#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:01:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180000 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/94/7029462.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_7029462
loop_
_publ_author_name
'Shakirova, Julia R.'
'Grachova, Elena V.'
'Karttunen, Antti J.'
'Gurzhiy, Vladislav V.'
'Tunik, Sergey P.'
'Koshevoy, Igor O.'
_publ_section_title
;
 Metallophilicity-assisted assembly of phosphine-based cage molecules.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6236
_journal_page_last               6243
_journal_paper_doi               10.1039/c3dt53645a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C98 H90 Au6 N2 P6, 2(F6 P), 4(H2 O)'
_chemical_formula_sum            'C98 H98 Au6 F12 N2 O4 P8'
_chemical_formula_weight         3025.34
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 91.857(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.2957(9)
_cell_length_b                   18.2873(10)
_cell_length_c                   18.9512(10)
_cell_measurement_reflns_used    9629
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.70
_cell_measurement_theta_min      2.42
_cell_volume                     5644.6(5)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41225
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.674
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.946
_exptl_absorpt_correction_T_max  0.535
_exptl_absorpt_correction_T_min  0.192
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_description       plate
_exptl_crystal_F_000             2868
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.090
_refine_diff_density_max         6.502
_refine_diff_density_min         -3.138
_refine_diff_density_rms         0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         9723
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0608P)²+311.5215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.1977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7388
_reflns_number_total             9723
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3dt53645a2.cif
_cod_data_source_block           1
_cod_database_code               7029462
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.192
_shelx_estimated_absorpt_t_max   0.535
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7179(11) 0.3151(12) 0.1075(8) 0.038(5) Uani 1 1 d . . . . .
C2 C 0.6280(12) 0.3299(17) 0.1268(11) 0.068(8) Uani 1 1 d . . . . .
H2A H 0.6111 0.3781 0.1088 0.103 Uiso 1 1 calc R U . . .
H2B H 0.6236 0.3289 0.1782 0.103 Uiso 1 1 calc R U . . .
H2C H 0.5924 0.2922 0.1055 0.103 Uiso 1 1 calc R U . . .
C3 C 0.7710(13) 0.3765(15) 0.1375(10) 0.061(7) Uani 1 1 d . . . . .
H3A H 0.7517 0.4233 0.1181 0.091 Uiso 1 1 calc R U . . .
H3B H 0.8281 0.3685 0.1247 0.091 Uiso 1 1 calc R U . . .
H3C H 0.7675 0.3772 0.1890 0.091 Uiso 1 1 calc R U . . .
C4 C 0.7440(15) 0.2407(15) 0.1357(11) 0.066(7) Uani 1 1 d . . . . .
H4A H 0.7078 0.2029 0.1153 0.099 Uiso 1 1 calc R U . . .
H4B H 0.7405 0.2402 0.1872 0.099 Uiso 1 1 calc R U . . .
H4C H 0.8007 0.2308 0.1228 0.099 Uiso 1 1 calc R U . . .
C5 C 0.5692(9) 0.2732(10) -0.3272(8) 0.027(4) Uani 1 1 d . . . . .
C6 C 0.6230(11) 0.2173(12) -0.3171(9) 0.043(5) Uani 1 1 d . . . . .
H7 H 0.6550 0.2017 -0.3553 0.051 Uiso 1 1 calc R U . . .
C7 C 0.6326(11) 0.1820(11) -0.2524(9) 0.040(5) Uani 1 1 d . . . . .
H36 H 0.6697 0.1422 -0.2468 0.048 Uiso 1 1 calc R U . . .
C8 C 0.5876(9) 0.2055(10) -0.1965(8) 0.027(4) Uani 1 1 d . . . . .
C9 C 0.5363(11) 0.2632(10) -0.2059(9) 0.036(4) Uani 1 1 d . . . . .
H37 H 0.5063 0.2801 -0.1670 0.043 Uiso 1 1 calc R U . . .
C10 C 0.5261(11) 0.2983(11) -0.2702(9) 0.037(4) Uani 1 1 d . . . . .
H6 H 0.4902 0.3390 -0.2752 0.045 Uiso 1 1 calc R U . . .
C11 C 1.0301(11) 0.2554(12) -0.0469(10) 0.041(5) Uani 1 1 d . . . . .
C12 C 1.0302(17) 0.2443(17) 0.0263(13) 0.077(9) Uani 1 1 d . . . . .
H9 H 0.9870 0.2628 0.0536 0.093 Uiso 1 1 calc R U . . .
C13 C 1.0957(16) 0.2051(19) 0.0582(14) 0.094(11) Uani 1 1 d . . . . .
H10 H 1.0995 0.1997 0.1081 0.113 Uiso 1 1 calc R U . . .
C14 C 1.1565(15) 0.1736(18) 0.0149(14) 0.086(10) Uani 1 1 d . . . . .
H11 H 1.1983 0.1433 0.0352 0.103 Uiso 1 1 calc R U . . .
C15 C 1.1541(12) 0.1874(12) -0.0576(12) 0.052(6) Uani 1 1 d . . . . .
H12 H 1.1956 0.1685 -0.0866 0.063 Uiso 1 1 calc R U . . .
C16 C 1.0908(11) 0.2289(12) -0.0867(11) 0.042(5) Uani 1 1 d . . . . .
H13 H 1.0899 0.2391 -0.1359 0.051 Uiso 1 1 calc R U . . .
C17 C 0.9818(10) 0.4022(10) -0.0924(8) 0.030(4) Uani 1 1 d . . . . .
C18 C 1.0604(11) 0.4238(11) -0.0713(9) 0.036(4) Uani 1 1 d . . . . .
H15 H 1.1003 0.3882 -0.0576 0.043 Uiso 1 1 calc R U . . .
C19 C 1.0803(12) 0.4964(12) -0.0703(9) 0.042(5) Uani 1 1 d . . . . .
H16 H 1.1340 0.5114 -0.0556 0.051 Uiso 1 1 calc R U . . .
C20 C 1.0208(13) 0.5496(10) -0.0911(10) 0.042(5) Uani 1 1 d . . . . .
H17 H 1.0338 0.6002 -0.0889 0.050 Uiso 1 1 calc R U . . .
C21 C 0.9436(11) 0.5267(11) -0.1148(10) 0.038(4) Uani 1 1 d . . . . .
H18 H 0.9045 0.5619 -0.1312 0.045 Uiso 1 1 calc R U . . .
C22 C 0.9231(10) 0.4546(10) -0.1147(9) 0.034(4) Uani 1 1 d . . . . .
H19 H 0.8694 0.4396 -0.1297 0.041 Uiso 1 1 calc R U . . .
C23 C 0.7025(10) 0.4901(10) -0.1898(9) 0.028(4) Uani 1 1 d . . . . .
C24 C 0.7268(10) 0.4243(11) -0.2199(8) 0.035(4) Uani 1 1 d . . . . .
H21 H 0.7115 0.3793 -0.1991 0.041 Uiso 1 1 calc R U . . .
C25 C 0.7281(11) 0.5554(10) -0.2197(10) 0.036(4) Uani 1 1 d . . . . .
H22 H 0.7150 0.6005 -0.1979 0.043 Uiso 1 1 calc R U . . .
C26 C 0.6487(11) 0.5805(12) -0.0726(9) 0.041(5) Uani 1 1 d . . . . .
C27 C 0.7222(13) 0.5982(14) -0.0413(13) 0.061(6) Uani 1 1 d . . . . .
H24 H 0.7681 0.5663 -0.0429 0.073 Uiso 1 1 calc R U . . .
C28 C 0.7270(14) 0.6639(14) -0.0075(16) 0.074(8) Uani 1 1 d . . . . .
H25 H 0.7769 0.6760 0.0171 0.089 Uiso 1 1 calc R U . . .
C29 C 0.6627(11) 0.7144(12) -0.0070(12) 0.048(5) Uani 1 1 d . . . . .
H26 H 0.6681 0.7605 0.0158 0.057 Uiso 1 1 calc R U . . .
C30 C 0.5926(12) 0.6935(11) -0.0407(11) 0.045(5) Uani 1 1 d . . . . .
H27 H 0.5472 0.7261 -0.0410 0.054 Uiso 1 1 calc R U . . .
C31 C 0.5835(11) 0.6276(12) -0.0748(10) 0.044(5) Uani 1 1 d . . . . .
H28 H 0.5335 0.6151 -0.0990 0.053 Uiso 1 1 calc R U . . .
C32 C 0.5357(10) 0.4760(11) -0.1445(9) 0.037(4) Uani 1 1 d . . . . .
C33 C 0.5087(11) 0.5064(12) -0.2056(9) 0.041(5) Uani 1 1 d . . . . .
H30 H 0.5442 0.5353 -0.2329 0.049 Uiso 1 1 calc R U . . .
C34 C 0.4260(13) 0.4942(15) -0.2285(11) 0.061(7) Uani 1 1 d . . . . .
H31 H 0.4058 0.5151 -0.2715 0.073 Uiso 1 1 calc R U . . .
C35 C 0.3767(13) 0.4538(13) -0.1900(12) 0.054(6) Uani 1 1 d . . . . .
H32 H 0.3215 0.4466 -0.2061 0.065 Uiso 1 1 calc R U . . .
C36 C 0.4026(13) 0.4226(14) -0.1289(15) 0.065(7) Uani 1 1 d . . . . .
H33 H 0.3670 0.3931 -0.1022 0.078 Uiso 1 1 calc R U . . .
C37 C 0.4828(12) 0.4350(13) -0.1064(11) 0.049(5) Uani 1 1 d . . . . .
H34 H 0.5019 0.4143 -0.0629 0.059 Uiso 1 1 calc R U . . .
C44 C 0.4996(12) 0.1294(10) -0.0874(9) 0.038(4) Uani 1 1 d . . . . .
C45 C 0.4886(16) 0.1071(14) -0.0171(13) 0.067(7) Uani 1 1 d . . . . .
H45 H 0.5315 0.1119 0.0177 0.081 Uiso 1 1 calc R U . . .
C46 C 0.4143(18) 0.0784(18) -0.0005(18) 0.099(12) Uani 1 1 d . . . . .
H46 H 0.4062 0.0641 0.0469 0.118 Uiso 1 1 calc R U . . .
C47 C 0.3526(17) 0.0696(15) -0.048(2) 0.090(11) Uani 1 1 d . . . . .
H47 H 0.3027 0.0479 -0.0338 0.107 Uiso 1 1 calc R U . . .
C48 C 0.3612(16) 0.0920(16) -0.1173(19) 0.087(10) Uani 1 1 d . . . . .
H48 H 0.3166 0.0875 -0.1505 0.105 Uiso 1 1 calc R U . . .
C49 C 0.4346(13) 0.1206(12) -0.1374(13) 0.055(6) Uani 1 1 d . . . . .
H49 H 0.4415 0.1346 -0.1852 0.066 Uiso 1 1 calc R U . . .
N1 N 0.7217(8) 0.3174(8) 0.0294(7) 0.029(3) Uani 1 1 d . . . . .
F1 F 0.3108(8) 0.1888(7) 0.7241(7) 0.063(4) Uani 1 1 d . . . . .
F2 F 0.2945(8) 0.2522(7) 0.8263(7) 0.063(3) Uani 1 1 d . . . . .
F3 F 0.1884(8) 0.3127(8) 0.7761(7) 0.070(4) Uani 1 1 d . . . . .
F4 F 1.1873(12) 0.1746(10) 0.2196(9) 0.105(6) Uani 1 1 d . . . . .
F5 F 1.2003(18) 0.2353(18) 0.3190(14) 0.189(13) Uani 1 1 d . . . . .
F6 F 1.1887(17) 0.2925(11) 0.2181(19) 0.207(17) Uani 1 1 d . . . . .
P1 P 0.9458(3) 0.3092(3) -0.0836(2) 0.0281(10) Uani 1 1 d . . . . .
P2 P 0.6414(3) 0.4884(3) -0.1108(2) 0.0304(10) Uani 1 1 d . . . . .
P3 P 0.5996(3) 0.1637(3) -0.1088(2) 0.0310(10) Uani 1 1 d . . . . .
P4 P 0.2500 0.2521(4) 0.7500 0.0405(17) Uani 1 2 d S T P . .
P5 P 1.2500 0.2341(6) 0.2500 0.094(4) Uani 1 2 d S T P . .
Au1 Au 0.83156(4) 0.30841(4) -0.02081(3) 0.0323(2) Uani 1 1 d . . . . .
Au2 Au 0.68249(4) 0.40273(4) -0.03373(3) 0.0343(2) Uani 1 1 d . . . . .
Au3 Au 0.65855(4) 0.24213(4) -0.03202(3) 0.0359(2) Uani 1 1 d . . . . .
C38 C 0.6671(19) 0.0886(18) -0.1184(17) 0.042(3) Uani 0.66(2) 1 d . U P A 1
C39 C 0.645(2) 0.0319(17) -0.1588(16) 0.042(3) Uani 0.66(2) 1 d . . P A 1
H39 H 0.5915 0.0310 -0.1809 0.050 Uiso 0.66(2) 1 calc R U P A 1
C40 C 0.6995(19) -0.0269(17) -0.1689(15) 0.042(3) Uani 0.66(2) 1 d . . P A 1
H40 H 0.6828 -0.0673 -0.1975 0.050 Uiso 0.66(2) 1 calc R U P A 1
C41 C 0.7729(19) -0.0260(18) -0.1391(16) 0.042(3) Uani 0.66(2) 1 d . . P A 1
H41 H 0.8094 -0.0651 -0.1484 0.050 Uiso 0.66(2) 1 calc R U P A 1
C42 C 0.7998(19) 0.0294(17) -0.0946(15) 0.042(3) Uani 0.66(2) 1 d . . P A 1
H42 H 0.8523 0.0284 -0.0714 0.050 Uiso 0.66(2) 1 calc R U P A 1
C43 C 0.7441(19) 0.0879(18) -0.0857(16) 0.042(3) Uani 0.66(2) 1 d . . P A 1
H43 H 0.7602 0.1279 -0.0564 0.050 Uiso 0.66(2) 1 calc R U P A 1
C138 C 0.651(2) 0.0711(19) -0.126(2) 0.042(3) Uani 0.34(2) 1 d G U P A 2
C139 C 0.6122(19) 0.017(2) -0.167(2) 0.042(3) Uani 0.34(2) 1 d G U P A 2
H139 H 0.5573 0.0236 -0.1841 0.050 Uiso 0.34(2) 1 calc R U P A 2
C140 C 0.654(2) -0.047(2) -0.1822(19) 0.042(3) Uani 0.34(2) 1 d G U P A 2
H140 H 0.6278 -0.0841 -0.2100 0.050 Uiso 0.34(2) 1 calc R U P A 2
C141 C 0.734(2) -0.0569(19) -0.157(2) 0.042(3) Uani 0.34(2) 1 d G U P A 2
H141 H 0.7630 -0.1006 -0.1675 0.050 Uiso 0.34(2) 1 calc R U P A 2
C142 C 0.7728(19) -0.003(2) -0.116(2) 0.042(3) Uani 0.34(2) 1 d G U P A 2
H142 H 0.8277 -0.0094 -0.0992 0.050 Uiso 0.34(2) 1 calc R U P A 2
C143 C 0.731(2) 0.061(2) -0.101(2) 0.042(3) Uani 0.34(2) 1 d G U P A 2
H143 H 0.7571 0.0983 -0.0734 0.050 Uiso 0.34(2) 1 calc R U P A 2
O1 O 0.5492(8) 0.0949(7) 0.1787(6) 0.043(3) Uani 1 1 d . U . . .
H1OQ H 0.5472 0.1382 0.1971 0.065 Uiso 1 1 d R U . . .
H1OW H 0.5943 0.0865 0.1561 0.065 Uiso 1 1 d R U . . .
O2 O 0.9835(8) 0.2969(8) 0.2078(6) 0.048(3) Uani 1 1 d . U . . .
H2OQ H 0.9525 0.2591 0.2153 0.072 Uiso 1 1 d R U . . .
H2OW H 1.0336 0.2901 0.2204 0.072 Uiso 1 1 d R U . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N1 C1 C3 108.1(14) . .
N1 C1 C4 110.9(16) . .
C3 C1 C4 112.4(17) . .
N1 C1 C2 107.6(14) . .
C3 C1 C2 108.4(18) . .
C4 C1 C2 109.4(18) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 C10 118.7(15) . .
C6 C5 P1 118.1(12) . 2_654
C10 C5 P1 123.2(14) . 2_654
C5 C6 C7 121.9(16) . .
C5 C6 H7 119.0 . .
C7 C6 H7 119.0 . .
C8 C7 C6 119.2(17) . .
C8 C7 H36 120.4 . .
C6 C7 H36 120.4 . .
C9 C8 C7 118.8(15) . .
C9 C8 P3 119.5(12) . .
C7 C8 P3 121.6(14) . .
C8 C9 C10 122.3(16) . .
C8 C9 H37 118.8 . .
C10 C9 H37 118.8 . .
C9 C10 C5 119.0(17) . .
C9 C10 H6 120.5 . .
C5 C10 H6 120.5 . .
C16 C11 C12 122(2) . .
C16 C11 P1 122.6(15) . .
C12 C11 P1 115.8(16) . .
C11 C12 C13 118(2) . .
C11 C12 H9 120.8 . .
C13 C12 H9 120.8 . .
C12 C13 C14 119(2) . .
C12 C13 H10 120.4 . .
C14 C13 H10 120.4 . .
C15 C14 C13 120(2) . .
C15 C14 H11 120.2 . .
C13 C14 H11 120.2 . .
C16 C15 C14 119(2) . .
C16 C15 H12 120.4 . .
C14 C15 H12 120.4 . .
C11 C16 C15 121.6(19) . .
C11 C16 H13 119.2 . .
C15 C16 H13 119.2 . .
C18 C17 C22 120.3(17) . .
C18 C17 P1 122.7(15) . .
C22 C17 P1 116.6(13) . .
C19 C18 C17 119.8(18) . .
C19 C18 H15 120.1 . .
C17 C18 H15 120.1 . .
C18 C19 C20 120.1(17) . .
C18 C19 H16 119.9 . .
C20 C19 H16 119.9 . .
C21 C20 C19 119.2(17) . .
C21 C20 H17 120.4 . .
C19 C20 H17 120.4 . .
C22 C21 C20 120.8(18) . .
C22 C21 H18 119.6 . .
C20 C21 H18 119.6 . .
C21 C22 C17 119.7(16) . .
C21 C22 H19 120.2 . .
C17 C22 H19 120.2 . .
C25 C23 C24 118.8(15) . .
C25 C23 P2 121.8(13) . .
C24 C23 P2 119.3(13) . .
C24 C24 C23 120.3(10) 2_654 .
C24 C24 H21 119.8 2_654 .
C23 C24 H21 119.8 . .
C25 C25 C23 120.7(10) 2_654 .
C25 C25 H22 119.6 2_654 .
C23 C25 H22 119.6 . .
C27 C26 C31 122(2) . .
C27 C26 P2 115.8(16) . .
C31 C26 P2 121.7(14) . .
C26 C27 C28 117(2) . .
C26 C27 H24 121.6 . .
C28 C27 H24 121.6 . .
C27 C28 C29 124(2) . .
C27 C28 H25 118.2 . .
C29 C28 H25 118.2 . .
C30 C29 C28 116(2) . .
C30 C29 H26 122.1 . .
C28 C29 H26 122.1 . .
C29 C30 C31 123.3(19) . .
C29 C30 H27 118.3 . .
C31 C30 H27 118.3 . .
C26 C31 C30 117.8(18) . .
C26 C31 H28 121.1 . .
C30 C31 H28 121.1 . .
C33 C32 C37 119.1(17) . .
C33 C32 P2 121.8(14) . .
C37 C32 P2 119.1(15) . .
C32 C33 C34 119(2) . .
C32 C33 H30 120.7 . .
C34 C33 H30 120.7 . .
C35 C34 C33 120(2) . .
C35 C34 H31 119.8 . .
C33 C34 H31 119.8 . .
C34 C35 C36 122(2) . .
C34 C35 H32 119.0 . .
C36 C35 H32 119.0 . .
C35 C36 C37 118(2) . .
C35 C36 H33 121.2 . .
C37 C36 H33 121.2 . .
C32 C37 C36 122(2) . .
C32 C37 H34 118.8 . .
C36 C37 H34 118.8 . .
C49 C44 C45 119(2) . .
C49 C44 P3 123.6(15) . .
C45 C44 P3 117.1(17) . .
C46 C45 C44 118(3) . .
C46 C45 H45 121.0 . .
C44 C45 H45 121.0 . .
C47 C46 C45 123(3) . .
C47 C46 H46 118.4 . .
C45 C46 H46 118.4 . .
C46 C47 C48 120(2) . .
C46 C47 H47 120.0 . .
C48 C47 H47 120.0 . .
C49 C48 C47 120(3) . .
C49 C48 H48 120.2 . .
C47 C48 H48 120.2 . .
C48 C49 C44 120(2) . .
C48 C49 H49 120.0 . .
C44 C49 H49 120.0 . .
C1 N1 Au2 125.4(12) . .
C1 N1 Au3 120.5(11) . .
Au2 N1 Au3 92.2(5) . .
C1 N1 Au1 121.6(10) . .
Au2 N1 Au1 92.9(5) . .
Au3 N1 Au1 96.4(6) . .
C17 P1 C11 107.6(9) . .
C17 P1 C5 106.8(8) . 2_654
C11 P1 C5 103.8(8) . 2_654
C17 P1 Au1 109.4(6) . .
C11 P1 Au1 115.1(6) . .
C5 P1 Au1 113.6(5) 2_654 .
C23 P2 C32 104.4(8) . .
C23 P2 C26 106.1(8) . .
C32 P2 C26 107.4(8) . .
C23 P2 Au2 112.9(6) . .
C32 P2 Au2 113.6(7) . .
C26 P2 Au2 111.9(6) . .
C38 P3 C44 108.8(12) . .
C38 P3 C8 106.1(12) . .
C44 P3 C8 106.1(8) . .
C44 P3 C138 97.6(15) . .
C8 P3 C138 104.2(15) . .
C38 P3 Au3 108.0(11) . .
C44 P3 Au3 116.7(6) . .
C8 P3 Au3 110.7(6) . .
C138 P3 Au3 119.9(12) . .
F3 P4 F3 91.2(12) 2_556 .
F3 P4 F2 90.5(7) 2_556 .
F3 P4 F2 89.5(7) . .
F3 P4 F2 89.5(7) 2_556 2_556
F3 P4 F2 90.5(7) . 2_556
F2 P4 F2 179.9(11) . 2_556
F3 P4 F1 178.4(8) 2_556 2_556
F3 P4 F1 90.4(7) . 2_556
F2 P4 F1 89.5(7) . 2_556
F2 P4 F1 90.6(7) 2_556 2_556
F3 P4 F1 90.4(7) 2_556 .
F3 P4 F1 178.4(8) . .
F2 P4 F1 90.6(7) . .
F2 P4 F1 89.5(7) 2_556 .
F1 P4 F1 88.0(10) 2_556 .
F5 P5 F5 178(3) . 2_755
F5 P5 F6 90.5(18) . 2_755
F5 P5 F6 88(2) 2_755 2_755
F5 P5 F6 88(2) . .
F5 P5 F6 90.5(18) 2_755 .
F6 P5 F6 94.3(16) 2_755 .
F5 P5 F4 92.9(15) . 2_755
F5 P5 F4 88.2(13) 2_755 2_755
F6 P5 F4 86.1(10) 2_755 2_755
F6 P5 F4 178.6(16) . 2_755
F5 P5 F4 88.2(13) . .
F5 P5 F4 92.9(15) 2_755 .
F6 P5 F4 178.6(16) 2_755 .
F6 P5 F4 86.1(10) . .
F4 P5 F4 93.5(15) 2_755 .
N1 Au1 P1 173.3(4) . .
N1 Au1 Au2 43.5(4) . .
P1 Au1 Au2 129.83(12) . .
N1 Au1 Au3 41.8(4) . .
P1 Au1 Au3 137.93(11) . .
Au2 Au1 Au3 58.60(2) . .
N1 Au2 P2 174.6(4) . .
N1 Au2 Au3 43.9(4) . .
P2 Au2 Au3 131.81(13) . .
N1 Au2 Au1 43.6(4) . .
P2 Au2 Au1 133.35(11) . .
Au3 Au2 Au1 62.16(3) . .
N1 Au3 P3 173.4(4) . .
N1 Au3 Au2 43.9(4) . .
P3 Au3 Au2 133.02(12) . .
N1 Au3 Au1 41.8(4) . .
P3 Au3 Au1 132.23(11) . .
Au2 Au3 Au1 59.23(2) . .
C39 C38 C43 119(3) . .
C39 C38 P3 120(2) . .
C43 C38 P3 121(2) . .
C38 C39 C40 120(3) . .
C38 C39 H39 119.8 . .
C40 C39 H39 119.8 . .
C41 C40 C39 120(3) . .
C41 C40 H40 119.9 . .
C39 C40 H40 119.9 . .
C40 C41 C42 123(3) . .
C40 C41 H41 118.6 . .
C42 C41 H41 118.6 . .
C41 C42 C43 116(3) . .
C41 C42 H42 122.1 . .
C43 C42 H42 122.1 . .
C38 C43 C42 122(3) . .
C38 C43 H43 119.0 . .
C42 C43 H43 119.0 . .
C139 C138 C143 120.0 . .
C139 C138 P3 122(2) . .
C143 C138 P3 118(2) . .
C138 C139 C140 120.0 . .
C138 C139 H139 120.0 . .
C140 C139 H139 120.0 . .
C141 C140 C139 120.0 . .
C141 C140 H140 120.0 . .
C139 C140 H140 120.0 . .
C142 C141 C140 120.0 . .
C142 C141 H141 120.0 . .
C140 C141 H141 120.0 . .
C143 C142 C141 120.0 . .
C143 C142 H142 120.0 . .
C141 C142 H142 120.0 . .
C142 C143 C138 120.0 . .
C142 C143 H143 120.0 . .
C138 C143 H143 120.0 . .
H1OQ O1 H1OW 113.6 . .
H2OQ O2 H2OW 113.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.485(19) .
C1 C3 1.52(3) .
C1 C4 1.52(3) .
C1 C2 1.54(3) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.36(3) .
C5 C10 1.39(2) .
C5 P1 1.822(16) 2_654
C6 C7 1.39(2) .
C6 H7 0.9500 .
C7 C8 1.38(2) .
C7 H36 0.9500 .
C8 C9 1.35(2) .
C8 P3 1.834(15) .
C9 C10 1.38(2) .
C9 H37 0.9500 .
C10 H6 0.9500 .
C11 C16 1.35(3) .
C11 C12 1.40(3) .
C11 P1 1.811(19) .
C12 C13 1.41(3) .
C12 H9 0.9500 .
C13 C14 1.43(4) .
C13 H10 0.9500 .
C14 C15 1.40(3) .
C14 H11 0.9500 .
C15 C16 1.38(3) .
C15 H12 0.9500 .
C16 H13 0.9500 .
C17 C18 1.39(2) .
C17 C22 1.41(3) .
C17 P1 1.808(19) .
C18 C19 1.37(3) .
C18 H15 0.9500 .
C19 C20 1.42(3) .
C19 H16 0.9500 .
C20 C21 1.39(3) .
C20 H17 0.9500 .
C21 C22 1.36(3) .
C21 H18 0.9500 .
C22 H19 0.9500 .
C23 C25 1.39(2) .
C23 C24 1.39(3) .
C23 P2 1.826(17) .
C24 C24 1.39(3) 2_654
C24 H21 0.9500 .
C25 C25 1.37(3) 2_654
C25 H22 0.9500 .
C26 C27 1.36(3) .
C26 C31 1.37(3) .
C26 P2 1.84(2) .
C27 C28 1.36(3) .
C27 H24 0.9500 .
C28 C29 1.40(3) .
C28 H25 0.9500 .
C29 C30 1.35(3) .
C29 H26 0.9500 .
C30 C31 1.37(3) .
C30 H27 0.9500 .
C31 H28 0.9500 .
C32 C33 1.35(3) .
C32 C37 1.37(3) .
C32 P2 1.832(17) .
C33 C34 1.42(3) .
C33 H30 0.9500 .
C34 C35 1.33(3) .
C34 H31 0.9500 .
C35 C36 1.35(3) .
C35 H32 0.9500 .
C36 C37 1.38(3) .
C36 H33 0.9500 .
C37 H34 0.9500 .
C44 C49 1.41(3) .
C44 C45 1.41(3) .
C44 P3 1.80(2) .
C45 C46 1.36(4) .
C45 H45 0.9500 .
C46 C47 1.33(4) .
C46 H46 0.9500 .
C47 C48 1.39(4) .
C47 H47 0.9500 .
C48 C49 1.37(3) .
C48 H48 0.9500 .
C49 H49 0.9500 .
N1 Au2 2.055(14) .
N1 Au3 2.057(13) .
N1 Au1 2.060(14) .
F1 P4 1.610(13) .
F2 P4 1.596(12) .
F3 P4 1.585(13) .
F4 P5 1.587(19) .
F5 P5 1.56(2) .
F6 P5 1.57(2) .
P1 C5 1.822(16) 2_654
P1 Au1 2.242(4) .
P2 Au2 2.229(5) .
P3 C38 1.77(3) .
P3 C138 1.92(3) .
P3 Au3 2.238(5) .
P4 F3 1.585(13) 2_556
P4 F2 1.596(12) 2_556
P4 F1 1.610(13) 2_556
P5 F5 1.56(2) 2_755
P5 F6 1.57(2) 2_755
P5 F4 1.587(19) 2_755
Au1 Au2 2.9830(10) .
Au1 Au3 3.0698(10) .
Au2 Au3 2.9631(12) .
C38 C39 1.33(4) .
C38 C43 1.38(4) .
C39 C40 1.42(4) .
C39 H39 0.9500 .
C40 C41 1.31(4) .
C40 H40 0.9500 .
C41 C42 1.38(4) .
C41 H41 0.9500 .
C42 C43 1.42(4) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C138 C139 1.3900 .
C138 C143 1.3900 .
C139 C140 1.3900 .
C139 H139 0.9500 .
C140 C141 1.3900 .
C140 H140 0.9500 .
C141 C142 1.3900 .
C141 H141 0.9500 .
C142 C143 1.3900 .
C142 H142 0.9500 .
C143 H143 0.9500 .
O1 H1OQ 0.8668 .
O1 H1OW 0.8765 .
O2 H2OQ 0.8700 .
O2 H2OW 0.8518 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.003 0.000 0.003 754 173 ' '
2 0.024 0.229 0.333 7 2 ' '
3 0.476 0.229 0.167 7 2 ' '
4 0.524 0.771 0.833 7 2 ' '
5 0.976 0.771 0.667 7 2 ' '
