#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/24/4082414.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_4082414
loop_
_publ_author_name
'González-Gallardo, Sandra'
'Kuzu, Istemi'
'Oña-Burgos, Pascual'
'Wolfer, Tanja'
'Wang, Cong'
'Klinkhammer, Karl W.'
'Klopper, Wim'
'Bräse, Stefan'
'Breher, Frank'
_publ_section_title
;
 Coinage Metal Complexes of Tris(pyrazolyl)methanide-Based Redox-Active
 Metalloligands
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              941
_journal_paper_doi               10.1021/om4010498
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C25 H17 Au F6 N6 Ru, 1.5(C7H8)'
_chemical_formula_sum            'C35.5 H29 Au F6 N6 Ru'
_chemical_formula_weight         951.68
_chemical_name_systematic
; 
 CpRu(Tpmd)AuCCPhF
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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            8
_cell_length_a                   12.970(3)
_cell_length_b                   25.031(5)
_cell_length_c                   23.110(5)
_cell_measurement_reflns_used    102998
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.76
_cell_volume                     7503(3)
_computing_cell_refinement       'CrysAlis Red'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis Red'
_computing_molecular_graphics    'Ortep 32'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe Stadi with CCD detector'
_diffrn_measurement_method       'omega 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  0.1238
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            102998
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    4.371
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shaped crystal'
_exptl_crystal_F_000             3688
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.061
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7361
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0845P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                5995
_reflns_number_total             7361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4010498_si_003.cif
_cod_data_source_block           compound_10a
_cod_original_sg_symbol_H-M      Pbcn
_cod_original_formula_sum        'C35.50 H29 Au F6 N6 Ru'
_cod_database_code               4082414
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.225884(16) 0.662651(8) 0.551056(9) 0.04069(10) Uani 1 1 d . . .
Ru1 Ru 0.31703(3) 0.852604(16) 0.459297(16) 0.03546(11) Uani 1 1 d . . .
N1 N 0.2746(3) 0.73369(17) 0.45209(16) 0.0324(9) Uani 1 1 d . . .
C1 C 0.2593(3) 0.73724(19) 0.5149(2) 0.0324(9) Uani 1 1 d . . .
F1 F -0.1432(3) 0.4224(2) 0.6112(2) 0.0957(15) Uani 1 1 d . . .
N2 N 0.3027(3) 0.77715(17) 0.42083(17) 0.0353(8) Uani 1 1 d . . .
C2 C 0.1966(4) 0.5918(2) 0.5846(3) 0.0502(13) Uani 1 1 d . . .
F2 F -0.1383(4) 0.4562(2) 0.6951(3) 0.1009(17) Uani 1 1 d . . .
N3 N 0.1775(3) 0.77554(15) 0.52443(16) 0.0331(8) Uani 1 1 d . . .
C3 C 0.1779(4) 0.5479(2) 0.6034(3) 0.0501(13) Uani 1 1 d . . .
F3 F -0.1098(3) 0.37352(17) 0.6827(2) 0.0858(14) Uani 1 1 d . . .
N4 N 0.1855(3) 0.82660(16) 0.50420(18) 0.0378(8) Uani 1 1 d . . .
F4 F 0.3700(3) 0.38128(17) 0.6584(2) 0.0787(11) Uani 1 1 d . . .
N5 N 0.3551(3) 0.75910(16) 0.53940(16) 0.0331(8) Uani 1 1 d . . .
F5 F 0.2586(4) 0.32163(18) 0.6474(2) 0.0865(14) Uani 1 1 d . . .
N6 N 0.3936(3) 0.80702(16) 0.52231(16) 0.0347(8) Uani 1 1 d . . .
F6 F 0.2790(5) 0.3582(3) 0.7297(2) 0.112(2) Uani 1 1 d . . .
C10 C 0.2667(4) 0.6899(2) 0.4180(2) 0.0365(10) Uani 1 1 d . . .
H10 H 0.2474 0.6550 0.4301 0.044 Uiso 1 1 calc R . .
C11 C 0.2918(4) 0.7053(2) 0.3626(2) 0.0464(13) Uani 1 1 d . . .
H11 H 0.2939 0.6834 0.3290 0.056 Uiso 1 1 calc R . .
C12 C 0.3134(4) 0.7595(2) 0.3664(2) 0.0421(11) Uani 1 1 d . . .
H12 H 0.3331 0.7813 0.3346 0.050 Uiso 1 1 calc R . .
C20 C 0.0870(4) 0.7685(2) 0.5521(2) 0.0421(12) Uani 1 1 d . . .
H20 H 0.0639 0.7365 0.5698 0.051 Uiso 1 1 calc R . .
C21 C 0.0341(4) 0.8162(3) 0.5502(2) 0.0467(13) Uani 1 1 d . . .
H21 H -0.0318 0.8237 0.5663 0.056 Uiso 1 1 calc R . .
C22 C 0.0981(4) 0.8513(2) 0.5197(2) 0.0457(12) Uani 1 1 d . . .
H22 H 0.0818 0.8875 0.5111 0.055 Uiso 1 1 calc R . .
C30 C 0.4192(4) 0.7364(2) 0.5783(2) 0.0427(11) Uani 1 1 d . . .
H30 H 0.4099 0.7027 0.5964 0.051 Uiso 1 1 calc R . .
C31 C 0.4995(4) 0.7705(2) 0.5868(2) 0.0499(13) Uani 1 1 d . . .
H31 H 0.5564 0.7656 0.6121 0.060 Uiso 1 1 calc R . .
C32 C 0.4813(4) 0.8131(2) 0.5514(2) 0.0431(12) Uani 1 1 d . . .
H32 H 0.5255 0.8432 0.5480 0.052 Uiso 1 1 calc R . .
C95 C 0.5000 0.7470(6) 0.2500 0.133(8) Uani 1 2 d S . .
H95 H 0.5000 0.7091 0.2500 0.159 Uiso 1 2 calc SR . .
C96 C 0.5667(9) 0.7722(4) 0.2831(4) 0.097(3) Uani 1 1 d . . .
H96 H 0.6139 0.7526 0.3063 0.117 Uiso 1 1 calc R . .
C97 C 0.5677(6) 0.8265(4) 0.2838(3) 0.074(2) Uani 1 1 d . . .
H97 H 0.6156 0.8446 0.3080 0.089 Uiso 1 1 calc R . .
C98 C 0.5000 0.8563(4) 0.2500 0.062(2) Uani 1 2 d SD . .
C99 C 0.5000 0.9149(4) 0.2500 0.106(5) Uani 1 2 d SD . .
H99A H 0.4363 0.9279 0.2321 0.159 Uiso 0.50 1 calc PR . .
H99B H 0.5595 0.9279 0.2280 0.159 Uiso 0.50 1 calc PR . .
H99C H 0.5042 0.9279 0.2899 0.159 Uiso 0.50 1 calc PR . .
C100 C 0.3231(7) 0.8993(2) 0.3823(3) 0.0642(17) Uani 1 1 d . . .
H100 H 0.3037 0.8862 0.3453 0.077 Uiso 1 1 calc R . .
C101 C 0.4234(5) 0.8964(2) 0.4065(3) 0.0582(16) Uani 1 1 d . . .
H101 H 0.4829 0.8814 0.3888 0.070 Uiso 1 1 calc R . .
C102 C 0.4180(6) 0.9199(3) 0.4611(3) 0.0666(19) Uani 1 1 d . . .
H102 H 0.4741 0.9231 0.4873 0.080 Uiso 1 1 calc R . .
C103 C 0.3192(7) 0.9378(3) 0.4715(3) 0.071(2) Uani 1 1 d . . .
H103 H 0.2956 0.9556 0.5053 0.085 Uiso 1 1 calc R . .
C104 C 0.2582(6) 0.9242(3) 0.4213(4) 0.068(2) Uani 1 1 d . . .
H104 H 0.1868 0.9311 0.4160 0.082 Uiso 1 1 calc R . .
C200 C 0.1509(4) 0.4963(2) 0.6247(2) 0.0435(11) Uani 1 1 d . . .
C201 C 0.2252(4) 0.4577(2) 0.6388(2) 0.0457(12) Uani 1 1 d . . .
H201 H 0.2963 0.4657 0.6342 0.055 Uiso 1 1 calc R . .
C202 C 0.1956(4) 0.4086(2) 0.6590(2) 0.0421(11) Uani 1 1 d . . .
C203 C 0.0929(5) 0.3958(2) 0.6663(2) 0.0438(12) Uani 1 1 d . . .
H203 H 0.0735 0.3614 0.6800 0.053 Uiso 1 1 calc R . .
C204 C 0.0193(4) 0.4334(2) 0.6534(2) 0.0430(11) Uani 1 1 d . . .
C205 C 0.0466(4) 0.48305(19) 0.6320(2) 0.0400(11) Uani 1 1 d . . .
H205 H -0.0054 0.5082 0.6222 0.048 Uiso 1 1 calc R . .
C206 C -0.0925(5) 0.4219(2) 0.6612(3) 0.0571(15) Uani 1 1 d . . .
C207 C 0.2746(5) 0.3674(3) 0.6741(3) 0.0589(16) Uani 1 1 d . . .
C82 C 0.4583(10) 0.5131(5) 0.5381(6) 0.093(4) Uani 0.50 1 d PGDU A -1
H82 H 0.4432 0.5145 0.5783 0.112 Uiso 0.50 1 calc PR A -1
C83 C 0.3984(8) 0.5418(5) 0.4991(7) 0.102(4) Uani 0.50 1 d PGDU A -1
H83 H 0.3422 0.5627 0.5126 0.123 Uiso 0.50 1 calc PR A -1
C84 C 0.4205(10) 0.5398(6) 0.4403(7) 0.104(5) Uani 0.50 1 d PGDU A -1
H84 H 0.3795 0.5594 0.4136 0.125 Uiso 0.50 1 calc PR A -1
C85 C 0.5027(11) 0.5092(6) 0.4205(5) 0.103(4) Uani 0.50 1 d PGDU A -1
H85 H 0.5178 0.5078 0.3803 0.124 Uiso 0.50 1 calc PR A -1
C86 C 0.5627(9) 0.4805(5) 0.4595(6) 0.092(4) Uani 0.50 1 d PGDU A -1
H86 H 0.6188 0.4596 0.4460 0.111 Uiso 0.50 1 calc PR A -1
C87 C 0.5405(9) 0.4825(5) 0.5183(6) 0.087(3) Uani 0.50 1 d PGDU A -1
C88 C 0.6029(19) 0.4515(10) 0.5589(9) 0.153(9) Uani 0.50 1 d PDU A -1
H88A H 0.6752 0.4521 0.5465 0.230 Uiso 0.50 1 calc PR A -1
H88B H 0.5783 0.4144 0.5596 0.230 Uiso 0.50 1 calc PR A -1
H88C H 0.5971 0.4670 0.5977 0.230 Uiso 0.50 1 calc PR A -1
C71 C 0.5698(8) 0.6866(5) 0.7029(6) 0.109(4) Uani 0.50 1 d PGDU B -1
H71 H 0.6345 0.6742 0.6890 0.131 Uiso 0.50 1 calc PR B -1
C72 C 0.5645(11) 0.7334(5) 0.7351(6) 0.115(5) Uani 0.50 1 d PGDU B -1
H72 H 0.6255 0.7530 0.7433 0.138 Uiso 0.50 1 calc PR B -1
C73 C 0.4699(13) 0.7515(4) 0.7554(5) 0.122(6) Uani 0.50 1 d PGDU B -1
H73 H 0.4662 0.7835 0.7775 0.146 Uiso 0.50 1 calc PR B -1
C74 C 0.3806(11) 0.7229(5) 0.7435(5) 0.120(5) Uani 0.50 1 d PGDU B -1
H74 H 0.3159 0.7352 0.7574 0.144 Uiso 0.50 1 calc PR B -1
C75 C 0.3859(8) 0.6761(5) 0.7113(5) 0.114(4) Uani 0.50 1 d PGDU B -1
H75 H 0.3249 0.6565 0.7031 0.137 Uiso 0.50 1 calc PR B -1
C76 C 0.4805(9) 0.6579(4) 0.6909(5) 0.100(4) Uani 0.50 1 d PGDU B -1
C77 C 0.4854(13) 0.6118(7) 0.6577(6) 0.098(5) Uani 0.50 1 d PDU B -1
H77A H 0.4668 0.5809 0.6817 0.147 Uiso 0.50 1 calc PR B -1
H77B H 0.5556 0.6072 0.6429 0.147 Uiso 0.50 1 calc PR B -1
H77C H 0.4372 0.6146 0.6252 0.147 Uiso 0.50 1 calc PR B -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'
Ru Ru -1.2594 0.8363 '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'
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
C2 Au1 C1 179.0(2) . .
N2 Ru1 N6 81.18(15) . .
N2 Ru1 N4 81.84(16) . .
N6 Ru1 N4 82.73(16) . .
N2 Ru1 C100 98.3(2) . .
N6 Ru1 C100 149.3(3) . .
N4 Ru1 C100 127.8(3) . .
N2 Ru1 C102 140.8(3) . .
N6 Ru1 C102 97.2(2) . .
N4 Ru1 C102 137.2(3) . .
C100 Ru1 C102 63.9(3) . .
N2 Ru1 C104 123.3(3) . .
N6 Ru1 C104 155.5(3) . .
N4 Ru1 C104 99.9(2) . .
C100 Ru1 C104 37.8(3) . .
C102 Ru1 C104 64.2(3) . .
N2 Ru1 C101 106.1(2) . .
N6 Ru1 C101 111.6(2) . .
N4 Ru1 C101 164.3(2) . .
C100 Ru1 C101 38.7(3) . .
C102 Ru1 C101 38.1(3) . .
C104 Ru1 C101 64.3(3) . .
N2 Ru1 C103 161.8(2) . .
N6 Ru1 C103 116.2(3) . .
N4 Ru1 C103 104.6(2) . .
C100 Ru1 C103 64.2(3) . .
C102 Ru1 C103 37.5(3) . .
C104 Ru1 C103 39.4(3) . .
C101 Ru1 C103 63.9(3) . .
C10 N1 N2 111.1(4) . .
C10 N1 C1 127.9(4) . .
N2 N1 C1 121.0(4) . .
N3 C1 N1 106.8(4) . .
N3 C1 N5 108.3(4) . .
N1 C1 N5 106.8(4) . .
N3 C1 Au1 112.3(3) . .
N1 C1 Au1 111.7(3) . .
N5 C1 Au1 110.7(3) . .
C12 N2 N1 105.3(4) . .
C12 N2 Ru1 133.3(3) . .
N1 N2 Ru1 121.4(3) . .
C3 C2 Au1 178.0(6) . .
C20 N3 N4 110.5(4) . .
C20 N3 C1 128.6(4) . .
N4 N3 C1 120.8(4) . .
C2 C3 C200 177.3(7) . .
C22 N4 N3 106.0(4) . .
C22 N4 Ru1 132.5(4) . .
N3 N4 Ru1 121.4(3) . .
C30 N5 N6 109.8(4) . .
C30 N5 C1 128.3(4) . .
N6 N5 C1 121.8(4) . .
C32 N6 N5 105.6(4) . .
C32 N6 Ru1 133.9(4) . .
N5 N6 Ru1 120.5(3) . .
N1 C10 C11 107.2(5) . .
N1 C10 H10 126.4 . .
C11 C10 H10 126.4 . .
C10 C11 C12 105.3(4) . .
C10 C11 H11 127.4 . .
C12 C11 H11 127.4 . .
N2 C12 C11 111.0(5) . .
N2 C12 H12 124.5 . .
C11 C12 H12 124.5 . .
N3 C20 C21 107.8(5) . .
N3 C20 H20 126.1 . .
C21 C20 H20 126.1 . .
C20 C21 C22 105.3(5) . .
C20 C21 H21 127.3 . .
C22 C21 H21 127.3 . .
N4 C22 C21 110.3(5) . .
N4 C22 H22 124.9 . .
C21 C22 H22 124.9 . .
N5 C30 C31 107.7(5) . .
N5 C30 H30 126.2 . .
C31 C30 H30 126.2 . .
C30 C31 C32 105.7(5) . .
C30 C31 H31 127.1 . .
C32 C31 H31 127.1 . .
N6 C32 C31 111.2(5) . .
N6 C32 H32 124.4 . .
C31 C32 H32 124.4 . .
C96 C95 C96 122.7(14) . 3_655
C96 C95 H95 118.6 . .
C96 C95 H95 118.6 3_655 .
C95 C96 C97 119.5(10) . .
C95 C96 H96 120.2 . .
C97 C96 H96 120.2 . .
C96 C97 C98 121.5(8) . .
C96 C97 H97 119.2 . .
C98 C97 H97 119.2 . .
C97 C98 C97 115.3(10) 3_655 .
C97 C98 C99 122.4(5) 3_655 .
C97 C98 C99 122.4(5) . .
C98 C99 H99A 109.5 . .
C98 C99 H99B 109.5 . .
H99A C99 H99B 109.5 . .
C98 C99 H99C 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
C104 C100 C101 109.0(7) . .
C104 C100 Ru1 71.4(4) . .
C101 C100 Ru1 71.2(3) . .
C104 C100 H100 125.5 . .
C101 C100 H100 125.5 . .
Ru1 C100 H100 123.6 . .
C102 C101 C100 106.8(6) . .
C102 C101 Ru1 70.6(3) . .
C100 C101 Ru1 70.1(3) . .
C102 C101 H101 126.6 . .
C100 C101 H101 126.6 . .
Ru1 C101 H101 124.3 . .
C103 C102 C101 110.0(7) . .
C103 C102 Ru1 71.9(4) . .
C101 C102 Ru1 71.4(4) . .
C103 C102 H102 125.0 . .
C101 C102 H102 125.0 . .
Ru1 C102 H102 123.3 . .
C102 C103 C104 107.0(6) . .
C102 C103 Ru1 70.6(4) . .
C104 C103 Ru1 69.8(4) . .
C102 C103 H103 126.5 . .
C104 C103 H103 126.5 . .
Ru1 C103 H103 124.7 . .
C100 C104 C103 107.2(7) . .
C100 C104 Ru1 70.8(4) . .
C103 C104 Ru1 70.8(4) . .
C100 C104 H104 126.4 . .
C103 C104 H104 126.4 . .
Ru1 C104 H104 123.6 . .
C201 C200 C205 118.1(5) . .
C201 C200 C3 122.4(5) . .
C205 C200 C3 119.5(5) . .
C202 C201 C200 120.4(5) . .
C202 C201 H201 119.8 . .
C200 C201 H201 119.8 . .
C201 C202 C203 121.3(5) . .
C201 C202 C207 120.4(5) . .
C203 C202 C207 118.3(5) . .
C204 C203 C202 119.0(5) . .
C204 C203 H203 120.5 . .
C202 C203 H203 120.5 . .
C203 C204 C205 121.1(5) . .
C203 C204 C206 121.2(5) . .
C205 C204 C206 117.8(5) . .
C204 C205 C200 120.2(5) . .
C204 C205 H205 119.9 . .
C200 C205 H205 119.9 . .
F2 C206 F1 106.9(6) . .
F2 C206 F3 107.3(6) . .
F1 C206 F3 104.5(5) . .
F2 C206 C204 112.9(5) . .
F1 C206 C204 111.9(6) . .
F3 C206 C204 112.7(5) . .
F6 C207 F5 108.2(6) . .
F6 C207 F4 105.8(6) . .
F5 C207 F4 104.2(5) . .
F6 C207 C202 112.4(5) . .
F5 C207 C202 112.5(6) . .
F4 C207 C202 113.2(5) . .
C83 C82 C87 120.0 . .
C83 C82 H82 120.0 . .
C87 C82 H82 120.0 . .
C82 C83 C84 120.0 . .
C82 C83 H83 120.0 . .
C84 C83 H83 120.0 . .
C83 C84 C85 120.0 . .
C83 C84 H84 120.0 . .
C85 C84 H84 120.0 . .
C86 C85 C84 120.0 . .
C86 C85 H85 120.0 . .
C84 C85 H85 120.0 . .
C85 C86 C87 120.0 . .
C85 C86 H86 120.0 . .
C87 C86 H86 120.0 . .
C86 C87 C82 120.0 . .
C86 C87 C88 119.6(4) . .
C82 C87 C88 120.4(4) . .
C72 C71 C76 120.0 . .
C72 C71 H71 120.0 . .
C76 C71 H71 120.0 . .
C73 C72 C71 120.0 . .
C73 C72 H72 120.0 . .
C71 C72 H72 120.0 . .
C74 C73 C72 120.0 . .
C74 C73 H73 120.0 . .
C72 C73 H73 120.0 . .
C73 C74 C75 120.0 . .
C73 C74 H74 120.0 . .
C75 C74 H74 120.0 . .
C76 C75 C74 120.0 . .
C76 C75 H75 120.0 . .
C74 C75 H75 120.0 . .
C77 C76 C75 119.9(4) . .
C77 C76 C71 120.1(4) . .
C75 C76 C71 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C2 1.971(5) .
Au1 C1 2.091(5) .
Ru1 N2 2.096(4) .
Ru1 N6 2.100(4) .
Ru1 N4 2.100(4) .
Ru1 C100 2.131(6) .
Ru1 C102 2.134(6) .
Ru1 C104 2.137(6) .
Ru1 C101 2.144(5) .
Ru1 C103 2.151(7) .
N1 C10 1.354(7) .
N1 N2 1.356(6) .
N1 C1 1.468(6) .
C1 N3 1.447(6) .
C1 N5 1.471(6) .
F1 C206 1.329(8) .
N2 C12 1.341(6) .
C2 C3 1.208(8) .
F2 C206 1.305(8) .
N3 C20 1.348(6) .
N3 N4 1.365(6) .
C3 C200 1.424(7) .
F3 C206 1.329(7) .
N4 C22 1.340(7) .
F4 C207 1.335(8) .
N5 C30 1.349(6) .
N5 N6 1.358(6) .
F5 C207 1.318(9) .
N6 C32 1.330(6) .
F6 C207 1.309(8) .
C10 C11 1.376(8) .
C10 H10 0.9500 .
C11 C12 1.390(8) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C20 C21 1.377(9) .
C20 H20 0.9500 .
C21 C22 1.400(8) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C30 C31 1.361(8) .
C30 H30 0.9500 .
C31 C32 1.363(8) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C95 C96 1.315(13) .
C95 C96 1.315(13) 3_655
C95 H95 0.9500 .
C96 C97 1.360(12) .
C96 H96 0.9500 .
C97 C98 1.391(9) .
C97 H97 0.9500 .
C98 C97 1.391(9) 3_655
C98 C99 1.466(13) .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
C100 C104 1.382(11) .
C100 C101 1.417(10) .
C100 H100 0.9500 .
C101 C102 1.395(10) .
C101 H101 0.9500 .
C102 C103 1.378(12) .
C102 H102 0.9500 .
C103 C104 1.446(12) .
C103 H103 0.9500 .
C104 H104 0.9500 .
C200 C201 1.402(8) .
C200 C205 1.404(7) .
C201 C202 1.372(8) .
C201 H201 0.9500 .
C202 C203 1.379(8) .
C202 C207 1.494(8) .
C203 C204 1.375(8) .
C203 H203 0.9500 .
C204 C205 1.383(7) .
C204 C206 1.490(8) .
C205 H205 0.9500 .
C82 C83 1.3900 .
C82 C87 1.3900 .
C82 H82 0.9500 .
C83 C84 1.3900 .
C83 H83 0.9500 .
C84 C85 1.3900 .
C84 H84 0.9500 .
C85 C86 1.3900 .
C85 H85 0.9500 .
C86 C87 1.3900 .
C86 H86 0.9500 .
C87 C88 1.463(15) .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C71 C72 1.3900 .
C71 C76 1.3900 .
C71 H71 0.9500 .
C72 C73 1.3900 .
C72 H72 0.9500 .
C73 C74 1.3900 .
C73 H73 0.9500 .
C74 C75 1.3900 .
C74 H74 0.9500 .
C75 C76 1.3900 .
C75 H75 0.9500 .
C76 C77 1.39(2) .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
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
C10 N1 C1 N3 -121.2(5) . .
N2 N1 C1 N3 60.6(5) . .
C10 N1 C1 N5 123.0(5) . .
N2 N1 C1 N5 -55.2(5) . .
C10 N1 C1 Au1 1.9(6) . .
N2 N1 C1 Au1 -176.3(3) . .
C10 N1 N2 C12 -0.7(5) . .
C1 N1 N2 C12 177.8(4) . .
C10 N1 N2 Ru1 177.8(3) . .
C1 N1 N2 Ru1 -3.8(5) . .
N6 Ru1 N2 C12 -137.2(5) . .
N4 Ru1 N2 C12 138.9(5) . .
C100 Ru1 N2 C12 11.7(5) . .
C102 Ru1 N2 C12 -46.7(6) . .
C104 Ru1 N2 C12 42.3(6) . .
C101 Ru1 N2 C12 -27.1(5) . .
C103 Ru1 N2 C12 26.5(11) . .
N6 Ru1 N2 N1 44.8(3) . .
N4 Ru1 N2 N1 -39.1(3) . .
C100 Ru1 N2 N1 -166.3(4) . .
C102 Ru1 N2 N1 135.3(4) . .
C104 Ru1 N2 N1 -135.7(4) . .
C101 Ru1 N2 N1 154.9(4) . .
C103 Ru1 N2 N1 -151.5(8) . .
N1 C1 N3 C20 122.3(5) . .
N5 C1 N3 C20 -123.0(5) . .
Au1 C1 N3 C20 -0.5(6) . .
N1 C1 N3 N4 -57.6(5) . .
N5 C1 N3 N4 57.2(5) . .
Au1 C1 N3 N4 179.7(3) . .
C20 N3 N4 C22 -0.2(5) . .
C1 N3 N4 C22 179.6(4) . .
C20 N3 N4 Ru1 179.4(3) . .
C1 N3 N4 Ru1 -0.8(6) . .
N2 Ru1 N4 C22 -138.9(5) . .
N6 Ru1 N4 C22 139.0(5) . .
C100 Ru1 N4 C22 -44.8(6) . .
C102 Ru1 N4 C22 46.3(6) . .
C104 Ru1 N4 C22 -16.3(6) . .
C101 Ru1 N4 C22 -17.4(11) . .
C103 Ru1 N4 C22 23.8(6) . .
N2 Ru1 N4 N3 41.6(3) . .
N6 Ru1 N4 N3 -40.4(3) . .
C100 Ru1 N4 N3 135.8(4) . .
C102 Ru1 N4 N3 -133.2(4) . .
C104 Ru1 N4 N3 164.2(4) . .
C101 Ru1 N4 N3 163.1(8) . .
C103 Ru1 N4 N3 -155.7(4) . .
N3 C1 N5 C30 125.7(5) . .
N1 C1 N5 C30 -119.6(5) . .
Au1 C1 N5 C30 2.2(6) . .
N3 C1 N5 N6 -57.2(5) . .
N1 C1 N5 N6 57.6(5) . .
Au1 C1 N5 N6 179.3(3) . .
C30 N5 N6 C32 -0.2(5) . .
C1 N5 N6 C32 -177.8(4) . .
C30 N5 N6 Ru1 177.6(3) . .
C1 N5 N6 Ru1 0.0(5) . .
N2 Ru1 N6 C32 134.6(5) . .
N4 Ru1 N6 C32 -142.6(5) . .
C100 Ru1 N6 C32 43.3(7) . .
C102 Ru1 N6 C32 -5.8(5) . .
C104 Ru1 N6 C32 -44.6(8) . .
C101 Ru1 N6 C32 30.7(5) . .
C103 Ru1 N6 C32 -39.8(6) . .
N2 Ru1 N6 N5 -42.5(3) . .
N4 Ru1 N6 N5 40.3(3) . .
C100 Ru1 N6 N5 -133.9(5) . .
C102 Ru1 N6 N5 177.1(4) . .
C104 Ru1 N6 N5 138.3(5) . .
C101 Ru1 N6 N5 -146.4(3) . .
C103 Ru1 N6 N5 143.1(4) . .
N2 N1 C10 C11 0.7(5) . .
C1 N1 C10 C11 -177.6(4) . .
N1 C10 C11 C12 -0.5(6) . .
N1 N2 C12 C11 0.4(6) . .
Ru1 N2 C12 C11 -177.9(4) . .
C10 C11 C12 N2 0.1(6) . .
N4 N3 C20 C21 -0.1(6) . .
C1 N3 C20 C21 -179.9(4) . .
N3 C20 C21 C22 0.4(6) . .
N3 N4 C22 C21 0.4(6) . .
Ru1 N4 C22 C21 -179.1(4) . .
C20 C21 C22 N4 -0.5(6) . .
N6 N5 C30 C31 0.7(6) . .
C1 N5 C30 C31 178.1(5) . .
N5 C30 C31 C32 -0.8(6) . .
N5 N6 C32 C31 -0.3(6) . .
Ru1 N6 C32 C31 -177.7(4) . .
C30 C31 C32 N6 0.7(6) . .
C96 C95 C96 C97 0.2(6) 3_655 .
C95 C96 C97 C98 -0.5(11) . .
C96 C97 C98 C97 0.2(6) . 3_655
C96 C97 C98 C99 -179.8(6) . .
N2 Ru1 C100 C104 136.0(5) . .
N6 Ru1 C100 C104 -137.4(5) . .
N4 Ru1 C100 C104 50.0(6) . .
C102 Ru1 C100 C104 -80.8(5) . .
C101 Ru1 C100 C104 -118.6(6) . .
C103 Ru1 C100 C104 -38.9(5) . .
N2 Ru1 C100 C101 -105.4(4) . .
N6 Ru1 C100 C101 -18.8(7) . .
N4 Ru1 C100 C101 168.5(3) . .
C102 Ru1 C100 C101 37.7(4) . .
C104 Ru1 C100 C101 118.6(6) . .
C103 Ru1 C100 C101 79.6(5) . .
C104 C100 C101 C102 0.3(7) . .
Ru1 C100 C101 C102 -61.4(4) . .
C104 C100 C101 Ru1 61.7(4) . .
N2 Ru1 C101 C102 -159.9(4) . .
N6 Ru1 C101 C102 -73.2(5) . .
N4 Ru1 C101 C102 81.5(10) . .
C100 Ru1 C101 C102 117.0(6) . .
C104 Ru1 C101 C102 80.3(5) . .
C103 Ru1 C101 C102 36.3(5) . .
N2 Ru1 C101 C100 83.1(4) . .
N6 Ru1 C101 C100 169.8(4) . .
N4 Ru1 C101 C100 -35.5(10) . .
C102 Ru1 C101 C100 -117.0(6) . .
C104 Ru1 C101 C100 -36.7(4) . .
C103 Ru1 C101 C100 -80.7(5) . .
C100 C101 C102 C103 -0.8(7) . .
Ru1 C101 C102 C103 -61.9(5) . .
C100 C101 C102 Ru1 61.1(4) . .
N2 Ru1 C102 C103 150.7(4) . .
N6 Ru1 C102 C103 -124.5(4) . .
N4 Ru1 C102 C103 -37.5(6) . .
C100 Ru1 C102 C103 81.0(5) . .
C104 Ru1 C102 C103 38.7(5) . .
C101 Ru1 C102 C103 119.3(6) . .
N2 Ru1 C102 C101 31.4(6) . .
N6 Ru1 C102 C101 116.2(4) . .
N4 Ru1 C102 C101 -156.8(4) . .
C100 Ru1 C102 C101 -38.3(4) . .
C104 Ru1 C102 C101 -80.6(5) . .
C103 Ru1 C102 C101 -119.3(6) . .
C101 C102 C103 C104 0.9(7) . .
Ru1 C102 C103 C104 -60.6(4) . .
C101 C102 C103 Ru1 61.6(4) . .
N2 Ru1 C103 C102 -96.3(10) . .
N6 Ru1 C103 C102 65.7(5) . .
N4 Ru1 C103 C102 154.7(4) . .
C100 Ru1 C103 C102 -80.0(5) . .
C104 Ru1 C103 C102 -117.4(6) . .
C101 Ru1 C103 C102 -36.8(4) . .
N2 Ru1 C103 C104 21.1(11) . .
N6 Ru1 C103 C104 -176.9(4) . .
N4 Ru1 C103 C104 -87.9(4) . .
C100 Ru1 C103 C104 37.3(4) . .
C102 Ru1 C103 C104 117.4(6) . .
C101 Ru1 C103 C104 80.6(5) . .
C101 C100 C104 C103 0.3(7) . .
Ru1 C100 C104 C103 61.8(4) . .
C101 C100 C104 Ru1 -61.5(4) . .
C102 C103 C104 C100 -0.8(7) . .
Ru1 C103 C104 C100 -61.9(4) . .
C102 C103 C104 Ru1 61.1(5) . .
N2 Ru1 C104 C100 -55.4(5) . .
N6 Ru1 C104 C100 123.6(6) . .
N4 Ru1 C104 C100 -142.1(5) . .
C102 Ru1 C104 C100 80.0(5) . .
C101 Ru1 C104 C100 37.6(5) . .
C103 Ru1 C104 C100 116.9(7) . .
N2 Ru1 C104 C103 -172.3(4) . .
N6 Ru1 C104 C103 6.7(8) . .
N4 Ru1 C104 C103 101.0(4) . .
C100 Ru1 C104 C103 -116.9(7) . .
C102 Ru1 C104 C103 -36.9(4) . .
C101 Ru1 C104 C103 -79.4(5) . .
C205 C200 C201 C202 0.0(8) . .
C3 C200 C201 C202 -179.9(5) . .
C200 C201 C202 C203 -0.2(8) . .
C200 C201 C202 C207 -180.0(5) . .
C201 C202 C203 C204 -0.6(8) . .
C207 C202 C203 C204 179.1(5) . .
C202 C203 C204 C205 1.6(8) . .
C202 C203 C204 C206 -179.1(5) . .
C203 C204 C205 C200 -1.8(8) . .
C206 C204 C205 C200 178.9(5) . .
C201 C200 C205 C204 1.0(8) . .
C3 C200 C205 C204 -179.1(5) . .
C203 C204 C206 F2 123.5(6) . .
C205 C204 C206 F2 -57.2(8) . .
C203 C204 C206 F1 -115.8(6) . .
C205 C204 C206 F1 63.5(7) . .
C203 C204 C206 F3 1.7(9) . .
C205 C204 C206 F3 -179.1(5) . .
C201 C202 C207 F6 111.3(7) . .
C203 C202 C207 F6 -68.4(8) . .
C201 C202 C207 F5 -126.3(6) . .
C203 C202 C207 F5 54.0(7) . .
C201 C202 C207 F4 -8.5(8) . .
C203 C202 C207 F4 171.8(5) . .
C87 C82 C83 C84 0.0 . .
C82 C83 C84 C85 0.0 . .
C83 C84 C85 C86 0.0 . .
C84 C85 C86 C87 0.0 . .
C85 C86 C87 C82 0.0 . .
C85 C86 C87 C88 178.9(17) . .
C83 C82 C87 C86 0.0 . .
C83 C82 C87 C88 -178.9(17) . .
C76 C71 C72 C73 0.0 . .
C71 C72 C73 C74 0.0 . .
C72 C73 C74 C75 0.0 . .
C73 C74 C75 C76 0.0 . .
C74 C75 C76 C77 -178.7(11) . .
C74 C75 C76 C71 0.0 . .
C72 C71 C76 C77 178.7(11) . .
C72 C71 C76 C75 0.0 . .
