#------------------------------------------------------------------------------
#$Date: 2019-11-25 15:44:32 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241237 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/08/4130879.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_4130879
loop_
_publ_author_name
'Kumar, Roopender'
'Linden, Anthony'
'Nevado, Cristina'
_publ_section_title
;
 Evidence for Direct Transmetalation of AuIII-F with Boronic
 Acids.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13790
_journal_page_last               13793
_journal_paper_doi               10.1021/jacs.6b07763
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety
'C32 H33 Au F N, 1.17(C H2 Cl2), 0.33 (C5 H12)'
_chemical_formula_sum            'C34.83 H39.33 Au Cl2.33 F N'
_chemical_formula_weight         770.69
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            48
_cell_length_a                   31.0475(2)
_cell_length_b                   31.0475(2)
_cell_length_c                   41.4313(4)
_cell_measurement_reflns_used    43709
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      25.4920
_cell_measurement_theta_min      2.4130
_cell_volume                     39937.6(5)
_computing_cell_refinement
'CrysAlisPro, Version 1.171.38.41o (Rigaku Oxford Diffraction, 2015)'
_computing_data_collection
'CrysAlisPro, Version 1.171.38.41o (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction
'CrysAlisPro, Version 1.171.38.41o (Rigaku Oxford Diffraction, 2015)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2014 and PLATON (Spek, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            205574
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.541
_diffrn_reflns_theta_min         2.174
_exptl_absorpt_coefficient_mu    4.637
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Empirical absorption correction using spherical harmonics,
implemented in the SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.38.41o (Rigaku Oxford Diffraction, 2015).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       plate
_exptl_crystal_F_000             18384
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.876
_refine_diff_density_min         -1.508
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1240
_refine_ls_number_reflns         23571
_refine_ls_number_restraints     1074
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0356P)²+391.1380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1120
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15612
_reflns_number_total             23576
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b07763_si_012.cif
_cod_data_source_block           NV1608
_cod_original_cell_volume        39937.5(7)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4130879
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.829
_oxdiff_exptl_absorpt_empirical_full_max 1.434
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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
Au1 Au 0.23503(2) 0.54543(2) 0.38851(2) 0.03571(7) Uani 1 1 d . . . . .
F1 F 0.20973(14) 0.60627(12) 0.39216(9) 0.0534(11) Uani 1 1 d . . . . .
N1 N 0.17583(18) 0.51269(17) 0.38625(12) 0.0391(13) Uani 1 1 d . . . . .
C1 C 0.1376(2) 0.5315(3) 0.38430(17) 0.0499(18) Uani 1 1 d . . . . .
H1 H 0.1360 0.5620 0.3838 0.060 Uiso 1 1 calc R U . . .
C2 C 0.1003(2) 0.5082(3) 0.38292(18) 0.0546(19) Uani 1 1 d . . . . .
H2 H 0.0732 0.5221 0.3810 0.065 Uiso 1 1 calc R U . . .
C3 C 0.1030(3) 0.4641(3) 0.38435(18) 0.056(2) Uani 1 1 d . . . . .
H3 H 0.0773 0.4476 0.3833 0.067 Uiso 1 1 calc R U . . .
C4 C 0.1421(2) 0.4430(2) 0.38728(16) 0.0455(17) Uani 1 1 d . . . . .
C5 C 0.1791(2) 0.4683(2) 0.38701(15) 0.0402(15) Uani 1 1 d . . . . .
C6 C 0.1424(3) 0.3945(2) 0.39137(19) 0.058(2) Uani 1 1 d . . . . .
H6A H 0.1128 0.3839 0.3926 0.087 Uiso 1 1 calc R U . . .
H6B H 0.1578 0.3870 0.4112 0.087 Uiso 1 1 calc R U . . .
H6C H 0.1570 0.3813 0.3729 0.087 Uiso 1 1 calc R U . . .
C7 C 0.2247(2) 0.45379(19) 0.38734(14) 0.0344(14) Uani 1 1 d . . . . .
C8 C 0.2558(2) 0.4862(2) 0.38673(14) 0.0363(14) Uani 1 1 d . . . . .
C9 C 0.3001(2) 0.47958(18) 0.38609(13) 0.0325(14) Uani 1 1 d . . . . .
C10 C 0.3144(2) 0.43713(19) 0.38540(14) 0.0374(14) Uani 1 1 d . . . . .
H10 H 0.3443 0.4312 0.3843 0.045 Uiso 1 1 calc R U . . .
C11 C 0.2848(2) 0.40316(19) 0.38625(14) 0.0367(14) Uani 1 1 d . . . . .
C12 C 0.2411(2) 0.4110(2) 0.38686(14) 0.0381(15) Uani 1 1 d . . . . .
H12 H 0.2217 0.3874 0.3870 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3247(2) 0.5202(2) 0.38685(15) 0.0386(15) Uani 1 1 d . . . . .
C14 C 0.2984(2) 0.5578(2) 0.38858(14) 0.0361(14) Uani 1 1 d . . . . .
C15 C 0.3178(2) 0.5980(2) 0.39082(14) 0.0391(15) Uani 1 1 d . . . . .
H15 H 0.3002 0.6229 0.3928 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3626(2) 0.6027(2) 0.39031(16) 0.0451(17) Uani 1 1 d . . . . .
C17 C 0.3875(3) 0.5652(2) 0.38754(16) 0.0493(18) Uani 1 1 d . . . . .
H17 H 0.4179 0.5678 0.3865 0.059 Uiso 1 1 calc R U . . .
C18 C 0.3690(2) 0.5242(2) 0.38620(15) 0.0427(16) Uani 1 1 d . . . . .
H18 H 0.3867 0.4994 0.3849 0.051 Uiso 1 1 calc R U . . .
C19 C 0.3012(2) 0.3578(2) 0.38708(15) 0.0386(15) Uani 1 1 d . . . . .
C20 C 0.3362(2) 0.3451(2) 0.36878(17) 0.0470(17) Uani 1 1 d . . . . .
H20 H 0.3498 0.3653 0.3549 0.056 Uiso 1 1 calc R U . . .
C21 C 0.3515(2) 0.3033(2) 0.37052(18) 0.0488(18) Uani 1 1 d . . . . .
H21 H 0.3759 0.2955 0.3580 0.059 Uiso 1 1 calc R U . . .
C22 C 0.3322(3) 0.2722(2) 0.39014(18) 0.0491(18) Uani 1 1 d . . . . .
C23 C 0.2966(3) 0.2851(2) 0.40768(17) 0.0515(19) Uani 1 1 d . . . . .
H23 H 0.2823 0.2647 0.4209 0.062 Uiso 1 1 calc R U . . .
C24 C 0.2811(2) 0.3272(2) 0.40659(16) 0.0457(17) Uani 1 1 d . . . . .
H24 H 0.2568 0.3350 0.4192 0.055 Uiso 1 1 calc R U . . .
C25 C 0.3485(2) 0.22586(19) 0.39088(17) 0.064(2) Uani 1 1 d D . . . .
C26A C 0.3959(3) 0.2273(4) 0.4003(3) 0.087(3) Uani 0.667(8) 1 d D U P A 1
H26A H 0.4122 0.2427 0.3837 0.131 Uiso 0.667(8) 1 calc R U P A 1
H26B H 0.4069 0.1979 0.4024 0.131 Uiso 0.667(8) 1 calc R U P A 1
H26C H 0.3989 0.2424 0.4210 0.131 Uiso 0.667(8) 1 calc R U P A 1
C27A C 0.3449(4) 0.2064(3) 0.35712(19) 0.084(3) Uani 0.667(8) 1 d D U P A 1
H27A H 0.3145 0.2039 0.3511 0.127 Uiso 0.667(8) 1 calc R U P A 1
H27B H 0.3582 0.1777 0.3570 0.127 Uiso 0.667(8) 1 calc R U P A 1
H27C H 0.3598 0.2250 0.3416 0.127 Uiso 0.667(8) 1 calc R U P A 1
C28A C 0.3245(4) 0.1968(3) 0.4144(3) 0.084(3) Uani 0.667(8) 1 d D U P A 1
H28A H 0.3253 0.2095 0.4360 0.126 Uiso 0.667(8) 1 calc R U P A 1
H28B H 0.3383 0.1684 0.4149 0.126 Uiso 0.667(8) 1 calc R U P A 1
H28C H 0.2945 0.1937 0.4074 0.126 Uiso 0.667(8) 1 calc R U P A 1
C26B C 0.3909(4) 0.2180(7) 0.3733(5) 0.086(3) Uani 0.333(8) 1 d D U P A 2
H26D H 0.3866 0.2216 0.3500 0.129 Uiso 0.333(8) 1 calc R U P A 2
H26E H 0.4009 0.1886 0.3777 0.129 Uiso 0.333(8) 1 calc R U P A 2
H26F H 0.4125 0.2386 0.3809 0.129 Uiso 0.333(8) 1 calc R U P A 2
C27B C 0.3141(5) 0.1966(6) 0.3762(5) 0.085(3) Uani 0.333(8) 1 d D U P A 2
H27D H 0.2870 0.2001 0.3880 0.127 Uiso 0.333(8) 1 calc R U P A 2
H27E H 0.3236 0.1665 0.3776 0.127 Uiso 0.333(8) 1 calc R U P A 2
H27F H 0.3097 0.2043 0.3535 0.127 Uiso 0.333(8) 1 calc R U P A 2
C28B C 0.3543(8) 0.2131(7) 0.4263(2) 0.086(3) Uani 0.333(8) 1 d D U P A 2
H28D H 0.3777 0.2301 0.4358 0.129 Uiso 0.333(8) 1 calc R U P A 2
H28E H 0.3614 0.1824 0.4276 0.129 Uiso 0.333(8) 1 calc R U P A 2
H28F H 0.3275 0.2187 0.4381 0.129 Uiso 0.333(8) 1 calc R U P A 2
C29 C 0.3852(3) 0.6466(2) 0.39328(19) 0.057(2) Uani 1 1 d . . . . .
C30 C 0.4080(3) 0.6483(3) 0.4259(2) 0.078(3) Uani 1 1 d . . . . .
H30A H 0.4200 0.6772 0.4292 0.117 Uiso 1 1 calc R U . . .
H30B H 0.4312 0.6270 0.4264 0.117 Uiso 1 1 calc R U . . .
H30C H 0.3873 0.6419 0.4431 0.117 Uiso 1 1 calc R U . . .
C31 C 0.3526(3) 0.6839(3) 0.3927(3) 0.087(3) Uani 1 1 d . . . . .
H31A H 0.3680 0.7113 0.3947 0.130 Uiso 1 1 calc R U . . .
H31B H 0.3324 0.6807 0.4107 0.130 Uiso 1 1 calc R U . . .
H31C H 0.3368 0.6834 0.3722 0.130 Uiso 1 1 calc R U . . .
C32 C 0.4169(4) 0.6523(3) 0.3661(3) 0.101(4) Uani 1 1 d . . . . .
H32A H 0.4399 0.6309 0.3681 0.151 Uiso 1 1 calc R U . . .
H32B H 0.4293 0.6813 0.3672 0.151 Uiso 1 1 calc R U . . .
H32C H 0.4021 0.6485 0.3454 0.151 Uiso 1 1 calc R U . . .
Au2 Au 0.23311(2) 0.43453(2) 0.46935(2) 0.03515(7) Uani 1 1 d . . . . .
F2 F 0.22119(12) 0.36997(11) 0.46709(9) 0.0463(9) Uani 1 1 d . . . . .
N2 N 0.30095(17) 0.43198(16) 0.46789(12) 0.0366(12) Uani 1 1 d . . . . .
C41 C 0.3239(2) 0.3958(2) 0.46594(15) 0.0400(15) Uani 1 1 d . . . . .
H41 H 0.3095 0.3688 0.4654 0.048 Uiso 1 1 calc R U . . .
C42 C 0.3678(2) 0.3970(2) 0.46475(17) 0.0485(18) Uani 1 1 d . . . . .
H42 H 0.3839 0.3712 0.4624 0.058 Uiso 1 1 calc R U . . .
C43 C 0.3883(2) 0.4359(2) 0.46691(17) 0.0498(18) Uani 1 1 d . . . . .
H43 H 0.4189 0.4367 0.4666 0.060 Uiso 1 1 calc R U . . .
C44 C 0.3657(2) 0.4742(2) 0.46961(15) 0.0409(15) Uani 1 1 d . . . . .
C45 C 0.3208(2) 0.47180(19) 0.46922(13) 0.0334(14) Uani 1 1 d . . . . .
C46 C 0.3906(2) 0.5158(2) 0.47309(19) 0.0528(19) Uani 1 1 d . . . . .
H46A H 0.3805 0.5313 0.4923 0.079 Uiso 1 1 calc R U . . .
H46B H 0.3860 0.5336 0.4539 0.079 Uiso 1 1 calc R U . . .
H46C H 0.4213 0.5093 0.4754 0.079 Uiso 1 1 calc R U . . .
C47 C 0.2898(2) 0.50766(19) 0.47007(13) 0.0322(14) Uani 1 1 d . . . . .
C48 C 0.2471(2) 0.4956(2) 0.47055(13) 0.0367(15) Uani 1 1 d . . . . .
C49 C 0.2120(2) 0.5244(2) 0.47082(14) 0.0380(15) Uani 1 1 d . . . . .
C50 C 0.2217(2) 0.5683(2) 0.47132(15) 0.0417(16) Uani 1 1 d . . . . .
H50 H 0.1990 0.5889 0.4719 0.050 Uiso 1 1 calc R U . . .
C51 C 0.2647(2) 0.5823(2) 0.47091(14) 0.0396(15) Uani 1 1 d . . . . .
C52 C 0.2981(2) 0.5524(2) 0.47029(14) 0.0369(15) Uani 1 1 d . . . . .
H52 H 0.3271 0.5622 0.4700 0.044 Uiso 1 1 calc R U . . .
C53 C 0.1703(2) 0.5024(2) 0.47150(15) 0.0403(15) Uani 1 1 d . . . . .
C54 C 0.1721(2) 0.4570(2) 0.47173(14) 0.0399(15) Uani 1 1 d . . . . .
C55 C 0.1354(2) 0.4324(2) 0.47422(15) 0.0424(16) Uani 1 1 d . . . . .
H55 H 0.1378 0.4019 0.4749 0.051 Uiso 1 1 calc R U . . .
C56 C 0.0948(2) 0.4513(3) 0.47574(17) 0.0509(18) Uani 1 1 d . . . . .
C57 C 0.0928(2) 0.4963(3) 0.47468(18) 0.0535(19) Uani 1 1 d . . . . .
H57 H 0.0655 0.5100 0.4755 0.064 Uiso 1 1 calc R U . . .
C58 C 0.1294(2) 0.5215(3) 0.47248(17) 0.0521(19) Uani 1 1 d . . . . .
H58 H 0.1268 0.5519 0.4716 0.062 Uiso 1 1 calc R U . . .
C59 C 0.2748(2) 0.6294(2) 0.47182(15) 0.0407(16) Uani 1 1 d . . . . .
C60 C 0.3115(2) 0.6446(2) 0.48652(16) 0.0452(17) Uani 1 1 d . . . . .
H60 H 0.3308 0.6248 0.4963 0.054 Uiso 1 1 calc R U . . .
C61 C 0.3207(2) 0.6883(2) 0.48728(17) 0.0481(17) Uani 1 1 d . . . . .
H61 H 0.3463 0.6977 0.4977 0.058 Uiso 1 1 calc R U . . .
C62 C 0.2941(3) 0.7187(2) 0.47334(18) 0.055(2) Uani 1 1 d . . . . .
C63 C 0.2568(3) 0.7027(2) 0.45903(19) 0.063(2) Uani 1 1 d . . . . .
H63 H 0.2371 0.7225 0.4497 0.076 Uiso 1 1 calc R U . . .
C64 C 0.2470(3) 0.6590(2) 0.45786(18) 0.056(2) Uani 1 1 d . . . . .
H64 H 0.2214 0.6495 0.4475 0.067 Uiso 1 1 calc R U . . .
C65 C 0.3037(2) 0.76712(19) 0.47223(16) 0.068(2) Uani 1 1 d D . . . .
C66A C 0.2704(3) 0.7910(3) 0.4926(2) 0.099(3) Uani 0.863(10) 1 d D U P B 1
H66A H 0.2414 0.7842 0.4847 0.149 Uiso 0.863(10) 1 calc R U P B 1
H66B H 0.2753 0.8221 0.4909 0.149 Uiso 0.863(10) 1 calc R U P B 1
H66C H 0.2730 0.7820 0.5152 0.149 Uiso 0.863(10) 1 calc R U P B 1
C67A C 0.3484(3) 0.7776(3) 0.4852(3) 0.099(3) Uani 0.863(10) 1 d D U P B 1
H67A H 0.3500 0.7697 0.5081 0.149 Uiso 0.863(10) 1 calc R U P B 1
H67B H 0.3538 0.8086 0.4829 0.149 Uiso 0.863(10) 1 calc R U P B 1
H67C H 0.3700 0.7614 0.4730 0.149 Uiso 0.863(10) 1 calc R U P B 1
C68A C 0.3005(4) 0.7832(3) 0.43754(17) 0.099(3) Uani 0.863(10) 1 d D U P B 1
H68A H 0.3191 0.7658 0.4236 0.149 Uiso 0.863(10) 1 calc R U P B 1
H68B H 0.3096 0.8134 0.4366 0.149 Uiso 0.863(10) 1 calc R U P B 1
H68C H 0.2706 0.7808 0.4301 0.149 Uiso 0.863(10) 1 calc R U P B 1
C66B C 0.2656(11) 0.7960(13) 0.4636(12) 0.100(4) Uani 0.137(10) 1 d D U P B 2
H66D H 0.2527 0.7861 0.4433 0.150 Uiso 0.137(10) 1 calc R U P B 2
H66E H 0.2756 0.8257 0.4611 0.150 Uiso 0.137(10) 1 calc R U P B 2
H66F H 0.2441 0.7947 0.4809 0.150 Uiso 0.137(10) 1 calc R U P B 2
C67B C 0.3228(15) 0.7827(16) 0.5041(6) 0.099(4) Uani 0.137(10) 1 d D U P B 2
H67D H 0.3001 0.7956 0.5173 0.149 Uiso 0.137(10) 1 calc R U P B 2
H67E H 0.3451 0.8043 0.4998 0.149 Uiso 0.137(10) 1 calc R U P B 2
H67F H 0.3355 0.7582 0.5156 0.149 Uiso 0.137(10) 1 calc R U P B 2
C68B C 0.3379(12) 0.7717(17) 0.4460(9) 0.099(4) Uani 0.137(10) 1 d D U P B 2
H68D H 0.3653 0.7603 0.4538 0.149 Uiso 0.137(10) 1 calc R U P B 2
H68E H 0.3413 0.8022 0.4404 0.149 Uiso 0.137(10) 1 calc R U P B 2
H68F H 0.3289 0.7556 0.4268 0.149 Uiso 0.137(10) 1 calc R U P B 2
C69 C 0.05397(19) 0.4242(2) 0.47998(14) 0.058(2) Uani 1 1 d D . . . .
C70A C 0.0158(12) 0.4518(15) 0.4907(13) 0.084(3) Uani 0.110(9) 1 d D U P C 1
H70A H -0.0045 0.4340 0.5030 0.126 Uiso 0.110(9) 1 calc R U P C 1
H70B H 0.0013 0.4636 0.4717 0.126 Uiso 0.110(9) 1 calc R U P C 1
H70C H 0.0262 0.4754 0.5044 0.126 Uiso 0.110(9) 1 calc R U P C 1
C71A C 0.0587(19) 0.3867(12) 0.5035(10) 0.082(3) Uani 0.110(9) 1 d D U P C 1
H71A H 0.0740 0.3965 0.5229 0.124 Uiso 0.110(9) 1 calc R U P C 1
H71B H 0.0752 0.3635 0.4933 0.124 Uiso 0.110(9) 1 calc R U P C 1
H71C H 0.0301 0.3760 0.5096 0.124 Uiso 0.110(9) 1 calc R U P C 1
C72A C 0.0440(19) 0.4060(17) 0.4466(6) 0.083(3) Uani 0.110(9) 1 d D U P C 1
H72A H 0.0200 0.3856 0.4481 0.125 Uiso 0.110(9) 1 calc R U P C 1
H72B H 0.0695 0.3910 0.4382 0.125 Uiso 0.110(9) 1 calc R U P C 1
H72C H 0.0363 0.4295 0.4320 0.125 Uiso 0.110(9) 1 calc R U P C 1
C70B C 0.0354(3) 0.4336(3) 0.51337(17) 0.083(3) Uani 0.890(9) 1 d D U P C 2
H70D H 0.0269 0.4640 0.5146 0.125 Uiso 0.890(9) 1 calc R U P C 2
H70E H 0.0573 0.4276 0.5298 0.125 Uiso 0.890(9) 1 calc R U P C 2
H70F H 0.0102 0.4153 0.5171 0.125 Uiso 0.890(9) 1 calc R U P C 2
C71B C 0.0628(3) 0.3758(2) 0.4777(2) 0.081(3) Uani 0.890(9) 1 d D U P C 2
H71D H 0.0362 0.3599 0.4823 0.121 Uiso 0.890(9) 1 calc R U P C 2
H71E H 0.0849 0.3678 0.4936 0.121 Uiso 0.890(9) 1 calc R U P C 2
H71F H 0.0730 0.3688 0.4560 0.121 Uiso 0.890(9) 1 calc R U P C 2
C72B C 0.0206(3) 0.4361(3) 0.45458(19) 0.085(3) Uani 0.890(9) 1 d D U P C 2
H72D H -0.0064 0.4210 0.4591 0.128 Uiso 0.890(9) 1 calc R U P C 2
H72E H 0.0311 0.4278 0.4332 0.128 Uiso 0.890(9) 1 calc R U P C 2
H72F H 0.0156 0.4673 0.4551 0.128 Uiso 0.890(9) 1 calc R U P C 2
Au3 Au 0.30653(2) 0.54220(2) 0.55307(2) 0.03324(7) Uani 1 1 d . . . . .
F3 F 0.34992(13) 0.59171(12) 0.55138(10) 0.0505(10) Uani 1 1 d . . . . .
N3 N 0.25020(17) 0.58014(17) 0.55280(11) 0.0360(12) Uani 1 1 d . . . . .
C81 C 0.2508(2) 0.6229(2) 0.55159(16) 0.0476(17) Uani 1 1 d . . . . .
H81 H 0.2777 0.6375 0.5519 0.057 Uiso 1 1 calc R U . . .
C82 C 0.2134(3) 0.6465(2) 0.54992(17) 0.055(2) Uani 1 1 d . . . . .
H82 H 0.2140 0.6770 0.5480 0.066 Uiso 1 1 calc R U . . .
C83 C 0.1752(3) 0.6244(3) 0.55110(17) 0.055(2) Uani 1 1 d . . . . .
H83 H 0.1490 0.6403 0.5506 0.065 Uiso 1 1 calc R U . . .
C84 C 0.1733(2) 0.5795(2) 0.55300(15) 0.0436(16) Uani 1 1 d . . . . .
C85 C 0.2123(2) 0.5572(2) 0.55383(14) 0.0371(14) Uani 1 1 d . . . . .
C86 C 0.1302(2) 0.5580(3) 0.5554(2) 0.062(2) Uani 1 1 d . . . . .
H86A H 0.1291 0.5404 0.5751 0.093 Uiso 1 1 calc R U . . .
H86B H 0.1256 0.5396 0.5365 0.093 Uiso 1 1 calc R U . . .
H86C H 0.1075 0.5799 0.5564 0.093 Uiso 1 1 calc R U . . .
C87 C 0.21997(19) 0.5098(2) 0.55398(14) 0.0329(13) Uani 1 1 d . . . . .
C88 C 0.26276(19) 0.4970(2) 0.55358(13) 0.0317(13) Uani 1 1 d . . . . .
C89 C 0.27692(19) 0.45487(19) 0.55258(13) 0.0294(13) Uani 1 1 d . . . . .
C90 C 0.2460(2) 0.4228(2) 0.55370(14) 0.0336(14) Uani 1 1 d . . . . .
H90 H 0.2546 0.3934 0.5536 0.040 Uiso 1 1 calc R U . . .
C91 C 0.2024(2) 0.4334(2) 0.55502(14) 0.0360(14) Uani 1 1 d . . . . .
C92 C 0.1895(2) 0.4769(2) 0.55505(14) 0.0356(14) Uani 1 1 d . . . . .
H92 H 0.1597 0.4839 0.5558 0.043 Uiso 1 1 calc R U . . .
C93 C 0.32450(19) 0.45118(19) 0.55282(14) 0.0320(13) Uani 1 1 d . . . . .
C94 C 0.34589(19) 0.4912(2) 0.55407(13) 0.0332(14) Uani 1 1 d . . . . .
C95 C 0.3903(2) 0.4922(2) 0.55628(14) 0.0377(15) Uani 1 1 d . . . . .
H95 H 0.4045 0.5193 0.5572 0.045 Uiso 1 1 calc R U . . .
C96 C 0.4151(2) 0.4545(2) 0.55715(16) 0.0428(16) Uani 1 1 d . . . . .
C97 C 0.3930(2) 0.4153(2) 0.55492(17) 0.0454(17) Uani 1 1 d . . . . .
H97 H 0.4090 0.3892 0.5548 0.054 Uiso 1 1 calc R U . . .
C98 C 0.3487(2) 0.4136(2) 0.55289(15) 0.0401(15) Uani 1 1 d . . . . .
H98 H 0.3347 0.3865 0.5515 0.048 Uiso 1 1 calc R U . . .
C99 C 0.16895(19) 0.3988(2) 0.55766(14) 0.0345(14) Uani 1 1 d . . . . .
C100 C 0.1334(2) 0.4043(2) 0.57744(15) 0.0420(16) Uani 1 1 d . . . . .
H100 H 0.1298 0.4306 0.5888 0.050 Uiso 1 1 calc R U . . .
C101 C 0.1032(2) 0.3720(2) 0.58092(17) 0.0456(17) Uani 1 1 d . . . . .
H101 H 0.0794 0.3763 0.5950 0.055 Uiso 1 1 calc R U . . .
C102 C 0.1067(2) 0.3333(2) 0.56434(16) 0.0415(16) Uani 1 1 d . . . . .
C103 C 0.1429(2) 0.3281(2) 0.54500(17) 0.0460(17) Uani 1 1 d . . . . .
H103 H 0.1471 0.3015 0.5341 0.055 Uiso 1 1 calc R U . . .
C104 C 0.1730(2) 0.3604(2) 0.54106(16) 0.0398(15) Uani 1 1 d . . . . .
H104 H 0.1967 0.3563 0.5269 0.048 Uiso 1 1 calc R U . . .
C105 C 0.07240(17) 0.29853(18) 0.56912(14) 0.0515(19) Uani 1 1 d D . . . .
C106 C 0.0352(11) 0.3104(18) 0.5915(10) 0.076(3) Uani 0.102(8) 1 d D U P D 1
H10A H 0.0277 0.2855 0.6049 0.113 Uiso 0.102(8) 1 calc R U P D 1
H10B H 0.0102 0.3190 0.5786 0.113 Uiso 0.102(8) 1 calc R U P D 1
H10C H 0.0439 0.3344 0.6054 0.113 Uiso 0.102(8) 1 calc R U P D 1
C107 C 0.0932(16) 0.2573(11) 0.5817(13) 0.079(3) Uani 0.102(8) 1 d D U P D 1
H10D H 0.1130 0.2643 0.5994 0.119 Uiso 0.102(8) 1 calc R U P D 1
H10E H 0.1093 0.2433 0.5642 0.119 Uiso 0.102(8) 1 calc R U P D 1
H10F H 0.0708 0.2377 0.5896 0.119 Uiso 0.102(8) 1 calc R U P D 1
C108 C 0.0541(16) 0.2895(19) 0.5356(6) 0.078(3) Uani 0.102(8) 1 d D U P D 1
H10G H 0.0764 0.2765 0.5220 0.116 Uiso 0.102(8) 1 calc R U P D 1
H10H H 0.0444 0.3165 0.5258 0.116 Uiso 0.102(8) 1 calc R U P D 1
H10I H 0.0297 0.2696 0.5374 0.116 Uiso 0.102(8) 1 calc R U P D 1
C206 C 0.0282(2) 0.3165(3) 0.5604(2) 0.074(2) Uani 0.898(8) 1 d D U P D 2
H20A H 0.0062 0.2945 0.5644 0.111 Uiso 0.898(8) 1 calc R U P D 2
H20B H 0.0278 0.3245 0.5375 0.111 Uiso 0.898(8) 1 calc R U P D 2
H20C H 0.0222 0.3420 0.5736 0.111 Uiso 0.898(8) 1 calc R U P D 2
C207 C 0.0716(3) 0.2847(3) 0.60451(16) 0.077(3) Uani 0.898(8) 1 d D U P D 2
H20D H 0.0631 0.3092 0.6180 0.115 Uiso 0.898(8) 1 calc R U P D 2
H20E H 0.1003 0.2748 0.6109 0.115 Uiso 0.898(8) 1 calc R U P D 2
H20F H 0.0508 0.2612 0.6073 0.115 Uiso 0.898(8) 1 calc R U P D 2
C208 C 0.0813(3) 0.2590(2) 0.5484(2) 0.081(3) Uani 0.898(8) 1 d D U P D 2
H20G H 0.0602 0.2365 0.5535 0.122 Uiso 0.898(8) 1 calc R U P D 2
H20H H 0.1104 0.2483 0.5529 0.122 Uiso 0.898(8) 1 calc R U P D 2
H20I H 0.0790 0.2667 0.5255 0.122 Uiso 0.898(8) 1 calc R U P D 2
C109 C 0.46379(18) 0.4559(2) 0.56197(16) 0.057(2) Uani 1 1 d D . . . .
C110 C 0.4733(3) 0.4352(4) 0.5948(2) 0.087(3) Uani 0.728(8) 1 d D U P E 1
H11A H 0.4584 0.4512 0.6118 0.131 Uiso 0.728(8) 1 calc R U P E 1
H11B H 0.5044 0.4358 0.5988 0.131 Uiso 0.728(8) 1 calc R U P E 1
H11C H 0.4632 0.4053 0.5947 0.131 Uiso 0.728(8) 1 calc R U P E 1
C111 C 0.4825(3) 0.5015(2) 0.5624(3) 0.084(3) Uani 0.728(8) 1 d D U P E 1
H11D H 0.4767 0.5156 0.5418 0.127 Uiso 0.728(8) 1 calc R U P E 1
H11E H 0.5137 0.4999 0.5659 0.127 Uiso 0.728(8) 1 calc R U P E 1
H11F H 0.4692 0.5180 0.5800 0.127 Uiso 0.728(8) 1 calc R U P E 1
C112 C 0.4870(3) 0.4301(3) 0.5360(2) 0.084(3) Uani 0.728(8) 1 d D U P E 1
H11G H 0.4777 0.4000 0.5369 0.126 Uiso 0.728(8) 1 calc R U P E 1
H11H H 0.5182 0.4316 0.5396 0.126 Uiso 0.728(8) 1 calc R U P E 1
H11I H 0.4802 0.4421 0.5147 0.126 Uiso 0.728(8) 1 calc R U P E 1
C210 C 0.4846(8) 0.4115(4) 0.5652(6) 0.086(3) Uani 0.272(8) 1 d D U P E 2
H21A H 0.4720 0.3964 0.5836 0.129 Uiso 0.272(8) 1 calc R U P E 2
H21B H 0.5157 0.4149 0.5685 0.129 Uiso 0.272(8) 1 calc R U P E 2
H21C H 0.4794 0.3949 0.5454 0.129 Uiso 0.272(8) 1 calc R U P E 2
C211 C 0.4782(8) 0.4836(7) 0.5903(4) 0.086(3) Uani 0.272(8) 1 d D U P E 2
H21D H 0.4683 0.5133 0.5871 0.129 Uiso 0.272(8) 1 calc R U P E 2
H21E H 0.5097 0.4833 0.5918 0.129 Uiso 0.272(8) 1 calc R U P E 2
H21F H 0.4659 0.4722 0.6104 0.129 Uiso 0.272(8) 1 calc R U P E 2
C212 C 0.4797(8) 0.4766(8) 0.5308(4) 0.085(3) Uani 0.272(8) 1 d D U P E 2
H21G H 0.4752 0.4567 0.5127 0.127 Uiso 0.272(8) 1 calc R U P E 2
H21H H 0.5105 0.4832 0.5327 0.127 Uiso 0.272(8) 1 calc R U P E 2
H21I H 0.4637 0.5033 0.5268 0.127 Uiso 0.272(8) 1 calc R U P E 2
Cl1 Cl 0.4367(3) 0.6804(4) 0.5108(2) 0.186(4) Uani 0.5 1 d . . P . .
Cl2 Cl 0.4743(4) 0.6073(3) 0.5359(2) 0.193(5) Uani 0.5 1 d . . P . .
C33 C 0.4316(5) 0.6283(7) 0.5204(7) 0.100(8) Uani 0.5 1 d . . P . .
H33A H 0.4077 0.6253 0.5360 0.120 Uiso 0.5 1 calc R U P . .
H33B H 0.4238 0.6120 0.5008 0.120 Uiso 0.5 1 calc R U P . .
Cl3 Cl 0.24150(15) 0.71034(13) 0.34064(9) 0.1550(17) Uani 1 1 d . . . . .
Cl4 Cl 0.18329(8) 0.73266(8) 0.39081(7) 0.0855(7) Uani 1 1 d . . . . .
C34 C 0.2261(3) 0.7002(3) 0.3777(2) 0.081(3) Uani 1 1 d . . . . .
H34A H 0.2509 0.7044 0.3924 0.097 Uiso 1 1 calc R U . . .
H34B H 0.2173 0.6696 0.3792 0.097 Uiso 1 1 calc R U . . .
Cl5 Cl 0.07020(9) 0.60968(10) 0.42456(9) 0.1071(10) Uani 1 1 d . . . . .
Cl6 Cl 0.12589(11) 0.65170(9) 0.47098(7) 0.1043(10) Uani 1 1 d . . . . .
C35 C 0.1177(3) 0.6396(3) 0.4299(2) 0.080(3) Uani 1 1 d . . . . .
H35A H 0.1158 0.6667 0.4174 0.096 Uiso 1 1 calc R U . . .
H35B H 0.1425 0.6229 0.4216 0.096 Uiso 1 1 calc R U . . .
Cl7 Cl 0.1501(3) 0.28339(17) 0.42143(12) 0.324(6) Uani 1 1 d . . . . .
Cl8 Cl 0.16719(15) 0.24514(9) 0.48029(9) 0.1412(15) Uani 1 1 d . . . . .
C36 C 0.1588(4) 0.2919(3) 0.4581(3) 0.110(4) Uani 1 1 d . . . . .
H36A H 0.1340 0.3077 0.4673 0.132 Uiso 1 1 calc R U . . .
H36B H 0.1845 0.3107 0.4602 0.132 Uiso 1 1 calc R U . . .
C37 C 0.0483(6) 0.6930(6) 0.5323(4) 0.193(8) Uani 1 1 d D U . . .
H37A H 0.0296 0.6888 0.5135 0.290 Uiso 1 1 calc R U . . .
H37B H 0.0529 0.6653 0.5431 0.290 Uiso 1 1 calc R U . . .
H37C H 0.0761 0.7047 0.5253 0.290 Uiso 1 1 calc R U . . .
C38 C 0.0276(11) 0.7233(10) 0.5549(5) 0.40(3) Uani 1 1 d D U . . .
H38A H 0.0103 0.7077 0.5712 0.480 Uiso 1 1 calc R U . . .
H38B H 0.0494 0.7411 0.5661 0.480 Uiso 1 1 calc R U . . .
C39 C 0.0000 0.7500 0.5342(6) 0.222(12) Uani 1 2 d DS TU P . .
H39A H -0.0180 0.7314 0.5202 0.266 Uiso 0.5 1 calc R U P . .
H39B H 0.0180 0.7686 0.5202 0.266 Uiso 0.5 1 calc R U P . .
C73 C 0.0504(7) 0.3161(8) 0.3513(7) 0.279(13) Uani 1 1 d D U . . .
H73A H 0.0374 0.3443 0.3470 0.419 Uiso 1 1 calc R U . . .
H73B H 0.0816 0.3176 0.3476 0.419 Uiso 1 1 calc R U . . .
H73C H 0.0449 0.3078 0.3738 0.419 Uiso 1 1 calc R U . . .
C74 C 0.0314(6) 0.2837(6) 0.3295(7) 0.281(12) Uani 1 1 d D U . . .
H74A H 0.0561 0.2683 0.3197 0.337 Uiso 1 1 calc R U . . .
H74B H 0.0179 0.3003 0.3118 0.337 Uiso 1 1 calc R U . . .
C75 C 0.0000 0.2500 0.3381(9) 0.260(17) Uani 1 2 d DS TU P . .
H75A H -0.0184 0.2671 0.3529 0.312 Uiso 0.5 1 calc R U P . .
H75B H 0.0184 0.2329 0.3529 0.312 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C8 Au1 C14 81.7(3) . .
C8 Au1 F1 176.2(2) . .
C14 Au1 F1 101.5(2) . .
C8 Au1 N1 80.3(2) . .
C14 Au1 N1 162.0(2) . .
F1 Au1 N1 96.53(19) . .
C1 N1 C5 120.3(6) . .
C1 N1 Au1 125.0(5) . .
C5 N1 Au1 114.7(4) . .
N1 C1 C2 121.9(7) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
C1 C2 C3 118.3(7) . .
C1 C2 H2 120.8 . .
C3 C2 H2 120.8 . .
C2 C3 C4 122.0(7) . .
C2 C3 H3 119.0 . .
C4 C3 H3 119.0 . .
C3 C4 C5 117.2(7) . .
C3 C4 C6 119.1(7) . .
C5 C4 C6 123.7(7) . .
N1 C5 C4 120.2(6) . .
N1 C5 C7 111.8(5) . .
C4 C5 C7 128.0(6) . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 C12 115.0(6) . .
C8 C7 C5 116.2(6) . .
C12 C7 C5 128.7(6) . .
C9 C8 C7 125.4(6) . .
C9 C8 Au1 117.9(5) . .
C7 C8 Au1 116.7(5) . .
C8 C9 C10 117.1(6) . .
C8 C9 C13 112.7(5) . .
C10 C9 C13 130.1(6) . .
C9 C10 C11 120.3(6) . .
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C12 C11 C10 120.9(6) . .
C12 C11 C19 120.1(6) . .
C10 C11 C19 119.0(6) . .
C11 C12 C7 121.3(6) . .
C11 C12 H12 119.4 . .
C7 C12 H12 119.4 . .
C18 C13 C14 119.9(6) . .
C18 C13 C9 126.4(6) . .
C14 C13 C9 113.7(6) . .
C15 C14 C13 119.3(6) . .
C15 C14 Au1 126.7(5) . .
C13 C14 Au1 113.9(5) . .
C14 C15 C16 121.5(6) . .
C14 C15 H15 119.2 . .
C16 C15 H15 119.2 . .
C17 C16 C15 117.6(6) . .
C17 C16 C29 119.4(7) . .
C15 C16 C29 123.0(7) . .
C18 C17 C16 122.2(7) . .
C18 C17 H17 118.9 . .
C16 C17 H17 118.9 . .
C13 C18 C17 119.4(7) . .
C13 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
C20 C19 C24 118.3(6) . .
C20 C19 C11 121.6(6) . .
C24 C19 C11 120.1(6) . .
C19 C20 C21 120.6(7) . .
C19 C20 H20 119.7 . .
C21 C20 H20 119.7 . .
C20 C21 C22 122.1(7) . .
C20 C21 H21 119.0 . .
C22 C21 H21 119.0 . .
C23 C22 C21 116.6(6) . .
C23 C22 C25 122.0(7) . .
C21 C22 C25 121.4(7) . .
C22 C23 C24 122.2(7) . .
C22 C23 H23 118.9 . .
C24 C23 H23 118.9 . .
C23 C24 C19 120.2(7) . .
C23 C24 H24 119.9 . .
C19 C24 H24 119.9 . .
C26A C25 C28A 109.0(4) . .
C26A C25 C22 107.3(6) . .
C28A C25 C22 114.2(7) . .
C22 C25 C26B 115.4(9) . .
C22 C25 C27B 108.7(9) . .
C26B C25 C27B 108.5(4) . .
C26A C25 C27A 108.5(3) . .
C28A C25 C27A 108.4(3) . .
C22 C25 C27A 109.4(6) . .
C22 C25 C28B 107.6(9) . .
C26B C25 C28B 108.3(4) . .
C27B C25 C28B 108.1(4) . .
C25 C26A H26A 109.5 . .
C25 C26A H26B 109.5 . .
H26A C26A H26B 109.5 . .
C25 C26A H26C 109.5 . .
H26A C26A H26C 109.5 . .
H26B C26A H26C 109.5 . .
C25 C27A H27A 109.5 . .
C25 C27A H27B 109.5 . .
H27A C27A H27B 109.5 . .
C25 C27A H27C 109.5 . .
H27A C27A H27C 109.5 . .
H27B C27A H27C 109.5 . .
C25 C28A H28A 109.5 . .
C25 C28A H28B 109.5 . .
H28A C28A H28B 109.5 . .
C25 C28A H28C 109.5 . .
H28A C28A H28C 109.5 . .
H28B C28A H28C 109.5 . .
C25 C26B H26D 109.5 . .
C25 C26B H26E 109.5 . .
H26D C26B H26E 109.5 . .
C25 C26B H26F 109.5 . .
H26D C26B H26F 109.5 . .
H26E C26B H26F 109.5 . .
C25 C27B H27D 109.5 . .
C25 C27B H27E 109.5 . .
H27D C27B H27E 109.5 . .
C25 C27B H27F 109.5 . .
H27D C27B H27F 109.5 . .
H27E C27B H27F 109.5 . .
C25 C28B H28D 109.5 . .
C25 C28B H28E 109.5 . .
H28D C28B H28E 109.5 . .
C25 C28B H28F 109.5 . .
H28D C28B H28F 109.5 . .
H28E C28B H28F 109.5 . .
C32 C29 C30 110.9(8) . .
C32 C29 C31 109.1(8) . .
C30 C29 C31 107.0(7) . .
C32 C29 C16 110.1(6) . .
C30 C29 C16 108.3(6) . .
C31 C29 C16 111.5(7) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C48 Au2 C54 82.6(3) . .
C48 Au2 F2 177.3(2) . .
C54 Au2 F2 99.8(2) . .
C48 Au2 N2 79.3(2) . .
C54 Au2 N2 161.9(2) . .
F2 Au2 N2 98.22(17) . .
C41 N2 C45 121.2(6) . .
C41 N2 Au2 124.5(4) . .
C45 N2 Au2 114.3(4) . .
N2 C41 C42 120.8(6) . .
N2 C41 H41 119.6 . .
C42 C41 H41 119.6 . .
C41 C42 C43 119.1(7) . .
C41 C42 H42 120.5 . .
C43 C42 H42 120.5 . .
C42 C43 C44 121.9(7) . .
C42 C43 H43 119.1 . .
C44 C43 H43 119.1 . .
C43 C44 C45 117.3(6) . .
C43 C44 C46 118.9(6) . .
C45 C44 C46 123.8(6) . .
N2 C45 C44 119.5(6) . .
N2 C45 C47 112.6(6) . .
C44 C45 C47 127.8(6) . .
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C48 C47 C52 116.3(6) . .
C48 C47 C45 115.2(6) . .
C52 C47 C45 128.5(6) . .
C47 C48 C49 124.9(6) . .
C47 C48 Au2 118.6(5) . .
C49 C48 Au2 116.5(5) . .
C50 C49 C48 116.9(6) . .
C50 C49 C53 130.2(6) . .
C48 C49 C53 112.8(6) . .
C49 C50 C51 120.4(6) . .
C49 C50 H50 119.8 . .
C51 C50 H50 119.8 . .
C52 C51 C50 120.1(6) . .
C52 C51 C59 119.9(6) . .
C50 C51 C59 120.0(6) . .
C51 C52 C47 121.3(6) . .
C51 C52 H52 119.3 . .
C47 C52 H52 119.3 . .
C58 C53 C54 117.4(6) . .
C58 C53 C49 127.2(6) . .
C54 C53 C49 115.5(6) . .
C55 C54 C53 121.4(6) . .
C55 C54 Au2 126.1(5) . .
C53 C54 Au2 112.5(5) . .
C54 C55 C56 121.2(7) . .
C54 C55 H55 119.4 . .
C56 C55 H55 119.4 . .
C55 C56 C57 117.5(7) . .
C55 C56 C69 121.4(7) . .
C57 C56 C69 121.1(6) . .
C58 C57 C56 122.0(7) . .
C58 C57 H57 119.0 . .
C56 C57 H57 119.0 . .
C57 C58 C53 120.5(7) . .
C57 C58 H58 119.7 . .
C53 C58 H58 119.7 . .
C60 C59 C64 118.1(6) . .
C60 C59 C51 121.3(6) . .
C64 C59 C51 120.6(6) . .
C59 C60 C61 121.2(7) . .
C59 C60 H60 119.4 . .
C61 C60 H60 119.4 . .
C62 C61 C60 122.3(7) . .
C62 C61 H61 118.9 . .
C60 C61 H61 118.9 . .
C61 C62 C63 115.7(7) . .
C61 C62 C65 124.5(7) . .
C63 C62 C65 119.8(7) . .
C64 C63 C62 123.0(7) . .
C64 C63 H63 118.5 . .
C62 C63 H63 118.5 . .
C59 C64 C63 119.8(7) . .
C59 C64 H64 120.1 . .
C63 C64 H64 120.1 . .
C67A C65 C68A 108.8(3) . .
C67B C65 C66B 108.5(4) . .
C67B C65 C68B 108.5(4) . .
C66B C65 C68B 108.4(4) . .
C67A C65 C66A 108.5(3) . .
C68A C65 C66A 108.5(3) . .
C67A C65 C62 112.1(6) . .
C68A C65 C62 109.7(6) . .
C67B C65 C62 111(2) . .
C66B C65 C62 116(2) . .
C68B C65 C62 104(2) . .
C66A C65 C62 109.2(6) . .
C65 C66A H66A 109.5 . .
C65 C66A H66B 109.5 . .
H66A C66A H66B 109.5 . .
C65 C66A H66C 109.5 . .
H66A C66A H66C 109.5 . .
H66B C66A H66C 109.5 . .
C65 C67A H67A 109.5 . .
C65 C67A H67B 109.5 . .
H67A C67A H67B 109.5 . .
C65 C67A H67C 109.5 . .
H67A C67A H67C 109.5 . .
H67B C67A H67C 109.5 . .
C65 C68A H68A 109.5 . .
C65 C68A H68B 109.5 . .
H68A C68A H68B 109.5 . .
C65 C68A H68C 109.5 . .
H68A C68A H68C 109.5 . .
H68B C68A H68C 109.5 . .
C65 C66B H66D 109.5 . .
C65 C66B H66E 109.5 . .
H66D C66B H66E 109.5 . .
C65 C66B H66F 109.5 . .
H66D C66B H66F 109.5 . .
H66E C66B H66F 109.5 . .
C65 C67B H67D 109.5 . .
C65 C67B H67E 109.5 . .
H67D C67B H67E 109.5 . .
C65 C67B H67F 109.5 . .
H67D C67B H67F 109.5 . .
H67E C67B H67F 109.5 . .
C65 C68B H68D 109.5 . .
C65 C68B H68E 109.5 . .
H68D C68B H68E 109.5 . .
C65 C68B H68F 109.5 . .
H68D C68B H68F 109.5 . .
H68E C68B H68F 109.5 . .
C72B C69 C70B 108.8(3) . .
C71A C69 C72A 108.5(4) . .
C71A C69 C70A 108.5(4) . .
C72A C69 C70A 108.4(4) . .
C72B C69 C71B 108.6(3) . .
C70B C69 C71B 108.1(3) . .
C72B C69 C56 110.5(6) . .
C71A C69 C56 114(2) . .
C70B C69 C56 108.1(6) . .
C72A C69 C56 105(2) . .
C70A C69 C56 112(2) . .
C71B C69 C56 112.6(6) . .
C69 C70A H70A 109.5 . .
C69 C70A H70B 109.5 . .
H70A C70A H70B 109.5 . .
C69 C70A H70C 109.5 . .
H70A C70A H70C 109.5 . .
H70B C70A H70C 109.5 . .
C69 C71A H71A 109.5 . .
C69 C71A H71B 109.5 . .
H71A C71A H71B 109.5 . .
C69 C71A H71C 109.5 . .
H71A C71A H71C 109.5 . .
H71B C71A H71C 109.5 . .
C69 C72A H72A 109.5 . .
C69 C72A H72B 109.5 . .
H72A C72A H72B 109.5 . .
C69 C72A H72C 109.5 . .
H72A C72A H72C 109.5 . .
H72B C72A H72C 109.5 . .
C69 C70B H70D 109.5 . .
C69 C70B H70E 109.5 . .
H70D C70B H70E 109.5 . .
C69 C70B H70F 109.5 . .
H70D C70B H70F 109.5 . .
H70E C70B H70F 109.5 . .
C69 C71B H71D 109.5 . .
C69 C71B H71E 109.5 . .
H71D C71B H71E 109.5 . .
C69 C71B H71F 109.5 . .
H71D C71B H71F 109.5 . .
H71E C71B H71F 109.5 . .
C69 C72B H72D 109.5 . .
C69 C72B H72E 109.5 . .
H72D C72B H72E 109.5 . .
C69 C72B H72F 109.5 . .
H72D C72B H72F 109.5 . .
H72E C72B H72F 109.5 . .
C88 Au3 C94 81.7(2) . .
C88 Au3 F3 176.9(2) . .
C94 Au3 F3 101.1(2) . .
C88 Au3 N3 79.9(2) . .
C94 Au3 N3 161.6(2) . .
F3 Au3 N3 97.26(18) . .
C81 N3 C85 122.1(6) . .
C81 N3 Au3 123.1(5) . .
C85 N3 Au3 114.8(4) . .
N3 C81 C82 121.4(7) . .
N3 C81 H81 119.3 . .
C82 C81 H81 119.3 . .
C83 C82 C81 117.6(7) . .
C83 C82 H82 121.2 . .
C81 C82 H82 121.2 . .
C82 C83 C84 122.6(7) . .
C82 C83 H83 118.7 . .
C84 C83 H83 118.7 . .
C85 C84 C83 117.3(7) . .
C85 C84 C86 123.6(7) . .
C83 C84 C86 119.1(7) . .
N3 C85 C84 119.0(6) . .
N3 C85 C87 112.1(5) . .
C84 C85 C87 128.8(6) . .
C84 C86 H86A 109.5 . .
C84 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C84 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C88 C87 C92 116.1(6) . .
C88 C87 C85 115.9(5) . .
C92 C87 C85 128.0(6) . .
C89 C88 C87 125.3(6) . .
C89 C88 Au3 117.3(4) . .
C87 C88 Au3 117.3(5) . .
C88 C89 C90 117.4(6) . .
C88 C89 C93 113.0(5) . .
C90 C89 C93 129.4(6) . .
C89 C90 C91 120.3(6) . .
C89 C90 H90 119.9 . .
C91 C90 H90 119.9 . .
C90 C91 C92 120.1(6) . .
C90 C91 C99 120.5(6) . .
C92 C91 C99 119.4(6) . .
C87 C92 C91 120.7(6) . .
C87 C92 H92 119.6 . .
C91 C92 H92 119.6 . .
C98 C93 C94 119.1(6) . .
C98 C93 C89 127.2(6) . .
C94 C93 C89 113.7(5) . .
C95 C94 C93 119.3(6) . .
C95 C94 Au3 126.5(5) . .
C93 C94 Au3 114.2(4) . .
C94 C95 C96 122.2(6) . .
C94 C95 H95 118.9 . .
C96 C95 H95 118.9 . .
C97 C96 C95 117.1(6) . .
C97 C96 C109 121.1(6) . .
C95 C96 C109 121.7(6) . .
C98 C97 C96 121.7(6) . .
C98 C97 H97 119.1 . .
C96 C97 H97 119.1 . .
C97 C98 C93 120.5(6) . .
C97 C98 H98 119.8 . .
C93 C98 H98 119.8 . .
C104 C99 C100 118.2(6) . .
C104 C99 C91 121.2(5) . .
C100 C99 C91 120.6(6) . .
C101 C100 C99 121.0(6) . .
C101 C100 H100 119.5 . .
C99 C100 H100 119.5 . .
C100 C101 C102 121.6(6) . .
C100 C101 H101 119.2 . .
C102 C101 H101 119.2 . .
C101 C102 C103 116.7(6) . .
C101 C102 C105 119.5(6) . .
C103 C102 C105 123.8(6) . .
C104 C103 C102 122.1(6) . .
C104 C103 H103 118.9 . .
C102 C103 H103 118.9 . .
C103 C104 C99 120.4(6) . .
C103 C104 H104 119.8 . .
C99 C104 H104 119.8 . .
C208 C105 C206 108.9(3) . .
C106 C105 C107 108.4(4) . .
C106 C105 C108 108.4(4) . .
C107 C105 C108 108.3(4) . .
C208 C105 C207 108.4(3) . .
C206 C105 C207 108.4(3) . .
C208 C105 C102 111.7(5) . .
C206 C105 C102 109.8(5) . .
C106 C105 C102 116(2) . .
C107 C105 C102 110(2) . .
C108 C105 C102 106(2) . .
C207 C105 C102 109.5(5) . .
C105 C106 H10A 109.5 . .
C105 C106 H10B 109.5 . .
H10A C106 H10B 109.5 . .
C105 C106 H10C 109.5 . .
H10A C106 H10C 109.5 . .
H10B C106 H10C 109.5 . .
C105 C107 H10D 109.5 . .
C105 C107 H10E 109.5 . .
H10D C107 H10E 109.5 . .
C105 C107 H10F 109.5 . .
H10D C107 H10F 109.5 . .
H10E C107 H10F 109.5 . .
C105 C108 H10G 109.5 . .
C105 C108 H10H 109.5 . .
H10G C108 H10H 109.5 . .
C105 C108 H10I 109.5 . .
H10G C108 H10I 109.5 . .
H10H C108 H10I 109.5 . .
C105 C206 H20A 109.5 . .
C105 C206 H20B 109.5 . .
H20A C206 H20B 109.5 . .
C105 C206 H20C 109.5 . .
H20A C206 H20C 109.5 . .
H20B C206 H20C 109.5 . .
C105 C207 H20D 109.5 . .
C105 C207 H20E 109.5 . .
H20D C207 H20E 109.5 . .
C105 C207 H20F 109.5 . .
H20D C207 H20F 109.5 . .
H20E C207 H20F 109.5 . .
C105 C208 H20G 109.5 . .
C105 C208 H20H 109.5 . .
H20G C208 H20H 109.5 . .
C105 C208 H20I 109.5 . .
H20G C208 H20I 109.5 . .
H20H C208 H20I 109.5 . .
C211 C109 C210 108.6(4) . .
C211 C109 C96 114.1(10) . .
C112 C109 C96 111.2(6) . .
C210 C109 C96 114.0(11) . .
C211 C109 C212 108.6(4) . .
C210 C109 C212 108.5(4) . .
C96 C109 C212 102.8(10) . .
C112 C109 C111 108.4(3) . .
C96 C109 C111 113.8(6) . .
C112 C109 C110 108.4(3) . .
C96 C109 C110 107.2(6) . .
C111 C109 C110 107.7(3) . .
C109 C110 H11A 109.5 . .
C109 C110 H11B 109.5 . .
H11A C110 H11B 109.5 . .
C109 C110 H11C 109.5 . .
H11A C110 H11C 109.5 . .
H11B C110 H11C 109.5 . .
C109 C111 H11D 109.5 . .
C109 C111 H11E 109.5 . .
H11D C111 H11E 109.5 . .
C109 C111 H11F 109.5 . .
H11D C111 H11F 109.5 . .
H11E C111 H11F 109.5 . .
C109 C112 H11G 109.5 . .
C109 C112 H11H 109.5 . .
H11G C112 H11H 109.5 . .
C109 C112 H11I 109.5 . .
H11G C112 H11I 109.5 . .
H11H C112 H11I 109.5 . .
C109 C210 H21A 109.5 . .
C109 C210 H21B 109.5 . .
H21A C210 H21B 109.5 . .
C109 C210 H21C 109.5 . .
H21A C210 H21C 109.5 . .
H21B C210 H21C 109.5 . .
C109 C211 H21D 109.5 . .
C109 C211 H21E 109.5 . .
H21D C211 H21E 109.5 . .
C109 C211 H21F 109.5 . .
H21D C211 H21F 109.5 . .
H21E C211 H21F 109.5 . .
C109 C212 H21G 109.5 . .
C109 C212 H21H 109.5 . .
H21G C212 H21H 109.5 . .
C109 C212 H21I 109.5 . .
H21G C212 H21I 109.5 . .
H21H C212 H21I 109.5 . .
Cl2 C33 Cl1 114.2(11) . .
Cl2 C33 H33A 108.7 . .
Cl1 C33 H33A 108.7 . .
Cl2 C33 H33B 108.7 . .
Cl1 C33 H33B 108.7 . .
H33A C33 H33B 107.6 . .
Cl3 C34 Cl4 113.6(6) . .
Cl3 C34 H34A 108.8 . .
Cl4 C34 H34A 108.8 . .
Cl3 C34 H34B 108.8 . .
Cl4 C34 H34B 108.8 . .
H34A C34 H34B 107.7 . .
Cl5 C35 Cl6 110.8(6) . .
Cl5 C35 H35A 109.5 . .
Cl6 C35 H35A 109.5 . .
Cl5 C35 H35B 109.5 . .
Cl6 C35 H35B 109.5 . .
H35A C35 H35B 108.1 . .
Cl7 C36 Cl8 113.4(7) . .
Cl7 C36 H36A 108.9 . .
Cl8 C36 H36A 108.9 . .
Cl7 C36 H36B 108.9 . .
Cl8 C36 H36B 108.9 . .
H36A C36 H36B 107.7 . .
C38 C37 H37A 109.5 . .
C38 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C38 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C39 C38 C37 104.0(16) . .
C39 C38 H38A 110.9 . .
C37 C38 H38A 110.9 . .
C39 C38 H38B 110.9 . .
C37 C38 H38B 110.9 . .
H38A C38 H38B 109.0 . .
C38 C39 C38 109(2) . 6_464
C38 C39 H39A 110.0 . .
C38 C39 H39A 110.0 6_464 .
C38 C39 H39B 110.0 . .
C38 C39 H39B 110.0 6_464 .
H39A C39 H39B 108.4 . .
C74 C73 H73A 109.5 . .
C74 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C74 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C73 C74 C75 127(3) . .
C73 C74 H74A 105.6 . .
C75 C74 H74A 105.6 . .
C73 C74 H74B 105.6 . .
C75 C74 H74B 105.6 . .
H74A C74 H74B 106.1 . .
C74 C75 C74 152(4) . 6_454
C74 C75 H75A 98.6 . .
C74 C75 H75A 98.6 6_454 .
C74 C75 H75B 98.6 . .
C74 C75 H75B 98.6 6_454 .
H75A C75 H75B 103.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C8 1.950(6) .
Au1 C14 2.004(7) .
Au1 F1 2.052(4) .
Au1 N1 2.102(5) .
N1 C1 1.326(9) .
N1 C5 1.382(8) .
C1 C2 1.366(10) .
C1 H1 0.9500 .
C2 C3 1.372(11) .
C2 H2 0.9500 .
C3 C4 1.384(10) .
C3 H3 0.9500 .
C4 C5 1.392(9) .
C4 C6 1.515(10) .
C5 C7 1.486(9) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.396(9) .
C7 C12 1.423(9) .
C8 C9 1.389(9) .
C9 C10 1.391(8) .
C9 C13 1.476(8) .
C10 C11 1.399(9) .
C10 H10 0.9500 .
C11 C12 1.376(9) .
C11 C19 1.498(9) .
C12 H12 0.9500 .
C13 C18 1.381(9) .
C13 C14 1.427(9) .
C14 C15 1.388(9) .
C15 C16 1.400(10) .
C15 H15 0.9500 .
C16 C17 1.400(10) .
C16 C29 1.539(9) .
C17 C18 1.397(9) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.381(10) .
C19 C24 1.396(9) .
C20 C21 1.385(9) .
C20 H20 0.9500 .
C21 C22 1.397(10) .
C21 H21 0.9500 .
C22 C23 1.381(10) .
C22 C25 1.525(9) .
C23 C24 1.392(9) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26A 1.523(4) .
C25 C28A 1.523(4) .
C25 C26B 1.525(5) .
C25 C27B 1.528(5) .
C25 C27A 1.528(4) .
C25 C28B 1.529(5) .
C26A H26A 0.9800 .
C26A H26B 0.9800 .
C26A H26C 0.9800 .
C27A H27A 0.9800 .
C27A H27B 0.9800 .
C27A H27C 0.9800 .
C28A H28A 0.9800 .
C28A H28B 0.9800 .
C28A H28C 0.9800 .
C26B H26D 0.9800 .
C26B H26E 0.9800 .
C26B H26F 0.9800 .
C27B H27D 0.9800 .
C27B H27E 0.9800 .
C27B H27F 0.9800 .
C28B H28D 0.9800 .
C28B H28E 0.9800 .
C28B H28F 0.9800 .
C29 C32 1.504(11) .
C29 C30 1.527(11) .
C29 C31 1.538(12) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
Au2 C48 1.947(7) .
Au2 C54 2.019(7) .
Au2 F2 2.041(3) .
Au2 N2 2.109(5) .
N2 C41 1.332(8) .
N2 C45 1.383(8) .
C41 C42 1.366(9) .
C41 H41 0.9500 .
C42 C43 1.367(10) .
C42 H42 0.9500 .
C43 C44 1.384(10) .
C43 H43 0.9500 .
C44 C45 1.396(9) .
C44 C46 1.511(10) .
C45 C47 1.473(8) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C48 1.377(9) .
C47 C52 1.412(8) .
C48 C49 1.408(9) .
C49 C50 1.396(9) .
C49 C53 1.466(9) .
C50 C51 1.405(9) .
C50 H50 0.9500 .
C51 C52 1.392(9) .
C51 C59 1.495(9) .
C52 H52 0.9500 .
C53 C58 1.400(10) .
C53 C54 1.412(9) .
C54 C55 1.376(9) .
C55 C56 1.392(9) .
C55 H55 0.9500 .
C56 C57 1.399(10) .
C56 C69 1.534(10) .
C57 C58 1.381(10) .
C57 H57 0.9500 .
C58 H58 0.9500 .
C59 C60 1.375(10) .
C59 C64 1.388(10) .
C60 C61 1.389(9) .
C60 H60 0.9500 .
C61 C62 1.380(10) .
C61 H61 0.9500 .
C62 C63 1.393(11) .
C62 C65 1.534(9) .
C63 C64 1.390(10) .
C63 H63 0.9500 .
C64 H64 0.9500 .
C65 C67A 1.523(4) .
C65 C68A 1.525(4) .
C65 C67B 1.526(5) .
C65 C66B 1.526(5) .
C65 C68B 1.527(5) .
C65 C66A 1.527(4) .
C66A H66A 0.9800 .
C66A H66B 0.9800 .
C66A H66C 0.9800 .
C67A H67A 0.9800 .
C67A H67B 0.9800 .
C67A H67C 0.9800 .
C68A H68A 0.9800 .
C68A H68B 0.9800 .
C68A H68C 0.9800 .
C66B H66D 0.9800 .
C66B H66E 0.9800 .
C66B H66F 0.9800 .
C67B H67D 0.9800 .
C67B H67E 0.9800 .
C67B H67F 0.9800 .
C68B H68D 0.9800 .
C68B H68E 0.9800 .
C68B H68F 0.9800 .
C69 C72B 1.523(4) .
C69 C71A 1.526(5) .
C69 C70B 1.526(4) .
C69 C72A 1.527(5) .
C69 C70A 1.527(5) .
C69 C71B 1.529(4) .
C70A H70A 0.9800 .
C70A H70B 0.9800 .
C70A H70C 0.9800 .
C71A H71A 0.9800 .
C71A H71B 0.9800 .
C71A H71C 0.9800 .
C72A H72A 0.9800 .
C72A H72B 0.9800 .
C72A H72C 0.9800 .
C70B H70D 0.9800 .
C70B H70E 0.9800 .
C70B H70F 0.9800 .
C71B H71D 0.9800 .
C71B H71E 0.9800 .
C71B H71F 0.9800 .
C72B H72D 0.9800 .
C72B H72E 0.9800 .
C72B H72F 0.9800 .
Au3 C88 1.954(6) .
Au3 C94 1.999(6) .
Au3 F3 2.045(4) .
Au3 N3 2.108(5) .
N3 C81 1.330(8) .
N3 C85 1.375(8) .
C81 C82 1.376(10) .
C81 H81 0.9500 .
C82 C83 1.370(11) .
C82 H82 0.9500 .
C83 C84 1.400(10) .
C83 H83 0.9500 .
C84 C85 1.397(9) .
C84 C86 1.499(10) .
C85 C87 1.489(9) .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C87 C88 1.387(8) .
C87 C92 1.394(9) .
C88 C89 1.380(8) .
C89 C90 1.384(8) .
C89 C93 1.482(8) .
C90 C91 1.397(9) .
C90 H90 0.9500 .
C91 C92 1.410(9) .
C91 C99 1.496(8) .
C92 H92 0.9500 .
C93 C98 1.388(9) .
C93 C94 1.411(8) .
C94 C95 1.382(9) .
C95 C96 1.400(9) .
C95 H95 0.9500 .
C96 C97 1.399(10) .
C96 C109 1.526(8) .
C97 C98 1.380(9) .
C97 H97 0.9500 .
C98 H98 0.9500 .
C99 C104 1.382(9) .
C99 C100 1.385(8) .
C100 C101 1.380(9) .
C100 H100 0.9500 .
C101 C102 1.388(9) .
C101 H101 0.9500 .
C102 C103 1.390(9) .
C102 C105 1.529(8) .
C103 C104 1.381(9) .
C103 H103 0.9500 .
C104 H104 0.9500 .
C105 C208 1.523(4) .
C105 C206 1.525(4) .
C105 C106 1.526(5) .
C105 C107 1.527(5) .
C105 C108 1.527(5) .
C105 C207 1.528(4) .
C106 H10A 0.9800 .
C106 H10B 0.9800 .
C106 H10C 0.9800 .
C107 H10D 0.9800 .
C107 H10E 0.9800 .
C107 H10F 0.9800 .
C108 H10G 0.9800 .
C108 H10H 0.9800 .
C108 H10I 0.9800 .
C206 H20A 0.9800 .
C206 H20B 0.9800 .
C206 H20C 0.9800 .
C207 H20D 0.9800 .
C207 H20E 0.9800 .
C207 H20F 0.9800 .
C208 H20G 0.9800 .
C208 H20H 0.9800 .
C208 H20I 0.9800 .
C109 C211 1.524(5) .
C109 C112 1.524(4) .
C109 C210 1.526(5) .
C109 C212 1.526(5) .
C109 C111 1.530(4) .
C109 C110 1.531(4) .
C110 H11A 0.9800 .
C110 H11B 0.9800 .
C110 H11C 0.9800 .
C111 H11D 0.9800 .
C111 H11E 0.9800 .
C111 H11F 0.9800 .
C112 H11G 0.9800 .
C112 H11H 0.9800 .
C112 H11I 0.9800 .
C210 H21A 0.9800 .
C210 H21B 0.9800 .
C210 H21C 0.9800 .
C211 H21D 0.9800 .
C211 H21E 0.9800 .
C211 H21F 0.9800 .
C212 H21G 0.9800 .
C212 H21H 0.9800 .
C212 H21I 0.9800 .
Cl1 C33 1.67(2) .
Cl2 C33 1.61(2) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
Cl3 C34 1.638(10) .
Cl4 C34 1.755(9) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
Cl5 C35 1.756(10) .
Cl6 C35 1.762(9) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
Cl7 C36 1.565(13) .
Cl8 C36 1.740(11) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.475(13) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C39 1.471(13) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C38 1.471(13) 6_464
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C73 C74 1.474(13) .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 C75 1.475(13) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 C74 1.475(13) 6_454
C75 H75A 0.9900 .
C75 H75B 0.9900 .
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_4
C5 N1 C1 C2 -0.1(10) .
Au1 N1 C1 C2 -180.0(5) .
N1 C1 C2 C3 1.5(11) .
C1 C2 C3 C4 0.3(11) .
C2 C3 C4 C5 -3.3(11) .
C2 C3 C4 C6 175.2(7) .
C1 N1 C5 C4 -3.1(9) .
Au1 N1 C5 C4 176.8(5) .
C1 N1 C5 C7 176.8(6) .
Au1 N1 C5 C7 -3.4(6) .
C3 C4 C5 N1 4.6(10) .
C6 C4 C5 N1 -173.8(6) .
C3 C4 C5 C7 -175.1(6) .
C6 C4 C5 C7 6.4(11) .
N1 C5 C7 C8 -0.2(8) .
C4 C5 C7 C8 179.6(6) .
N1 C5 C7 C12 -177.3(6) .
C4 C5 C7 C12 2.5(11) .
C12 C7 C8 C9 -0.8(9) .
C5 C7 C8 C9 -178.3(5) .
C12 C7 C8 Au1 -178.4(4) .
C5 C7 C8 Au1 4.1(7) .
C7 C8 C9 C10 1.3(9) .
Au1 C8 C9 C10 178.9(4) .
C7 C8 C9 C13 -177.7(6) .
Au1 C8 C9 C13 -0.1(7) .
C8 C9 C10 C11 -1.8(8) .
C13 C9 C10 C11 177.0(6) .
C9 C10 C11 C12 1.9(9) .
C9 C10 C11 C19 -177.1(5) .
C10 C11 C12 C7 -1.4(9) .
C19 C11 C12 C7 177.6(5) .
C8 C7 C12 C11 0.8(8) .
C5 C7 C12 C11 177.9(6) .
C8 C9 C13 C18 -179.4(6) .
C10 C9 C13 C18 1.8(10) .
C8 C9 C13 C14 0.9(7) .
C10 C9 C13 C14 -177.9(6) .
C18 C13 C14 C15 -2.4(9) .
C9 C13 C14 C15 177.3(5) .
C18 C13 C14 Au1 179.0(5) .
C9 C13 C14 Au1 -1.3(7) .
C13 C14 C15 C16 2.2(9) .
Au1 C14 C15 C16 -179.4(5) .
C14 C15 C16 C17 -0.2(9) .
C14 C15 C16 C29 -179.0(6) .
C15 C16 C17 C18 -1.8(10) .
C29 C16 C17 C18 177.1(6) .
C14 C13 C18 C17 0.5(9) .
C9 C13 C18 C17 -179.1(6) .
C16 C17 C18 C13 1.6(10) .
C12 C11 C19 C20 140.8(7) .
C10 C11 C19 C20 -40.3(9) .
C12 C11 C19 C24 -39.0(9) .
C10 C11 C19 C24 139.9(6) .
C24 C19 C20 C21 -1.8(10) .
C11 C19 C20 C21 178.4(6) .
C19 C20 C21 C22 1.1(11) .
C20 C21 C22 C23 0.5(11) .
C20 C21 C22 C25 177.8(7) .
C21 C22 C23 C24 -1.4(11) .
C25 C22 C23 C24 -178.7(7) .
C22 C23 C24 C19 0.7(11) .
C20 C19 C24 C23 0.9(10) .
C11 C19 C24 C23 -179.3(6) .
C23 C22 C25 C26A -125.5(8) .
C21 C22 C25 C26A 57.3(9) .
C23 C22 C25 C28A -4.6(9) .
C21 C22 C25 C28A 178.2(7) .
C23 C22 C25 C26B -173.3(11) .
C21 C22 C25 C26B 9.5(13) .
C23 C22 C25 C27B 64.6(12) .
C21 C22 C25 C27B -112.7(11) .
C23 C22 C25 C27A 117.0(8) .
C21 C22 C25 C27A -60.2(9) .
C23 C22 C25 C28B -52.3(12) .
C21 C22 C25 C28B 130.5(11) .
C17 C16 C29 C32 53.1(10) .
C15 C16 C29 C32 -128.1(8) .
C17 C16 C29 C30 -68.3(9) .
C15 C16 C29 C30 110.5(8) .
C17 C16 C29 C31 174.4(7) .
C15 C16 C29 C31 -6.8(10) .
C45 N2 C41 C42 -0.9(9) .
Au2 N2 C41 C42 179.3(5) .
N2 C41 C42 C43 2.7(10) .
C41 C42 C43 C44 -1.4(11) .
C42 C43 C44 C45 -1.6(10) .
C42 C43 C44 C46 177.9(7) .
C41 N2 C45 C44 -2.1(8) .
Au2 N2 C45 C44 177.7(4) .
C41 N2 C45 C47 177.9(5) .
Au2 N2 C45 C47 -2.3(6) .
C43 C44 C45 N2 3.3(9) .
C46 C44 C45 N2 -176.1(6) .
C43 C44 C45 C47 -176.7(6) .
C46 C44 C45 C47 3.9(10) .
N2 C45 C47 C48 2.2(7) .
C44 C45 C47 C48 -177.8(6) .
N2 C45 C47 C52 -177.5(5) .
C44 C45 C47 C52 2.6(9) .
C52 C47 C48 C49 0.8(8) .
C45 C47 C48 C49 -178.8(5) .
C52 C47 C48 Au2 178.7(4) .
C45 C47 C48 Au2 -1.0(7) .
C47 C48 C49 C50 -1.4(9) .
Au2 C48 C49 C50 -179.3(4) .
C47 C48 C49 C53 -179.7(5) .
Au2 C48 C49 C53 2.4(7) .
C48 C49 C50 C51 1.2(9) .
C53 C49 C50 C51 179.2(6) .
C49 C50 C51 C52 -0.6(9) .
C49 C50 C51 C59 -179.3(6) .
C50 C51 C52 C47 0.0(9) .
C59 C51 C52 C47 178.7(5) .
C48 C47 C52 C51 -0.1(8) .
C45 C47 C52 C51 179.5(5) .
C50 C49 C53 C58 0.8(11) .
C48 C49 C53 C58 178.8(6) .
C50 C49 C53 C54 -178.1(6) .
C48 C49 C53 C54 0.0(8) .
C58 C53 C54 C55 -2.7(9) .
C49 C53 C54 C55 176.2(6) .
C58 C53 C54 Au2 178.9(5) .
C49 C53 C54 Au2 -2.2(7) .
C53 C54 C55 C56 1.7(10) .
Au2 C54 C55 C56 179.9(5) .
C54 C55 C56 C57 -0.1(10) .
C54 C55 C56 C69 -177.3(6) .
C55 C56 C57 C58 -0.5(11) .
C69 C56 C57 C58 176.7(6) .
C56 C57 C58 C53 -0.5(11) .
C54 C53 C58 C57 2.1(10) .
C49 C53 C58 C57 -176.7(7) .
C52 C51 C59 C60 -30.6(9) .
C50 C51 C59 C60 148.1(6) .
C52 C51 C59 C64 149.7(7) .
C50 C51 C59 C64 -31.6(9) .
C64 C59 C60 C61 -0.4(10) .
C51 C59 C60 C61 179.9(6) .
C59 C60 C61 C62 -0.3(11) .
C60 C61 C62 C63 1.3(11) .
C60 C61 C62 C65 -177.4(7) .
C61 C62 C63 C64 -1.7(12) .
C65 C62 C63 C64 177.1(7) .
C60 C59 C64 C63 0.1(11) .
C51 C59 C64 C63 179.8(7) .
C62 C63 C64 C59 1.0(13) .
C61 C62 C65 C67A 6.0(10) .
C63 C62 C65 C67A -172.7(7) .
C61 C62 C65 C68A 127.0(8) .
C63 C62 C65 C68A -51.7(9) .
C61 C62 C65 C67B -41(2) .
C63 C62 C65 C67B 141(2) .
C61 C62 C65 C66B -165(2) .
C63 C62 C65 C66B 16(2) .
C61 C62 C65 C68B 76(2) .
C63 C62 C65 C68B -103(2) .
C61 C62 C65 C66A -114.3(8) .
C63 C62 C65 C66A 67.0(9) .
C55 C56 C69 C72B -129.2(7) .
C57 C56 C69 C72B 53.7(8) .
C55 C56 C69 C71A 40(2) .
C57 C56 C69 C71A -137(2) .
C55 C56 C69 C70B 111.8(7) .
C57 C56 C69 C70B -65.3(8) .
C55 C56 C69 C72A -79(2) .
C57 C56 C69 C72A 104(2) .
C55 C56 C69 C70A 163(2) .
C57 C56 C69 C70A -14(2) .
C55 C56 C69 C71B -7.5(8) .
C57 C56 C69 C71B 175.3(6) .
C85 N3 C81 C82 -2.8(10) .
Au3 N3 C81 C82 176.9(5) .
N3 C81 C82 C83 3.1(10) .
C81 C82 C83 C84 -1.8(11) .
C82 C83 C84 C85 0.3(10) .
C82 C83 C84 C86 177.7(7) .
C81 N3 C85 C84 1.2(9) .
Au3 N3 C85 C84 -178.6(4) .
C81 N3 C85 C87 178.1(5) .
Au3 N3 C85 C87 -1.6(6) .
C83 C84 C85 N3 0.1(9) .
C86 C84 C85 N3 -177.2(6) .
C83 C84 C85 C87 -176.3(6) .
C86 C84 C85 C87 6.4(11) .
N3 C85 C87 C88 0.9(7) .
C84 C85 C87 C88 177.5(6) .
N3 C85 C87 C92 179.7(6) .
C84 C85 C87 C92 -3.7(10) .
C92 C87 C88 C89 3.3(9) .
C85 C87 C88 C89 -177.8(5) .
C92 C87 C88 Au3 -178.6(4) .
C85 C87 C88 Au3 0.3(7) .
C87 C88 C89 C90 -3.4(9) .
Au3 C88 C89 C90 178.5(4) .
C87 C88 C89 C93 -179.2(5) .
Au3 C88 C89 C93 2.7(6) .
C88 C89 C90 C91 1.5(8) .
C93 C89 C90 C91 176.5(6) .
C89 C90 C91 C92 0.3(9) .
C89 C90 C91 C99 -177.4(5) .
C88 C87 C92 C91 -1.3(8) .
C85 C87 C92 C91 180.0(6) .
C90 C91 C92 C87 -0.4(9) .
C99 C91 C92 C87 177.3(5) .
C88 C89 C93 C98 178.1(6) .
C90 C89 C93 C98 2.9(10) .
C88 C89 C93 C94 0.1(7) .
C90 C89 C93 C94 -175.1(6) .
C98 C93 C94 C95 -1.9(8) .
C89 C93 C94 C95 176.3(5) .
C98 C93 C94 Au3 179.0(4) .
C89 C93 C94 Au3 -2.8(6) .
C93 C94 C95 C96 0.4(9) .
Au3 C94 C95 C96 179.3(5) .
C94 C95 C96 C97 1.5(9) .
C94 C95 C96 C109 -175.6(6) .
C95 C96 C97 C98 -1.9(10) .
C109 C96 C97 C98 175.3(6) .
C96 C97 C98 C93 0.4(10) .
C94 C93 C98 C97 1.5(9) .
C89 C93 C98 C97 -176.4(6) .
C90 C91 C99 C104 -38.8(9) .
C92 C91 C99 C104 143.6(6) .
C90 C91 C99 C100 139.9(6) .
C92 C91 C99 C100 -37.8(9) .
C104 C99 C100 C101 1.0(10) .
C91 C99 C100 C101 -177.7(6) .
C99 C100 C101 C102 -1.3(11) .
C100 C101 C102 C103 2.2(10) .
C100 C101 C102 C105 179.9(6) .
C101 C102 C103 C104 -3.1(11) .
C105 C102 C103 C104 179.4(6) .
C102 C103 C104 C99 2.9(11) .
C100 C99 C104 C103 -1.8(10) .
C91 C99 C104 C103 176.9(6) .
C101 C102 C105 C208 178.8(6) .
C103 C102 C105 C208 -3.8(8) .
C101 C102 C105 C206 57.9(8) .
C103 C102 C105 C206 -124.7(7) .
C101 C102 C105 C106 2(2) .
C103 C102 C105 C106 180(2) .
C101 C102 C105 C107 -121(2) .
C103 C102 C105 C107 56(2) .
C101 C102 C105 C108 122(2) .
C103 C102 C105 C108 -60(2) .
C101 C102 C105 C207 -61.1(7) .
C103 C102 C105 C207 116.4(7) .
C97 C96 C109 C211 -127.5(12) .
C95 C96 C109 C211 49.5(13) .
C97 C96 C109 C112 54.8(8) .
C95 C96 C109 C112 -128.2(7) .
C97 C96 C109 C210 -2.0(13) .
C95 C96 C109 C210 175.0(12) .
C97 C96 C109 C212 115.1(11) .
C95 C96 C109 C212 -67.9(12) .
C97 C96 C109 C111 177.6(7) .
C95 C96 C109 C111 -5.5(8) .
C97 C96 C109 C110 -63.5(8) .
C95 C96 C109 C110 113.5(7) .
C37 C38 C39 C38 171(3) 6_464
C73 C74 C75 C74 168(3) 6_454
