#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:16:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178776 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/30/4103071.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_4103071
loop_
_publ_author_name
'Neal P. Mankad'
'F. Dean Toste'
_publ_section_title
;
 C-C Coupling Reactivity of an Alkylgold(III) Fluoride Complex with
 Arylboronic Acids
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12859
_journal_page_last               12861
_journal_paper_doi               10.1021/ja106257n
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C59 H81 Au2 Cl9 F2 N4'
_chemical_formula_weight         1597.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.313(4)
_cell_angle_beta                 96.724(4)
_cell_angle_gamma                94.821(4)
_cell_formula_units_Z            2
_cell_length_a                   12.199(4)
_cell_length_b                   12.756(4)
_cell_length_c                   20.890(7)
_cell_measurement_reflns_used    8523
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      23.01
_cell_measurement_theta_min      2.70
_cell_volume                     3216.5(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43827
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         2.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.975
_exptl_absorpt_correction_T_max  0.7890
_exptl_absorpt_correction_T_min  0.6361
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_platon_squeeze_details
; 
The asymmetric unit contains two fluoride anions and three chloroform 
molecules that were treated collectively as a diffuse contribution to the 
overall scattering without specific atom positions by SQUEEZE/PLATON. 
;
_refine_diff_density_max         1.567
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.775
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         11668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.775
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0525P)²+31.3970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                7807
_reflns_number_total             11668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja106257n_si_001.cif
_cod_data_source_block           npm006p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3216.6(17)
_cod_database_code               4103071
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Au1 Au 0.96022(2) 0.38731(2) 0.468608(14) 0.02617(10) Uani 1 1 d .
Au2 Au 0.03857(2) 0.89266(2) 0.028426(15) 0.02774(10) Uani 1 1 d .
C1 C 0.9202(6) 0.3287(6) 0.3799(4) 0.0265(18) Uani 1 1 d .
C2 C 0.8389(7) 0.3082(6) 0.2793(4) 0.0305(19) Uani 1 1 d .
H2 H 0.7866 0.3121 0.2421 0.037 Uiso 1 1 calc R
C3 C 0.9318(7) 0.2573(6) 0.2840(3) 0.0283(18) Uani 1 1 d .
H3 H 0.9582 0.2195 0.2505 0.034 Uiso 1 1 calc R
C4 C 1.0722(7) 0.2136(6) 0.3758(4) 0.0302(19) Uani 1 1 d .
C5 C 1.0535(7) 0.1060(7) 0.3830(4) 0.033(2) Uani 1 1 d .
C6 C 1.1418(8) 0.0532(8) 0.4118(4) 0.045(2) Uani 1 1 d .
H6 H 1.1337 -0.0211 0.4159 0.055 Uiso 1 1 calc R
C7 C 1.2390(8) 0.1078(9) 0.4341(4) 0.049(3) Uani 1 1 d .
H7 H 1.2969 0.0714 0.4558 0.059 Uiso 1 1 calc R
C8 C 1.2555(8) 0.2134(8) 0.4261(4) 0.049(3) Uani 1 1 d .
H8 H 1.3252 0.2484 0.4421 0.059 Uiso 1 1 calc R
C9 C 1.1749(6) 0.2721(7) 0.3956(4) 0.0320(19) Uani 1 1 d .
C10 C 0.9441(8) 0.0439(6) 0.3593(4) 0.036(2) Uani 1 1 d .
H10 H 0.8896 0.0958 0.3450 0.043 Uiso 1 1 calc R
C11 C 0.9565(9) -0.0239(7) 0.3012(4) 0.055(3) Uani 1 1 d .
H11A H 1.0059 -0.0787 0.3142 0.083 Uiso 1 1 calc R
H11B H 0.9878 0.0199 0.2683 0.083 Uiso 1 1 calc R
H11C H 0.8837 -0.0569 0.2835 0.083 Uiso 1 1 calc R
C12 C 0.8969(8) -0.0221(7) 0.4110(4) 0.048(2) Uani 1 1 d .
H12A H 0.9399 -0.0831 0.4194 0.072 Uiso 1 1 calc R
H12B H 0.8195 -0.0463 0.3965 0.072 Uiso 1 1 calc R
H12C H 0.9005 0.0202 0.4506 0.072 Uiso 1 1 calc R
C13 C 1.1977(6) 0.3875(7) 0.3837(4) 0.036(2) Uani 1 1 d .
H13 H 1.1259 0.4172 0.3689 0.044 Uiso 1 1 calc R
C14 C 1.2711(7) 0.3992(7) 0.3302(4) 0.046(2) Uani 1 1 d .
H14A H 1.3414 0.3693 0.3437 0.069 Uiso 1 1 calc R
H14B H 1.2855 0.4740 0.3209 0.069 Uiso 1 1 calc R
H14C H 1.2340 0.3620 0.2914 0.069 Uiso 1 1 calc R
C15 C 1.2520(8) 0.4480(8) 0.4444(5) 0.054(3) Uani 1 1 d .
H15A H 1.2054 0.4360 0.4793 0.081 Uiso 1 1 calc R
H15B H 1.2602 0.5234 0.4353 0.081 Uiso 1 1 calc R
H15C H 1.3251 0.4234 0.4575 0.081 Uiso 1 1 calc R
C16 C 0.7389(6) 0.3984(7) 0.3611(4) 0.0310(19) Uani 1 1 d .
C17 C 0.7293(6) 0.5071(6) 0.3528(4) 0.0274(18) Uani 1 1 d .
C18 C 0.6388(7) 0.5458(7) 0.3772(4) 0.040(2) Uani 1 1 d .
H18 H 0.6284 0.6186 0.3736 0.048 Uiso 1 1 calc R
C19 C 0.5644(7) 0.4809(9) 0.4063(5) 0.051(3) Uani 1 1 d .
H19 H 0.5034 0.5098 0.4221 0.061 Uiso 1 1 calc R
C20 C 0.5757(8) 0.3783(9) 0.4129(5) 0.059(3) Uani 1 1 d .
H20 H 0.5245 0.3366 0.4350 0.071 Uiso 1 1 calc R
C21 C 0.6607(6) 0.3309(7) 0.3881(4) 0.038(2) Uani 1 1 d .
C22 C 0.8091(7) 0.5769(6) 0.3187(4) 0.035(2) Uani 1 1 d .
H22 H 0.8817 0.5452 0.3219 0.042 Uiso 1 1 calc R
C23 C 0.7628(7) 0.5813(7) 0.2476(4) 0.041(2) Uani 1 1 d .
H23A H 0.7512 0.5099 0.2292 0.062 Uiso 1 1 calc R
H23B H 0.8154 0.6237 0.2243 0.062 Uiso 1 1 calc R
H23C H 0.6920 0.6132 0.2439 0.062 Uiso 1 1 calc R
C24 C 0.8282(7) 0.6889(6) 0.3474(4) 0.043(2) Uani 1 1 d .
H24A H 0.7610 0.7255 0.3372 0.064 Uiso 1 1 calc R
H24B H 0.8899 0.7272 0.3290 0.064 Uiso 1 1 calc R
H24C H 0.8458 0.6855 0.3943 0.064 Uiso 1 1 calc R
C25 C 0.6655(7) 0.2119(7) 0.3883(5) 0.047(2) Uani 1 1 d .
H25 H 0.7444 0.1980 0.3862 0.056 Uiso 1 1 calc R
C26 C 0.5979(10) 0.1637(9) 0.3271(6) 0.081(4) Uani 1 1 d .
H26A H 0.5200 0.1774 0.3270 0.121 Uiso 1 1 calc R
H26B H 0.6039 0.0876 0.3262 0.121 Uiso 1 1 calc R
H26C H 0.6265 0.1953 0.2891 0.121 Uiso 1 1 calc R
C27 C 0.6314(10) 0.1623(10) 0.4489(6) 0.080(4) Uani 1 1 d .
H27A H 0.6710 0.2007 0.4865 0.121 Uiso 1 1 calc R
H27B H 0.6495 0.0888 0.4502 0.121 Uiso 1 1 calc R
H27C H 0.5514 0.1648 0.4493 0.121 Uiso 1 1 calc R
C28 C 0.9335(8) 0.2424(7) 0.5047(4) 0.046(2) Uani 1 1 d .
H28A H 0.8657 0.2069 0.4818 0.068 Uiso 1 1 calc R
H28B H 0.9255 0.2483 0.5507 0.068 Uiso 1 1 calc R
H28C H 0.9964 0.2016 0.4991 0.068 Uiso 1 1 calc R
C29 C 0.0844(6) 0.8419(6) 0.1159(3) 0.0273(18) Uani 1 1 d .
C30 C 0.1680(7) 0.8340(6) 0.2158(4) 0.0316(19) Uani 1 1 d .
H30 H 0.2204 0.8474 0.2529 0.038 Uiso 1 1 calc R
C31 C 0.0761(7) 0.7720(6) 0.2126(4) 0.0305(19) Uani 1 1 d .
H31 H 0.0509 0.7312 0.2468 0.037 Uiso 1 1 calc R
C32 C -0.0690(7) 0.7053(6) 0.1234(4) 0.0319(19) Uani 1 1 d .
C33 C -0.1725(7) 0.7443(7) 0.1046(4) 0.037(2) Uani 1 1 d .
C34 C -0.2567(7) 0.6723(8) 0.0764(4) 0.042(2) Uani 1 1 d .
H34 H -0.3264 0.6964 0.0609 0.050 Uiso 1 1 calc R
C35 C -0.2419(8) 0.5694(8) 0.0704(4) 0.049(3) Uani 1 1 d .
H35 H -0.3023 0.5220 0.0527 0.058 Uiso 1 1 calc R
C36 C -0.1401(7) 0.5314(7) 0.0896(4) 0.041(2) Uani 1 1 d .
H36 H -0.1307 0.4588 0.0840 0.049 Uiso 1 1 calc R
C37 C -0.0530(7) 0.5986(6) 0.1166(4) 0.0293(18) Uani 1 1 d .
C38 C -0.1976(8) 0.8572(7) 0.1140(5) 0.045(2) Uani 1 1 d .
H38 H -0.1257 0.8985 0.1288 0.054 Uiso 1 1 calc R
C39 C -0.2720(8) 0.8644(8) 0.1676(4) 0.049(2) Uani 1 1 d .
H39A H -0.3443 0.8264 0.1541 0.074 Uiso 1 1 calc R
H39B H -0.2820 0.9385 0.1761 0.074 Uiso 1 1 calc R
H39C H -0.2375 0.8331 0.2068 0.074 Uiso 1 1 calc R
C40 C -0.2464(8) 0.9071(8) 0.0528(5) 0.057(3) Uani 1 1 d .
H40A H -0.1980 0.8996 0.0190 0.086 Uiso 1 1 calc R
H40B H -0.2527 0.9820 0.0610 0.086 Uiso 1 1 calc R
H40C H -0.3200 0.8722 0.0388 0.086 Uiso 1 1 calc R
C41 C 0.0592(7) 0.5559(6) 0.1386(4) 0.034(2) Uani 1 1 d .
H41 H 0.1146 0.6170 0.1512 0.040 Uiso 1 1 calc R
C42 C 0.0502(9) 0.4866(8) 0.1977(4) 0.054(3) Uani 1 1 d .
H42A H 0.0281 0.5283 0.2329 0.081 Uiso 1 1 calc R
H42B H 0.1222 0.4599 0.2114 0.081 Uiso 1 1 calc R
H42C H -0.0054 0.4274 0.1867 0.081 Uiso 1 1 calc R
C43 C 0.1006(8) 0.4940(7) 0.0852(4) 0.045(2) Uani 1 1 d .
H43A H 0.0484 0.4325 0.0732 0.068 Uiso 1 1 calc R
H43B H 0.1736 0.4708 0.1004 0.068 Uiso 1 1 calc R
H43C H 0.1064 0.5388 0.0476 0.068 Uiso 1 1 calc R
C44 C 0.2696(6) 0.9368(7) 0.1346(4) 0.034(2) Uani 1 1 d .
C45 C 0.2885(7) 1.0426(6) 0.1495(4) 0.0329(19) Uani 1 1 d .
C46 C 0.3851(7) 1.0989(7) 0.1319(4) 0.038(2) Uani 1 1 d .
H46 H 0.3993 1.1722 0.1406 0.046 Uiso 1 1 calc R
C47 C 0.4579(8) 1.0446(8) 0.1018(5) 0.052(3) Uani 1 1 d .
H47 H 0.5237 1.0815 0.0907 0.063 Uiso 1 1 calc R
C48 C 0.4387(8) 0.9378(8) 0.0870(5) 0.052(3) Uani 1 1 d .
H48 H 0.4902 0.9030 0.0656 0.062 Uiso 1 1 calc R
C49 C 0.3441(7) 0.8824(7) 0.1037(4) 0.038(2) Uani 1 1 d .
C50 C 0.2095(7) 1.1020(6) 0.1843(4) 0.036(2) Uani 1 1 d .
H50 H 0.1366 1.0589 0.1806 0.043 Uiso 1 1 calc R
C51 C 0.2534(8) 1.1135(8) 0.2563(4) 0.048(3) Uani 1 1 d .
H51A H 0.2709 1.0447 0.2732 0.073 Uiso 1 1 calc R
H51B H 0.1968 1.1410 0.2798 0.073 Uiso 1 1 calc R
H51C H 0.3204 1.1623 0.2616 0.073 Uiso 1 1 calc R
C52 C 0.1894(8) 1.2105(7) 0.1557(5) 0.048(2) Uani 1 1 d .
H52A H 0.2598 1.2545 0.1588 0.072 Uiso 1 1 calc R
H52B H 0.1373 1.2443 0.1798 0.072 Uiso 1 1 calc R
H52C H 0.1585 1.2020 0.1104 0.072 Uiso 1 1 calc R
C53 C 0.3274(8) 0.7644(8) 0.0905(4) 0.047(2) Uani 1 1 d .
H53 H 0.2463 0.7434 0.0890 0.057 Uiso 1 1 calc R
C54 C 0.3852(9) 0.7061(8) 0.1447(5) 0.063(3) Uani 1 1 d .
H54A H 0.4655 0.7169 0.1437 0.095 Uiso 1 1 calc R
H54B H 0.3615 0.6309 0.1400 0.095 Uiso 1 1 calc R
H54C H 0.3664 0.7324 0.1859 0.095 Uiso 1 1 calc R
C55 C 0.3624(9) 0.7336(9) 0.0259(5) 0.070(3) Uani 1 1 d .
H55A H 0.4435 0.7408 0.0285 0.106 Uiso 1 1 calc R
H55B H 0.3314 0.7796 -0.0077 0.106 Uiso 1 1 calc R
H55C H 0.3351 0.6604 0.0153 0.106 Uiso 1 1 calc R
C56 C 0.0503(8) 0.7493(6) -0.0113(4) 0.045(2) Uani 1 1 d .
H56A H 0.0870 0.7045 0.0211 0.067 Uiso 1 1 calc R
H56B H 0.0937 0.7572 -0.0478 0.067 Uiso 1 1 calc R
H56C H -0.0240 0.7170 -0.0263 0.067 Uiso 1 1 calc R
F1 F 1.0110(4) 0.4531(4) 0.5562(2) 0.0489(13) Uani 1 1 d .
F2 F -0.0196(4) 0.9522(4) -0.0572(3) 0.0538(14) Uani 1 1 d .
N1 N 0.9818(5) 0.2704(4) 0.3471(3) 0.0204(13) Uani 1 1 d .
N2 N 0.8344(5) 0.3537(5) 0.3390(3) 0.0255(14) Uani 1 1 d .
N3 N 0.0218(5) 0.7764(5) 0.1502(3) 0.0267(15) Uani 1 1 d .
N4 N 0.1752(5) 0.8767(5) 0.1547(3) 0.0303(16) Uani 1 1 d .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Au1 C28 89.9(3) . .
C1 Au1 F1 175.6(3) . .
C28 Au1 F1 93.2(3) . .
C1 Au1 F1 97.7(2) . 2_766
C28 Au1 F1 172.2(3) . 2_766
F1 Au1 F1 79.3(2) . 2_766
C1 Au1 Au1 136.1(2) . 2_766
C28 Au1 Au1 133.9(2) . 2_766
F1 Au1 Au1 40.76(15) . 2_766
F1 Au1 Au1 38.51(13) 2_766 2_766
C29 Au2 F2 174.3(3) . .
C29 Au2 C56 91.7(3) . .
F2 Au2 C56 92.5(3) . .
C29 Au2 F2 95.9(3) . 2_575
F2 Au2 F2 79.9(2) . 2_575
C56 Au2 F2 172.4(3) . 2_575
C29 Au2 Au2 134.8(2) . 2_575
F2 Au2 Au2 40.92(15) . 2_575
C56 Au2 Au2 133.4(3) . 2_575
F2 Au2 Au2 39.01(14) 2_575 2_575
N2 C1 N1 107.5(6) . .
N2 C1 Au1 125.2(6) . .
N1 C1 Au1 126.6(5) . .
C3 C2 N2 106.7(6) . .
C3 C2 H2 126.6 . .
N2 C2 H2 126.6 . .
C2 C3 N1 107.1(7) . .
C2 C3 H3 126.4 . .
N1 C3 H3 126.4 . .
C5 C4 C9 123.9(7) . .
C5 C4 N1 118.3(7) . .
C9 C4 N1 117.7(7) . .
C4 C5 C6 117.2(8) . .
C4 C5 C10 123.3(7) . .
C6 C5 C10 119.5(8) . .
C7 C6 C5 120.1(9) . .
C7 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C6 C7 C8 121.5(9) . .
C6 C7 H7 119.3 . .
C8 C7 H7 119.3 . .
C7 C8 C9 122.7(9) . .
C7 C8 H8 118.6 . .
C9 C8 H8 118.6 . .
C8 C9 C4 114.4(8) . .
C8 C9 C13 121.6(7) . .
C4 C9 C13 124.0(7) . .
C12 C10 C11 110.5(7) . .
C12 C10 C5 113.2(7) . .
C11 C10 C5 110.6(8) . .
C12 C10 H10 107.4 . .
C11 C10 H10 107.4 . .
C5 C10 H10 107.4 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C9 C13 C14 108.1(7) . .
C9 C13 C15 112.3(8) . .
C14 C13 C15 110.7(7) . .
C9 C13 H13 108.6 . .
C14 C13 H13 108.6 . .
C15 C13 H13 108.6 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C21 C16 C17 123.6(7) . .
C21 C16 N2 118.4(7) . .
C17 C16 N2 118.0(7) . .
C18 C17 C16 115.3(7) . .
C18 C17 C22 121.8(8) . .
C16 C17 C22 123.0(7) . .
C19 C18 C17 121.4(9) . .
C19 C18 H18 119.3 . .
C17 C18 H18 119.3 . .
C20 C19 C18 121.6(9) . .
C20 C19 H19 119.2 . .
C18 C19 H19 119.2 . .
C19 C20 C21 121.6(9) . .
C19 C20 H20 119.2 . .
C21 C20 H20 119.2 . .
C20 C21 C16 116.2(8) . .
C20 C21 C25 121.6(8) . .
C16 C21 C25 122.2(8) . .
C17 C22 C23 108.4(7) . .
C17 C22 C24 112.7(7) . .
C23 C22 C24 109.5(7) . .
C17 C22 H22 108.7 . .
C23 C22 H22 108.7 . .
C24 C22 H22 108.7 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C27 C25 C21 113.0(9) . .
C27 C25 C26 112.7(9) . .
C21 C25 C26 109.4(8) . .
C27 C25 H25 107.1 . .
C21 C25 H25 107.1 . .
C26 C25 H25 107.1 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
Au1 C28 H28A 109.5 . .
Au1 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
Au1 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N4 C29 N3 107.7(6) . .
N4 C29 Au2 126.2(6) . .
N3 C29 Au2 125.5(5) . .
C31 C30 N4 107.8(7) . .
C31 C30 H30 126.1 . .
N4 C30 H30 126.1 . .
C30 C31 N3 107.9(7) . .
C30 C31 H31 126.0 . .
N3 C31 H31 126.0 . .
C37 C32 C33 121.6(7) . .
C37 C32 N3 119.2(7) . .
C33 C32 N3 119.2(7) . .
C34 C33 C32 116.7(8) . .
C34 C33 C38 118.8(8) . .
C32 C33 C38 124.5(8) . .
C35 C34 C33 121.8(8) . .
C35 C34 H34 119.1 . .
C33 C34 H34 119.1 . .
C34 C35 C36 121.2(8) . .
C34 C35 H35 119.4 . .
C36 C35 H35 119.4 . .
C37 C36 C35 119.9(9) . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C36 C37 C32 118.7(8) . .
C36 C37 C41 119.8(7) . .
C32 C37 C41 121.5(7) . .
C40 C38 C33 113.5(8) . .
C40 C38 C39 111.3(7) . .
C33 C38 C39 110.1(7) . .
C40 C38 H38 107.2 . .
C33 C38 H38 107.2 . .
C39 C38 H38 107.2 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C43 C41 C42 109.9(7) . .
C43 C41 C37 111.9(6) . .
C42 C41 C37 110.1(7) . .
C43 C41 H41 108.3 . .
C42 C41 H41 108.3 . .
C37 C41 H41 108.3 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C45 C44 C49 122.2(8) . .
C45 C44 N4 120.2(7) . .
C49 C44 N4 117.5(7) . .
C44 C45 C46 119.0(8) . .
C44 C45 C50 122.7(7) . .
C46 C45 C50 118.3(7) . .
C47 C46 C45 118.3(8) . .
C47 C46 H46 120.9 . .
C45 C46 H46 120.9 . .
C46 C47 C48 122.5(9) . .
C46 C47 H47 118.8 . .
C48 C47 H47 118.8 . .
C49 C48 C47 119.6(9) . .
C49 C48 H48 120.2 . .
C47 C48 H48 120.2 . .
C48 C49 C44 118.4(8) . .
C48 C49 C53 118.9(8) . .
C44 C49 C53 122.6(8) . .
C45 C50 C52 113.4(7) . .
C45 C50 C51 109.5(7) . .
C52 C50 C51 110.2(7) . .
C45 C50 H50 107.8 . .
C52 C50 H50 107.8 . .
C51 C50 H50 107.8 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C50 C52 H52A 109.5 . .
C50 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C50 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C54 C53 C49 110.6(7) . .
C54 C53 C55 111.4(8) . .
C49 C53 C55 112.7(9) . .
C54 C53 H53 107.3 . .
C49 C53 H53 107.3 . .
C55 C53 H53 107.3 . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C53 C55 H55A 109.5 . .
C53 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C53 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
Au2 C56 H56A 109.5 . .
Au2 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
Au2 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
Au1 F1 Au1 100.7(2) . 2_766
Au2 F2 Au2 100.1(2) . 2_575
C1 N1 C3 108.8(6) . .
C1 N1 C4 124.9(6) . .
C3 N1 C4 125.2(6) . .
C1 N2 C2 109.7(6) . .
C1 N2 C16 122.0(6) . .
C2 N2 C16 126.5(6) . .
C29 N3 C31 108.1(6) . .
C29 N3 C32 125.2(6) . .
C31 N3 C32 125.1(7) . .
C29 N4 C30 108.4(7) . .
C29 N4 C44 125.2(7) . .
C30 N4 C44 126.0(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1 1.987(7) .
Au1 C28 2.015(8) .
Au1 F1 2.016(5) .
Au1 F1 2.114(5) 2_766
Au1 Au1 3.1811(10) 2_766
Au2 C29 1.977(7) .
Au2 F2 2.022(5) .
Au2 C56 2.026(8) .
Au2 F2 2.104(5) 2_575
Au2 Au2 3.1626(10) 2_575
C1 N2 1.333(9) .
C1 N1 1.339(9) .
C2 C3 1.347(11) .
C2 N2 1.381(9) .
C2 H2 0.9500 .
C3 N1 1.390(8) .
C3 H3 0.9500 .
C4 C5 1.384(11) .
C4 C9 1.420(11) .
C4 N1 1.443(9) .
C5 C6 1.397(11) .
C5 C10 1.522(12) .
C6 C7 1.354(13) .
C6 H6 0.9500 .
C7 C8 1.360(13) .
C7 H7 0.9500 .
C8 C9 1.384(12) .
C8 H8 0.9500 .
C9 C13 1.502(12) .
C10 C12 1.511(12) .
C10 C11 1.516(11) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.511(12) .
C13 C15 1.534(10) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C21 1.401(11) .
C16 C17 1.411(11) .
C16 N2 1.459(9) .
C17 C18 1.394(11) .
C17 C22 1.507(11) .
C18 C19 1.374(13) .
C18 H18 0.9500 .
C19 C20 1.333(13) .
C19 H19 0.9500 .
C20 C21 1.391(13) .
C20 H20 0.9500 .
C21 C25 1.523(12) .
C22 C23 1.528(11) .
C22 C24 1.535(11) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C27 1.504(13) .
C25 C26 1.534(14) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 N4 1.336(9) .
C29 N3 1.348(10) .
C30 C31 1.312(11) .
C30 N4 1.399(10) .
C30 H30 0.9500 .
C31 N3 1.395(9) .
C31 H31 0.9500 .
C32 C37 1.399(11) .
C32 C33 1.411(11) .
C32 N3 1.430(10) .
C33 C34 1.393(12) .
C33 C38 1.514(12) .
C34 C35 1.346(13) .
C34 H34 0.9500 .
C35 C36 1.388(13) .
C35 H35 0.9500 .
C36 C37 1.374(11) .
C36 H36 0.9500 .
C37 C41 1.537(11) .
C38 C40 1.513(12) .
C38 C39 1.528(12) .
C38 H38 1.0000 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C43 1.522(11) .
C41 C42 1.531(12) .
C41 H41 1.0000 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C45 1.379(11) .
C44 C49 1.400(11) .
C44 N4 1.435(10) .
C45 C46 1.414(11) .
C45 C50 1.520(11) .
C46 C47 1.376(12) .
C46 H46 0.9500 .
C47 C48 1.389(13) .
C47 H47 0.9500 .
C48 C49 1.383(12) .
C48 H48 0.9500 .
C49 C53 1.520(12) .
C50 C52 1.537(11) .
C50 C51 1.537(11) .
C50 H50 1.0000 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 C54 1.497(13) .
C53 C55 1.523(13) .
C53 H53 1.0000 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
F1 Au1 2.114(5) 2_766
F2 Au2 2.104(5) 2_575
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 0.500 0.500 1.000 804 354 ' '
