#------------------------------------------------------------------------------
#$Date: 2019-11-25 16:24:03 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241308 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/09/4130988.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_4130988
loop_
_publ_author_name
'Altmann, Philipp J.'
'Pöthig, Alexander'
_publ_section_title
;
 Pillarplexes: A Metal-Organic Class of Supramolecular Hosts.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13171
_journal_page_last               13174
_journal_paper_doi               10.1021/jacs.6b08571
_journal_volume                  138
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_moiety
'C48 H44 Au8 N24, 4(F6 P), 2(C4 H8 N), 4(C2 H3 N)'
_chemical_formula_sum            'C64 H72 Au8 F24 N30 P4'
_chemical_formula_weight         3417.16
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      8
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 103.333(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.525(6)
_cell_length_b                   23.121(4)
_cell_length_c                   14.177(3)
_cell_measurement_reflns_used    9738
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.3905
_cell_measurement_theta_min      2.2705
_cell_volume                     9417(3)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'HELIOS optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            101831
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.58
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    12.583
_exptl_absorpt_correction_T_max  0.7795
_exptl_absorpt_correction_T_min  0.3806
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    2.410
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             6296
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.026
_refine_diff_density_max         2.678
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.209
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.638(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1251
_refine_ls_number_reflns         17948
_refine_ls_number_restraints     624
_refine_ls_restrained_S_all      1.384
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[Σ²(FO²)+(0.0546P)²+92.2314P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                15826
_reflns_number_total             17948
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja6b08571_si_002.cif
_cod_data_source_block           pillarplex
_cod_original_sg_symbol_H-M      'C m'
_cod_database_code               4130988
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,z
3 1/2+x,1/2+y,z
4 1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Au1 Au 0.49883(2) 0.16676(3) 0.55953(4) 0.02209(15) Uani 1 1 d . . .
Au2 Au 0.59476(3) 0.16285(3) 0.68960(5) 0.02414(16) Uani 1 1 d . . .
Au3 Au 0.69321(3) 0.06466(3) 0.69829(5) 0.03061(17) Uani 1 1 d . . .
Au4 Au 0.44813(2) 0.06459(3) 0.35804(5) 0.02496(16) Uani 1 1 d . . .
N1 N 0.4141(5) 0.1330(7) 0.6359(11) 0.029(4) Uani 1 1 d . . .
N2 N 0.4676(6) 0.1763(6) 0.7465(11) 0.028(4) Uani 1 1 d . . .
N3 N 0.5447(6) 0.1740(6) 0.8496(10) 0.028(4) Uani 1 1 d . . .
N4 N 0.6115(6) 0.1344(7) 0.9029(11) 0.032(4) Uani 1 1 d . . .
N5 N 0.4180(4) 0.0302(6) 0.4623(10) 0.022(3) Uani 1 1 d . . .
N6 N 0.6692(5) 0.0282(6) 0.8106(11) 0.027(3) Uani 1 1 d . . .
N7 N 0.7457(5) 0.0521(7) 0.5436(14) 0.040(4) Uani 1 1 d . . .
N8 N 0.7039(5) 0.1282(7) 0.5207(12) 0.032(4) Uani 1 1 d . . .
N9 N 0.5939(5) 0.1683(6) 0.5467(10) 0.020(3) Uani 1 1 d . . .
N10 N 0.5528(6) 0.1717(6) 0.4884(11) 0.025(3) Uani 1 1 d . . .
N11 N 0.5051(6) 0.1325(6) 0.2468(9) 0.027(4) Uani 1 1 d . . .
N12 N 0.4817(6) 0.0518(6) 0.1763(11) 0.031(4) Uani 1 1 d . . .
C1 C 0.4570(6) 0.1597(8) 0.6489(12) 0.024(4) Uani 1 1 d . . .
C2 C 0.3991(7) 0.1313(9) 0.7200(13) 0.033(5) Uani 1 1 d . . .
H2 H 0.3704 0.1157 0.7279 0.040 Uiso 1 1 calc R U .
C3 C 0.4315(9) 0.1556(9) 0.7882(17) 0.046(6) Uani 1 1 d . . .
H3 H 0.4308 0.1586 0.8547 0.055 Uiso 1 1 calc R U .
C4 C 0.5075(6) 0.2083(8) 0.7895(12) 0.027(4) Uani 1 1 d . . .
H4A H 0.4985 0.2392 0.8299 0.033 Uiso 1 1 calc R U .
H4B H 0.5196 0.2272 0.7376 0.033 Uiso 1 1 calc R U .
C5 C 0.5855(8) 0.1573(7) 0.8239(14) 0.034(5) Uani 1 1 d . . .
C6 C 0.5886(9) 0.1362(9) 0.9780(13) 0.039(5) Uani 1 1 d . . .
H6 H 0.6000 0.1220 1.0419 0.046 Uiso 1 1 calc R U .
C7 C 0.5491(9) 0.1607(8) 0.9452(13) 0.037(5) Uani 1 1 d . . .
H7 H 0.5265 0.1683 0.9816 0.045 Uiso 1 1 calc R U .
C8 C 0.3889(6) 0.1103(8) 0.5443(15) 0.034(5) Uani 1 1 d . . .
H8A H 0.3980 0.1323 0.4917 0.041 Uiso 1 1 calc R U .
H8B H 0.3552 0.1168 0.5385 0.041 Uiso 1 1 calc R U .
C9 C 0.3968(6) 0.0470(8) 0.5297(13) 0.022(4) Uani 1 1 d . U .
C10 C 0.3837(9) 0.0000 0.574(2) 0.038(7) Uani 1 2 d S T P
H10 H 0.3684 0.0000 0.6260 0.045 Uiso 1 2 calc R U P
C11 C 0.6581(7) 0.1125(8) 0.9093(14) 0.039(5) Uani 1 1 d . . .
H11A H 0.6775 0.1200 0.9750 0.046 Uiso 1 1 calc R U .
H11B H 0.6722 0.1332 0.8620 0.046 Uiso 1 1 calc R U .
C12 C 0.6577(7) 0.0499(8) 0.8893(12) 0.030(4) Uani 1 1 d . . .
C13 C 0.6485(12) 0.0000 0.949(2) 0.046(9) Uani 1 2 d S T P
H13 H 0.6393 0.0000 1.0089 0.056 Uiso 1 2 calc R U P
C14 C 0.7173(6) 0.0859(8) 0.5849(15) 0.032(4) Uani 1 1 d . . .
C15 C 0.7500(8) 0.0740(8) 0.4576(15) 0.039(5) Uani 1 1 d . . .
H15 H 0.7685 0.0583 0.4171 0.047 Uiso 1 1 calc R U .
C16 C 0.7235(7) 0.1221(9) 0.4393(17) 0.040(5) Uani 1 1 d . . .
H16 H 0.7189 0.1464 0.3840 0.048 Uiso 1 1 calc R U .
C17 C 0.6763(6) 0.1774(7) 0.5367(14) 0.025(4) Uani 1 1 d . U .
H17A H 0.6886 0.2124 0.5111 0.030 Uiso 1 1 calc R U .
H17B H 0.6800 0.1828 0.6073 0.030 Uiso 1 1 calc R U .
C18 C 0.6264(7) 0.1721(7) 0.4911(14) 0.027(4) Uani 1 1 d . . .
C19 C 0.6013(7) 0.1740(7) 0.3933(13) 0.028(4) Uani 1 1 d . . .
H19 H 0.6142 0.1753 0.3377 0.033 Uiso 1 1 calc R U .
C20 C 0.5538(6) 0.1737(7) 0.3940(13) 0.023(4) Uani 1 1 d . . .
C21 C 0.5126(7) 0.1811(7) 0.3144(13) 0.028(4) Uani 1 1 d . U .
H21A H 0.4849 0.1858 0.3417 0.034 Uiso 1 1 calc R U .
H21B H 0.5162 0.2169 0.2785 0.034 Uiso 1 1 calc R U .
C22 C 0.4777(7) 0.0868(8) 0.2538(13) 0.031(4) Uani 1 1 d . . .
C23 C 0.5101(9) 0.0788(8) 0.1219(13) 0.041(5) Uani 1 1 d . . .
H23 H 0.5167 0.0644 0.0638 0.049 Uiso 1 1 calc R U .
C24 C 0.5261(8) 0.1284(9) 0.1670(14) 0.040(5) Uani 1 1 d . U .
H24 H 0.5470 0.1551 0.1489 0.048 Uiso 1 1 calc R U .
C25 C 0.7685(10) 0.0000 0.588(2) 0.040(7) Uani 1 2 d S TU P
H25A H 0.7687 0.0000 0.6575 0.048 Uiso 1 2 calc R U P
H25B H 0.8012 0.0000 0.5815 0.048 Uiso 1 2 calc R U P
C26 C 0.4540(13) 0.0000 0.1477(19) 0.046(8) Uani 1 2 d S T P
H26A H 0.4271 0.0000 0.1785 0.055 Uiso 1 2 calc R U P
H26B H 0.4418 0.0000 0.0765 0.055 Uiso 1 2 calc R U P
P1 P 0.3513(5) 0.0685(7) -0.0425(10) 0.076(4) Uani 0.5 1 d D U P
F1 F 0.3374(10) 0.0706(14) -0.1527(15) 0.086(7) Uani 0.5 1 d D U P
F2 F 0.3648(10) 0.0692(14) 0.0704(14) 0.087(7) Uani 0.5 1 d D U P
F3 F 0.3662(9) 0.0000 -0.046(2) 0.112(7) Uani 1 2 d DS TU P
F4 F 0.3322(11) 0.1287(11) -0.039(2) 0.106(8) Uani 0.5 1 d D U P
F5 F 0.3005(8) 0.0487(16) -0.041(2) 0.109(8) Uani 0.5 1 d D U P
F6 F 0.4030(7) 0.0859(13) -0.0431(19) 0.078(7) Uani 0.5 1 d D U P
P2 P 0.4534(3) 0.2744(3) 0.0387(5) 0.075(2) Uani 1 1 d D U .
F7 F 0.4602(10) 0.2770(9) -0.0622(13) 0.159(8) Uani 1 1 d D U .
F8 F 0.5072(7) 0.2585(10) 0.0809(19) 0.156(7) Uani 1 1 d D U .
F9 F 0.4555(7) 0.2714(7) 0.1498(10) 0.100(5) Uani 1 1 d D U .
F10 F 0.4032(7) 0.2860(9) 0.0178(16) 0.129(6) Uani 1 1 d D U .
F11 F 0.4438(7) 0.2074(6) 0.0243(11) 0.096(5) Uani 1 1 d D U .
F12 F 0.4659(8) 0.3413(6) 0.0510(13) 0.110(6) Uani 1 1 d D U .
P3 P 0.1928(3) 0.2890(3) 0.1895(5) 0.077(2) Uani 1 1 d D U .
F13 F 0.2385(6) 0.3183(9) 0.2380(14) 0.114(6) Uani 1 1 d D U .
F14 F 0.1827(6) 0.2760(7) 0.2919(11) 0.082(4) Uani 1 1 d D U .
F15 F 0.1896(10) 0.3018(9) 0.0829(11) 0.149(7) Uani 1 1 d D U .
F16 F 0.1488(8) 0.2520(11) 0.1560(18) 0.172(8) Uani 1 1 d D U .
F17 F 0.2199(8) 0.2310(8) 0.1917(12) 0.116(6) Uani 1 1 d D U .
F18 F 0.1702(8) 0.3524(8) 0.1906(15) 0.127(6) Uani 1 1 d D U .
P4 P 0.28142(17) 0.2119(2) 0.5406(4) 0.0397(13) Uani 1 1 d D U .
F19 F 0.2794(5) 0.1461(5) 0.5647(13) 0.074(4) Uani 1 1 d D U .
F20 F 0.2819(4) 0.2792(5) 0.5196(10) 0.051(3) Uani 1 1 d D U .
F21 F 0.3297(4) 0.2182(6) 0.6163(10) 0.057(3) Uani 1 1 d D U .
F22 F 0.3072(4) 0.2001(6) 0.4584(10) 0.063(3) Uani 1 1 d D U .
F23 F 0.2344(4) 0.2070(6) 0.4637(10) 0.068(4) Uani 1 1 d D U .
F24 F 0.2558(4) 0.2254(5) 0.6264(9) 0.055(3) Uani 1 1 d D U .
Au5 Au 0.48886(2) 0.33370(3) 0.40703(5) 0.02874(17) Uani 1 1 d . . .
Au6 Au 0.51031(3) 0.33057(3) 0.62403(5) 0.02982(18) Uani 1 1 d . . .
Au7 Au 0.58485(3) 0.43501(3) 0.78828(5) 0.02882(17) Uani 1 1 d . . .
Au8 Au 0.53183(3) 0.43540(3) 0.25054(6) 0.03096(18) Uani 1 1 d . . .
N13 N 0.3945(5) 0.3642(7) 0.2859(13) 0.034(4) Uani 1 1 d . . .
N14 N 0.3898(6) 0.3250(7) 0.4181(13) 0.035(4) Uani 1 1 d . . .
N15 N 0.4086(6) 0.3255(7) 0.5994(13) 0.035(4) Uani 1 1 d . U .
N16 N 0.4373(6) 0.3671(7) 0.7317(13) 0.036(4) Uani 1 1 d . . .
N17 N 0.4669(6) 0.4700(7) 0.2380(14) 0.042(4) Uani 1 1 d . . .
N18 N 0.5227(5) 0.4699(7) 0.7981(13) 0.036(4) Uani 1 1 d . . .
N19 N 0.6872(6) 0.4471(6) 0.8082(11) 0.029(4) Uani 1 1 d . . .
N20 N 0.6631(5) 0.3661(7) 0.7431(12) 0.031(4) Uani 1 1 d . . .
N21 N 0.5681(5) 0.3231(6) 0.5678(10) 0.021(3) Uani 1 1 d . . .
N22 N 0.5583(5) 0.3238(6) 0.4713(11) 0.024(3) Uani 1 1 d . . .
N23 N 0.6216(5) 0.3664(6) 0.3023(11) 0.028(3) Uani 1 1 d . . .
N24 N 0.6314(6) 0.4470(7) 0.2368(11) 0.030(4) Uani 1 1 d . . .
C27 C 0.4202(6) 0.3411(8) 0.3661(15) 0.031(4) Uani 1 1 d . . .
C28 C 0.3466(7) 0.3631(9) 0.2897(18) 0.043(5) Uani 1 1 d . . .
H28 H 0.3210 0.3779 0.2425 0.051 Uiso 1 1 calc R U .
C29 C 0.3451(7) 0.3372(8) 0.3723(18) 0.043(6) Uani 1 1 d . . .
H29 H 0.3179 0.3288 0.3951 0.052 Uiso 1 1 calc R U .
C30 C 0.4026(7) 0.2918(9) 0.5120(16) 0.040(5) Uani 1 1 d . . .
H30A H 0.3782 0.2625 0.5121 0.048 Uiso 1 1 calc R U .
H30B H 0.4320 0.2707 0.5138 0.048 Uiso 1 1 calc R U .
C31 C 0.4488(7) 0.3405(8) 0.6588(17) 0.036(5) Uani 1 1 d . . .
C32 C 0.3901(8) 0.3719(9) 0.7201(19) 0.048(6) Uani 1 1 d . . .
H32 H 0.3743 0.3902 0.7632 0.058 Uiso 1 1 calc R U .
C33 C 0.3708(9) 0.3464(10) 0.638(2) 0.057(7) Uani 1 1 d . . .
H33 H 0.3384 0.3425 0.6103 0.069 Uiso 1 1 calc R U .
C34 C 0.4127(7) 0.3887(8) 0.2053(15) 0.037(5) Uani 1 1 d . . .
H34A H 0.3894 0.3831 0.1435 0.045 Uiso 1 1 calc R U .
H34B H 0.4413 0.3676 0.2006 0.045 Uiso 1 1 calc R U .
C35 C 0.4238(7) 0.4527(8) 0.2197(16) 0.035(5) Uani 1 1 d . . .
C36 C 0.3941(11) 0.5000 0.204(2) 0.041(7) Uani 1 2 d S T P
H36 H 0.3610 0.5000 0.1871 0.049 Uiso 1 2 calc R U P
C37 C 0.4722(7) 0.3889(8) 0.8149(15) 0.037(5) Uani 1 1 d . . .
H37A H 0.5018 0.3679 0.8182 0.044 Uiso 1 1 calc R U .
H37B H 0.4618 0.3800 0.8749 0.044 Uiso 1 1 calc R U .
C38 C 0.4813(8) 0.4513(9) 0.8124(17) 0.041(5) Uani 1 1 d . . .
C39 C 0.4558(13) 0.5000 0.823(3) 0.057(10) Uani 1 2 d S T P
H39 H 0.4255 0.5000 0.8353 0.068 Uiso 1 2 calc R U P
C40 C 0.6485(6) 0.4117(7) 0.7814(13) 0.023(4) Uani 1 1 d . . .
C41 C 0.7258(7) 0.4232(9) 0.7882(15) 0.036(5) Uani 1 1 d . . .
H41 H 0.7565 0.4385 0.8008 0.043 Uiso 1 1 calc R U .
C42 C 0.7095(8) 0.3705(9) 0.7442(17) 0.046(6) Uani 1 1 d . . .
H42 H 0.7275 0.3427 0.7195 0.055 Uiso 1 1 calc R U .
C43 C 0.6350(6) 0.3156(8) 0.7060(13) 0.028(4) Uani 1 1 d . . .
H43A H 0.6100 0.3114 0.7414 0.034 Uiso 1 1 calc R U .
H43B H 0.6548 0.2807 0.7188 0.034 Uiso 1 1 calc R U .
C44 C 0.6134(7) 0.3191(8) 0.5988(13) 0.028(4) Uani 1 1 d . . .
C45 C 0.6344(7) 0.3183(8) 0.5219(15) 0.032(4) Uani 1 1 d . . .
H45 H 0.6668 0.3164 0.5244 0.038 Uiso 1 1 calc R U .
C46 C 0.5992(7) 0.3207(7) 0.4416(16) 0.031(5) Uani 1 1 d . . .
C47 C 0.5982(7) 0.3160(7) 0.3365(14) 0.029(4) Uani 1 1 d . . .
H47A H 0.5655 0.3140 0.2992 0.035 Uiso 1 1 calc R U .
H47B H 0.6140 0.2799 0.3246 0.035 Uiso 1 1 calc R U .
C48 C 0.5972(6) 0.4123(8) 0.2622(13) 0.026(4) Uani 1 1 d . . .
C49 C 0.6737(7) 0.4211(8) 0.2629(14) 0.033(4) Uani 1 1 d . . .
H49 H 0.7025 0.4361 0.2543 0.039 Uiso 1 1 calc R U .
C50 C 0.6671(6) 0.3714(8) 0.3025(13) 0.028(4) Uani 1 1 d . . .
H50 H 0.6905 0.3436 0.3272 0.033 Uiso 1 1 calc R U .
C51 C 0.6905(11) 0.5000 0.8651(17) 0.031(6) Uani 1 2 d S T P
H51A H 0.7206 0.5000 0.9137 0.037 Uiso 1 2 calc R U P
H51B H 0.6654 0.5000 0.9007 0.037 Uiso 1 2 calc R U P
C52 C 0.6210(8) 0.5000 0.1776(17) 0.022(5) Uani 1 2 d S TU P
H52A H 0.5876 0.5000 0.1438 0.026 Uiso 1 2 calc R U P
H52B H 0.6395 0.5000 0.1277 0.026 Uiso 1 2 calc R U P
N25 N 0.4773(16) 0.0000 0.898(3) 0.093(10) Uani 1 2 d S TU P
N26 N 0.6490(16) 0.0000 0.247(4) 0.135(18) Uani 1 2 d S TU P
C53 C 0.5169(15) 0.0000 0.845(3) 0.069(8) Uani 1 2 d S TU P
H53A H 0.5365 0.0344 0.8667 0.083 Uiso 0.5 1 calc R U P
H53B H 0.5365 -0.0344 0.8667 0.083 Uiso 0.5 1 calc R U P
C54 C 0.5061(14) 0.0000 0.745(3) 0.068(8) Uani 1 2 d S TU P
H54A H 0.4869 0.0346 0.7221 0.082 Uiso 0.5 1 calc R U P
H54B H 0.4869 -0.0346 0.7221 0.082 Uiso 0.5 1 calc R U P
C55 C 0.5479(14) 0.0000 0.701(3) 0.070(8) Uani 1 2 d S TU P
H55A H 0.5669 -0.0345 0.7256 0.084 Uiso 0.5 1 calc R U P
H55B H 0.5669 0.0345 0.7256 0.084 Uiso 0.5 1 calc R U P
C56 C 0.5387(12) 0.0000 0.591(3) 0.062(8) Uani 1 2 d S TU P
H56A H 0.5201 -0.0346 0.5657 0.074 Uiso 0.5 1 calc R U P
H56B H 0.5201 0.0346 0.5657 0.074 Uiso 0.5 1 calc R U P
C57 C 0.5797(12) 0.0000 0.557(3) 0.062(8) Uani 1 2 d S TU P
H57A H 0.5981 -0.0345 0.5835 0.075 Uiso 0.5 1 calc R U P
H57B H 0.5981 0.0345 0.5835 0.075 Uiso 0.5 1 calc R U P
C58 C 0.5741(12) 0.0000 0.449(3) 0.069(9) Uani 1 2 d S TU P
H58A H 0.5552 0.0344 0.4239 0.083 Uiso 0.5 1 calc R U P
H58B H 0.5552 -0.0344 0.4239 0.083 Uiso 0.5 1 calc R U P
C59 C 0.6191(15) 0.0000 0.403(4) 0.091(12) Uani 1 2 d S TU P
H59A H 0.6381 0.0345 0.4270 0.109 Uiso 0.5 1 calc R U P
H59B H 0.6381 -0.0345 0.4270 0.109 Uiso 0.5 1 calc R U P
C60 C 0.6103(15) 0.0000 0.300(4) 0.082(11) Uani 1 2 d S TU P
H60A H 0.5908 0.0343 0.2769 0.098 Uiso 0.5 1 calc R U P
H60B H 0.5908 -0.0343 0.2769 0.098 Uiso 0.5 1 calc R U P
N27 N 0.7562(10) 0.5000 0.548(2) 0.072(10) Uani 1 2 d S TU P
N28 N 0.3615(11) 0.5000 0.483(3) 0.097(12) Uani 1 2 d S TU P
C61 C 0.7095(13) 0.5000 0.508(3) 0.088(15) Uani 1 2 d S TU P
H61A H 0.7055 0.5340 0.4648 0.105 Uiso 0.5 1 calc R U P
H61B H 0.7055 0.4660 0.4648 0.105 Uiso 0.5 1 calc R U P
C62 C 0.6710(12) 0.5000 0.539(3) 0.075(12) Uani 1 2 d S TU P
H62A H 0.6770 0.5338 0.5830 0.090 Uiso 0.5 1 calc R U P
H62B H 0.6770 0.4662 0.5830 0.090 Uiso 0.5 1 calc R U P
C63 C 0.6237(12) 0.5000 0.517(3) 0.090(17) Uani 1 2 d S TU P
H63A H 0.6192 0.5336 0.4727 0.108 Uiso 0.5 1 calc R U P
H63B H 0.6192 0.4664 0.4727 0.108 Uiso 0.5 1 calc R U P
C64 C 0.5805(13) 0.5000 0.534(3) 0.12(2) Uani 1 2 d S TU P
H64A H 0.5842 0.4663 0.5787 0.147 Uiso 0.5 1 calc R U P
H64B H 0.5842 0.5337 0.5787 0.147 Uiso 0.5 1 calc R U P
C65 C 0.5401(13) 0.5000 0.510(3) 0.098(19) Uani 1 2 d S TU P
H65A H 0.5362 0.4663 0.4661 0.117 Uiso 0.5 1 calc R U P
H65B H 0.5362 0.5337 0.4661 0.117 Uiso 0.5 1 calc R U P
C66 C 0.4962(14) 0.5000 0.529(4) 0.12(2) Uani 1 2 d S TU P
H66A H 0.5001 0.4663 0.5731 0.146 Uiso 0.5 1 calc R U P
H66B H 0.5001 0.5337 0.5731 0.146 Uiso 0.5 1 calc R U P
C67 C 0.4509(13) 0.5000 0.502(3) 0.100(19) Uani 1 2 d S TU P
H67A H 0.4475 0.4663 0.4579 0.120 Uiso 0.5 1 calc R U P
H67B H 0.4475 0.5337 0.4579 0.120 Uiso 0.5 1 calc R U P
C68 C 0.4079(15) 0.5000 0.516(4) 0.16(3) Uani 1 2 d S TU P
H68A H 0.4107 0.5337 0.5603 0.187 Uiso 0.5 1 calc R U P
H68B H 0.4107 0.4663 0.5603 0.187 Uiso 0.5 1 calc R U P
N29 N 0.6852(16) 0.4172(13) 0.041(2) 0.141(17) Uani 1 1 d D U .
C69 C 0.6987(16) 0.3768(14) 0.018(2) 0.107(14) Uani 1 1 d D U .
C70 C 0.7183(16) 0.3228(14) -0.016(2) 0.117(16) Uani 1 1 d D U .
H70A H 0.7059 0.3183 -0.0864 0.176 Uiso 1 1 calc R U .
H70B H 0.7095 0.2892 0.0175 0.176 Uiso 1 1 calc R U .
H70C H 0.7523 0.3257 -0.0029 0.176 Uiso 1 1 calc R U .
N30 N 0.5819(7) 0.2962(9) -0.1100(12) 0.054(5) Uani 1 1 d D U .
C71 C 0.5854(9) 0.3160(10) -0.0387(14) 0.051(6) Uani 1 1 d D U .
C72 C 0.5849(14) 0.3492(18) 0.052(2) 0.111(14) Uani 1 1 d D U .
H72A H 0.5814 0.3224 0.1028 0.167 Uiso 1 1 calc R U .
H72B H 0.5589 0.3766 0.0386 0.167 Uiso 1 1 calc R U .
H72C H 0.6143 0.3704 0.0723 0.167 Uiso 1 1 calc R U .
N31 N 0.3977(6) 0.2011(8) 0.3385(14) 0.047(5) Uani 1 1 d D U .
C73 C 0.3724(10) 0.2046(12) 0.2684(19) 0.073(9) Uani 1 1 d D U .
C74 C 0.343(3) 0.218(2) 0.170(3) 0.26(5) Uani 1 1 d D U .
H74A H 0.3169 0.1908 0.1544 0.393 Uiso 1 1 calc R U .
H74B H 0.3311 0.2576 0.1689 0.393 Uiso 1 1 calc R U .
H74C H 0.3619 0.2142 0.1216 0.393 Uiso 1 1 calc R U .
N32 N 0.2209(8) 0.2827(10) 0.8074(17) 0.067(6) Uani 1 1 d D U .
C75 C 0.2574(9) 0.2924(13) 0.835(2) 0.078(9) Uani 1 1 d D U .
C76 C 0.3086(12) 0.305(4) 0.852(4) 0.27(5) Uani 1 1 d D U .
H76A H 0.3217 0.3108 0.9217 0.410 Uiso 1 1 calc R U .
H76B H 0.3244 0.2731 0.8285 0.410 Uiso 1 1 calc R U .
H76C H 0.3131 0.3408 0.8173 0.410 Uiso 1 1 calc R U .
P5 P 0.3252(4) 0.5000 0.9059(9) 0.162(8) Uani 1 2 d DS TU P
F25 F 0.2736(7) 0.5000 0.881(2) 0.166(12) Uani 1 2 d DS TU P
F26 F 0.3255(9) 0.5484(14) 0.8364(19) 0.264(13) Uani 1 1 d D U .
F27 F 0.3764(8) 0.5000 0.935(2) 0.265(16) Uani 1 2 d DS TU P
F28 F 0.3237(8) 0.5418(14) 0.9886(16) 0.235(12) Uani 1 1 d D 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'
Au Au -2.0133 8.8022 ' 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'
N N 0.0061 0.0033 ' 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'
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
C1 Au1 N10 169.3(7) . .
C1 Au1 Au2 104.2(5) . .
N10 Au1 Au2 65.1(4) . .
C5 Au2 N9 171.6(8) . .
C5 Au2 Au1 105.8(6) . .
N9 Au2 Au1 65.9(4) . .
C14 Au3 N6 170.4(7) . .
C14 Au3 Au3 104.5(5) . 2
N6 Au3 Au3 65.9(4) . 2
C22 Au4 N5 172.5(7) . .
C22 Au4 Au4 105.3(6) . 2
N5 Au4 Au4 67.2(4) . 2
C2 N1 C1 111.6(16) . .
C2 N1 C8 125.0(17) . .
C1 N1 C8 123.4(15) . .
C1 N2 C4 123.2(15) . .
C1 N2 C3 107.6(17) . .
C4 N2 C3 129.2(17) . .
C7 N3 C5 108.0(17) . .
C7 N3 C4 126.0(17) . .
C5 N3 C4 125.3(15) . .
C5 N4 C6 110.4(18) . .
C5 N4 C11 123.5(17) . .
C6 N4 C11 126.0(16) . .
C9 N5 N5 107.2(10) . 2
C9 N5 Au4 140.0(12) . .
N5 N5 Au4 112.8(4) 2 .
N6 N6 C12 112.1(10) 2 .
N6 N6 Au3 114.1(4) 2 .
C12 N6 Au3 133.5(12) . .
C15 N7 C14 111.4(17) . .
C15 N7 C25 124.7(19) . .
C14 N7 C25 124(2) . .
C14 N8 C16 111.8(16) . .
C14 N8 C17 124.1(16) . .
C16 N8 C17 123.8(16) . .
N10 N9 C18 107.6(14) . .
N10 N9 Au2 115.7(11) . .
C18 N9 Au2 136.6(13) . .
N9 N10 C20 113.7(15) . .
N9 N10 Au1 113.3(11) . .
C20 N10 Au1 132.8(13) . .
C22 N11 C24 112.8(15) . .
C22 N11 C21 123.9(14) . .
C24 N11 C21 123.3(16) . .
C22 N12 C23 110.2(15) . .
C22 N12 C26 124(2) . .
C23 N12 C26 125.4(19) . .
N1 C1 N2 104.2(14) . .
N1 C1 Au1 129.9(12) . .
N2 C1 Au1 125.6(13) . .
C3 C2 N1 107.5(17) . .
C3 C2 H2 126.2 . .
N1 C2 H2 126.2 . .
C2 C3 N2 109.0(17) . .
C2 C3 H3 125.5 . .
N2 C3 H3 125.5 . .
N2 C4 N3 114.1(15) . .
N2 C4 H4A 108.7 . .
N3 C4 H4A 108.7 . .
N2 C4 H4B 108.7 . .
N3 C4 H4B 108.7 . .
H4A C4 H4B 107.6 . .
N4 C5 N3 105.0(16) . .
N4 C5 Au2 131.3(16) . .
N3 C5 Au2 123.4(14) . .
C7 C6 N4 107.4(17) . .
C7 C6 H6 126.3 . .
N4 C6 H6 126.3 . .
C6 C7 N3 109.2(19) . .
C6 C7 H7 125.4 . .
N3 C7 H7 125.4 . .
N1 C8 C9 114.5(15) . .
N1 C8 H8A 108.6 . .
C9 C8 H8A 108.6 . .
N1 C8 H8B 108.6 . .
C9 C8 H8B 108.6 . .
H8A C8 H8B 107.6 . .
N5 C9 C10 109.4(17) . .
N5 C9 C8 120.1(16) . .
C10 C9 C8 130.4(17) . .
C9 C10 C9 107(2) . 2
C9 C10 H10 126.6 . .
C9 C10 H10 126.6 2 .
N4 C11 C12 111.4(17) . .
N4 C11 H11A 109.3 . .
C12 C11 H11A 109.3 . .
N4 C11 H11B 109.3 . .
C12 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
N6 C12 C11 122.4(17) . .
N6 C12 C13 107.3(18) . .
C11 C12 C13 130.2(19) . .
C12 C13 C12 101(3) 2 .
C12 C13 H13 129.3 2 .
C12 C13 H13 129.3 . .
N8 C14 N7 104.0(17) . .
N8 C14 Au3 129.4(14) . .
N7 C14 Au3 125.4(14) . .
C16 C15 N7 108.0(18) . .
C16 C15 H15 126.0 . .
N7 C15 H15 126.0 . .
C15 C16 N8 104.8(19) . .
C15 C16 H16 127.6 . .
N8 C16 H16 127.6 . .
N8 C17 C18 114.1(15) . .
N8 C17 H17A 108.7 . .
C18 C17 H17A 108.7 . .
N8 C17 H17B 108.7 . .
C18 C17 H17B 108.7 . .
H17A C17 H17B 107.6 . .
N9 C18 C19 106.7(17) . .
N9 C18 C17 120.9(17) . .
C19 C18 C17 132.2(17) . .
C20 C19 C18 106.8(17) . .
C20 C19 H19 126.6 . .
C18 C19 H19 126.6 . .
N10 C20 C19 104.9(16) . .
N10 C20 C21 124.5(16) . .
C19 C20 C21 130.2(16) . .
N11 C21 C20 112.9(15) . .
N11 C21 H21A 109.0 . .
C20 C21 H21A 109.0 . .
N11 C21 H21B 109.0 . .
C20 C21 H21B 109.0 . .
H21A C21 H21B 107.8 . .
N11 C22 N12 103.6(15) . .
N11 C22 Au4 130.0(13) . .
N12 C22 Au4 125.4(14) . .
C24 C23 N12 107.8(16) . .
C24 C23 H23 126.1 . .
N12 C23 H23 126.1 . .
C23 C24 N11 105.5(17) . .
C23 C24 H24 127.3 . .
N11 C24 H24 127.3 . .
N7 C25 N7 113(2) . 2
N7 C25 H25A 109.1 . .
N7 C25 H25A 109.1 2 .
N7 C25 H25B 109.1 . .
N7 C25 H25B 109.1 2 .
H25A C25 H25B 107.8 . .
N12 C26 N12 111(3) 2 .
N12 C26 H26A 109.5 2 .
N12 C26 H26A 109.5 . .
N12 C26 H26B 109.5 2 .
N12 C26 H26B 109.5 . .
H26A C26 H26B 108.0 . .
F4 P1 F1 89.4(16) . .
F4 P1 F2 88.0(16) . .
F1 P1 F2 177.4(19) . .
F4 P1 F5 84.4(17) . .
F1 P1 F5 89.7(15) . .
F2 P1 F5 90.3(16) . .
F4 P1 F6 97.8(17) . .
F1 P1 F6 91.0(14) . .
F2 P1 F6 89.1(15) . .
F5 P1 F6 177.7(19) . .
F4 P1 F3 173.5(17) . .
F1 P1 F3 90.5(16) . .
F2 P1 F3 92.1(15) . .
F5 P1 F3 89.0(16) . .
F6 P1 F3 88.8(14) . .
P1 F3 P1 148(2) . 2
F10 P2 F7 98.8(14) . .
F10 P2 F9 90.8(11) . .
F7 P2 F9 170.3(15) . .
F10 P2 F11 90.5(12) . .
F7 P2 F11 88.5(10) . .
F9 P2 F11 92.9(9) . .
F10 P2 F12 92.5(11) . .
F7 P2 F12 89.3(10) . .
F9 P2 F12 88.8(9) . .
F11 P2 F12 176.5(11) . .
F10 P2 F8 169.5(13) . .
F7 P2 F8 91.4(13) . .
F9 P2 F8 79.0(12) . .
F11 P2 F8 87.5(11) . .
F12 P2 F8 89.9(12) . .
F15 P3 F13 101.9(13) . .
F15 P3 F16 86.9(13) . .
F13 P3 F16 169.7(14) . .
F15 P3 F17 95.7(10) . .
F13 P3 F17 88.5(12) . .
F16 P3 F17 85.4(13) . .
F15 P3 F14 166.0(14) . .
F13 P3 F14 90.3(9) . .
F16 P3 F14 81.5(12) . .
F17 P3 F14 91.3(9) . .
F15 P3 F18 84.4(11) . .
F13 P3 F18 85.3(12) . .
F16 P3 F18 100.9(13) . .
F17 P3 F18 173.7(13) . .
F14 P3 F18 90.0(11) . .
F22 P4 F23 88.5(8) . .
F22 P4 F19 92.5(8) . .
F23 P4 F19 90.5(8) . .
F22 P4 F21 90.2(7) . .
F23 P4 F21 178.1(9) . .
F19 P4 F21 90.9(8) . .
F22 P4 F20 90.2(7) . .
F23 P4 F20 89.2(8) . .
F19 P4 F20 177.2(8) . .
F21 P4 F20 89.4(7) . .
F22 P4 F24 178.4(8) . .
F23 P4 F24 92.6(7) . .
F19 P4 F24 88.6(7) . .
F21 P4 F24 88.6(7) . .
F20 P4 F24 88.7(7) . .
C27 Au5 N22 170.8(8) . .
C27 Au5 Au6 105.2(6) . .
N22 Au5 Au6 65.7(4) . .
C31 Au6 N21 171.5(8) . .
C31 Au6 Au5 105.1(7) . .
N21 Au6 Au5 66.5(4) . .
C40 Au7 N18 172.4(7) . .
C40 Au7 Au7 105.8(5) . 2_565
N18 Au7 Au7 66.7(4) . 2_565
C48 Au8 N17 172.7(7) . .
C48 Au8 Au8 105.7(5) . 2_565
N17 Au8 Au8 67.0(4) . 2_565
C27 N13 C28 109.7(17) . .
C27 N13 C34 125.3(16) . .
C28 N13 C34 125.0(18) . .
C27 N14 C29 112.4(18) . .
C27 N14 C30 124.2(16) . .
C29 N14 C30 123.1(16) . .
C31 N15 C33 109.1(19) . .
C31 N15 C30 126.7(17) . .
C33 N15 C30 124.1(19) . .
C31 N16 C32 112.5(19) . .
C31 N16 C37 122.1(16) . .
C32 N16 C37 125.3(17) . .
C35 N17 N17 107.8(11) . 2_565
C35 N17 Au8 138.7(13) . .
N17 N17 Au8 113.0(4) 2_565 .
C38 N18 N18 108.5(11) . 2_565
C38 N18 Au7 137.9(13) . .
N18 N18 Au7 113.3(4) 2_565 .
C41 N19 C40 112.6(15) . .
C41 N19 C51 120.4(19) . .
C40 N19 C51 126.4(18) . .
C40 N20 C42 111.2(16) . .
C40 N20 C43 125.7(15) . .
C42 N20 C43 123.1(16) . .
C44 N21 N22 107.8(14) . .
C44 N21 Au6 138.8(12) . .
N22 N21 Au6 113.4(10) . .
N21 N22 C46 108.6(15) . .
N21 N22 Au5 114.4(11) . .
C46 N22 Au5 136.8(14) . .
C48 N23 C50 112.0(15) . .
C48 N23 C47 120.9(14) . .
C50 N23 C47 127.0(15) . .
C49 N24 C48 110.6(15) . .
C49 N24 C52 125.3(17) . .
C48 N24 C52 123.5(17) . .
N13 C27 N14 105.1(15) . .
N13 C27 Au5 129.0(15) . .
N14 C27 Au5 125.8(15) . .
C29 C28 N13 106(2) . .
C29 C28 H28 127.0 . .
N13 C28 H28 127.0 . .
C28 C29 N14 106.8(18) . .
C28 C29 H29 126.6 . .
N14 C29 H29 126.6 . .
N15 C30 N14 116.1(16) . .
N15 C30 H30A 108.3 . .
N14 C30 H30A 108.3 . .
N15 C30 H30B 108.3 . .
N14 C30 H30B 108.3 . .
H30A C30 H30B 107.4 . .
N16 C31 N15 105.4(17) . .
N16 C31 Au6 131.4(16) . .
N15 C31 Au6 122.7(16) . .
C33 C32 N16 107(2) . .
C33 C32 H32 126.5 . .
N16 C32 H32 126.5 . .
C32 C33 N15 106(2) . .
C32 C33 H33 127.1 . .
N15 C33 H33 127.1 . .
N13 C34 C35 111.9(17) . .
N13 C34 H34A 109.2 . .
C35 C34 H34A 109.2 . .
N13 C34 H34B 109.2 . .
C35 C34 H34B 109.2 . .
H34A C34 H34B 107.9 . .
N17 C35 C36 110.1(18) . .
N17 C35 C34 119.7(17) . .
C36 C35 C34 129.7(19) . .
C35 C36 C35 104(3) . 2_565
C35 C36 H36 128.0 . .
C35 C36 H36 128.0 2_565 .
N16 C37 C38 114.6(19) . .
N16 C37 H37A 108.6 . .
C38 C37 H37A 108.6 . .
N16 C37 H37B 108.6 . .
C38 C37 H37B 108.6 . .
H37A C37 H37B 107.6 . .
N18 C38 C39 107(2) . .
N18 C38 C37 119.5(17) . .
C39 C38 C37 134(2) . .
C38 C39 C38 109(3) 2_565 .
C38 C39 H39 125.5 2_565 .
C38 C39 H39 125.5 . .
N20 C40 N19 105.0(14) . .
N20 C40 Au7 130.5(14) . .
N19 C40 Au7 124.0(12) . .
N19 C41 C42 103.2(18) . .
N19 C41 H41 128.4 . .
C42 C41 H41 128.4 . .
N20 C42 C41 107.9(19) . .
N20 C42 H42 126.0 . .
C41 C42 H42 126.1 . .
N20 C43 C44 113.2(15) . .
N20 C43 H43A 108.9 . .
C44 C43 H43A 108.9 . .
N20 C43 H43B 108.9 . .
C44 C43 H43B 108.9 . .
H43A C43 H43B 107.8 . .
N21 C44 C45 110.3(17) . .
N21 C44 C43 120.2(16) . .
C45 C44 C43 129.5(18) . .
C46 C45 C44 105.6(17) . .
C46 C45 H45 127.2 . .
C44 C45 H45 127.2 . .
C45 C46 N22 107.6(17) . .
C45 C46 C47 132.4(17) . .
N22 C46 C47 119.7(17) . .
C46 C47 N23 111.4(15) . .
C46 C47 H47A 109.4 . .
N23 C47 H47A 109.4 . .
C46 C47 H47B 109.4 . .
N23 C47 H47B 109.4 . .
H47A C47 H47B 108.0 . .
N23 C48 N24 102.3(15) . .
N23 C48 Au8 132.3(13) . .
N24 C48 Au8 125.1(13) . .
C50 C49 N24 106.5(16) . .
C50 C49 H49 126.8 . .
N24 C49 H49 126.8 . .
C49 C50 N23 108.6(16) . .
C49 C50 H50 125.7 . .
N23 C50 H50 125.7 . .
N19 C51 N19 114.4(19) . 2_565
N19 C51 H51A 108.7 . .
N19 C51 H51A 108.7 2_565 .
N19 C51 H51B 108.7 . .
N19 C51 H51B 108.7 2_565 .
H51A C51 H51B 107.6 . .
N24 C52 N24 112(2) . 2_565
N24 C52 H52A 109.2 . .
N24 C52 H52A 109.2 2_565 .
N24 C52 H52B 109.2 . .
N24 C52 H52B 109.2 2_565 .
H52A C52 H52B 107.9 . .
C54 C53 N25 119(4) . .
C54 C53 H53A 107.6 . .
N25 C53 H53A 107.6 . .
C54 C53 H53B 107.6 . .
N25 C53 H53B 107.6 . .
H53A C53 H53B 107.1 . .
C53 C54 C55 114(4) . .
C53 C54 H54A 108.8 . .
C55 C54 H54A 108.8 . .
C53 C54 H54B 108.8 . .
C55 C54 H54B 108.8 . .
H54A C54 H54B 107.7 . .
C54 C55 C56 117(3) . .
C54 C55 H55A 108.0 . .
C56 C55 H55A 108.0 . .
C54 C55 H55B 108.0 . .
C56 C55 H55B 108.0 . .
H55A C55 H55B 107.2 . .
C57 C56 C55 113(3) . .
C57 C56 H56A 109.0 . .
C55 C56 H56A 109.0 . .
C57 C56 H56B 109.0 . .
C55 C56 H56B 109.0 . .
H56A C56 H56B 107.8 . .
C56 C57 C58 117(3) . .
C56 C57 H57A 108.1 . .
C58 C57 H57A 108.1 . .
C56 C57 H57B 108.1 . .
C58 C57 H57B 108.1 . .
H57A C57 H57B 107.3 . .
C57 C58 C59 121(3) . .
C57 C58 H58A 107.2 . .
C59 C58 H58A 107.2 . .
C57 C58 H58B 107.2 . .
C59 C58 H58B 107.2 . .
H58A C58 H58B 106.8 . .
C60 C59 C58 117(4) . .
C60 C59 H59A 108.2 . .
C58 C59 H59A 108.2 . .
C60 C59 H59B 108.2 . .
C58 C59 H59B 108.2 . .
H59A C59 H59B 107.3 . .
C59 C60 N26 122(4) . .
C59 C60 H60A 106.8 . .
N26 C60 H60A 106.8 . .
C59 C60 H60B 106.8 . .
N26 C60 H60B 106.8 . .
H60A C60 H60B 106.7 . .
C62 C61 N27 138(4) . .
C62 C61 H61A 102.6 . .
N27 C61 H61A 102.6 . .
C62 C61 H61B 102.6 . .
N27 C61 H61B 102.6 . .
H61A C61 H61B 105.0 . .
C61 C62 C63 148(4) . .
C61 C62 H62A 99.6 . .
C63 C62 H62A 99.6 . .
C61 C62 H62B 99.6 . .
C63 C62 H62B 99.6 . .
H62A C62 H62B 104.1 . .
C64 C63 C62 157(4) . .
C64 C63 H63A 97.1 . .
C62 C63 H63A 97.1 . .
C64 C63 H63B 97.1 . .
C62 C63 H63B 97.1 . .
H63A C63 H63B 103.5 . .
C65 C64 C63 153(5) . .
C65 C64 H64A 98.2 . .
C63 C64 H64A 98.2 . .
C65 C64 H64B 98.2 . .
C63 C64 H64B 98.2 . .
H64A C64 H64B 103.8 . .
C64 C65 C66 153(5) . .
C64 C65 H65A 98.4 . .
C66 C65 H65A 98.4 . .
C64 C65 H65B 98.4 . .
C66 C65 H65B 98.4 . .
H65A C65 H65B 103.8 . .
C67 C66 C65 153(5) . .
C67 C66 H66A 98.3 . .
C65 C66 H66A 98.3 . .
C67 C66 H66B 98.3 . .
C65 C66 H66B 98.3 . .
H66A C66 H66B 103.8 . .
C66 C67 C68 155(5) . .
C66 C67 H67A 97.6 . .
C68 C67 H67A 97.6 . .
C66 C67 H67B 97.6 . .
C68 C67 H67B 97.6 . .
H67A C67 H67B 103.6 . .
C67 C68 N28 151(5) . .
C67 C68 H68A 98.7 . .
N28 C68 H68A 98.7 . .
C67 C68 H68B 98.7 . .
N28 C68 H68B 98.7 . .
H68A C68 H68B 103.9 . .
N29 C69 C70 178(4) . .
C69 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C69 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
N30 C71 C72 172(3) . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
N31 C73 C74 170(4) . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
N32 C75 C76 168(4) . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
F27 P5 F25 177.7(16) . .
F27 P5 F26 91.1(10) . .
F25 P5 F26 90.4(10) . .
F27 P5 F26 91.1(10) . 2_565
F25 P5 F26 90.4(10) . 2_565
F26 P5 F26 97(3) . 2_565
F27 P5 F28 89.9(11) . .
F25 P5 F28 88.3(10) . .
F26 P5 F28 92.2(13) . .
F26 P5 F28 171(2) 2_565 .
F27 P5 F28 89.9(11) . 2_565
F25 P5 F28 88.3(10) . 2_565
F26 P5 F28 171(2) . 2_565
F26 P5 F28 92.2(13) 2_565 2_565
F28 P5 F28 78(2) . 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1 1.971(17) .
Au1 N10 2.076(15) .
Au1 Au2 3.0038(11) .
Au2 C5 1.988(19) .
Au2 N9 2.025(14) .
Au3 C14 1.966(19) .
Au3 N6 2.066(15) .
Au3 Au3 2.9900(14) 2
Au4 C22 1.951(19) .
Au4 N5 2.054(14) .
Au4 Au4 2.9866(14) 2
N1 C2 1.37(2) .
N1 C1 1.38(2) .
N1 C8 1.44(2) .
N2 C1 1.40(2) .
N2 C4 1.41(2) .
N2 C3 1.42(2) .
N3 C7 1.37(2) .
N3 C5 1.39(3) .
N3 C4 1.46(2) .
N4 C5 1.31(2) .
N4 C6 1.39(3) .
N4 C11 1.45(3) .
N5 C9 1.32(2) .
N5 N5 1.40(3) 2
N6 N6 1.30(3) 2
N6 C12 1.34(2) .
N7 C15 1.35(3) .
N7 C14 1.37(2) .
N7 C25 1.45(2) .
N8 C14 1.33(2) .
N8 C16 1.41(3) .
N8 C17 1.45(2) .
N9 N10 1.30(2) .
N9 C18 1.38(2) .
N10 C20 1.35(2) .
N11 C22 1.35(2) .
N11 C24 1.41(2) .
N11 C21 1.46(2) .
N12 C22 1.39(2) .
N12 C23 1.41(3) .
N12 C26 1.45(2) .
C2 C3 1.32(3) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C6 C7 1.28(3) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.50(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.35(2) .
C10 C9 1.35(2) 2
C10 H10 0.9500 .
C11 C12 1.47(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.49(3) .
C13 C12 1.49(3) 2
C13 H13 0.9500 .
C15 C16 1.35(3) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.47(3) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.41(3) .
C19 C20 1.41(3) .
C19 H19 0.9500 .
C20 C21 1.47(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C23 C24 1.34(3) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 N7 1.45(2) 2
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 N12 1.45(2) 2
C26 H26A 0.9900 .
C26 H26B 0.9900 .
P1 F4 1.51(2) .
P1 F1 1.52(2) .
P1 F2 1.56(2) .
P1 F5 1.57(2) .
P1 F6 1.582(19) .
P1 F3 1.648(15) .
F3 P1 1.648(15) 2
P2 F10 1.469(18) .
P2 F7 1.491(15) .
P2 F9 1.563(14) .
P2 F11 1.581(15) .
P2 F12 1.591(15) .
P2 F8 1.606(19) .
P3 F15 1.523(16) .
P3 F13 1.525(17) .
P3 F16 1.536(19) .
P3 F17 1.561(16) .
P3 F14 1.577(15) .
P3 F18 1.610(16) .
P4 F22 1.556(13) .
P4 F23 1.559(13) .
P4 F19 1.563(12) .
P4 F21 1.582(13) .
P4 F20 1.586(12) .
P4 F24 1.605(12) .
Au5 C27 1.983(17) .
Au5 N22 2.057(14) .
Au5 Au6 2.9955(12) .
Au6 C31 2.003(19) .
Au6 N21 2.049(14) .
Au7 C40 1.978(16) .
Au7 N18 2.039(15) .
Au7 Au7 3.0053(14) 2_565
Au8 C48 1.971(17) .
Au8 N17 2.047(15) .
Au8 Au8 2.9872(14) 2_565
N13 C27 1.32(3) .
N13 C28 1.43(3) .
N13 C34 1.48(3) .
N14 C27 1.34(2) .
N14 C29 1.36(3) .
N14 C30 1.51(3) .
N15 C31 1.33(3) .
N15 C33 1.44(3) .
N15 C30 1.44(3) .
N16 C31 1.31(3) .
N16 C32 1.37(3) .
N16 C37 1.47(3) .
N17 C35 1.30(3) .
N17 N17 1.39(3) 2_565
N18 C38 1.35(3) .
N18 N18 1.39(3) 2_565
N19 C41 1.35(2) .
N19 C40 1.39(2) .
N19 C51 1.457(19) .
N20 C40 1.30(2) .
N20 C42 1.37(3) .
N20 C43 1.46(2) .
N21 C44 1.31(2) .
N21 N22 1.331(19) .
N22 C46 1.37(2) .
N23 C48 1.33(2) .
N23 C50 1.35(2) .
N23 C47 1.49(2) .
N24 C49 1.36(3) .
N24 C48 1.40(2) .
N24 C52 1.48(2) .
C28 C29 1.33(3) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C32 C33 1.31(4) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C35 1.52(3) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.39(3) .
C36 C35 1.39(3) 2_565
C36 H36 0.9500 .
C37 C38 1.47(3) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.38(3) .
C39 C38 1.38(3) 2_565
C39 H39 0.9500 .
C41 C42 1.40(3) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C44 1.51(3) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.37(3) .
C45 C46 1.35(3) .
C45 H45 0.9500 .
C46 C47 1.49(3) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C49 C50 1.31(3) .
C49 H49 0.9500 .
C50 H50 0.9500 .
C51 N19 1.457(19) 2_565
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 N24 1.48(2) 2_565
C52 H52A 0.9900 .
C52 H52B 0.9900 .
N25 C53 1.53(6) .
N26 C60 1.50(6) .
C53 C54 1.37(5) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.51(6) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.52(6) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.40(5) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C58 1.49(6) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59 1.62(6) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.42(7) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
N27 C61 1.36(5) .
N28 C68 1.34(5) .
C61 C62 1.31(5) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.36(5) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.35(5) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.16(5) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C66 1.38(5) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 C67 1.30(5) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.33(5) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
N29 C69 1.10(2) .
C69 C70 1.50(3) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
N30 C71 1.09(2) .
C71 C72 1.49(3) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
N31 C73 1.10(2) .
C73 C74 1.50(3) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
N32 C75 1.08(2) .
C75 C76 1.51(3) .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
P5 F27 1.47(2) .
P5 F25 1.48(2) .
P5 F26 1.49(2) .
P5 F26 1.49(2) 2_565
P5 F28 1.53(2) .
P5 F28 1.53(2) 2_565
