#------------------------------------------------------------------------------
#$Date: 2021-09-21 15:58:50 +0300 (Tue, 21 Sep 2021) $
#$Revision: 269227 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/66/4066620.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_4066620
loop_
_publ_author_name
'Pažický, Marek'
'Loos, Annette'
'Ferreira, Maria João'
'Serra, Daniel'
'Vinokurov, Nikolai'
'Rominger, Frank'
'Jäkel, Christoph'
'Hashmi, A. Stephen K.'
'Limbach, Michael'
_publ_section_title
;
 Synthesis, Reactivity, and Electrochemical Studies of Gold(I) and
 Gold(III) Complexes Supported by N-Heterocyclic Carbenes and Their
 Application in Catalysis
;
_journal_coden_ASTM              ORGND7
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4448
_journal_page_last               4458
_journal_paper_doi               10.1021/om1005484
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C27 H24 Au F5 N2'
_chemical_formula_weight         668.45
_chemical_name_common            'in manuscript 3b'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.391(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   29.524(3)
_cell_length_b                   13.0862(11)
_cell_length_c                   23.590(2)
_cell_measurement_reflns_used    5212
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.21
_cell_volume                     7861.8(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            40996
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    5.666
_exptl_absorpt_correction_T_max  0.6599
_exptl_absorpt_correction_T_min  0.2349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.437
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         9776
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0460P)²+3.2530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                7933
_reflns_number_total             9776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1005484_si_002.cif
_cod_data_source_block           pa16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

 Updated bibliographic information.

 Antanas Vaitkus,
 2021-09-21
;
_cod_original_cell_volume        7861.6(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4066620
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.175623(6) 0.224729(13) 0.650702(7) 0.04552(6) Uani 1 1 d . . .
C1 C 0.21271(16) 0.0943(3) 0.69304(19) 0.0448(9) Uani 1 1 d . . .
N2 N 0.22274(13) 0.0588(3) 0.75236(16) 0.0451(8) Uani 1 1 d . . .
C3 C 0.24625(18) -0.0362(4) 0.7652(2) 0.0560(11) Uani 1 1 d . . .
H3 H 0.2567 -0.0767 0.8033 0.067 Uiso 1 1 calc R . .
C4 C 0.25145(19) -0.0600(4) 0.7137(2) 0.0572(12) Uani 1 1 d . . .
H4 H 0.2668 -0.1204 0.7085 0.069 Uiso 1 1 calc R . .
N5 N 0.23028(14) 0.0194(3) 0.66967(17) 0.0486(8) Uani 1 1 d . . .
C11 C 0.21088(17) 0.1173(3) 0.79512(19) 0.0479(10) Uani 1 1 d . . .
C12 C 0.25188(19) 0.1696(4) 0.8468(2) 0.0535(11) Uani 1 1 d . . .
C13 C 0.2399(2) 0.2277(4) 0.8865(3) 0.0665(14) Uani 1 1 d . . .
H13 H 0.2672 0.2638 0.9225 0.080 Uiso 1 1 calc R . .
C14 C 0.1889(3) 0.2348(4) 0.8751(3) 0.0698(15) Uani 1 1 d . . .
C15 C 0.1502(2) 0.1785(4) 0.8235(2) 0.0642(13) Uani 1 1 d . . .
H15 H 0.1155 0.1808 0.8165 0.077 Uiso 1 1 calc R . .
C16 C 0.15919(18) 0.1199(4) 0.7823(2) 0.0530(11) Uani 1 1 d . . .
C17 C 0.3064(2) 0.1663(5) 0.8580(3) 0.0747(15) Uani 1 1 d . . .
H17A H 0.3306 0.1995 0.8999 0.112 Uiso 1 1 calc R . .
H17B H 0.3075 0.2021 0.8222 0.112 Uiso 1 1 calc R . .
H17C H 0.3171 0.0950 0.8592 0.112 Uiso 1 1 calc R . .
C18 C 0.1761(3) 0.3011(6) 0.9174(4) 0.106(2) Uani 1 1 d . . .
H18A H 0.1519 0.2647 0.9273 0.159 Uiso 1 1 calc R . .
H18B H 0.1596 0.3646 0.8940 0.159 Uiso 1 1 calc R . .
H18C H 0.2085 0.3173 0.9585 0.159 Uiso 1 1 calc R . .
C19 C 0.1162(2) 0.0595(5) 0.7264(3) 0.0768(17) Uani 1 1 d . . .
H19A H 0.0896 0.0402 0.7377 0.115 Uiso 1 1 calc R . .
H19B H 0.1311 -0.0022 0.7188 0.115 Uiso 1 1 calc R . .
H19C H 0.0999 0.1014 0.6865 0.115 Uiso 1 1 calc R . .
C21 C 0.22799(18) 0.0253(4) 0.6071(2) 0.0507(10) Uani 1 1 d . . .
C22 C 0.2690(2) 0.0724(5) 0.6052(3) 0.0691(15) Uani 1 1 d . . .
C23 C 0.2651(2) 0.0815(5) 0.5437(3) 0.0739(16) Uani 1 1 d . . .
H23 H 0.2927 0.1138 0.5409 0.089 Uiso 1 1 calc R . .
C24 C 0.2227(2) 0.0451(4) 0.4879(2) 0.0661(14) Uani 1 1 d . . .
C25 C 0.1831(2) -0.0031(4) 0.4924(2) 0.0626(12) Uani 1 1 d . . .
H25 H 0.1538 -0.0297 0.4537 0.075 Uiso 1 1 calc R . .
C26 C 0.18471(18) -0.0138(4) 0.5518(2) 0.0521(10) Uani 1 1 d . . .
C27 C 0.3153(2) 0.1156(6) 0.6660(3) 0.102(3) Uani 1 1 d . . .
H27A H 0.3032 0.1681 0.6850 0.154 Uiso 1 1 calc R . .
H27B H 0.3400 0.1460 0.6546 0.154 Uiso 1 1 calc R . .
H27C H 0.3329 0.0607 0.6982 0.154 Uiso 1 1 calc R . .
C28 C 0.2194(3) 0.0600(5) 0.4214(3) 0.090(2) Uani 1 1 d . . .
H28A H 0.2472 0.0205 0.4205 0.134 Uiso 1 1 calc R . .
H28B H 0.2237 0.1326 0.4150 0.134 Uiso 1 1 calc R . .
H28C H 0.1851 0.0365 0.3861 0.134 Uiso 1 1 calc R . .
C29 C 0.1397(2) -0.0615(4) 0.5551(3) 0.0711(15) Uani 1 1 d . . .
H29A H 0.1519 -0.1229 0.5827 0.107 Uiso 1 1 calc R . .
H29B H 0.1118 -0.0801 0.5108 0.107 Uiso 1 1 calc R . .
H29C H 0.1259 -0.0125 0.5742 0.107 Uiso 1 1 calc R . .
C31 C 0.13410(18) 0.3541(4) 0.6079(2) 0.0537(11) Uani 1 1 d . . .
C32 C 0.1034(2) 0.4025(4) 0.6284(3) 0.0691(14) Uani 1 1 d . . .
C33 C 0.0718(2) 0.4861(5) 0.5957(4) 0.0834(18) Uani 1 1 d . . .
C34 C 0.0709(3) 0.5238(5) 0.5415(4) 0.091(2) Uani 1 1 d . . .
C35 C 0.1005(3) 0.4796(5) 0.5185(3) 0.0818(17) Uani 1 1 d . . .
C36 C 0.1314(2) 0.3964(4) 0.5527(2) 0.0638(13) Uani 1 1 d . . .
F32 F 0.10281(13) 0.3673(2) 0.68785(16) 0.0757(8) Uani 1 1 d . . .
F33 F 0.04116(18) 0.5318(3) 0.6155(3) 0.1245(15) Uani 1 1 d . . .
F34 F 0.04066(18) 0.6066(3) 0.5089(2) 0.1349(17) Uani 1 1 d . . .
F35 F 0.09927(18) 0.5179(3) 0.4633(2) 0.1166(14) Uani 1 1 d . . .
F36 F 0.16025(14) 0.3547(3) 0.52833(17) 0.0901(10) Uani 1 1 d . . .
Au2 Au 0.0000 1.046785(15) 0.2500 0.03999(7) Uani 1 2 d S . .
C41 C 0.0000 1.1993(4) 0.2500 0.0381(12) Uani 1 2 d S . .
N42 N 0.00240(16) 1.2625(2) 0.29657(17) 0.0458(8) Uani 1 1 d . . .
C43 C 0.0013(2) 1.3632(3) 0.2787(2) 0.0634(14) Uani 1 1 d . . .
H43 H 0.0022 1.4216 0.3032 0.076 Uiso 1 1 calc R . .
C51 C 0.00704(17) 1.2276(3) 0.35738(19) 0.0401(9) Uani 1 1 d . A .
C52 C 0.05713(18) 1.2084(3) 0.4100(2) 0.0503(10) Uani 1 1 d . . .
C53 C 0.06113(19) 1.1769(4) 0.4686(2) 0.0536(11) Uani 1 1 d . A .
H53 H 0.0948 1.1623 0.5052 0.064 Uiso 1 1 calc R . .
C54 C 0.01743(18) 1.1662(3) 0.4751(2) 0.0500(10) Uani 1 1 d . . .
C55 C -0.03159(18) 1.1847(4) 0.4206(2) 0.0533(11) Uani 1 1 d . A .
H55 H -0.0619 1.1761 0.4244 0.064 Uiso 1 1 calc R . .
C56 C -0.03779(18) 1.2151(3) 0.3616(2) 0.0479(10) Uani 1 1 d . . .
C57 C 0.1050(2) 1.2195(5) 0.4026(3) 0.0814(18) Uani 1 1 d . A .
H57A H 0.1038 1.1677 0.3718 0.122 Uiso 1 1 calc R . .
H57B H 0.1368 1.2101 0.4455 0.122 Uiso 1 1 calc R . .
H57C H 0.1052 1.2877 0.3856 0.122 Uiso 1 1 calc R . .
C58 C 0.0236(2) 1.1363(5) 0.5406(2) 0.0719(15) Uani 1 1 d . A .
H58A H 0.0606 1.1426 0.5751 0.108 Uiso 1 1 calc R . .
H58B H 0.0121 1.0654 0.5385 0.108 Uiso 1 1 calc R . .
H58C H 0.0022 1.1815 0.5507 0.108 Uiso 1 1 calc R . .
C59 C -0.0915(2) 1.2358(5) 0.3036(3) 0.0771(17) Uani 1 1 d . A .
H59A H -0.1183 1.2089 0.3125 0.116 Uiso 1 1 calc R . .
H59B H -0.0948 1.2022 0.2645 0.116 Uiso 1 1 calc R . .
H59C H -0.0963 1.3096 0.2960 0.116 Uiso 1 1 calc R . .
C61 C 0.0072(6) 0.8917(2) 0.2615(5) 0.054(3) Uani 0.50 1 d PGU A -1
C62 C 0.0256(5) 0.8478(3) 0.3230(4) 0.078(4) Uani 0.50 1 d PGU A -1
C63 C 0.0286(3) 0.7421(3) 0.3298(4) 0.131(5) Uani 0.50 1 d PGU A -1
C64 C 0.0131(4) 0.6803(2) 0.2751(4) 0.150(6) Uani 0.50 1 d PGU A -1
C65 C -0.0053(4) 0.7241(3) 0.2136(4) 0.139(6) Uani 0.50 1 d PGU A -1
C66 C -0.0082(5) 0.8298(3) 0.2068(4) 0.087(4) Uani 0.50 1 d PGU A -1
F62 F 0.0394(6) 0.9038(5) 0.3709(5) 0.096(4) Uani 0.50 1 d PGU A -1
F63 F 0.0429(4) 0.7026(5) 0.3848(4) 0.202(7) Uani 0.50 1 d PGU A -1
F64 F 0.0202(5) 0.5821(2) 0.2860(5) 0.248(10) Uani 0.50 1 d PGU A -1
F65 F -0.0230(4) 0.6545(5) 0.1554(4) 0.177(6) Uani 0.50 1 d PGU A -1
F66 F -0.0301(7) 0.8657(5) 0.1419(4) 0.106(3) Uani 0.50 1 d PGU A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 C31 176.52(17) . .
N5 C1 N2 104.1(4) . .
N5 C1 Au1 129.9(3) . .
N2 C1 Au1 125.8(3) . .
C1 N2 C3 111.0(4) . .
C1 N2 C11 122.3(4) . .
C3 N2 C11 126.7(3) . .
C4 C3 N2 106.7(4) . .
C4 C3 H3 126.7 . .
N2 C3 H3 126.7 . .
C3 C4 N5 107.0(4) . .
C3 C4 H4 126.5 . .
N5 C4 H4 126.5 . .
C1 N5 C4 111.2(4) . .
C1 N5 C21 123.3(4) . .
C4 N5 C21 125.5(4) . .
C12 C11 C16 123.4(4) . .
C12 C11 N2 117.6(4) . .
C16 C11 N2 119.0(4) . .
C13 C12 C11 117.2(5) . .
C13 C12 C17 121.2(5) . .
C11 C12 C17 121.6(4) . .
C12 C13 C14 121.8(5) . .
C12 C13 H13 119.1 . .
C14 C13 H13 119.1 . .
C15 C14 C13 117.7(5) . .
C15 C14 C18 121.1(6) . .
C13 C14 C18 121.2(6) . .
C16 C15 C14 123.5(5) . .
C16 C15 H15 118.2 . .
C14 C15 H15 118.2 . .
C15 C16 C11 116.3(4) . .
C15 C16 C19 122.3(5) . .
C11 C16 C19 121.4(4) . .
C12 C17 H17A 109.5 . .
C12 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C12 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C14 C18 H18A 109.5 . .
C14 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C14 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C22 C21 C26 122.9(4) . .
C22 C21 N5 118.0(4) . .
C26 C21 N5 119.1(4) . .
C21 C22 C23 117.3(5) . .
C21 C22 C27 121.7(4) . .
C23 C22 C27 121.0(5) . .
C24 C23 C22 121.7(5) . .
C24 C23 H23 119.2 . .
C22 C23 H23 119.2 . .
C23 C24 C25 119.0(4) . .
C23 C24 C28 119.8(5) . .
C25 C24 C28 121.3(5) . .
C24 C25 C26 121.9(5) . .
C24 C25 H25 119.1 . .
C26 C25 H25 119.1 . .
C21 C26 C25 117.4(4) . .
C21 C26 C29 121.6(4) . .
C25 C26 C29 121.0(4) . .
C22 C27 H27A 109.5 . .
C22 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C22 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C24 C28 H28A 109.5 . .
C24 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C24 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C32 C31 C36 114.4(5) . .
C32 C31 Au1 123.2(4) . .
C36 C31 Au1 122.3(4) . .
C31 C32 C33 122.9(6) . .
C31 C32 F32 120.9(5) . .
C33 C32 F32 116.2(5) . .
F33 C33 C34 117.9(6) . .
F33 C33 C32 122.4(7) . .
C34 C33 C32 119.7(6) . .
C33 C34 F34 120.8(7) . .
C33 C34 C35 120.5(6) . .
F34 C34 C35 118.7(7) . .
C34 C35 F35 120.2(6) . .
C34 C35 C36 117.8(6) . .
F35 C35 C36 122.0(6) . .
F36 C36 C31 119.3(5) . .
F36 C36 C35 116.0(5) . .
C31 C36 C35 124.7(6) . .
C41 Au2 C61 173.1(3) . 2
C41 Au2 C61 173.1(3) . .
C61 Au2 C61 13.8(6) 2 .
N42 C41 N42 104.3(5) . 2
N42 C41 Au2 127.8(2) . .
N42 C41 Au2 127.8(2) 2 .
C41 N42 C43 110.7(3) . .
C41 N42 C51 123.7(3) . .
C43 N42 C51 125.5(3) . .
C43 C43 N42 107.1(2) 2 .
C43 C43 H43 126.5 2 .
N42 C43 H43 126.5 . .
C56 C51 C52 122.5(4) . .
C56 C51 N42 119.6(4) . .
C52 C51 N42 117.8(4) . .
C53 C52 C51 117.2(4) . .
C53 C52 C57 121.9(4) . .
C51 C52 C57 120.9(4) . .
C54 C53 C52 121.8(4) . .
C54 C53 H53 119.1 . .
C52 C53 H53 119.1 . .
C53 C54 C55 118.4(4) . .
C53 C54 C58 120.2(4) . .
C55 C54 C58 121.4(4) . .
C56 C55 C54 122.2(4) . .
C56 C55 H55 118.9 . .
C54 C55 H55 118.9 . .
C55 C56 C51 117.8(4) . .
C55 C56 C59 121.0(5) . .
C51 C56 C59 121.2(4) . .
C52 C57 H57A 109.5 . .
C52 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C52 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C54 C58 H58A 109.5 . .
C54 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C54 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C56 C59 H59A 109.5 . .
C56 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C56 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C62 C61 C66 120.0 . .
C62 C61 Au2 120.5(3) . .
C66 C61 Au2 119.5(3) . .
F62 C62 C63 120.9 . .
F62 C62 C61 119.1 . .
C63 C62 C61 120.0 . .
F63 C63 C64 120.0 . .
F63 C63 C62 119.9 . .
C64 C63 C62 120.0 . .
F64 C64 C63 116.5 . .
F64 C64 C65 123.4 . .
C63 C64 C65 120.0 . .
C66 C65 C64 120.0 . .
C66 C65 F65 121.6 . .
C64 C65 F65 118.3 . .
C65 C66 C61 120.0 . .
C65 C66 F66 115.2 . .
C61 C66 F66 124.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1 2.001(4) .
Au1 C31 2.034(5) .
C1 N5 1.350(6) .
C1 N2 1.358(5) .
N2 C3 1.380(6) .
N2 C11 1.444(5) .
C3 C4 1.336(6) .
C3 H3 0.9500 .
C4 N5 1.376(6) .
C4 H4 0.9500 .
N5 C21 1.445(5) .
C11 C12 1.388(6) .
C11 C16 1.398(6) .
C12 C13 1.385(7) .
C12 C17 1.495(7) .
C13 C14 1.393(8) .
C13 H13 0.9500 .
C14 C15 1.385(8) .
C14 C18 1.508(8) .
C15 C16 1.368(7) .
C15 H15 0.9500 .
C16 C19 1.509(7) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C21 C22 1.380(6) .
C21 C26 1.382(6) .
C22 C23 1.400(7) .
C22 C27 1.504(7) .
C23 C24 1.364(7) .
C23 H23 0.9500 .
C24 C25 1.381(7) .
C24 C28 1.534(7) .
C25 C26 1.385(6) .
C25 H25 0.9500 .
C26 C29 1.507(6) .
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 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C31 C32 1.377(7) .
C31 C36 1.381(7) .
C32 C33 1.391(8) .
C32 F32 1.485(6) .
C33 F33 1.349(7) .
C33 C34 1.359(10) .
C34 F34 1.366(7) .
C34 C35 1.367(10) .
C35 F35 1.378(7) .
C35 C36 1.386(8) .
C36 F36 1.359(6) .
Au2 C41 1.996(5) .
Au2 C61 2.045(3) 2
Au2 C61 2.045(3) .
C41 N42 1.348(4) .
C41 N42 1.348(5) 2
N42 C43 1.380(5) .
N42 C51 1.444(5) .
C43 C43 1.319(9) 2
C43 H43 0.9500 .
C51 C56 1.387(6) .
C51 C52 1.390(6) .
C52 C53 1.390(6) .
C52 C57 1.515(7) .
C53 C54 1.381(6) .
C53 H53 0.9500 .
C54 C55 1.387(6) .
C54 C58 1.515(6) .
C55 C56 1.367(6) .
C55 H55 0.9500 .
C56 C59 1.505(7) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C61 C62 1.3900 .
C61 C66 1.3900 .
C62 F62 1.2299 .
C62 C63 1.3900 .
C63 F63 1.2554 .
C63 C64 1.3900 .
C64 F64 1.3056 .
C64 C65 1.3900 .
C65 C66 1.3900 .
C65 F65 1.5042 .
C66 F66 1.4085 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C31 Au1 C1 N5 117(3) . .
C31 Au1 C1 N2 -59(3) . .
N5 C1 N2 C3 0.2(5) . .
Au1 C1 N2 C3 176.5(3) . .
N5 C1 N2 C11 178.6(4) . .
Au1 C1 N2 C11 -5.1(6) . .
C1 N2 C3 C4 0.5(5) . .
C11 N2 C3 C4 -177.7(4) . .
N2 C3 C4 N5 -1.1(5) . .
N2 C1 N5 C4 -0.9(5) . .
Au1 C1 N5 C4 -177.0(3) . .
N2 C1 N5 C21 -179.3(4) . .
Au1 C1 N5 C21 4.6(6) . .
C3 C4 N5 C1 1.3(5) . .
C3 C4 N5 C21 179.6(4) . .
C1 N2 C11 C12 -99.7(5) . .
C3 N2 C11 C12 78.4(6) . .
C1 N2 C11 C16 79.4(5) . .
C3 N2 C11 C16 -102.5(5) . .
C16 C11 C12 C13 -0.7(7) . .
N2 C11 C12 C13 178.3(4) . .
C16 C11 C12 C17 -178.8(5) . .
N2 C11 C12 C17 0.2(6) . .
C11 C12 C13 C14 -0.7(7) . .
C17 C12 C13 C14 177.4(5) . .
C12 C13 C14 C15 2.2(8) . .
C12 C13 C14 C18 -178.0(5) . .
C13 C14 C15 C16 -2.4(8) . .
C18 C14 C15 C16 177.7(6) . .
C14 C15 C16 C11 1.1(8) . .
C14 C15 C16 C19 -179.9(5) . .
C12 C11 C16 C15 0.5(7) . .
N2 C11 C16 C15 -178.5(4) . .
C12 C11 C16 C19 -178.5(5) . .
N2 C11 C16 C19 2.5(7) . .
C1 N5 C21 C22 86.6(6) . .
C4 N5 C21 C22 -91.5(6) . .
C1 N5 C21 C26 -91.9(5) . .
C4 N5 C21 C26 90.0(6) . .
C26 C21 C22 C23 1.2(9) . .
N5 C21 C22 C23 -177.3(5) . .
C26 C21 C22 C27 179.2(6) . .
N5 C21 C22 C27 0.8(9) . .
C21 C22 C23 C24 -0.2(10) . .
C27 C22 C23 C24 -178.3(6) . .
C22 C23 C24 C25 -0.9(10) . .
C22 C23 C24 C28 178.0(6) . .
C23 C24 C25 C26 1.3(9) . .
C28 C24 C25 C26 -177.6(5) . .
C22 C21 C26 C25 -0.8(8) . .
N5 C21 C26 C25 177.6(4) . .
C22 C21 C26 C29 -177.8(5) . .
N5 C21 C26 C29 0.6(7) . .
C24 C25 C26 C21 -0.4(8) . .
C24 C25 C26 C29 176.6(5) . .
C1 Au1 C31 C32 42(3) . .
C1 Au1 C31 C36 -134(3) . .
C36 C31 C32 C33 0.8(8) . .
Au1 C31 C32 C33 -174.7(4) . .
C36 C31 C32 F32 -178.8(4) . .
Au1 C31 C32 F32 5.7(7) . .
C31 C32 C33 F33 178.8(5) . .
F32 C32 C33 F33 -1.6(8) . .
C31 C32 C33 C34 -0.8(9) . .
F32 C32 C33 C34 178.8(5) . .
F33 C33 C34 F34 1.1(10) . .
C32 C33 C34 F34 -179.3(5) . .
F33 C33 C34 C35 -178.9(6) . .
C32 C33 C34 C35 0.7(10) . .
C33 C34 C35 F35 179.7(6) . .
F34 C34 C35 F35 -0.4(10) . .
C33 C34 C35 C36 -0.7(10) . .
F34 C34 C35 C36 179.3(5) . .
C32 C31 C36 F36 179.9(5) . .
Au1 C31 C36 F36 -4.7(7) . .
C32 C31 C36 C35 -0.8(8) . .
Au1 C31 C36 C35 174.7(5) . .
C34 C35 C36 F36 -179.9(6) . .
F35 C35 C36 F36 -0.2(8) . .
C34 C35 C36 C31 0.7(9) . .
F35 C35 C36 C31 -179.6(5) . .
C61 Au2 C41 N42 135(4) 2 .
C61 Au2 C41 N42 -45(4) . .
C61 Au2 C41 N42 -45(4) 2 2
C61 Au2 C41 N42 135(4) . 2
N42 C41 N42 C43 0.2(3) 2 .
Au2 C41 N42 C43 -179.8(3) . .
N42 C41 N42 C51 -178.1(5) 2 .
Au2 C41 N42 C51 1.9(5) . .
C41 N42 C43 C43 -0.6(8) . 2
C51 N42 C43 C43 177.7(5) . 2
C41 N42 C51 C56 -94.3(5) . .
C43 N42 C51 C56 87.7(6) . .
C41 N42 C51 C52 86.2(5) . .
C43 N42 C51 C52 -91.9(6) . .
C56 C51 C52 C53 -0.9(6) . .
N42 C51 C52 C53 178.7(4) . .
C56 C51 C52 C57 177.9(5) . .
N42 C51 C52 C57 -2.6(6) . .
C51 C52 C53 C54 -0.9(7) . .
C57 C52 C53 C54 -179.6(5) . .
C52 C53 C54 C55 2.0(7) . .
C52 C53 C54 C58 -177.3(5) . .
C53 C54 C55 C56 -1.4(7) . .
C58 C54 C55 C56 177.8(5) . .
C54 C55 C56 C51 -0.2(7) . .
C54 C55 C56 C59 -179.3(5) . .
C52 C51 C56 C55 1.4(6) . .
N42 C51 C56 C55 -178.2(4) . .
C52 C51 C56 C59 -179.5(4) . .
N42 C51 C56 C59 0.9(6) . .
C41 Au2 C61 C62 28(4) . .
C61 Au2 C61 C62 -152(4) 2 .
C41 Au2 C61 C66 -154(3) . .
C61 Au2 C61 C66 26(3) 2 .
C66 C61 C62 F62 179.6 . .
Au2 C61 C62 F62 -2.7(9) . .
C66 C61 C62 C63 0.0 . .
Au2 C61 C62 C63 177.7(9) . .
F62 C62 C63 F63 3.7 . .
C61 C62 C63 F63 -176.8 . .
F62 C62 C63 C64 -179.5 . .
C61 C62 C63 C64 0.0 . .
F63 C63 C64 F64 -7.5 . .
C62 C63 C64 F64 175.7 . .
F63 C63 C64 C65 176.8 . .
C62 C63 C64 C65 0.0 . .
F64 C64 C65 C66 -175.4 . .
C63 C64 C65 C66 0.0 . .
F64 C64 C65 F65 6.3 . .
C63 C64 C65 F65 -178.3 . .
C64 C65 C66 C61 0.0 . .
F65 C65 C66 C61 178.3 . .
C64 C65 C66 F66 -176.7 . .
F65 C65 C66 F66 1.5 . .
C62 C61 C66 C65 0.0 . .
Au2 C61 C66 C65 -177.7(9) . .
C62 C61 C66 F66 176.4 . .
Au2 C61 C66 F66 -1.4(9) . .
