2_755
Au4 Au6 Au3 105.84(3) . 2_755
Au4 Au6 Au3 64.402(19) 2_755 2_755
Au5 Au6 Au3 126.01(3) . 2_755
Au5 Au6 Au3 64.620(18) 2_755 2_755
Au2 Au6 Au3 125.769(17) . 2_755
Au2 Au6 Au3 55.500(17) 2_755 2_755
Au4 Au6 Au3 64.404(19) . .
Au4 Au6 Au3 105.84(3) 2_755 .
Au5 Au6 Au3 64.621(18) . .
Au5 Au6 Au3 126.01(3) 2_755 .
Au2 Au6 Au3 55.500(17) . .
Au2 Au6 Au3 125.769(17) 2_755 .
Au3 Au6 Au3 169.35(4) 2_755 .
C6A C1A C2A 119.3(15) . .
C6A C1A P1A 120.2(13) . .
C2A C1A P1A 120.3(12) . .
C3A C2A C1A 120.8(16) . .
C3A C2A H2A 119.6 . .
C1A C2A H2A 119.6 . .
C2A C3A C4A 122.4(17) . .
C2A C3A H3A 118.8 . .
C4A C3A H3A 118.8 . .
C3A C4A C5A 118.4(16) . .
C3A C4A H4A 120.8 . .
C5A C4A H4A 120.8 . .
C4A C5A C6A 120.8(16) . .
C4A C5A H5A 119.6 . .
C6A C5A H5A 119.6 . .
C1A C6A C5A 118.3(16) . .
C1A C6A H6A 120.9 . .
C5A C6A H6A 120.9 . .
C2B C1B C6B 119.8(15) . .
C2B C1B P1A 124.0(12) . .
C6B C1B P1A 115.9(12) . .
C1B C2B C3B 119.2(16) . .
C1B C2B H2B 120.4 . .
C3B C2B H2B 120.4 . .
C2B C3B C4B 121.2(18) . .
C2B C3B H3B 119.4 . .
C4B C3B H3B 119.4 . .
C5B C4B C3B 119.4(17) . .
C5B C4B H4B 120.3 . .
C3B C4B H4B 120.3 . .
C4B C5B C6B 120.2(17) . .
C4B C5B H5B 119.9 . .
C6B C5B H5B 119.9 . .
C5B C6B C1B 120.0(17) . .
C5B C6B H6B 120.0 . .
C1B C6B H6B 120.0 . .
C6C C1C C2C 115.2(16) . .
C6C C1C P1B 126.3(15) . .
C2C C1C P1B 118.3(14) . .
C3C C2C C1C 121.7(19) . .
C3C C2C H2C 119.1 . .
C1C C2C H2C 119.1 . .
C2C C3C C4C 120(2) . .
C2C C3C H3C 120.2 . .
C4C C3C H3C 120.2 . .
C5C C4C C3C 119.7(19) . .
C5C C4C H4C 120.1 . .
C3C C4C H4C 120.1 . .
C4C C5C C6C 121(2) . .
C4C C5C H5C 119.6 . .
C6C C5C H5C 119.6 . .
C1C C6C C5C 122.9(18) . .
C1C C6C H6C 118.5 . .
C5C C6C H6C 118.5 . .
C6D C1D C2D 120.8(16) . .
C6D C1D P1B 119.2(13) . .
C2D C1D P1B 119.7(13) . .
C3D C2D C1D 116.4(17) . .
C3D C2D H2D 121.8 . .
C1D C2D H2D 121.8 . .
C4D C3D C2D 124.6(18) . .
C4D C3D H3D 117.7 . .
C2D C3D H3D 117.7 . .
C3D C4D C5D 119.0(17) . .
C3D C4D H4D 120.5 . .
C5D C4D H4D 120.5 . .
C4D C5D C6D 118.5(16) . .
C4D C5D H5D 120.8 . .
C6D C5D H5D 120.8 . .
C1D C6D C5D 120.5(16) . .
C1D C6D H6D 119.8 . .
C5D C6D H6D 119.8 . .
C6E C1E C2E 120.8(17) . .
C6E C1E P2 122.2(15) . .
C2E C1E P2 116.9(12) . .
C3E C2E C1E 118.9(17) . .
C3E C2E H2E 120.5 . .
C1E C2E H2E 120.5 . .
C2E C3E C4E 119(2) . .
C2E C3E H3E 120.4 . .
C4E C3E H3E 120.4 . .
C5E C4E C3E 124(2) . .
C5E C4E H4E 118.1 . .
C3E C4E H4E 118.1 . .
C4E C5E C6E 119(2) . .
C4E C5E H5E 120.6 . .
C6E C5E H5E 120.6 . .
C1E C6E C5E 117.8(19) . .
C1E C6E H6E 121.1 . .
C5E C6E H6E 121.1 . .
C2F C1F C6F 119.3(17) . .
C2F C1F P2 122.2(15) . .
C6F C1F P2 118.5(13) . .
C1F C2F C3F 120(2) . .
C1F C2F H2F 120.1 . .
C3F C2F H2F 120.1 . .
C4F C3F C2F 121(2) . .
C4F C3F H3F 119.5 . .
C2F C3F H3F 119.5 . .
C3F C4F C5F 121(2) . .
C3F C4F H4F 119.5 . .
C5F C4F H4F 119.5 . .
C4F C5F C6F 119(2) . .
C4F C5F H5F 120.6 . .
C6F C5F H5F 120.6 . .
C1F C6F C5F 119.9(18) . .
C1F C6F H6F 120.1 . .
C5F C6F H6F 120.1 . .
C6G C1G C2G 118.2(17) . .
C6G C1G P3 119.8(13) . .
C2G C1G P3 121.9(15) . .
C3G C2G C1G 121(2) . .
C3G C2G H2G 119.6 . .
C1G C2G H2G 119.6 . .
C4G C3G C2G 121(2) . .
C4G C3G H3G 119.6 . .
C2G C3G H3G 119.6 . .
C3G C4G C5G 123(2) . .
C3G C4G H4G 118.6 . .
C5G C4G H4G 118.6 . .
C6G C5G C4G 116(2) . .
C6G C5G H5G 121.9 . .
C4G C5G H5G 121.9 . .
C1G C6G C5G 121.2(18) . .
C1G C6G H6G 119.4 . .
C5G C6G H6G 119.4 . .
C2H C1H C6H 120.1(16) . .
C2H C1H P3 117.5(12) . .
C6H C1H P3 122.2(14) . .
C1H C2H C3H 122.5(17) . .
C1H C2H H2H 118.8 . .
C3H C2H H2H 118.8 . .
C2H C3H C4H 117.1(18) . .
C2H C3H H3H 121.4 . .
C4H C3H H3H 121.4 . .
C5H C4H C3H 121.5(18) . .
C5H C4H H4H 119.3 . .
C3H C4H H4H 119.3 . .
C4H C5H C6H 118.8(18) . .
C4H C5H H5H 120.6 . .
C6H C5H H5H 120.6 . .
C5H C6H C1H 119.9(18) . .
C5H C6H H6H 120.0 . .
C1H C6H H6H 120.0 . .
C6I C1I C2I 116.5(16) . .
C6I C1I P4 124.1(14) . .
C2I C1I P4 119.2(13) . .
C3I C2I C1I 121.6(18) . .
C3I C2I H2I 119.2 . .
C1I C2I H2I 119.2 . .
C4I C3I C2I 120(2) . .
C4I C3I H3I 120.2 . .
C2I C3I H3I 120.2 . .
C3I C4I C5I 123(2) . .
C3I C4I H4I 118.7 . .
C5I C4I H4I 118.7 . .
C4I C5I C6I 121.1(18) . .
C4I C5I H5I 119.5 . .
C6I C5I H5I 119.5 . .
C1I C6I C5I 118.2(18) . .
C1I C6I H6I 120.9 . .
C5I C6I H6I 120.9 . .
C6K C1K C2K 123.0(18) . .
C6K C1K P5 120.5(15) . .
C2K C1K P5 116.2(14) . .
C1K C2K C3K 117.3(19) . .
C1K C2K H2K 121.3 . .
C3K C2K H2K 121.3 . .
C4K C3K C2K 119(2) . .
C4K C3K H3K 120.7 . .
C2K C3K H3K 120.7 . .
C5K C4K C3K 122(2) . .
C5K C4K H4K 119.2 . .
C3K C4K H4K 119.2 . .
C4K C5K C6K 122(2) . .
C4K C5K H5K 118.9 . .
C6K C5K H5K 118.9 . .
C1K C6K C5K 117(2) . .
C1K C6K H6K 121.7 . .
C5K C6K H6K 121.7 . .
C6L C1L C2L 116.9(17) . .
C6L C1L P5 120.2(14) . .
C2L C1L P5 122.9(15) . .
C1L C2L C3L 123.0(19) . .
C1L C2L H2L 118.5 . .
C3L C2L H2L 118.5 . .
C4L C3L C2L 116.6(18) . .
C4L C3L H3L 121.7 . .
C2L C3L H3L 121.7 . .
C5L C4L C3L 121.3(18) . .
C5L C4L H4L 119.4 . .
C3L C4L H4L 119.4 . .
C4L C5L C6L 116.8(18) . .
C4L C5L H5L 121.6 . .
C6L C5L H5L 121.6 . .
C1L C6L C5L 124.9(18) . .
C1L C6L H6L 117.6 . .
C5L C6L H6L 117.6 . .
C2XX C1XX P1A 111.7(11) . .
C2XX C1XX H1X1 109.3 . .
P1A C1XX H1X1 109.3 . .
C2XX C1XX H1X2 109.3 . .
P1A C1XX H1X2 109.3 . .
H1X1 C1XX H1X2 107.9 . .
C1XX C2XX P5 112.5(11) . .
C1XX C2XX H2X1 109.1 . .
P5 C2XX H2X1 109.1 . .
C1XX C2XX H2X2 109.1 . .
P5 C2XX H2X2 109.1 . .
H2X1 C2XX H2X2 107.8 . .
C2YY C1YY P1B 110.2(11) . .
C2YY C1YY H1Y1 109.6 . .
P1B C1YY H1Y1 109.6 . .
C2YY C1YY H1Y2 109.6 . .
P1B C1YY H1Y2 109.6 . .
H1Y1 C1YY H1Y2 108.1 . .
C1YY C2YY P4 111.8(11) . .
C1YY C2YY H2Y1 109.3 . .
P4 C2YY H2Y1 109.3 . .
C1YY C2YY H2Y2 109.3 . .
P4 C2YY H2Y2 109.3 . .
H2Y1 C2YY H2Y2 107.9 . .
C2ZZ C1ZZ P2 114.7(12) 2_755 .
C2ZZ C1ZZ H1Z1 108.6 2_755 .
P2 C1ZZ H1Z1 108.6 . .
C2ZZ C1ZZ H1Z2 108.6 2_755 .
P2 C1ZZ H1Z2 108.6 . .
H1Z1 C1ZZ H1Z2 107.6 . .
C1ZZ C2ZZ P3 115.9(11) 2_755 .
C1ZZ C2ZZ H2Z1 108.3 2_755 .
P3 C2ZZ H2Z1 108.3 . .
C1ZZ C2ZZ H2Z2 108.3 2_755 .
P3 C2ZZ H2Z2 108.3 . .
H2Z1 C2ZZ H2Z2 107.4 . .
C1XX P1A C1A 103.9(7) . .
C1XX P1A C1B 103.8(7) . .
C1A P1A C1B 107.3(7) . .
C1XX P1A Au1 116.8(5) . .
C1A P1A Au1 115.4(5) . .
C1B P1A Au1 108.6(5) . .
C1C P1B C1D 106.5(8) . .
C1C P1B C1YY 104.6(8) . .
C1D P1B C1YY 102.7(8) . .
C1C P1B Au1 110.8(6) . .
C1D P1B Au1 114.5(6) . .
C1YY P1B Au1 116.8(5) . .
C1ZZ P2 C1F 102.7(8) . .
C1ZZ P2 C1E 108.2(8) . .
C1F P2 C1E 104.4(8) . .
C1ZZ P2 Au2 113.7(5) . .
C1F P2 Au2 113.2(6) . .
C1E P2 Au2 113.8(6) . .
C1G P3 C1H 104.0(8) . .
C1G P3 C2ZZ 102.0(8) . .
C1H P3 C2ZZ 109.3(8) . .
C1G P3 Au3 113.8(6) . .
C1H P3 Au3 113.7(6) . .
C2ZZ P3 Au3 113.1(5) . .
C1I P4 C1J 105.7(7) . .
C1I P4 C2YY 103.7(8) . .
C1J P4 C2YY 104.1(7) . .
C1I P4 Au4 114.3(6) . .
C1J P4 Au4 113.2(4) . .
C2YY P4 Au4 114.6(5) . .
C2XX P5 C1L 106.4(8) . .
C2XX P5 C1K 105.0(8) . .
C1L P5 C1K 105.7(8) . .
C2XX P5 Au5 113.0(5) . .
C1L P5 Au5 112.3(6) . .
C1K P5 Au5 113.8(6) . .
F3A Sb1A F3A 123.7(18) . 2_755
F3A Sb1A F2A 142.8(13) . 2_755
F3A Sb1A F2A 89.9(13) 2_755 2_755
F3A Sb1A F2A 89.9(13) . .
F3A Sb1A F2A 142.8(13) 2_755 .
F2A Sb1A F2A 65.1(19) 2_755 .
F3A Sb1A F1A 102.7(11) . 2_755
F3A Sb1A F1A 89.1(11) 2_755 2_755
F2A Sb1A F1A 92.2(12) 2_755 2_755
F2A Sb1A F1A 66.1(12) . 2_755
F3A Sb1A F1A 89.1(11) . .
F3A Sb1A F1A 102.7(11) 2_755 .
F2A Sb1A F1A 66.1(12) 2_755 .
F2A Sb1A F1A 92.2(12) . .
F1A Sb1A F1A 154.8(17) 2_755 .
F3A Sb1A F1D 74.0(11) . .
F3A Sb1A F1D 91.1(11) 2_755 .
F2A Sb1A F1D 91.7(12) 2_755 .
F2A Sb1A F1D 115.5(12) . .
F1A Sb1A F1D 176.1(14) 2_755 .
F1A Sb1A F1D 28.5(9) . .
F3A Sb1A F1D 91.1(11) . 2_755
F3A Sb1A F1D 74.0(11) 2_755 2_755
F2A Sb1A F1D 115.5(12) 2_755 2_755
F2A Sb1A F1D 91.7(12) . 2_755
F1A Sb1A F1D 28.5(9) 2_755 2_755
F1A Sb1A F1D 176.1(14) . 2_755
F1D Sb1A F1D 148.3(17) . 2_755
F3A Sb1A F2D 54.7(12) . .
F3A Sb1A F2D 175.0(10) 2_755 .
F2A Sb1A F2D 93.1(14) 2_755 .
F2A Sb1A F2D 36.8(10) . .
F1A Sb1A F2D 86.8(10) 2_755 .
F1A Sb1A F2D 82.1(10) . .
F1D Sb1A F2D 92.8(11) . .
F1D Sb1A F2D 101.1(10) 2_755 .
F3A Sb1A F2D 175.0(10) . 2_755
F3A Sb1A F2D 54.7(12) 2_755 2_755
F2A Sb1A F2D 36.8(10) 2_755 2_755
F2A Sb1A F2D 93.1(14) . 2_755
F1A Sb1A F2D 82.1(10) 2_755 2_755
F1A Sb1A F2D 86.8(10) . 2_755
F1D Sb1A F2D 101.1(10) . 2_755
F1D Sb1A F2D 92.8(11) 2_755 2_755
F2D Sb1A F2D 127.4(17) . 2_755
F3A Sb1A F3D 38.6(11) . .
F3A Sb1A F3D 89.6(14) 2_755 .
F2A Sb1A F3D 177.7(12) 2_755 .
F2A Sb1A F3D 114.2(13) . .
F1A Sb1A F3D 85.5(12) 2_755 .
F1A Sb1A F3D 116.2(12) . .
F1D Sb1A F3D 90.6(12) . .
F1D Sb1A F3D 62.2(12) 2_755 .
F2D Sb1A F3D 87.2(12) . .
F2D Sb1A F3D 142.1(13) 2_755 .
F3A Sb1A F3D 89.6(14) . 2_755
F3A Sb1A F3D 38.6(11) 2_755 2_755
F2A Sb1A F3D 114.2(13) 2_755 2_755
F2A Sb1A F3D 177.7(12) . 2_755
F1A Sb1A F3D 116.2(12) 2_755 2_755
F1A Sb1A F3D 85.6(12) . 2_755
F1D Sb1A F3D 62.2(12) . 2_755
F1D Sb1A F3D 90.6(12) 2_755 2_755
F2D Sb1A F3D 142.1(13) . 2_755
F2D Sb1A F3D 87.2(12) 2_755 2_755
F3D Sb1A F3D 66.6(17) . 2_755
F6B Sb1B F5B 88.5(11) . .
F6B Sb1B F4B 179.1(12) . .
F5B Sb1B F4B 92.4(11) . .
F6B Sb1B F3B 88.4(11) . .
F5B Sb1B F3B 175.4(11) . .
F4B Sb1B F3B 90.8(11) . .
F6B Sb1B F1B 85.3(11) . .
F5B Sb1B F1B 90.8(11) . .
F4B Sb1B F1B 95.2(12) . .
F3B Sb1B F1B 92.2(11) . .
F6B Sb1B F2B 90.3(10) . .
F5B Sb1B F2B 87.0(10) . .
F4B Sb1B F2B 89.3(11) . .
F3B Sb1B F2B 89.7(10) . .
F1B Sb1B F2B 175.1(10) . .
F6C Sb1C F2C 90.4(18) . .
F6C Sb1C F1C 90.8(16) . .
F2C Sb1C F1C 178.6(16) . .
F6C Sb1C F5C 102(2) . .
F2C Sb1C F5C 90.0(18) . .
F1C Sb1C F5C 89.1(16) . .
F6C Sb1C F4C 171.0(17) . .
F2C Sb1C F4C 88.5(15) . .
F1C Sb1C F4C 90.4(13) . .
F5C Sb1C F4C 87.1(16) . .
F6C Sb1C F3C 80.6(17) . .
F2C Sb1C F3C 91.4(16) . .
F1C Sb1C F3C 89.5(13) . .
F5C Sb1C F3C 177.2(17) . .
F4C Sb1C F3C 90.5(13) . .
O1Q C1Q C2Q 116.2(19) . .
O1Q C1Q H1Q1 108.2 . .
C2Q C1Q H1Q1 108.2 . .
O1Q C1Q H1Q2 108.2 . .
C2Q C1Q H1Q2 108.2 . .
H1Q1 C1Q H1Q2 107.4 . .
C1S O1S H1S 109.5 . .
O1S C1S C2S 114.3(11) . .
O1S C1S H1S1 108.7 . .
C2S C1S H1S1 108.7 . .
O1S C1S H1S2 108.7 . .
C2S C1S H1S2 108.7 . .
H1S1 C1S H1S2 107.6 . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
O1R C1R C2R 115(2) . .
O1R C1R H1R1 108.5 . .
C2R C1R H1R1 108.5 . .
O1R C1R H1R2 108.5 . .
C2R C1R H1R2 108.5 . .
H1R1 C1R H1R2 107.5 . .
C1T O1T H1T 109.5 . .
O1T C1T C2T 115.1(11) . .
O1T C1T H1T1 108.5 . .
C2T C1T H1T1 108.5 . .
O1T C1T H1T2 108.5 . .
C2T C1T H1T2 108.5 . .
H1T1 C1T H1T2 107.5 . .
C1T C2T H2T1 109.5 . .
C1T C2T H2T2 109.5 . .
H2T1 C2T H2T2 109.5 . .
C1T C2T H2T3 109.5 . .
H2T1 C2T H2T3 109.5 . .
H2T2 C2T H2T3 109.5 . .
O1P C1P C2P 114(2) . .
O1P C1P H1P1 108.7 . .
C2P C1P H1P1 108.7 . .
O1P C1P H1P2 108.7 . .
C2P C1P H1P2 108.7 . .
H1P1 C1P H1P2 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1J C2J 1.3900 .
C1J C6J 1.3900 .
C1J P4 1.826(9) .
C2J C3J 1.3900 .
C2J H2J 0.9500 .
C3J C4J 1.3900 .
C3J H3J 0.9500 .
C4J C5J 1.3900 .
C4J H4J 0.9500 .
C5J C6J 1.3900 .
C5J H5J 0.9500 .
C6J H6J 0.9500 .
Au1 P1B 2.333(4) .
Au1 P1A 2.335(4) .
Au1 Au3 2.7769(9) .
Au1 Au2 2.8240(8) .
Au2 P2 2.327(4) .
Au2 Au3 2.6294(8) .
Au2 Au6 2.8235(6) .
Au2 Au4 2.9495(8) .
Au2 Au5 2.9708(8) .
Au3 P3 2.311(4) .
Au3 Au6 2.8237(6) .
Au3 Au4 2.9285(8) .
Au3 Au5 2.9384(8) .
Au4 P4 2.300(4) .
Au4 Au6 2.6661(9) .
Au4 Au4 2.7456(12) 2_755
Au5 P5 2.311(4) .
Au5 Au6 2.6683(9) .
Au5 Au5 2.7350(12) 2_755
Au6 Au4 2.6662(9) 2_755
Au6 Au5 2.6683(9) 2_755
Au6 Au2 2.8236(6) 2_755
Au6 Au3 2.8236(6) 2_755
C1A C6A 1.39(2) .
C1A C2A 1.40(2) .
C1A P1A 1.814(16) .
C2A C3A 1.34(2) .
C2A H2A 0.9500 .
C3A C4A 1.38(2) .
C3A H3A 0.9500 .
C4A C5A 1.38(2) .
C4A H4A 0.9500 .
C5A C6A 1.43(2) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C1B C2B 1.37(2) .
C1B C6B 1.41(2) .
C1B P1A 1.821(16) .
C2B C3B 1.39(2) .
C2B H2B 0.9500 .
C3B C4B 1.39(2) .
C3B H3B 0.9500 .
C4B C5B 1.37(2) .
C4B H4B 0.9500 .
C5B C6B 1.38(2) .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
C1C C6C 1.39(2) .
C1C C2C 1.43(3) .
C1C P1B 1.756(17) .
C2C C3C 1.39(3) .
C2C H2C 0.9500 .
C3C C4C 1.41(3) .
C3C H3C 0.9500 .
C4C C5C 1.33(3) .
C4C H4C 0.9500 .
C5C C6C 1.40(2) .
C5C H5C 0.9500 .
C6C H6C 0.9500 .
C1D C6D 1.38(2) .
C1D C2D 1.40(2) .
C1D P1B 1.812(17) .
C2D C3D 1.40(2) .
C2D H2D 0.9500 .
C3D C4D 1.34(2) .
C3D H3D 0.9500 .
C4D C5D 1.41(2) .
C4D H4D 0.9500 .
C5D C6D 1.41(2) .
C5D H5D 0.9500 .
C6D H6D 0.9500 .
C1E C6E 1.38(2) .
C1E C2E 1.42(2) .
C1E P2 1.831(17) .
C2E C3E 1.34(2) .
C2E H2E 0.9500 .
C3E C4E 1.39(3) .
C3E H3E 0.9500 .
C4E C5E 1.30(3) .
C4E H4E 0.9500 .
C5E C6E 1.43(3) .
C5E H5E 0.9500 .
C6E H6E 0.9500 .
C1F C2F 1.38(2) .
C1F C6F 1.40(3) .
C1F P2 1.827(17) .
C2F C3F 1.38(3) .
C2F H2F 0.9500 .
C3F C4F 1.35(3) .
C3F H3F 0.9500 .
C4F C5F 1.36(3) .
C4F H4F 0.9500 .
C5F C6F 1.40(2) .
C5F H5F 0.9500 .
C6F H6F 0.9500 .
C1G C6G 1.39(3) .
C1G C2G 1.42(2) .
C1G P3 1.800(18) .
C2G C3G 1.38(3) .
C2G H2G 0.9500 .
C3G C4G 1.31(3) .
C3G H3G 0.9500 .
C4G C5G 1.45(3) .
C4G H4G 0.9500 .
C5G C6G 1.41(3) .
C5G H5G 0.9500 .
C6G H6G 0.9500 .
C1H C2H 1.34(2) .
C1H C6H 1.39(2) .
C1H P3 1.835(17) .
C2H C3H 1.35(2) .
C2H H2H 0.9500 .
C3H C4H 1.41(2) .
C3H H3H 0.9500 .
C4H C5H 1.37(3) .
C4H H4H 0.9500 .
C5H C6H 1.37(2) .
C5H H5H 0.9500 .
C6H H6H 0.9500 .
C1I C6I 1.39(2) .
C1I C2I 1.44(2) .
C1I P4 1.808(17) .
C2I C3I 1.38(2) .
C2I H2I 0.9500 .
C3I C4I 1.29(3) .
C3I H3I 0.9500 .
C4I C5I 1.35(3) .
C4I H4I 0.9500 .
C5I C6I 1.42(3) .
C5I H5I 0.9500 .
C6I H6I 0.9500 .
C1K C6K 1.36(3) .
C1K C2K 1.39(3) .
C1K P5 1.864(18) .
C2K C3K 1.42(3) .
C2K H2K 0.9500 .
C3K C4K 1.38(3) .
C3K H3K 0.9500 .
C4K C5K 1.30(3) .
C4K H4K 0.9500 .
C5K C6K 1.41(3) .
C5K H5K 0.9500 .
C6K H6K 0.9500 .
C1L C6L 1.32(2) .
C1L C2L 1.38(2) .
C1L P5 1.809(17) .
C2L C3L 1.40(3) .
C2L H2L 0.9500 .
C3L C4L 1.40(3) .
C3L H3L 0.9500 .
C4L C5L 1.39(2) .
C4L H4L 0.9500 .
C5L C6L 1.40(2) .
C5L H5L 0.9500 .
C6L H6L 0.9500 .
C1XX C2XX 1.54(2) .
C1XX P1A 1.808(16) .
C1XX H1X1 0.9900 .
C1XX H1X2 0.9900 .
C2XX P5 1.805(16) .
C2XX H2X1 0.9900 .
C2XX H2X2 0.9900 .
C1YY C2YY 1.52(2) .
C1YY P1B 1.825(16) .
C1YY H1Y1 0.9900 .
C1YY H1Y2 0.9900 .
C2YY P4 1.844(16) .
C2YY H2Y1 0.9900 .
C2YY H2Y2 0.9900 .
C1ZZ C2ZZ 1.55(2) 2_755
C1ZZ P2 1.813(17) .
C1ZZ H1Z1 0.9900 .
C1ZZ H1Z2 0.9900 .
C2ZZ C1ZZ 1.55(2) 2_755
C2ZZ P3 1.849(16) .
C2ZZ H2Z1 0.9900 .
C2ZZ H2Z2 0.9900 .
Sb1A F3A 1.819(14) .
Sb1A F3A 1.819(14) 2_755
Sb1A F2A 1.819(14) 2_755
Sb1A F2A 1.819(14) .
Sb1A F1A 1.831(14) 2_755
Sb1A F1A 1.831(14) .
Sb1A F1D 1.859(14) .
Sb1A F1D 1.859(14) 2_755
Sb1A F2D 1.862(15) .
Sb1A F2D 1.862(15) 2_755
Sb1A F3D 1.866(15) .
Sb1A F3D 1.866(15) 2_755
Sb1B F6B 1.828(12) .
Sb1B F5B 1.828(11) .
Sb1B F4B 1.829(12) .
Sb1B F3B 1.830(12) .
Sb1B F1B 1.831(12) .
Sb1B F2B 1.836(11) .
Sb1C F6C 1.800(15) .
Sb1C F2C 1.803(15) .
Sb1C F1C 1.803(15) .
Sb1C F5C 1.804(15) .
Sb1C F4C 1.804(15) .
Sb1C F3C 1.804(15) .
O1Q C1Q 1.404(18) .
O1Q H1Q 0.8400 .
C1Q C2Q 1.538(18) .
C1Q H1Q1 0.9900 .
C1Q H1Q2 0.9900 .
C2Q H2Q1 0.9800 .
C2Q H2Q2 0.9800 .
C2Q H2Q3 0.9800 .
O1S C1S 1.424(10) .
O1S H1S 0.8400 .
C1S C2S 1.535(10) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
O1R C1R 1.428(19) .
O1R H1R 0.8400 .
C1R C2R 1.516(19) .
C1R H1R1 0.9900 .
C1R H1R2 0.9900 .
C2R H2R1 0.9800 .
C2R H2R2 0.9800 .
C2R H2R3 0.9800 .
O1T C1T 1.421(10) .
O1T H1T 0.8400 .
C1T C2T 1.532(10) .
C1T H1T1 0.9900 .
C1T H1T2 0.9900 .
C2T H2T1 0.9800 .
C2T H2T2 0.9800 .
C2T H2T3 0.9800 .
O1P C1P 1.415(19) .
O1P H1P 0.8400 .
C1P C2P 1.537(19) .
C1P H1P1 0.9900 .
C1P H1P2 0.9900 .
C2P H2P1 0.9800 .
C2P H2P2 0.9800 .
C2P H2P3 0.9800 .
