#------------------------------------------------------------------------------
#$Date: 2017-09-12 06:06:37 +0300 (Tue, 12 Sep 2017) $
#$Revision: 200587 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/41/7044182.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_7044182
loop_
_publ_author_name
'Williams, Morwen'
'Green, Adam I.'
'Fernandez-Cestau, Julio'
'Hughes, David L.'
'O'Connell, Maria Anne'
'Searcey, Mark'
'Bertrand, Benoît'
'Bochmann, Manfred'
_publ_section_title
;
 (CNpzC)AuIII complexes of acyclic carbene ligands: synthesis and
 anticancer properties
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02804K
_journal_year                    2017
_chemical_formula_moiety         'C43 H51 N4 AU1, Sb F6, 1.5(C7 H8)'
_chemical_formula_structural
;
Au {2,6-(4'tBu-C6H3)2-pyrazine} (C{NH-(2,6-Me2-C6H3)}-NH-adamantyl)],-
 SbF6, 1.5(toluene)'
;
_chemical_formula_sum            'C53.5 H64 Au F6 N4 Sb'
_chemical_formula_weight         1195.80
_chemical_name_systematic        Complex5
_chemical_properties_physical    ', Light-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-11 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                91.594(3)
_cell_angle_beta                 96.892(3)
_cell_angle_gamma                94.373(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7883(4)
_cell_length_b                   13.0714(4)
_cell_length_c                   17.9344(7)
_cell_measurement_reflns_used    5137
_cell_measurement_temperature    141(2)
_cell_measurement_theta_max      24.6570
_cell_measurement_theta_min      3.2390
_cell_volume                     2501.75(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35
;
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material
'SHELXL-2014/7 (Sheldrick, 2015) and WINGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(1)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1823
_diffrn_reflns_av_unetI/netI     0.2062
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34511
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.532
_exptl_absorpt_coefficient_mu    3.531
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
 Empirical absorption correction using spherical harmonics,
  implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             1194
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.035
_refine_diff_density_max         2.371
_refine_diff_density_min         -1.800
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         8786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0223P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5286
_reflns_number_total             8786
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02804k2.cif
_cod_data_source_block           shelx
_cod_original_formula_sum        'C53.50 H64 Au F6 N4 Sb'
_cod_database_code               7044182
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.45080(4) 0.38284(4) 0.62754(3) 0.02390(15) Uani 1 1 d . . . . .
N1 N 0.5915(8) 0.4301(8) 0.5697(6) 0.031(3) Uani 1 1 d . . . . .
C2 C 0.6708(10) 0.5123(9) 0.5992(7) 0.027(3) Uiso 1 1 d . . . . .
C3 C 0.7623(10) 0.5468(8) 0.5527(7) 0.024(3) Uani 1 1 d . . . . .
H3 H 0.8191 0.6022 0.5694 0.028 Uiso 1 1 calc R U . . .
N4 N 0.7688(9) 0.5012(8) 0.4850(5) 0.029(3) Uani 1 1 d . . . . .
C5 C 0.6858(10) 0.4247(9) 0.4597(7) 0.028(3) Uiso 1 1 d . . . . .
H5 H 0.6878 0.3976 0.4114 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5953(10) 0.3827(9) 0.5019(7) 0.026(3) Uiso 1 1 d . . . . .
C21 C 0.6415(10) 0.5488(10) 0.6715(7) 0.030(3) Uani 1 1 d . . . . .
C22 C 0.5347(10) 0.5052(8) 0.6993(6) 0.023(3) Uani 1 1 d . . . . .
C23 C 0.5091(10) 0.5417(9) 0.7678(6) 0.028(3) Uani 1 1 d . . . . .
H23 H 0.4417 0.5099 0.7884 0.034 Uiso 1 1 calc R U . . .
C24 C 0.5778(11) 0.6230(10) 0.8079(7) 0.031(3) Uani 1 1 d . . . . .
C25 C 0.6812(11) 0.6626(9) 0.7796(8) 0.037(3) Uani 1 1 d . . . . .
H25 H 0.7324 0.7145 0.8069 0.045 Uiso 1 1 calc R U . . .
C26 C 0.7132(10) 0.6283(10) 0.7112(8) 0.040(4) Uani 1 1 d . . . . .
H26 H 0.7828 0.6590 0.6922 0.047 Uiso 1 1 calc R U . . .
C27 C 0.5413(12) 0.6645(10) 0.8831(7) 0.039(3) Uani 1 1 d . . . . .
C28 C 0.418(2) 0.608(2) 0.9055(13) 0.076(10) Uani 0.656(18) 1 d . . P A 1
H28A H 0.4283 0.5360 0.9088 0.115 Uiso 0.656(18) 1 calc R U P A 1
H28B H 0.4019 0.6354 0.9532 0.115 Uiso 0.656(18) 1 calc R U P A 1
H28C H 0.3494 0.6187 0.8680 0.115 Uiso 0.656(18) 1 calc R U P A 1
C29 C 0.528(3) 0.7766(17) 0.8776(13) 0.076(10) Uani 0.656(18) 1 d . . P A 1
H29A H 0.5055 0.8034 0.9240 0.114 Uiso 0.656(18) 1 calc R U P A 1
H29B H 0.6063 0.8107 0.8679 0.114 Uiso 0.656(18) 1 calc R U P A 1
H29C H 0.4642 0.7880 0.8374 0.114 Uiso 0.656(18) 1 calc R U P A 1
C30 C 0.643(2) 0.645(2) 0.9487(12) 0.073(9) Uani 0.656(18) 1 d . . P A 1
H30A H 0.6505 0.5722 0.9518 0.110 Uiso 0.656(18) 1 calc R U P A 1
H30B H 0.7215 0.6786 0.9399 0.110 Uiso 0.656(18) 1 calc R U P A 1
H30C H 0.6190 0.6710 0.9950 0.110 Uiso 0.656(18) 1 calc R U P A 1
C28A C 0.642(3) 0.745(3) 0.9254(18) 0.021(9) Uiso 0.344(18) 1 d . . P A 2
H28D H 0.6552 0.8018 0.8940 0.032 Uiso 0.344(18) 1 calc R U P A 2
H28E H 0.6128 0.7685 0.9709 0.032 Uiso 0.344(18) 1 calc R U P A 2
H28F H 0.7188 0.7133 0.9374 0.032 Uiso 0.344(18) 1 calc R U P A 2
C29A C 0.425(3) 0.721(3) 0.865(2) 0.038(11) Uiso 0.344(18) 1 d . . P A 2
H29D H 0.4418 0.7753 0.8316 0.058 Uiso 0.344(18) 1 calc R U P A 2
H29E H 0.3583 0.6740 0.8407 0.058 Uiso 0.344(18) 1 calc R U P A 2
H29F H 0.4005 0.7493 0.9102 0.058 Uiso 0.344(18) 1 calc R U P A 2
C30A C 0.525(3) 0.581(3) 0.9327(18) 0.023(9) Uiso 0.344(18) 1 d . . P A 2
H30D H 0.6021 0.5488 0.9421 0.035 Uiso 0.344(18) 1 calc R U P A 2
H30E H 0.5023 0.6074 0.9793 0.035 Uiso 0.344(18) 1 calc R U P A 2
H30F H 0.4601 0.5321 0.9098 0.035 Uiso 0.344(18) 1 calc R U P A 2
C61 C 0.5002(10) 0.2970(9) 0.4829(6) 0.021(3) Uiso 1 1 d . . . . .
C62 C 0.4177(10) 0.2758(8) 0.5372(6) 0.020(3) Uani 1 1 d . . . . .
C63 C 0.3346(10) 0.1913(9) 0.5257(7) 0.030(3) Uani 1 1 d . . . . .
H63 H 0.2794 0.1773 0.5608 0.036 Uiso 1 1 calc R U . . .
C64 C 0.3298(11) 0.1252(9) 0.4629(7) 0.027(3) Uani 1 1 d . . . . .
C65 C 0.4050(12) 0.1507(10) 0.4092(7) 0.036(3) Uani 1 1 d . . . . .
H65 H 0.3996 0.1100 0.3654 0.043 Uiso 1 1 calc R U . . .
C66 C 0.4894(11) 0.2370(10) 0.4193(7) 0.036(3) Uani 1 1 d . . . . .
H66 H 0.5393 0.2538 0.3819 0.043 Uiso 1 1 calc R U . . .
C67 C 0.2445(10) 0.0149(11) 0.4517(7) 0.042(4) Uani 1 1 d . . . . .
C68 C 0.3352(12) -0.0674(10) 0.4574(9) 0.072(6) Uani 1 1 d . . . . .
H68A H 0.3867 -0.0599 0.5050 0.108 Uiso 1 1 calc R U . . .
H68B H 0.2895 -0.1337 0.4531 0.108 Uiso 1 1 calc R U . . .
H68C H 0.3871 -0.0610 0.4176 0.108 Uiso 1 1 calc R U . . .
C69 C 0.1749(14) 0.0030(11) 0.5214(9) 0.071(5) Uani 1 1 d . . . . .
H69A H 0.2347 0.0043 0.5657 0.107 Uiso 1 1 calc R U . . .
H69B H 0.1221 0.0584 0.5249 0.107 Uiso 1 1 calc R U . . .
H69C H 0.1246 -0.0612 0.5172 0.107 Uiso 1 1 calc R U . . .
C70 C 0.1582(13) 0.0135(12) 0.3812(9) 0.087(7) Uani 1 1 d . . . . .
H70A H 0.1046 0.0686 0.3832 0.131 Uiso 1 1 calc R U . . .
H70B H 0.2057 0.0219 0.3396 0.131 Uiso 1 1 calc R U . . .
H70C H 0.1082 -0.0508 0.3751 0.131 Uiso 1 1 calc R U . . .
C7 C 0.2997(9) 0.3372(9) 0.6794(7) 0.025(3) Uani 1 1 d . . . . .
N7 N 0.2929(8) 0.2656(6) 0.7269(5) 0.021(2) Uani 1 1 d . . . . .
H7 H 0.2183 0.2503 0.7376 0.03(3) Uiso 1 1 calc R . . . .
C71 C 0.3884(10) 0.2042(9) 0.7668(6) 0.024(3) Uani 1 1 d . . . . .
C72 C 0.3194(10) 0.1011(9) 0.7805(7) 0.035(3) Uani 1 1 d . . . . .
H72A H 0.2884 0.0657 0.7329 0.041 Uiso 1 1 calc R U . . .
H72B H 0.2486 0.1120 0.8075 0.041 Uiso 1 1 calc R U . . .
C73 C 0.4130(11) 0.0349(9) 0.8277(8) 0.038(4) Uani 1 1 d . . . . .
H73 H 0.3703 -0.0315 0.8372 0.045 Uiso 1 1 calc R U . . .
C74 C 0.5206(12) 0.0180(11) 0.7827(8) 0.057(4) Uani 1 1 d . . . . .
H74A H 0.4884 -0.0151 0.7345 0.068 Uiso 1 1 calc R U . . .
H74B H 0.5771 -0.0267 0.8094 0.068 Uiso 1 1 calc R U . . .
C75 C 0.5916(12) 0.1210(11) 0.7707(8) 0.050(4) Uani 1 1 d . . . . .
H75 H 0.6620 0.1094 0.7425 0.059 Uiso 1 1 calc R U . . .
C76 C 0.4950(11) 0.1844(11) 0.7225(7) 0.048(4) Uani 1 1 d . . . . .
H76A H 0.5361 0.2491 0.7100 0.057 Uiso 1 1 calc R U . . .
H76B H 0.4631 0.1464 0.6761 0.057 Uiso 1 1 calc R U . . .
C77 C 0.4389(11) 0.2583(9) 0.8410(6) 0.029(3) Uani 1 1 d . . . . .
H77A H 0.3701 0.2710 0.8693 0.035 Uiso 1 1 calc R U . . .
H77B H 0.4814 0.3241 0.8319 0.035 Uiso 1 1 calc R U . . .
C78 C 0.5307(11) 0.1930(10) 0.8868(7) 0.038(3) Uani 1 1 d . . . . .
H78 H 0.5621 0.2289 0.9348 0.046 Uiso 1 1 calc R U . . .
C79 C 0.4601(10) 0.0915(10) 0.9015(7) 0.039(4) Uani 1 1 d . . . . .
H79A H 0.5152 0.0498 0.9321 0.046 Uiso 1 1 calc R U . . .
H79B H 0.3899 0.1045 0.9285 0.046 Uiso 1 1 calc R U . . .
C80 C 0.6390(11) 0.1754(11) 0.8434(8) 0.049(4) Uani 1 1 d . . . . .
H80A H 0.6826 0.2407 0.8343 0.059 Uiso 1 1 calc R U . . .
H80B H 0.6977 0.1347 0.8723 0.059 Uiso 1 1 calc R U . . .
N8 N 0.1981(8) 0.3846(7) 0.6555(5) 0.021(2) Uani 1 1 d . . . . .
H8 H 0.2064 0.4300 0.6223 0.04(4) Uiso 1 1 calc R . . . .
C81 C 0.0747(10) 0.3673(9) 0.6796(7) 0.024(3) Uani 1 1 d . . . . .
C82 C 0.0536(10) 0.3997(9) 0.7513(7) 0.029(3) Uani 1 1 d . . . . .
C83 C -0.0696(11) 0.3881(9) 0.7689(7) 0.033(3) Uani 1 1 d . . . . .
H83 H -0.0865 0.4084 0.8165 0.040 Uiso 1 1 calc R U . . .
C84 C -0.1661(11) 0.3470(9) 0.7169(8) 0.037(4) Uani 1 1 d . . . . .
H84 H -0.2474 0.3408 0.7294 0.044 Uiso 1 1 calc R U . . .
C85 C -0.1432(11) 0.3158(9) 0.6479(7) 0.031(3) Uani 1 1 d . . . . .
H85 H -0.2094 0.2867 0.6140 0.037 Uiso 1 1 calc R U . . .
C86 C -0.0215(10) 0.3259(8) 0.6252(7) 0.023(3) Uani 1 1 d . . . . .
C821 C 0.1581(10) 0.4509(10) 0.8083(6) 0.035(3) Uani 1 1 d . . . . .
H82A H 0.2133 0.4006 0.8267 0.052 Uiso 1 1 calc R U . . .
H82B H 0.1223 0.4807 0.8495 0.052 Uiso 1 1 calc R U . . .
H82C H 0.2044 0.5037 0.7845 0.052 Uiso 1 1 calc R U . . .
C861 C -0.0001(11) 0.2967(10) 0.5477(7) 0.047(4) Uani 1 1 d . . . . .
H86A H 0.0107 0.3575 0.5196 0.070 Uiso 1 1 calc R U . . .
H86B H -0.0710 0.2539 0.5240 0.070 Uiso 1 1 calc R U . . .
H86C H 0.0737 0.2599 0.5493 0.070 Uiso 1 1 calc R U . . .
Sb Sb 0.87479(10) 0.26049(9) 0.30730(7) 0.0601(4) Uani 1 1 d . . . . .
F1 F 0.9565(19) 0.3028(15) 0.2325(12) 0.089(7) Uiso 0.55 1 d . . P . .
F2 F 0.8094(9) 0.2270(7) 0.3975(5) 0.089(3) Uani 1 1 d . . . . .
F3 F 1.0276(12) 0.2427(12) 0.3643(9) 0.084(5) Uani 0.65 1 d . . P . .
F4 F 1.018(3) 0.199(2) 0.2947(18) 0.092(10) Uiso 0.35 1 d . . P . .
F5 F 0.8670(19) 0.1133(16) 0.2934(12) 0.089(7) Uiso 0.5 1 d . . P . .
F6A F 0.896(3) 0.301(2) 0.2062(16) 0.089(9) Uiso 0.4 1 d . . P . .
F6B F 0.799(2) 0.1496(17) 0.2590(12) 0.086(6) Uiso 0.5 1 d . . P . .
F7 F 0.739(6) 0.200(6) 0.238(4) 0.08(2) Uiso 0.15 1 d . . P . .
F8 F 0.705(3) 0.272(3) 0.2667(19) 0.121(11) Uiso 0.4 1 d . . P . .
F9A F 0.8885(19) 0.3956(16) 0.3432(11) 0.087(7) Uiso 0.5 1 d . . P . .
F9B F 0.7425(15) 0.3429(14) 0.2930(9) 0.080(5) Uiso 0.6 1 d . . P . .
F10 F 0.970(2) 0.3831(18) 0.3579(13) 0.076(7) Uiso 0.4 1 d . . P . .
C101 C 0.018(4) 0.624(3) 0.945(2) 0.095(13) Uiso 0.5 1 d . . P . .
C102 C 0.109(3) 0.647(3) 0.974(2) 0.076(10) Uiso 0.55 1 d . . P . .
C103 C 0.146(2) 0.596(2) 1.0183(16) 0.077(8) Uiso 0.65 1 d . . P . .
C104 C 0.087(3) 0.511(2) 1.0339(17) 0.084(8) Uiso 0.75 1 d . . P . .
C105 C 0.003(5) 0.539(4) 0.968(3) 0.088(14) Uiso 0.45 1 d . . P . .
C106 C -0.088(3) 0.553(3) 0.9356(19) 0.085(10) Uiso 0.6 1 d . . P . .
C91 C 0.1202(12) 0.0272(13) 0.9382(9) 0.050(4) Uani 1 1 d . . . . .
C92 C 0.0633(13) -0.0251(11) 0.8737(9) 0.052(4) Uani 1 1 d . . . . .
H92 H 0.0700 -0.0954 0.8690 0.063 Uiso 1 1 calc R U . . .
C93 C -0.0017(13) 0.0216(14) 0.8171(9) 0.066(5) Uani 1 1 d . . . . .
H93 H -0.0361 -0.0165 0.7739 0.079 Uiso 1 1 calc R U . . .
C94 C -0.0172(12) 0.1235(13) 0.8225(9) 0.054(5) Uani 1 1 d . . . . .
H94 H -0.0618 0.1557 0.7835 0.065 Uiso 1 1 calc R U . . .
C95 C 0.0332(14) 0.1776(13) 0.8858(9) 0.062(5) Uani 1 1 d . . . . .
H95 H 0.0207 0.2469 0.8909 0.075 Uiso 1 1 calc R U . . .
C96 C 0.1035(11) 0.1309(14) 0.9433(8) 0.056(5) Uani 1 1 d . . . . .
H96 H 0.1397 0.1697 0.9857 0.068 Uiso 1 1 calc R U . . .
C97 C 0.1929(13) -0.0258(13) 0.9987(10) 0.094(7) Uani 1 1 d . . . . .
H97A H 0.1800 -0.0987 0.9891 0.140 Uiso 1 1 calc R U . . .
H97B H 0.1654 -0.0086 1.0461 0.140 Uiso 1 1 calc R U . . .
H97C H 0.2803 -0.0045 1.0001 0.140 Uiso 1 1 calc R 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'
N N 0.0061 0.0033 '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'
Sb Sb -0.5866 1.5461 '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
N1 Au C7 175.9(4) . .
N1 Au C62 80.5(4) . .
C7 Au C62 97.4(5) . .
N1 Au C22 80.5(5) . .
C7 Au C22 101.6(5) . .
C62 Au C22 161.0(4) . .
C6 N1 C2 125.1(10) . .
C6 N1 Au 117.1(8) . .
C2 N1 Au 117.6(8) . .
N1 C2 C3 114.7(11) . .
N1 C2 C21 112.6(11) . .
C3 C2 C21 132.6(12) . .
N4 C3 C2 121.6(11) . .
N4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C5 N4 C3 119.6(10) . .
N4 C5 C6 123.2(12) . .
N4 C5 H5 118.4 . .
C6 C5 H5 118.4 . .
N1 C6 C5 115.6(11) . .
N1 C6 C61 114.7(10) . .
C5 C6 C61 129.6(11) . .
C26 C21 C22 119.7(12) . .
C26 C21 C2 121.2(11) . .
C22 C21 C2 119.0(12) . .
C23 C22 C21 117.6(11) . .
C23 C22 Au 132.1(9) . .
C21 C22 Au 110.0(9) . .
C22 C23 C24 123.7(11) . .
C22 C23 H23 118.2 . .
C24 C23 H23 118.2 . .
C25 C24 C23 116.9(12) . .
C25 C24 C27 121.4(12) . .
C23 C24 C27 121.7(11) . .
C24 C25 C26 122.1(12) . .
C24 C25 H25 118.9 . .
C26 C25 H25 118.9 . .
C21 C26 C25 119.7(12) . .
C21 C26 H26 120.1 . .
C25 C26 H26 120.1 . .
C30A C27 C29A 114(2) . .
C30A C27 C24 109.7(16) . .
C29 C27 C24 108.6(13) . .
C29A C27 C24 107.1(17) . .
C29 C27 C30 110.1(16) . .
C24 C27 C30 110.4(13) . .
C30A C27 C28A 107(2) . .
C29A C27 C28A 106(2) . .
C24 C27 C28A 113.6(15) . .
C29 C27 C28 110.5(17) . .
C24 C27 C28 113.1(12) . .
C30 C27 C28 104.1(16) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C27 C28A H28D 109.5 . .
C27 C28A H28E 109.5 . .
H28D C28A H28E 109.5 . .
C27 C28A H28F 109.5 . .
H28D C28A H28F 109.5 . .
H28E C28A H28F 109.5 . .
C27 C29A H29D 109.5 . .
C27 C29A H29E 109.5 . .
H29D C29A H29E 109.5 . .
C27 C29A H29F 109.5 . .
H29D C29A H29F 109.5 . .
H29E C29A H29F 109.5 . .
C27 C30A H30D 109.5 . .
C27 C30A H30E 109.5 . .
H30D C30A H30E 109.5 . .
C27 C30A H30F 109.5 . .
H30D C30A H30F 109.5 . .
H30E C30A H30F 109.5 . .
C66 C61 C62 119.4(11) . .
C66 C61 C6 124.7(11) . .
C62 C61 C6 115.9(10) . .
C63 C62 C61 118.4(11) . .
C63 C62 Au 130.1(9) . .
C61 C62 Au 111.4(8) . .
C62 C63 C64 122.1(11) . .
C62 C63 H63 118.9 . .
C64 C63 H63 118.9 . .
C65 C64 C63 118.2(12) . .
C65 C64 C67 117.8(11) . .
C63 C64 C67 123.9(11) . .
C64 C65 C66 120.6(12) . .
C64 C65 H65 119.7 . .
C66 C65 H65 119.7 . .
C61 C66 C65 120.9(11) . .
C61 C66 H66 119.6 . .
C65 C66 H66 119.6 . .
C70 C67 C68 115.9(13) . .
C70 C67 C69 112.5(12) . .
C68 C67 C69 104.8(12) . .
C70 C67 C64 109.7(11) . .
C68 C67 C64 106.3(10) . .
C69 C67 C64 107.0(11) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C67 C70 H70A 109.5 . .
C67 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C67 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
N7 C7 N8 120.0(10) . .
N7 C7 Au 126.8(8) . .
N8 C7 Au 113.1(8) . .
C7 N7 C71 132.7(9) . .
C7 N7 H7 113.7 . .
C71 N7 H7 113.7 . .
N7 C71 C76 113.7(10) . .
N7 C71 C77 109.0(9) . .
C76 C71 C77 109.8(10) . .
N7 C71 C72 105.8(9) . .
C76 C71 C72 108.5(10) . .
C77 C71 C72 110.0(10) . .
C71 C72 C73 108.5(9) . .
C71 C72 H72A 110.0 . .
C73 C72 H72A 110.0 . .
C71 C72 H72B 110.0 . .
C73 C72 H72B 110.0 . .
H72A C72 H72B 108.4 . .
C79 C73 C74 110.7(11) . .
C79 C73 C72 109.0(10) . .
C74 C73 C72 108.1(10) . .
C79 C73 H73 109.7 . .
C74 C73 H73 109.7 . .
C72 C73 H73 109.7 . .
C73 C74 C75 110.0(11) . .
C73 C74 H74A 109.7 . .
C75 C74 H74A 109.7 . .
C73 C74 H74B 109.7 . .
C75 C74 H74B 109.7 . .
H74A C74 H74B 108.2 . .
C80 C75 C74 111.2(12) . .
C80 C75 C76 111.2(12) . .
C74 C75 C76 105.7(11) . .
C80 C75 H75 109.5 . .
C74 C75 H75 109.5 . .
C76 C75 H75 109.5 . .
C71 C76 C75 109.4(10) . .
C71 C76 H76A 109.8 . .
C75 C76 H76A 109.8 . .
C71 C76 H76B 109.8 . .
C75 C76 H76B 109.8 . .
H76A C76 H76B 108.2 . .
C71 C77 C78 110.5(10) . .
C71 C77 H77A 109.5 . .
C78 C77 H77A 109.5 . .
C71 C77 H77B 109.5 . .
C78 C77 H77B 109.5 . .
H77A C77 H77B 108.1 . .
C80 C78 C79 110.9(11) . .
C80 C78 C77 109.4(10) . .
C79 C78 C77 108.1(10) . .
C80 C78 H78 109.5 . .
C79 C78 H78 109.5 . .
C77 C78 H78 109.5 . .
C73 C79 C78 109.7(10) . .
C73 C79 H79A 109.7 . .
C78 C79 H79A 109.7 . .
C73 C79 H79B 109.7 . .
C78 C79 H79B 109.7 . .
H79A C79 H79B 108.2 . .
C75 C80 C78 109.5(11) . .
C75 C80 H80A 109.8 . .
C78 C80 H80A 109.8 . .
C75 C80 H80B 109.8 . .
C78 C80 H80B 109.8 . .
H80A C80 H80B 108.2 . .
C7 N8 C81 126.7(10) . .
C7 N8 H8 116.6 . .
C81 N8 H8 116.6 . .
C82 C81 C86 122.9(10) . .
C82 C81 N8 120.4(10) . .
C86 C81 N8 116.4(10) . .
C81 C82 C83 117.5(11) . .
C81 C82 C821 122.2(10) . .
C83 C82 C821 120.3(11) . .
C84 C83 C82 121.1(12) . .
C84 C83 H83 119.5 . .
C82 C83 H83 119.5 . .
C85 C84 C83 120.3(11) . .
C85 C84 H84 119.8 . .
C83 C84 H84 119.8 . .
C84 C85 C86 122.2(12) . .
C84 C85 H85 118.9 . .
C86 C85 H85 118.9 . .
C81 C86 C85 116.0(11) . .
C81 C86 C861 122.9(10) . .
C85 C86 C861 121.1(11) . .
C82 C821 H82A 109.5 . .
C82 C821 H82B 109.5 . .
H82A C821 H82B 109.5 . .
C82 C821 H82C 109.5 . .
H82A C821 H82C 109.5 . .
H82B C821 H82C 109.5 . .
C86 C861 H86A 109.5 . .
C86 C861 H86B 109.5 . .
H86A C861 H86B 109.5 . .
C86 C861 H86C 109.5 . .
H86A C861 H86C 109.5 . .
H86B C861 H86C 109.5 . .
F6B Sb F1 95.7(9) . .
F6B Sb F4 84.1(12) . .
F1 Sb F4 63.3(11) . .
F6B Sb F9B 97.4(9) . .
F1 Sb F9B 98.6(8) . .
F4 Sb F9B 161.8(11) . .
F6B Sb F9A 155.4(10) . .
F1 Sb F9A 87.7(9) . .
F4 Sb F9A 118.7(12) . .
F9B Sb F9A 58.1(8) . .
F6B Sb F3 115.6(9) . .
F1 Sb F3 89.5(8) . .
F4 Sb F3 42.8(9) . .
F9B Sb F3 145.1(8) . .
F9A Sb F3 88.7(8) . .
F6B Sb F2 92.7(8) . .
F1 Sb F2 170.6(7) . .
F4 Sb F2 113.5(10) . .
F9B Sb F2 84.5(6) . .
F9A Sb F2 86.4(7) . .
F3 Sb F2 83.1(5) . .
F6B Sb F8 64.9(12) . .
F1 Sb F8 101.7(12) . .
F4 Sb F8 144.7(15) . .
F9B Sb F8 32.5(10) . .
F9A Sb F8 90.5(13) . .
F3 Sb F8 168.7(11) . .
F2 Sb F8 85.7(10) . .
F6B Sb F7 31(2) . .
F1 Sb F7 91(2) . .
F4 Sb F7 110(2) . .
F9B Sb F7 67(2) . .
F9A Sb F7 125(2) . .
F3 Sb F7 147(2) . .
F2 Sb F7 98(2) . .
F8 Sb F7 36(2) . .
F6B Sb F5 32.7(8) . .
F1 Sb F5 102.3(9) . .
F4 Sb F5 60.7(11) . .
F9B Sb F5 126.9(8) . .
F9A Sb F5 167.2(9) . .
F3 Sb F5 83.5(8) . .
F2 Sb F5 82.6(7) . .
F8 Sb F5 95.2(12) . .
F7 Sb F5 64(2) . .
F6B Sb F6A 82.3(11) . .
F1 Sb F6A 22.9(9) . .
F4 Sb F6A 80.3(12) . .
F9B Sb F6A 81.9(9) . .
F9A Sb F6A 92.2(10) . .
F3 Sb F6A 112.0(9) . .
F2 Sb F6A 164.8(9) . .
F8 Sb F6A 79.2(12) . .
F7 Sb F6A 70(2) . .
F5 Sb F6A 100.1(10) . .
F6B Sb F10 176.1(10) . .
F1 Sb F10 81.1(9) . .
F4 Sb F10 92.4(12) . .
F9B Sb F10 85.4(8) . .
F9A Sb F10 27.4(7) . .
F3 Sb F10 62.2(8) . .
F2 Sb F10 90.3(7) . .
F8 Sb F10 117.9(13) . .
F7 Sb F10 150(2) . .
F5 Sb F10 145.6(10) . .
F6A Sb F10 95.4(11) . .
F6A F1 Sb 91(3) . .
F4 F3 Sb 67.0(13) . .
F3 F4 Sb 70.2(14) . .
F6B F5 Sb 64.9(17) . .
F1 F6A Sb 66(3) . .
F7 F6B F5 164(5) . .
F7 F6B Sb 83(4) . .
F5 F6B Sb 82.4(19) . .
F6B F7 F8 130(7) . .
F6B F7 Sb 66(4) . .
F8 F7 Sb 72(4) . .
F9B F8 F7 139(5) . .
F9B F8 Sb 71(2) . .
F7 F8 Sb 72(4) . .
F10 F9A Sb 84(2) . .
F8 F9B Sb 77(2) . .
F9A F10 Sb 69(2) . .
C102 C101 C105 100(5) . .
C102 C101 C106 148(5) . .
C105 C101 C106 49(3) . .
C102 C101 C103 32(3) . .
C105 C101 C103 68(4) . .
C106 C101 C103 116(3) . .
C101 C102 C103 117(5) . .
C101 C102 C105 43(3) . .
C103 C102 C105 74(3) . .
C102 C103 C104 123(4) . .
C102 C103 C105 69(3) . .
C104 C103 C105 54.3(19) . .
C102 C103 C101 31(2) . .
C104 C103 C101 92(3) . .
C105 C103 C101 38.5(19) . .
C106 C104 C105 62(3) 2_567 2_567
C106 C104 C103 148(4) 2_567 .
C105 C104 C103 149(5) 2_567 .
C106 C104 C105 131(5) 2_567 .
C105 C104 C105 72(5) 2_567 .
C103 C104 C105 80(3) . .
C106 C105 C104 54(3) . 2_567
C106 C105 C101 75(4) . .
C104 C105 C101 128(5) 2_567 .
C106 C105 C104 156(5) . .
C104 C105 C104 108(5) 2_567 .
C101 C105 C104 118(5) . .
C106 C105 C105 116(6) . 2_567
C104 C105 C105 64(4) 2_567 2_567
C101 C105 C105 152(6) . 2_567
C104 C105 C105 43(3) . 2_567
C106 C105 C102 112(5) . .
C104 C105 C102 161(4) 2_567 .
C101 C105 C102 37(3) . .
C104 C105 C102 82(3) . .
C105 C105 C102 123(5) 2_567 .
C106 C105 C103 146(5) . .
C104 C105 C103 151(5) 2_567 .
C101 C105 C103 74(4) . .
C104 C105 C103 45(2) . .
C105 C105 C103 88(4) 2_567 .
C102 C105 C103 36.4(17) . .
C104 C106 C105 64(3) 2_567 .
C104 C106 C101 119(4) 2_567 .
C105 C106 C101 56(3) . .
C92 C91 C96 116.2(14) . .
C92 C91 C97 121.5(16) . .
C96 C91 C97 122.3(17) . .
C93 C92 C91 122.8(16) . .
C93 C92 H92 118.6 . .
C91 C92 H92 118.6 . .
C92 C93 C94 120.6(17) . .
C92 C93 H93 119.7 . .
C94 C93 H93 119.7 . .
C95 C94 C93 118.9(15) . .
C95 C94 H94 120.6 . .
C93 C94 H94 120.6 . .
C94 C95 C96 120.9(16) . .
C94 C95 H95 119.5 . .
C96 C95 H95 119.5 . .
C91 C96 C95 120.6(15) . .
C91 C96 H96 119.7 . .
C95 C96 H96 119.7 . .
C91 C97 H97A 109.5 . .
C91 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
C91 C97 H97C 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au N1 2.008(9) .
Au C7 2.031(11) .
Au C62 2.090(11) .
Au C22 2.103(11) .
N1 C6 1.355(14) .
N1 C2 1.374(14) .
C2 C3 1.423(14) .
C2 C21 1.447(15) .
C3 N4 1.350(13) .
C3 H3 0.9300 .
N4 C5 1.322(14) .
C5 C6 1.396(15) .
C5 H5 0.9300 .
C6 C61 1.464(15) .
C21 C26 1.375(16) .
C21 C22 1.398(15) .
C22 C23 1.372(15) .
C23 C24 1.380(15) .
C23 H23 0.9300 .
C24 C25 1.354(16) .
C24 C27 1.545(16) .
C25 C26 1.385(16) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C30A 1.44(3) .
C27 C29 1.49(2) .
C27 C29A 1.51(3) .
C27 C30 1.55(2) .
C27 C28A 1.56(3) .
C27 C28 1.57(2) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C28A H28D 0.9600 .
C28A H28E 0.9600 .
C28A H28F 0.9600 .
C29A H29D 0.9600 .
C29A H29E 0.9600 .
C29A H29F 0.9600 .
C30A H30D 0.9600 .
C30A H30E 0.9600 .
C30A H30F 0.9600 .
C61 C66 1.354(15) .
C61 C62 1.415(14) .
C62 C63 1.363(15) .
C63 C64 1.393(15) .
C63 H63 0.9300 .
C64 C65 1.364(16) .
C64 C67 1.644(18) .
C65 C66 1.388(16) .
C65 H65 0.9300 .
C66 H66 0.9300 .
C67 C70 1.476(16) .
C67 C68 1.505(15) .
C67 C69 1.539(17) .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
C7 N7 1.287(13) .
C7 N8 1.333(12) .
N7 C71 1.483(13) .
N7 H7 0.8600 .
C71 C76 1.508(15) .
C71 C77 1.510(15) .
C71 C72 1.530(15) .
C72 C73 1.566(15) .
C72 H72A 0.9700 .
C72 H72B 0.9700 .
C73 C79 1.511(17) .
C73 C74 1.516(16) .
C73 H73 0.9800 .
C74 C75 1.531(18) .
C74 H74A 0.9700 .
C74 H74B 0.9700 .
C75 C80 1.482(18) .
C75 C76 1.573(15) .
C75 H75 0.9800 .
C76 H76A 0.9700 .
C76 H76B 0.9700 .
C77 C78 1.536(14) .
C77 H77A 0.9700 .
C77 H77B 0.9700 .
C78 C80 1.508(16) .
C78 C79 1.524(16) .
C78 H78 0.9800 .
C79 H79A 0.9700 .
C79 H79B 0.9700 .
C80 H80A 0.9700 .
C80 H80B 0.9700 .
N8 C81 1.453(13) .
N8 H8 0.8600 .
C81 C82 1.391(15) .
C81 C86 1.402(15) .
C82 C83 1.401(14) .
C82 C821 1.528(15) .
C83 C84 1.376(16) .
C83 H83 0.9300 .
C84 C85 1.349(16) .
C84 H84 0.9300 .
C85 C86 1.418(14) .
C85 H85 0.9300 .
C86 C861 1.480(15) .
C821 H82A 0.9600 .
C821 H82B 0.9600 .
C821 H82C 0.9600 .
C861 H86A 0.9600 .
C861 H86B 0.9600 .
C861 H86C 0.9600 .
Sb F6B 1.76(2) .
Sb F1 1.77(2) .
Sb F4 1.83(3) .
Sb F9B 1.850(15) .
Sb F9A 1.85(2) .
Sb F3 1.867(13) .
Sb F2 1.890(9) .
Sb F8 1.91(3) .
Sb F7 1.91(7) .
Sb F5 1.93(2) .
Sb F6A 1.94(3) .
Sb F10 1.97(2) .
F1 F6A 0.76(3) .
F3 F4 1.35(3) .
F5 F6B 1.05(2) .
F6B F7 1.00(7) .
F7 F8 1.17(7) .
F8 F9B 1.05(3) .
F9A F10 0.91(2) .
C101 C102 1.08(4) .
C101 C105 1.21(5) .
C101 C106 1.41(5) .
C101 C103 1.86(5) .
C102 C103 1.11(4) .
C102 C105 1.75(6) .
C103 C104 1.30(3) .
C103 C105 1.80(6) .
C104 C106 1.01(4) 2_567
C104 C105 1.13(5) 2_567
C104 C105 1.48(4) .
C105 C106 1.11(5) .
C105 C104 1.13(5) 2_567
C105 C105 1.56(10) 2_567
C106 C104 1.01(4) 2_567
C91 C92 1.379(19) .
C91 C96 1.383(19) .
C91 C97 1.481(18) .
C92 C93 1.351(18) .
C92 H92 0.9300 .
C93 C94 1.36(2) .
C93 H93 0.9300 .
C94 C95 1.354(19) .
C94 H94 0.9300 .
C95 C96 1.389(18) .
C95 H95 0.9300 .
C96 H96 0.9300 .
C97 H97A 0.9600 .
C97 H97B 0.9600 .
C97 H97C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 F10 0.93 2.48 3.19(3) 133.4 2_766
C5 H5 F9A 0.93 2.61 3.24(2) 124.9 .
C5 H5 F9B 0.93 2.38 3.29(2) 166.7 .
N8 H8 N4 0.86 2.18 3.008(13) 160.7 2_666
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
C6 N1 C2 C3 -0.3(16) . .
Au N1 C2 C3 -175.3(7) . .
C6 N1 C2 C21 178.0(10) . .
Au N1 C2 C21 2.9(12) . .
N1 C2 C3 N4 0.1(16) . .
C21 C2 C3 N4 -177.7(11) . .
C2 C3 N4 C5 2.3(16) . .
C3 N4 C5 C6 -4.7(17) . .
C2 N1 C6 C5 -1.8(16) . .
Au N1 C6 C5 173.2(8) . .
C2 N1 C6 C61 -179.7(10) . .
Au N1 C6 C61 -4.6(12) . .
N4 C5 C6 N1 4.4(17) . .
N4 C5 C6 C61 -178.1(11) . .
N1 C2 C21 C26 177.7(11) . .
C3 C2 C21 C26 -4(2) . .
N1 C2 C21 C22 -5.4(15) . .
C3 C2 C21 C22 172.4(11) . .
C26 C21 C22 C23 -2.8(17) . .
C2 C21 C22 C23 -179.7(10) . .
C26 C21 C22 Au -178.0(9) . .
C2 C21 C22 Au 5.1(13) . .
C21 C22 C23 C24 4.5(17) . .
Au C22 C23 C24 178.4(9) . .
C22 C23 C24 C25 -5.1(19) . .
C22 C23 C24 C27 177.0(11) . .
C23 C24 C25 C26 4.0(19) . .
C27 C24 C25 C26 -178.0(11) . .
C22 C21 C26 C25 2.0(18) . .
C2 C21 C26 C25 178.8(11) . .
C24 C25 C26 C21 -3(2) . .
C25 C24 C27 C30A -126.4(19) . .
C23 C24 C27 C30A 51(2) . .
C25 C24 C27 C29 56.8(19) . .
C23 C24 C27 C29 -125.4(17) . .
C25 C24 C27 C29A 110(2) . .
C23 C24 C27 C29A -72(2) . .
C25 C24 C27 C30 -64.0(19) . .
C23 C24 C27 C30 113.8(17) . .
C25 C24 C27 C28A -7(2) . .
C23 C24 C27 C28A 171.1(17) . .
C25 C24 C27 C28 179.8(16) . .
C23 C24 C27 C28 -2(2) . .
N1 C6 C61 C66 -177.7(10) . .
C5 C6 C61 C66 5(2) . .
N1 C6 C61 C62 0.2(15) . .
C5 C6 C61 C62 -177.3(11) . .
C66 C61 C62 C63 3.9(16) . .
C6 C61 C62 C63 -174.2(9) . .
C66 C61 C62 Au -178.0(8) . .
C6 C61 C62 Au 3.9(12) . .
C61 C62 C63 C64 0.8(16) . .
Au C62 C63 C64 -176.8(8) . .
C62 C63 C64 C65 -4.7(17) . .
C62 C63 C64 C67 171.8(10) . .
C63 C64 C65 C66 3.9(18) . .
C67 C64 C65 C66 -172.8(10) . .
C62 C61 C66 C65 -4.7(17) . .
C6 C61 C66 C65 173.2(11) . .
C64 C65 C66 C61 0.8(18) . .
C65 C64 C67 C70 -60.5(14) . .
C63 C64 C67 C70 123.0(13) . .
C65 C64 C67 C68 65.6(14) . .
C63 C64 C67 C68 -111.0(13) . .
C65 C64 C67 C69 177.1(11) . .
C63 C64 C67 C69 0.6(15) . .
N8 C7 N7 C71 -175.7(10) . .
Au C7 N7 C71 9.4(19) . .
C7 N7 C71 C76 -32.0(18) . .
C7 N7 C71 C77 90.8(15) . .
C7 N7 C71 C72 -151.0(12) . .
N7 C71 C72 C73 -176.1(9) . .
C76 C71 C72 C73 61.6(12) . .
C77 C71 C72 C73 -58.5(12) . .
C71 C72 C73 C79 59.6(12) . .
C71 C72 C73 C74 -60.8(13) . .
C79 C73 C74 C75 -56.3(14) . .
C72 C73 C74 C75 63.1(15) . .
C73 C74 C75 C80 57.6(14) . .
C73 C74 C75 C76 -63.2(15) . .
N7 C71 C76 C75 178.8(11) . .
C77 C71 C76 C75 56.4(14) . .
C72 C71 C76 C75 -63.8(14) . .
C80 C75 C76 C71 -57.5(15) . .
C74 C75 C76 C71 63.4(15) . .
N7 C71 C77 C78 175.6(9) . .
C76 C71 C77 C78 -59.2(13) . .
C72 C71 C77 C78 60.0(12) . .
C71 C77 C78 C80 60.4(14) . .
C71 C77 C78 C79 -60.5(13) . .
C74 C73 C79 C78 56.8(12) . .
C72 C73 C79 C78 -62.0(12) . .
C80 C78 C79 C73 -58.3(12) . .
C77 C78 C79 C73 61.7(13) . .
C74 C75 C80 C78 -58.6(14) . .
C76 C75 C80 C78 58.9(15) . .
C79 C78 C80 C75 59.1(14) . .
C77 C78 C80 C75 -60.0(14) . .
N7 C7 N8 C81 2.6(18) . .
Au C7 N8 C81 178.2(8) . .
C7 N8 C81 C82 71.1(15) . .
C7 N8 C81 C86 -114.5(13) . .
C86 C81 C82 C83 1.0(18) . .
N8 C81 C82 C83 175.0(10) . .
C86 C81 C82 C821 -176.0(11) . .
N8 C81 C82 C821 -2.0(17) . .
C81 C82 C83 C84 -0.6(17) . .
C821 C82 C83 C84 176.6(11) . .
C82 C83 C84 C85 0.8(17) . .
C83 C84 C85 C86 -1.6(18) . .
C82 C81 C86 C85 -1.7(17) . .
N8 C81 C86 C85 -175.9(9) . .
C82 C81 C86 C861 176.6(11) . .
N8 C81 C86 C861 2.4(16) . .
C84 C85 C86 C81 2.0(17) . .
C84 C85 C86 C861 -176.4(11) . .
F6B Sb F1 F6A 54(3) . .
F4 Sb F1 F6A 135(3) . .
F9B Sb F1 F6A -44(3) . .
F9A Sb F1 F6A -101(3) . .
F3 Sb F1 F6A 170(3) . .
F8 Sb F1 F6A -11(3) . .
F7 Sb F1 F6A 23(4) . .
F5 Sb F1 F6A 87(3) . .
F10 Sb F1 F6A -128(3) . .
F6B Sb F3 F4 46.7(18) . .
F1 Sb F3 F4 -49.4(17) . .
F9B Sb F3 F4 -153.7(17) . .
F9A Sb F3 F4 -137.1(17) . .
F2 Sb F3 F4 136.3(16) . .
F8 Sb F3 F4 137(6) . .
F7 Sb F3 F4 42(4) . .
F5 Sb F3 F4 53.1(16) . .
F6A Sb F3 F4 -45.3(19) . .
F10 Sb F3 F4 -129.6(18) . .
F6B Sb F4 F3 -138.7(16) . .
F1 Sb F4 F3 121.9(18) . .
F9B Sb F4 F3 125(3) . .
F9A Sb F4 F3 50.9(18) . .
F2 Sb F4 F3 -48.4(16) . .
F8 Sb F4 F3 -166.7(19) . .
F7 Sb F4 F3 -157(2) . .
F5 Sb F4 F3 -114.5(17) . .
F6A Sb F4 F3 138.1(17) . .
F10 Sb F4 F3 43.0(15) . .
Sb F5 F6B F7 -24(19) . .
F1 Sb F6B F7 -83(4) . .
F4 Sb F6B F7 -145(4) . .
F9B Sb F6B F7 17(4) . .
F9A Sb F6B F7 14(6) . .
F3 Sb F6B F7 -175(4) . .
F2 Sb F6B F7 102(4) . .
F8 Sb F6B F7 18(4) . .
F5 Sb F6B F7 173(5) . .
F6A Sb F6B F7 -64(4) . .
F1 Sb F6B F5 103.9(18) . .
F4 Sb F6B F5 41.6(19) . .
F9B Sb F6B F5 -156.7(17) . .
F9A Sb F6B F5 -159(2) . .
F3 Sb F6B F5 12(2) . .
F2 Sb F6B F5 -71.8(17) . .
F8 Sb F6B F5 -156(2) . .
F7 Sb F6B F5 -173(5) . .
F6A Sb F6B F5 122.6(19) . .
F5 F6B F7 F8 -12(26) . .
Sb F6B F7 F8 -36(8) . .
F5 F6B F7 Sb 24(19) . .
F6B F7 F8 F9B 59(13) . .
Sb F7 F8 F9B 25(7) . .
F6B F7 F8 Sb 34(8) . .
F6B Sb F9A F10 -174(2) . .
F1 Sb F9A F10 -75(2) . .
F4 Sb F9A F10 -17(3) . .
F9B Sb F9A F10 -177(3) . .
F3 Sb F9A F10 14(2) . .
F2 Sb F9A F10 98(2) . .
F8 Sb F9A F10 -177(2) . .
F7 Sb F9A F10 -165(3) . .
F5 Sb F9A F10 67(5) . .
F6A Sb F9A F10 -98(2) . .
F7 F8 F9B Sb -26(8) . .
F6B Sb F9B F8 1(2) . .
F1 Sb F9B F8 98(2) . .
F4 Sb F9B F8 95(4) . .
F9A Sb F9B F8 -180(2) . .
F3 Sb F9B F8 -160(2) . .
F2 Sb F9B F8 -91(2) . .
F7 Sb F9B F8 11(3) . .
F5 Sb F9B F8 -14(3) . .
F6A Sb F9B F8 83(2) . .
F10 Sb F9B F8 179(2) . .
C105 C101 C102 C103 -11(6) . .
C106 C101 C102 C103 0(11) . .
C106 C101 C102 C105 10(6) . .
C103 C101 C102 C105 11(6) . .
C101 C102 C103 C104 3(7) . .
C105 C102 C103 C104 -5(4) . .
C101 C102 C103 C105 7(4) . .
C105 C102 C103 C101 -7(4) . .
C105 C101 C103 C102 169(6) . .
C106 C101 C103 C102 180(6) . .
C102 C101 C103 C104 -178(5) . .
C105 C101 C103 C104 -9(3) . .
C106 C101 C103 C104 2(3) . .
C102 C101 C103 C105 -169(6) . .
C106 C101 C103 C105 11(3) . .
C102 C103 C104 C106 176(6) . 2_567
C105 C103 C104 C106 171(8) . 2_567
C101 C103 C104 C106 178(7) . 2_567
C102 C103 C104 C105 -22(10) . 2_567
C105 C103 C104 C105 -27(8) . 2_567
C101 C103 C104 C105 -20(8) . 2_567
C102 C103 C104 C105 5(4) . .
C101 C103 C104 C105 7(3) . .
C102 C101 C105 C106 173(4) . .
C103 C101 C105 C106 167(3) . .
C102 C101 C105 C104 163(5) . 2_567
C106 C101 C105 C104 -10(5) . 2_567
C103 C101 C105 C104 157(6) . 2_567
C102 C101 C105 C104 15(6) . .
C106 C101 C105 C104 -158(6) . .
C103 C101 C105 C104 9(3) . .
C102 C101 C105 C105 56(14) . 2_567
C106 C101 C105 C105 -117(14) . 2_567
C103 C101 C105 C105 50(13) . 2_567
C106 C101 C105 C102 -173(4) . .
C103 C101 C105 C102 -6(4) . .
C102 C101 C105 C103 6(4) . .
C106 C101 C105 C103 -167(3) . .
C106 C104 C105 C106 57(14) 2_567 .
C105 C104 C105 C106 36(11) 2_567 .
C103 C104 C105 C106 -130(13) . .
C106 C104 C105 C104 21(6) 2_567 2_567
C105 C104 C105 C104 0.003(6) 2_567 2_567
C103 C104 C105 C104 -166(4) . 2_567
C106 C104 C105 C101 175(5) 2_567 .
C105 C104 C105 C101 154(7) 2_567 .
C103 C104 C105 C101 -12(5) . .
C106 C104 C105 C105 21(6) 2_567 2_567
C103 C104 C105 C105 -166(4) . 2_567
C106 C104 C105 C102 -176(4) 2_567 .
C105 C104 C105 C102 163(4) 2_567 .
C103 C104 C105 C102 -3(2) . .
C106 C104 C105 C103 -173(6) 2_567 .
C105 C104 C105 C103 166(4) 2_567 .
C101 C102 C105 C106 -7(5) . .
C103 C102 C105 C106 163(5) . .
C101 C102 C105 C104 -46(14) . 2_567
C103 C102 C105 C104 125(15) . 2_567
C103 C102 C105 C101 170(6) . .
C101 C102 C105 C104 -167(5) . .
C103 C102 C105 C104 3(3) . .
C101 C102 C105 C105 -153(8) . 2_567
C103 C102 C105 C105 17(5) . 2_567
C101 C102 C105 C103 -170(6) . .
C102 C103 C105 C106 -29(8) . .
C104 C103 C105 C106 146(9) . .
C101 C103 C105 C106 -23(6) . .
C102 C103 C105 C104 -147(9) . 2_567
C104 C103 C105 C104 28(9) . 2_567
C101 C103 C105 C104 -141(10) . 2_567
C102 C103 C105 C101 -6(4) . .
C104 C103 C105 C101 169(4) . .
C102 C103 C105 C104 -175(4) . .
C101 C103 C105 C104 -169(4) . .
C102 C103 C105 C105 -166(4) . 2_567
C104 C103 C105 C105 10(3) . 2_567
C101 C103 C105 C105 -159(6) . 2_567
C104 C103 C105 C102 175(4) . .
C101 C103 C105 C102 6(4) . .
C101 C105 C106 C104 -170(5) . 2_567
C104 C105 C106 C104 -44(13) . 2_567
C105 C105 C106 C104 -17(5) 2_567 2_567
C102 C105 C106 C104 -166(4) . 2_567
C103 C105 C106 C104 -147(8) . 2_567
C104 C105 C106 C101 170(5) 2_567 .
C104 C105 C106 C101 126(13) . .
C105 C105 C106 C101 153(7) 2_567 .
C102 C105 C106 C101 5(3) . .
C103 C105 C106 C101 23(6) . .
C102 C101 C106 C104 -4(11) . 2_567
C105 C101 C106 C104 10(5) . 2_567
C103 C101 C106 C104 -4(5) . 2_567
C102 C101 C106 C105 -14(8) . .
C103 C101 C106 C105 -14(4) . .
C96 C91 C92 C93 2(2) . .
C97 C91 C92 C93 -178.8(14) . .
C91 C92 C93 C94 -2(2) . .
C92 C93 C94 C95 0(2) . .
C93 C94 C95 C96 2(2) . .
C92 C91 C96 C95 0(2) . .
C97 C91 C96 C95 -179.1(13) . .
C94 C95 C96 C91 -2(2) . .
