#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:55:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179399 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/96/4329649.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_4329649
loop_
_publ_author_name
'Igor O. Koshevoy'
'Yuh-Chia Chang'
'Antti J. Karttunen'
'Stanislav I. Selivanov'
'Janne Jänis'
'Matti Haukka'
'Tapani Pakkanen'
'Sergey P. Tunik'
'Pi-Tai Chou'
_publ_section_title
;
 Intensely Luminescent Homoleptic Alkynyl Decanuclear Gold(I) Clusters and
 Their Cationic Octanuclear Phosphine Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7392
_journal_page_last               7403
_journal_paper_doi               10.1021/ic300856h
_journal_volume                  51
_journal_year                    2012
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C108 H114 Au8 O6 P4, C3 H6 O, 3(F6 P)'
_chemical_formula_sum            'C111 H120 Au8 F18 O7 P7'
_chemical_formula_weight         3700.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           17
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c 2'
_symmetry_space_group_name_H-M   'P 2 2 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8514(5)
_cell_length_b                   16.7051(6)
_cell_length_c                   29.3170(11)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.99
_cell_measurement_theta_min      2.36
_cell_volume                     6783.6(4)
_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-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            36380
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    8.767
_exptl_absorpt_correction_T_max  0.3862
_exptl_absorpt_correction_T_min  0.1758
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_description       block
_exptl_crystal_F_000             3482
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
The contribution of the disordered solvent to the calculated structure factors
was taken into account with the BYPASS algorithm (van der Sluis & Spek, 1990),
implemented as the SQUEEZE option in PLATON (Spek, 2003).
;
_refine_diff_density_max         3.405
_refine_diff_density_min         -6.338
_refine_diff_density_rms         0.333
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.056(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         13217
_refine_ls_number_restraints     477
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+363.8672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                12154
_reflns_number_total             13217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300856h_si_002_2.cif
_cod_data_source_block           13
_cod_database_code               4329649
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Au1 Au 0.09967(6) 0.31800(4) 0.39550(2) 0.01809(15) Uani 1 1 d .
Au2 Au 0.09707(5) 0.11702(4) 0.39670(2) 0.01422(14) Uani 1 1 d .
Au3 Au 0.03296(4) 0.21804(4) 0.321306(18) 0.01376(12) Uani 1 1 d .
Au4 Au -0.16476(4) 0.21811(5) 0.271780(19) 0.01757(13) Uani 1 1 d .
P1 P 0.0609(4) 0.4300(3) 0.35587(15) 0.0203(11) Uani 1 1 d .
P2 P 0.0694(3) 0.0040(3) 0.35451(14) 0.0133(9) Uani 1 1 d .
P3 P 0.0000 0.7190(5) 0.2500 0.0280(14) Uani 1 2 d S
P4 P 0.5720(7) 0.7196(9) 0.4076(6) 0.32(2) Uani 1 1 d D
F1 F 0.0000 0.6229(11) 0.2500 0.062(7) Uani 1 2 d S
F2 F 0.0000 0.8140(9) 0.2500 0.040(5) Uani 1 2 d S
F3 F 0.0248(10) 0.7190(8) 0.3030(3) 0.043(3) Uani 1 1 d .
F4 F 0.1132(11) 0.7198(13) 0.2387(5) 0.073(4) Uani 1 1 d .
F7 F 0.5703(18) 0.6200(13) 0.4095(9) 0.164(4) Uani 1 1 d DU
F8 F 0.5738(18) 0.8195(13) 0.4056(9) 0.164(4) Uani 1 1 d DU
F9 F 0.632(2) 0.7218(16) 0.4566(8) 0.164(4) Uani 1 1 d DU
F10 F 0.6842(14) 0.7170(16) 0.3871(10) 0.164(4) Uani 1 1 d DU
F11 F 0.523(2) 0.7169(16) 0.3546(7) 0.164(4) Uani 1 1 d DU
F12 F 0.4629(15) 0.7214(17) 0.4307(9) 0.164(4) Uani 1 1 d DU
O1 O 0.2905(11) 0.3541(10) 0.4766(5) 0.042(4) Uani 1 1 d U
H1O H 0.3045 0.3964 0.4906 0.063 Uiso 1 1 calc R
O2 O -0.3554(10) 0.2760(11) 0.3364(5) 0.044(4) Uani 1 1 d U
H2O H -0.3580 0.2547 0.3105 0.067 Uiso 1 1 calc R
O3 O -0.4020(10) 0.1881(8) 0.2519(4) 0.028(3) Uani 1 1 d U
H3O H -0.4000 0.1378 0.2525 0.042 Uiso 1 1 calc R
C1 C 0.1563(15) 0.4999(11) 0.3550(6) 0.024(4) Uani 1 1 d U
C2 C 0.2307(14) 0.4931(11) 0.3873(6) 0.025(4) Uani 1 1 d U
H2 H 0.2282 0.4518 0.4095 0.030 Uiso 1 1 calc R
C3 C 0.3090(16) 0.5467(12) 0.3871(7) 0.034(5) Uani 1 1 d U
H3 H 0.3591 0.5420 0.4091 0.041 Uiso 1 1 calc R
C4 C 0.3119(16) 0.6068(13) 0.3543(7) 0.033(5) Uani 1 1 d U
H4 H 0.3653 0.6425 0.3532 0.039 Uiso 1 1 calc R
C5 C 0.2366(15) 0.6150(11) 0.3230(7) 0.027(4) Uani 1 1 d U
H5 H 0.2384 0.6579 0.3017 0.032 Uiso 1 1 calc R
C6 C 0.1605(17) 0.5631(11) 0.3221(8) 0.032(5) Uani 1 1 d U
H6 H 0.1109 0.5689 0.2999 0.039 Uiso 1 1 calc R
C7 C -0.0481(15) 0.4785(11) 0.3819(6) 0.024(4) Uani 1 1 d U
C8 C -0.0698(19) 0.5529(14) 0.3649(8) 0.041(6) Uani 1 1 d U
H8 H -0.0317 0.5783 0.3422 0.049 Uiso 1 1 calc R
C9 C -0.154(2) 0.5893(16) 0.3839(9) 0.055(7) Uani 1 1 d U
H9 H -0.1776 0.6376 0.3712 0.066 Uiso 1 1 calc R
C10 C -0.2018(18) 0.5540(14) 0.4218(8) 0.041(5) Uani 1 1 d U
H10 H -0.2545 0.5799 0.4363 0.049 Uiso 1 1 calc R
C11 C -0.1679(16) 0.4792(13) 0.4366(7) 0.035(5) Uani 1 1 d U
H11 H -0.2005 0.4521 0.4606 0.042 Uiso 1 1 calc R
C12 C -0.0894(17) 0.4454(11) 0.4171(6) 0.030(4) Uani 1 1 d U
H12 H -0.0641 0.3970 0.4292 0.036 Uiso 1 1 calc R
C13 C 0.0230(14) 0.4216(10) 0.2947(6) 0.0178(12) Uani 1 1 d U
C14 C -0.0769(13) 0.4160(10) 0.2836(6) 0.0178(12) Uani 1 1 d U
H14 H -0.1255 0.4137 0.3064 0.021 Uiso 1 1 calc R
C15 C -0.0650(13) 0.0174(10) 0.2849(6) 0.0178(12) Uani 1 1 d U
H15 H -0.1119 0.0187 0.3085 0.021 Uiso 1 1 calc R
C16 C 0.0271(14) 0.0152(10) 0.2949(6) 0.0178(12) Uani 1 1 d U
C17 C 0.0938(15) 0.0179(10) 0.2610(6) 0.0178(12) Uani 1 1 d U
H17 H 0.1605 0.0200 0.2685 0.021 Uiso 1 1 calc R
C18 C 0.0983(15) 0.4141(10) 0.2614(6) 0.0178(12) Uani 1 1 d U
H18 H 0.1634 0.4078 0.2709 0.021 Uiso 1 1 calc R
C19 C 0.1310(10) 0.2102(11) 0.4368(5) 0.016(3) Uani 1 1 d U
C20 C 0.1604(15) 0.2658(11) 0.4606(6) 0.027(4) Uani 1 1 d U
C21 C 0.2022(13) 0.3190(11) 0.4965(6) 0.019(4) Uani 1 1 d U
C22 C 0.1314(13) 0.3827(11) 0.5089(6) 0.023(4) Uani 1 1 d U
H22A H 0.1114 0.4110 0.4808 0.027 Uiso 1 1 calc R
H22B H 0.1638 0.4221 0.5290 0.027 Uiso 1 1 calc R
C23 C 0.0425(18) 0.3518(14) 0.5328(8) 0.043(5) Uani 1 1 d U
H23A H 0.0044 0.3177 0.5119 0.052 Uiso 1 1 calc R
H23B H 0.0015 0.3971 0.5428 0.052 Uiso 1 1 calc R
C24 C 0.076(2) 0.3015(14) 0.5754(8) 0.052(6) Uani 1 1 d U
H24A H 0.1117 0.3367 0.5967 0.062 Uiso 1 1 calc R
H24B H 0.0188 0.2803 0.5915 0.062 Uiso 1 1 calc R
C25 C 0.142(2) 0.2314(16) 0.5607(8) 0.055(7) Uani 1 1 d U
H25A H 0.1072 0.1955 0.5394 0.066 Uiso 1 1 calc R
H25B H 0.1620 0.1998 0.5877 0.066 Uiso 1 1 calc R
C26 C 0.2307(15) 0.2693(12) 0.5372(6) 0.032(5) Uani 1 1 d U
H26A H 0.2655 0.3034 0.5593 0.039 Uiso 1 1 calc R
H26B H 0.2752 0.2263 0.5272 0.039 Uiso 1 1 calc R
C27 C 0.1830(13) -0.0538(10) 0.3498(6) 0.018(4) Uani 1 1 d U
C28 C 0.1847(16) -0.1214(11) 0.3221(7) 0.028(4) Uani 1 1 d U
H28 H 0.1299 -0.1369 0.3047 0.034 Uiso 1 1 calc R
C29 C 0.2732(14) -0.1672(11) 0.3210(7) 0.028(4) Uani 1 1 d U
H29 H 0.2748 -0.2166 0.3050 0.034 Uiso 1 1 calc R
C30 C 0.3546(18) -0.1405(14) 0.3424(8) 0.045(6) Uani 1 1 d U
H30 H 0.4147 -0.1665 0.3373 0.054 Uiso 1 1 calc R
C31 C 0.349(2) -0.0724(17) 0.3730(10) 0.060(7) Uani 1 1 d U
H31 H 0.4017 -0.0576 0.3919 0.072 Uiso 1 1 calc R
C32 C 0.2643(17) -0.0306(15) 0.3734(8) 0.040(5) Uani 1 1 d U
H32 H 0.2613 0.0171 0.3910 0.048 Uiso 1 1 calc R
C33 C -0.0189(13) -0.0605(10) 0.3811(6) 0.017(4) Uani 1 1 d U
C34 C -0.0679(14) -0.1222(11) 0.3588(7) 0.024(4) Uani 1 1 d U
H34 H -0.0548 -0.1312 0.3274 0.029 Uiso 1 1 calc R
C35 C -0.1337(18) -0.1703(13) 0.3802(8) 0.041(6) Uani 1 1 d U
H35 H -0.1690 -0.2092 0.3634 0.049 Uiso 1 1 calc R
C36 C -0.148(2) -0.1618(18) 0.4252(10) 0.061(3) Uani 1 1 d U
H36 H -0.1840 -0.2000 0.4421 0.073 Uiso 1 1 calc R
C37 C -0.109(2) -0.0971(19) 0.4458(10) 0.069(8) Uani 1 1 d U
H37 H -0.1345 -0.0822 0.4747 0.083 Uiso 1 1 calc R
C38 C -0.0348(19) -0.0503(15) 0.4278(8) 0.047(6) Uani 1 1 d U
H38 H 0.0021 -0.0144 0.4459 0.056 Uiso 1 1 calc R
C39 C -0.1073(11) 0.2279(9) 0.3394(5) 0.014(3) Uani 1 1 d U
C40 C -0.1890(11) 0.2305(10) 0.3470(5) 0.018(3) Uani 1 1 d U
C41 C -0.294(2) 0.2279(13) 0.3662(8) 0.061(3) Uani 1 1 d DU
C42 C -0.2957(19) 0.2743(18) 0.4109(7) 0.061(3) Uani 1 1 d DU
H42A H -0.2649 0.3272 0.4063 0.073 Uiso 1 1 calc R
H42B H -0.3634 0.2834 0.4204 0.073 Uiso 1 1 calc R
C43 C -0.2433(19) 0.2295(14) 0.4477(8) 0.061(3) Uani 1 1 d DU
H43A H -0.2557 0.2549 0.4777 0.073 Uiso 1 1 calc R
H43B H -0.1729 0.2309 0.4419 0.073 Uiso 1 1 calc R
C44 C -0.279(2) 0.1433(14) 0.4483(9) 0.061(3) Uani 1 1 d DU
H44A H -0.3480 0.1438 0.4564 0.073 Uiso 1 1 calc R
H44B H -0.2441 0.1147 0.4729 0.073 Uiso 1 1 calc R
C45 C -0.267(2) 0.0949(16) 0.4046(7) 0.061(3) Uani 1 1 d DU
H45A H -0.2908 0.0393 0.4083 0.073 Uiso 1 1 calc R
H45B H -0.1997 0.0943 0.3937 0.073 Uiso 1 1 calc R
C46 C -0.3329(16) 0.1438(11) 0.3729(7) 0.038(5) Uani 1 1 d DU
H46A H -0.3375 0.1167 0.3430 0.045 Uiso 1 1 calc R
H46B H -0.3986 0.1466 0.3861 0.045 Uiso 1 1 calc R
C47 C -0.2556(12) 0.2099(12) 0.2103(5) 0.022(4) Uani 1 1 d U
C48 C -0.3644(17) 0.2163(14) 0.2086(8) 0.057(3) Uani 1 1 d DU
C49 C -0.399(2) 0.2967(14) 0.1936(7) 0.057(3) Uani 1 1 d DU
H49A H -0.3684 0.3382 0.2128 0.069 Uiso 1 1 calc R
H49B H -0.4696 0.2999 0.1983 0.069 Uiso 1 1 calc R
C50 C -0.377(2) 0.3141(15) 0.1443(7) 0.057(3) Uani 1 1 d DU
H50A H -0.4119 0.3632 0.1352 0.069 Uiso 1 1 calc R
H50B H -0.3068 0.3253 0.1414 0.069 Uiso 1 1 calc R
C51 C -0.403(2) 0.2489(11) 0.1125(9) 0.057(3) Uani 1 1 d DU
H51A H -0.4736 0.2495 0.1087 0.069 Uiso 1 1 calc R
H51B H -0.3740 0.2618 0.0825 0.069 Uiso 1 1 calc R
C52 C -0.374(2) 0.1670(14) 0.1245(8) 0.057(3) Uani 1 1 d DU
H52A H -0.3033 0.1593 0.1213 0.069 Uiso 1 1 calc R
H52B H -0.4080 0.1270 0.1055 0.069 Uiso 1 1 calc R
C53 C -0.404(2) 0.1621(16) 0.1729(7) 0.057(3) Uani 1 1 d DU
H53A H -0.3914 0.1066 0.1831 0.069 Uiso 1 1 calc R
H53B H -0.4754 0.1690 0.1733 0.069 Uiso 1 1 calc R
C54 C 0.1679(12) 0.2122(12) 0.3013(5) 0.021(3) Uani 1 1 d U
O1S O 0.3829(19) 0.5000 0.5000 0.051(6) Uani 1 2 d SU
C1S C 0.531(3) 0.442(2) 0.4748(12) 0.080(9) Uani 1 1 d U
H1S1 H 0.5024 0.4375 0.4443 0.120 Uiso 1 1 calc R
H1S2 H 0.5266 0.3903 0.4904 0.120 Uiso 1 1 calc R
H1S3 H 0.5986 0.4580 0.4722 0.120 Uiso 1 1 calc R
C2S C 0.480(3) 0.5000 0.5000 0.043(8) Uani 1 2 d SU
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'
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
C19 Au1 C20 31.9(6) . .
C19 Au1 P1 176.9(4) . .
C20 Au1 P1 147.0(5) . .
C19 Au1 Au3 90.3(4) . .
C20 Au1 Au3 122.1(5) . .
P1 Au1 Au3 90.89(12) . .
C19 Au1 Au2 35.2(4) . .
C20 Au1 Au2 67.0(5) . .
P1 Au1 Au2 145.91(12) . .
Au3 Au1 Au2 55.07(2) . .
C19 Au2 P2 174.6(5) . .
C19 Au2 Au3 93.8(5) . .
P2 Au2 Au3 90.96(11) . .
C19 Au2 Au1 39.5(5) . .
P2 Au2 Au1 145.16(11) . .
Au3 Au2 Au1 54.36(2) . .
C54 Au3 C39 177.2(7) . .
C54 Au3 Au1 87.1(5) . .
C39 Au3 Au1 93.6(4) . .
C54 Au3 Au2 84.7(5) . .
C39 Au3 Au2 98.1(4) . .
Au1 Au3 Au2 70.567(19) . .
C54 Au3 Au4 134.6(5) . .
C39 Au3 Au4 43.4(4) . .
Au1 Au3 Au4 129.35(3) . .
Au2 Au3 Au4 128.58(3) . .
C54 Au3 Au4 38.9(5) . 4
C39 Au3 Au4 138.8(4) . 4
Au1 Au3 Au4 116.55(3) . 4
Au2 Au3 Au4 117.41(3) . 4
Au4 Au3 Au4 95.85(2) . 4
C39 Au4 C54 159.3(6) . 4
C39 Au4 C47 167.0(6) . .
C54 Au4 C47 33.7(6) 4 .
C39 Au4 C40 30.5(6) . .
C54 Au4 C40 169.8(6) 4 .
C47 Au4 C40 136.5(6) . .
C39 Au4 Au3 40.4(4) . .
C54 Au4 Au3 119.1(4) 4 .
C47 Au4 Au3 152.6(5) . .
C40 Au4 Au3 70.8(4) . .
C39 Au4 Au3 124.2(4) . 4
C54 Au4 Au3 35.0(4) 4 4
C47 Au4 Au3 68.7(5) . 4
C40 Au4 Au3 154.4(4) . 4
Au3 Au4 Au3 84.15(2) . 4
C1 P1 C13 104.3(9) . .
C1 P1 C7 108.9(9) . .
C13 P1 C7 101.3(8) . .
C1 P1 Au1 112.1(7) . .
C13 P1 Au1 119.7(6) . .
C7 P1 Au1 109.8(6) . .
C33 P2 C16 104.7(8) . .
C33 P2 C27 107.3(8) . .
C16 P2 C27 104.5(8) . .
C33 P2 Au2 111.8(6) . .
C16 P2 Au2 118.6(6) . .
C27 P2 Au2 109.2(6) . .
F2 P3 F3 90.0(6) . .
F2 P3 F3 90.0(6) . 4
F3 P3 F3 179.9(11) . 4
F2 P3 F4 89.5(8) . 4
F3 P3 F4 90.5(7) . 4
F3 P3 F4 89.5(7) 4 4
F2 P3 F4 89.5(9) . .
F3 P3 F4 89.5(7) . .
F3 P3 F4 90.5(7) 4 .
F4 P3 F4 179.0(17) 4 .
F2 P3 F1 180.000(5) . .
F3 P3 F1 90.0(6) . .
F3 P3 F1 90.0(6) 4 .
F4 P3 F1 90.5(8) 4 .
F4 P3 F1 90.5(8) . .
F12 P4 F9 96.1(18) . .
F12 P4 F7 89.5(10) . .
F9 P4 F7 90.0(10) . .
F12 P4 F10 177.0(19) . .
F9 P4 F10 81.0(15) . .
F7 P4 F10 89.9(10) . .
F12 P4 F8 90.6(10) . .
F9 P4 F8 90.1(11) . .
F7 P4 F8 179.8(10) . .
F10 P4 F8 90.0(10) . .
F12 P4 F11 90.6(16) . .
F9 P4 F11 173.3(18) . .
F7 P4 F11 89.8(11) . .
F10 P4 F11 92.3(18) . .
F8 P4 F11 90.0(10) . .
C21 O1 H1O 109.5 . .
C41 O2 H2O 109.5 . .
C48 O3 H3O 109.5 . .
C2 C1 C6 118.9(18) . .
C2 C1 P1 119.2(14) . .
C6 C1 P1 121.9(16) . .
C1 C2 C3 120.9(18) . .
C1 C2 H2 119.5 . .
C3 C2 H2 119.5 . .
C4 C3 C2 119(2) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
C3 C4 C5 120.3(19) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C6 C5 C4 121.8(19) . .
C6 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
C5 C6 C1 119(2) . .
C5 C6 H6 120.4 . .
C1 C6 H6 120.4 . .
C12 C7 C8 125(2) . .
C12 C7 P1 119.5(14) . .
C8 C7 P1 114.8(16) . .
C7 C8 C9 115(2) . .
C7 C8 H8 122.5 . .
C9 C8 H8 122.5 . .
C10 C9 C8 121(2) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C11 C10 C9 117(2) . .
C11 C10 H10 121.5 . .
C9 C10 H10 121.5 . .
C12 C11 C10 121(2) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C7 C12 C11 120.8(19) . .
C7 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C14 C13 C18 122.9(16) . .
C14 C13 P1 119.8(13) . .
C18 C13 P1 117.1(14) . .
C18 C14 C13 116.0(17) 4 .
C18 C14 H14 122.0 4 .
C13 C14 H14 122.0 . .
C16 C15 C17 119.5(18) . 4
C16 C15 H15 120.2 . .
C17 C15 H15 120.2 4 .
C15 C16 C17 119.8(18) . .
C15 C16 P2 121.5(14) . .
C17 C16 P2 118.6(14) . .
C16 C17 C15 120.5(18) . 4
C16 C17 H17 119.7 . .
C15 C17 H17 119.7 4 .
C14 C18 C13 120.2(18) 4 .
C14 C18 H18 119.9 4 .
C13 C18 H18 119.9 . .
C20 C19 Au2 174.2(14) . .
C20 C19 Au1 76.2(12) . .
Au2 C19 Au1 105.3(6) . .
C19 C20 C21 167.4(19) . .
C19 C20 Au1 71.9(12) . .
C21 C20 Au1 120.6(12) . .
O1 C21 C22 110.9(15) . .
O1 C21 C20 106.3(14) . .
C22 C21 C20 109.9(15) . .
O1 C21 C26 108.4(15) . .
C22 C21 C26 111.9(15) . .
C20 C21 C26 109.4(15) . .
C21 C22 C23 114.0(16) . .
C21 C22 H22A 108.8 . .
C23 C22 H22A 108.8 . .
C21 C22 H22B 108.8 . .
C23 C22 H22B 108.8 . .
H22A C22 H22B 107.7 . .
C22 C23 C24 108.0(19) . .
C22 C23 H23A 110.1 . .
C24 C23 H23A 110.1 . .
C22 C23 H23B 110.1 . .
C24 C23 H23B 110.1 . .
H23A C23 H23B 108.4 . .
C25 C24 C23 111.0(19) . .
C25 C24 H24A 109.4 . .
C23 C24 H24A 109.4 . .
C25 C24 H24B 109.4 . .
C23 C24 H24B 109.4 . .
H24A C24 H24B 108.0 . .
C24 C25 C26 106(2) . .
C24 C25 H25A 110.5 . .
C26 C25 H25A 110.5 . .
C24 C25 H25B 110.5 . .
C26 C25 H25B 110.5 . .
H25A C25 H25B 108.6 . .
C21 C26 C25 111.8(17) . .
C21 C26 H26A 109.3 . .
C25 C26 H26A 109.3 . .
C21 C26 H26B 109.3 . .
C25 C26 H26B 109.3 . .
H26A C26 H26B 107.9 . .
C32 C27 C28 120.5(18) . .
C32 C27 P2 120.6(15) . .
C28 C27 P2 118.8(15) . .
C27 C28 C29 117.2(18) . .
C27 C28 H28 121.4 . .
C29 C28 H28 121.4 . .
C30 C29 C28 121.2(18) . .
C30 C29 H29 119.4 . .
C28 C29 H29 119.4 . .
C29 C30 C31 120(2) . .
C29 C30 H30 120.1 . .
C31 C30 H30 120.1 . .
C32 C31 C30 117(3) . .
C32 C31 H31 121.5 . .
C30 C31 H31 121.5 . .
C31 C32 C27 124(2) . .
C31 C32 H32 118.2 . .
C27 C32 H32 118.2 . .
C38 C33 C34 118.2(18) . .
C38 C33 P2 117.2(15) . .
C34 C33 P2 124.5(14) . .
C35 C34 C33 122.8(19) . .
C35 C34 H34 118.6 . .
C33 C34 H34 118.6 . .
C36 C35 C34 119(2) . .
C36 C35 H35 120.4 . .
C34 C35 H35 120.4 . .
C35 C36 C37 118(3) . .
C35 C36 H36 121.1 . .
C37 C36 H36 121.1 . .
C36 C37 C38 125(3) . .
C36 C37 H37 117.5 . .
C38 C37 H37 117.5 . .
C33 C38 C37 115(2) . .
C33 C38 H38 122.6 . .
C37 C38 H38 122.6 . .
C40 C39 Au3 175.3(14) . .
C40 C39 Au4 79.5(11) . .
Au3 C39 Au4 96.3(6) . .
C39 C40 C41 169.4(18) . .
C39 C40 Au4 70.0(10) . .
C41 C40 Au4 119.5(12) . .
O2 C41 C46 112.6(19) . .
O2 C41 C42 103.1(18) . .
C46 C41 C42 111(2) . .
O2 C41 C40 108.1(17) . .
C46 C41 C40 113.7(19) . .
C42 C41 C40 107.9(18) . .
C43 C42 C41 111(2) . .
C43 C42 H42A 109.4 . .
C41 C42 H42A 109.4 . .
C43 C42 H42B 109.4 . .
C41 C42 H42B 109.4 . .
H42A C42 H42B 108.0 . .
C42 C43 C44 109(2) . .
C42 C43 H43A 109.9 . .
C44 C43 H43A 109.9 . .
C42 C43 H43B 109.9 . .
C44 C43 H43B 109.9 . .
H43A C43 H43B 108.3 . .
C43 C44 C45 117(2) . .
C43 C44 H44A 107.9 . .
C45 C44 H44A 107.9 . .
C43 C44 H44B 107.9 . .
C45 C44 H44B 107.9 . .
H44A C44 H44B 107.2 . .
C44 C45 C46 100(2) . .
C44 C45 H45A 111.9 . .
C46 C45 H45A 111.9 . .
C44 C45 H45B 111.9 . .
C46 C45 H45B 111.9 . .
H45A C45 H45B 109.6 . .
C41 C46 C45 111(2) . .
C41 C46 H46A 109.4 . .
C45 C46 H46A 109.4 . .
C41 C46 H46B 109.4 . .
C45 C46 H46B 109.4 . .
H46A C46 H46B 108.0 . .
C54 C47 C48 161.5(18) 4 .
C54 C47 Au4 70.7(10) 4 .
C48 C47 Au4 126.3(13) . .
O3 C48 C49 115.9(18) . .
O3 C48 C53 106.5(18) . .
C49 C48 C53 103(2) . .
O3 C48 C47 107.8(17) . .
C49 C48 C47 113(2) . .
C53 C48 C47 110(2) . .
C48 C49 C50 113(2) . .
C48 C49 H49A 108.9 . .
C50 C49 H49A 108.9 . .
C48 C49 H49B 108.9 . .
C50 C49 H49B 108.9 . .
H49A C49 H49B 107.8 . .
C51 C50 C49 114(2) . .
C51 C50 H50A 108.7 . .
C49 C50 H50A 108.7 . .
C51 C50 H50B 108.7 . .
C49 C50 H50B 108.7 . .
H50A C50 H50B 107.6 . .
C52 C51 C50 118(2) . .
C52 C51 H51A 107.8 . .
C50 C51 H51A 107.8 . .
C52 C51 H51B 107.8 . .
C50 C51 H51B 107.8 . .
H51A C51 H51B 107.1 . .
C51 C52 C53 102(2) . .
C51 C52 H52A 111.4 . .
C53 C52 H52A 111.4 . .
C51 C52 H52B 111.4 . .
C53 C52 H52B 111.4 . .
H52A C52 H52B 109.3 . .
C52 C53 C48 122(2) . .
C52 C53 H53A 106.8 . .
C48 C53 H53A 106.8 . .
C52 C53 H53B 106.8 . .
C48 C53 H53B 106.8 . .
H53A C53 H53B 106.6 . .
C47 C54 Au3 178.0(16) 4 .
C47 C54 Au4 75.6(10) 4 4
Au3 C54 Au4 106.0(7) . 4
C2S C1S H1S1 109.5 . .
C2S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
C2S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
O1S C2S C1S 120(2) . 3_566
O1S C2S C1S 120(2) . .
C1S C2S C1S 120(4) 3_566 .
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 C19 2.213(18) . ?
Au1 C20 2.260(19) . ?
Au1 P1 2.267(5) . yes
Au1 Au3 2.8937(9) . yes
Au1 Au2 3.3577(7) . yes
Au2 C19 2.007(17) . ?
Au2 P2 2.289(4) . yes
Au2 Au3 2.9192(9) . yes
Au3 C54 1.962(17) . ?
Au3 C39 2.020(15) . ?
Au3 Au4 3.0998(8) . yes
Au3 Au4 3.2834(8) 4 yes
Au4 C39 2.141(14) . ?
Au4 C54 2.146(15) 4 ?
Au4 C47 2.203(15) . ?
Au4 C40 2.240(15) . ?
Au4 Au3 3.2833(8) 4 yes
P1 C1 1.763(19) . ?
P1 C13 1.874(18) . ?
P1 C7 1.88(2) . ?
P2 C33 1.806(18) . ?
P2 C16 1.851(18) . ?
P2 C27 1.851(18) . ?
P3 F2 1.586(19) . ?
P3 F3 1.591(9) . ?
P3 F3 1.591(9) 4 ?
P3 F4 1.602(16) 4 ?
P3 F4 1.602(16) . ?
P3 F1 1.61(2) . ?
P4 F12 1.657(16) . ?
P4 F9 1.660(16) . ?
P4 F7 1.665(17) . ?
P4 F10 1.667(16) . ?
P4 F8 1.670(17) . ?
P4 F11 1.695(16) . ?
O1 C21 1.48(2) . ?
O1 H1O 0.8400 . ?
O2 C41 1.46(3) . ?
O2 H2O 0.8400 . ?
O3 C48 1.45(3) . ?
O3 H3O 0.8400 . ?
C1 C2 1.40(3) . ?
C1 C6 1.43(3) . ?
C2 C3 1.41(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.39(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.40(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.37(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.30(3) . ?
C7 C8 1.37(3) . ?
C8 C9 1.42(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.42(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.40(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.35(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.42(3) . ?
C13 C18 1.44(3) . ?
C14 C18 1.35(2) 4 ?
C14 H14 0.9500 . ?
C15 C16 1.31(3) . ?
C15 C17 1.41(2) 4 ?
C15 H15 0.9500 . ?
C16 C17 1.36(3) . ?
C17 C15 1.41(2) 4 ?
C17 H17 0.9500 . ?
C18 C14 1.35(2) 4 ?
C18 H18 0.9500 . ?
C19 C20 1.23(2) . ?
C20 C21 1.49(2) . ?
C21 C22 1.49(2) . ?
C21 C26 1.51(2) . ?
C22 C23 1.51(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.57(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.54(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.55(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.38(3) . ?
C27 C28 1.39(3) . ?
C28 C29 1.44(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.37(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.45(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.36(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.40(3) . ?
C33 C34 1.40(2) . ?
C34 C35 1.37(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.34(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.35(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.40(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.15(2) . ?
C40 C41 1.56(3) . ?
C41 C46 1.516(17) . ?
C41 C42 1.522(18) . ?
C42 C43 1.502(18) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.521(18) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.523(18) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.533(18) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C54 1.26(2) 4 ?
C47 C48 1.51(3) . ?
C48 C49 1.491(17) . ?
C48 C53 1.492(17) . ?
C49 C50 1.504(17) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.478(17) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.469(17) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.483(17) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C47 1.26(2) 4 ?
C54 Au4 2.146(15) 4 ?
O1S C2S 1.35(4) . ?
C1S C2S 1.41(4) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C1S 1.41(4) 3_566 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1O O1S 0.84 2.06 2.837(19) 153.3
O2 H2O O3 0.84 2.14 2.95(2) 164.0
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 0.416 0.000 0.500 232 126 ' '
2 0.500 0.709 0.250 523 296 ' '
3 0.500 0.291 0.750 524 296 ' '
4 0.586 1.000 0.000 229 127 ' '
