#------------------------------------------------------------------------------
#$Date: 2022-03-10 01:54:36 +0200 (Thu, 10 Mar 2022) $
#$Revision: 273574 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/97/7709703.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_7709703
loop_
_publ_author_name
'Hylland, Knut T.'
'Schmidtke, Inga L.'
'Wragg, David S.'
'Nova, Ainara'
'Tilset, Mats'
_publ_section_title
;
 Synthesis of substituted (N,C) and (N,C,C) Au(iii) complexes: the
 influence of sterics and electronics on cyclometalation reactions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00371F
_journal_year                    2022
_chemical_formula_moiety         '2(C17 H12 Au F6 N O4), C H2 Cl2'
_chemical_formula_sum            'C35 H26 Au2 Cl2 F12 N2 O8'
_chemical_formula_weight         1295.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-03
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2021-12-03 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.7690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9432(7)
_cell_length_b                   24.5659(13)
_cell_length_c                   12.8760(7)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    99.90
_cell_measurement_theta_max      30.14
_cell_measurement_theta_min      2.29
_cell_volume                     4085.2(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      99.90
_diffrn_detector                 'Bruker Photon 100 area detector'
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            183078
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.496
_diffrn_reflns_theta_min         2.288
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.411
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1138 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.6481.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.106
_exptl_crystal_description       needle
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.303
_refine_diff_density_min         -1.977
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         12987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0204P)²+15.8963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10781
_reflns_number_total             12987
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00371f2.cif
_cod_data_source_block           il183_freezer_a
_cod_database_code               7709703
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C10(H10), C11(H11), C19(H19), C20(H20),
 C21(H21), C25(H25), C27(H27), C28(H28)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C)
;
_olex2_date_sample_data_collection 2021-11-07
_olex2_date_sample_submission    2021-11-05
_olex2_exptl_crystal_mounting_method
'Frozen on a Mitegen cryoloop using Paretone oil.'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.76579(2) 0.34344(2) 0.20857(2) 0.01177(3) Uani 1 1 d . . . . .
F1 F 1.1345(2) 0.32458(14) 0.1184(3) 0.0498(8) Uani 1 1 d . . . . .
F2 F 1.0738(2) 0.35442(13) -0.0302(2) 0.0432(7) Uani 1 1 d . . . . .
F3 F 1.0834(2) 0.40702(12) 0.1032(3) 0.0488(8) Uani 1 1 d . . . . .
F4 F 0.7499(3) 0.52581(12) 0.1276(3) 0.0725(11) Uani 1 1 d . . . . .
F5 F 0.6239(3) 0.50358(14) 0.0249(3) 0.0619(10) Uani 1 1 d . . . . .
F6 F 0.7728(4) 0.50647(14) -0.0315(4) 0.0892(16) Uani 1 1 d . . . . .
O1 O 0.92033(19) 0.36135(11) 0.1772(2) 0.0182(5) Uani 1 1 d . . . . .
O2 O 0.9153(2) 0.30040(11) 0.0464(2) 0.0242(6) Uani 1 1 d . . . . .
O3 O 0.7457(2) 0.42264(10) 0.1731(2) 0.0196(5) Uani 1 1 d . . . . .
O4 O 0.7341(3) 0.39992(12) 0.0038(2) 0.0321(7) Uani 1 1 d . . . . .
N1 N 0.7705(2) 0.26353(11) 0.2500(2) 0.0122(5) Uani 1 1 d . . . . .
C1 C 0.8561(3) 0.23468(15) 0.2815(3) 0.0155(7) Uani 1 1 d . . . . .
C2 C 0.8472(3) 0.17864(15) 0.2940(3) 0.0195(7) Uani 1 1 d . . . . .
H2 H 0.907030 0.157978 0.315072 0.023 Uiso 1 1 calc R U . . .
C3 C 0.7538(3) 0.15258(15) 0.2765(3) 0.0192(7) Uani 1 1 d . . . . .
H3 H 0.749452 0.114091 0.281863 0.023 Uiso 1 1 calc R U . . .
C4 C 0.6660(3) 0.18330(14) 0.2509(3) 0.0161(7) Uani 1 1 d . . . . .
H4 H 0.600218 0.166192 0.241170 0.019 Uiso 1 1 calc R U . . .
C5 C 0.6748(3) 0.23904(14) 0.2395(2) 0.0119(6) Uani 1 1 d . . . . .
C6 C 0.5888(3) 0.27687(14) 0.2241(2) 0.0128(6) Uani 1 1 d . . . . .
C7 C 0.6146(3) 0.33187(14) 0.2207(3) 0.0129(6) Uani 1 1 d . . . . .
C8 C 0.5409(3) 0.37240(14) 0.2156(3) 0.0143(6) Uani 1 1 d . . . . .
H8 H 0.560940 0.409562 0.213669 0.017 Uiso 1 1 calc R U . . .
C9 C 0.4359(3) 0.35814(15) 0.2134(3) 0.0160(7) Uani 1 1 d . . . . .
C10 C 0.4090(3) 0.30307(15) 0.2126(3) 0.0153(7) Uani 1 1 d . . . . .
H10 H 0.337892 0.293159 0.207838 0.018 Uiso 1 1 calc R U . . .
C11 C 0.4836(3) 0.26263(14) 0.2186(3) 0.0137(6) Uani 1 1 d . . . . .
H11 H 0.463710 0.225413 0.219105 0.016 Uiso 1 1 calc R U . . .
C12 C 0.3535(3) 0.40152(17) 0.2104(4) 0.0270(9) Uani 1 1 d . . . . .
H12A H 0.296038 0.390837 0.161283 0.040 Uiso 1 1 calc R U . . .
H12B H 0.382768 0.436050 0.187952 0.040 Uiso 1 1 calc R U . . .
H12C H 0.328175 0.405901 0.279950 0.040 Uiso 1 1 calc R U . . .
C13 C 0.9565(3) 0.26252(17) 0.3091(3) 0.0219(8) Uani 1 1 d . . . . .
H13A H 0.999652 0.261384 0.249342 0.033 Uiso 1 1 calc R U . . .
H13B H 0.992370 0.243985 0.368411 0.033 Uiso 1 1 calc R U . . .
H13C H 0.943466 0.300491 0.327511 0.033 Uiso 1 1 calc R U . . .
C14 C 0.9541(3) 0.33688(15) 0.0988(3) 0.0182(7) Uani 1 1 d . . . . .
C15 C 1.0618(3) 0.35667(17) 0.0740(4) 0.0283(9) Uani 1 1 d . . . . .
C16 C 0.7365(3) 0.43194(15) 0.0747(3) 0.0220(8) Uani 1 1 d . . . . .
C17 C 0.7239(4) 0.49365(19) 0.0499(4) 0.0401(12) Uani 1 1 d . . . . .
Au2 Au 0.59222(2) 0.66517(2) 0.50270(2) 0.01233(3) Uani 1 1 d . . . . .
F7 F 0.9037(3) 0.59671(13) 0.3964(3) 0.0610(10) Uani 1 1 d . . . . .
F8 F 0.9060(3) 0.65263(14) 0.2711(3) 0.0579(10) Uani 1 1 d . . . . .
F9 F 0.9620(2) 0.67634(19) 0.4235(4) 0.0819(13) Uani 1 1 d . . . . .
F10 F 0.6399(4) 0.49321(13) 0.3623(3) 0.0806(13) Uani 1 1 d . . . . .
F11 F 0.4780(4) 0.49578(14) 0.3803(3) 0.0748(13) Uani 1 1 d . . . . .
F12 F 0.5354(3) 0.51263(10) 0.2328(2) 0.0451(8) Uani 1 1 d . . . . .
O5 O 0.74895(19) 0.64912(11) 0.4776(2) 0.0199(5) Uani 1 1 d . . . . .
O6 O 0.7416(2) 0.70294(12) 0.3362(2) 0.0265(6) Uani 1 1 d . . . . .
O7 O 0.5767(2) 0.58646(10) 0.4620(2) 0.0184(5) Uani 1 1 d . . . . .
O8 O 0.5519(2) 0.61426(11) 0.2960(2) 0.0244(6) Uani 1 1 d . . . . .
N2 N 0.5898(2) 0.74514(12) 0.5431(2) 0.0134(6) Uani 1 1 d . . . . .
C18 C 0.6731(3) 0.77618(15) 0.5729(3) 0.0166(7) Uani 1 1 d . . . . .
C19 C 0.6603(3) 0.83168(16) 0.5839(3) 0.0215(8) Uani 1 1 d . . . . .
H19 H 0.718528 0.853656 0.604404 0.026 Uiso 1 1 calc R U . . .
C20 C 0.5644(3) 0.85580(16) 0.5657(3) 0.0213(8) Uani 1 1 d . . . . .
H20 H 0.556866 0.894178 0.570106 0.026 Uiso 1 1 calc R U . . .
C21 C 0.4794(3) 0.82277(15) 0.5408(3) 0.0171(7) Uani 1 1 d . . . . .
H21 H 0.412311 0.838357 0.530426 0.020 Uiso 1 1 calc R U . . .
C22 C 0.4922(3) 0.76754(14) 0.5312(2) 0.0134(6) Uani 1 1 d . . . . .
C23 C 0.4096(3) 0.72774(14) 0.5152(2) 0.0138(6) Uani 1 1 d . . . . .
C24 C 0.4399(3) 0.67343(15) 0.5115(3) 0.0139(6) Uani 1 1 d . . . . .
C25 C 0.3697(3) 0.63124(15) 0.5071(3) 0.0169(7) Uani 1 1 d . . . . .
H25 H 0.392932 0.594571 0.506572 0.020 Uiso 1 1 calc R U . . .
C26 C 0.2635(3) 0.64300(16) 0.5033(3) 0.0188(7) Uani 1 1 d . . . . .
C27 C 0.2323(3) 0.69762(15) 0.5022(3) 0.0175(7) Uani 1 1 d . . . . .
H27 H 0.160524 0.706053 0.496685 0.021 Uiso 1 1 calc R U . . .
C28 C 0.3037(3) 0.73951(15) 0.5092(3) 0.0151(7) Uani 1 1 d . . . . .
H28 H 0.280907 0.776251 0.509756 0.018 Uiso 1 1 calc R U . . .
C29 C 0.1850(3) 0.59737(18) 0.4984(4) 0.0310(10) Uani 1 1 d . . . . .
H29A H 0.219990 0.562831 0.515523 0.046 Uiso 1 1 calc R U . . .
H29B H 0.151325 0.595296 0.428117 0.046 Uiso 1 1 calc R U . . .
H29C H 0.132749 0.604387 0.548543 0.046 Uiso 1 1 calc R U . . .
C30 C 0.7766(3) 0.75059(17) 0.5987(3) 0.0225(8) Uani 1 1 d . . . . .
H30A H 0.767044 0.712744 0.620146 0.034 Uiso 1 1 calc R U . . .
H30B H 0.813096 0.770791 0.655577 0.034 Uiso 1 1 calc R U . . .
H30C H 0.817375 0.751481 0.537234 0.034 Uiso 1 1 calc R U . . .
C31 C 0.7812(3) 0.66949(15) 0.3945(3) 0.0178(7) Uani 1 1 d . . . . .
C32 C 0.8891(3) 0.64806(18) 0.3718(4) 0.0283(9) Uani 1 1 d . . . . .
C33 C 0.5616(3) 0.58011(15) 0.3634(3) 0.0181(7) Uani 1 1 d . . . . .
C34 C 0.5533(4) 0.51966(18) 0.3348(3) 0.0371(11) Uani 1 1 d . . . . .
Cl1 Cl 1.0594(2) 0.53131(8) 0.20927(19) 0.0972(8) Uani 1 1 d . . . . .
Cl2 Cl 1.0901(2) 0.44954(14) 0.37169(19) 0.1291(11) Uani 1 1 d . . . . .
C35 C 1.0009(6) 0.4834(3) 0.2867(6) 0.0673(19) Uani 1 1 d . . . . .
H35A H 0.963698 0.456285 0.241170 0.081 Uiso 1 1 calc R U . . .
H35B H 0.949200 0.501917 0.327690 0.081 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'
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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
O3 Au1 O1 82.24(10) . . ?
O3 Au1 N1 173.84(11) . . ?
N1 Au1 O1 103.80(11) . . ?
C7 Au1 O1 172.37(12) . . ?
C7 Au1 O3 92.46(12) . . ?
C7 Au1 N1 81.65(13) . . ?
C14 O1 Au1 115.5(2) . . ?
C16 O3 Au1 113.4(2) . . ?
C1 N1 Au1 126.4(2) . . ?
C1 N1 C5 120.9(3) . . ?
C5 N1 Au1 112.6(2) . . ?
N1 C1 C2 118.7(3) . . ?
N1 C1 C13 120.9(3) . . ?
C2 C1 C13 120.3(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 120.2(3) . . ?
N1 C5 C6 114.2(3) . . ?
C4 C5 C6 125.4(3) . . ?
C7 C6 C5 116.2(3) . . ?
C7 C6 C11 118.3(3) . . ?
C11 C6 C5 125.4(3) . . ?
C6 C7 Au1 112.3(2) . . ?
C8 C7 Au1 125.0(3) . . ?
C8 C7 C6 122.4(3) . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C12 120.5(3) . . ?
C10 C9 C8 118.9(3) . . ?
C10 C9 C12 120.6(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 H11 120.2 . . ?
C10 C11 C6 119.7(3) . . ?
C10 C11 H11 120.2 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C13 H13A 109.5 . . ?
C1 C13 H13B 109.5 . . ?
C1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C14 C15 112.2(3) . . ?
O2 C14 O1 129.7(3) . . ?
O2 C14 C15 118.0(3) . . ?
F1 C15 F2 106.0(4) . . ?
F1 C15 C14 110.6(4) . . ?
F2 C15 C14 110.9(3) . . ?
F3 C15 F1 107.6(4) . . ?
F3 C15 F2 106.4(4) . . ?
F3 C15 C14 114.8(3) . . ?
O3 C16 C17 112.2(4) . . ?
O4 C16 O3 128.9(4) . . ?
O4 C16 C17 118.9(4) . . ?
F4 C17 F5 105.7(4) . . ?
F4 C17 C16 114.5(4) . . ?
F5 C17 C16 108.3(4) . . ?
F6 C17 F4 111.0(5) . . ?
F6 C17 F5 106.1(5) . . ?
F6 C17 C16 110.6(4) . . ?
O7 Au2 O5 82.01(11) . . ?
O7 Au2 N2 173.39(11) . . ?
N2 Au2 O5 104.53(11) . . ?
C24 Au2 O5 172.55(12) . . ?
C24 Au2 O7 91.75(13) . . ?
C24 Au2 N2 81.65(13) . . ?
C31 O5 Au2 115.2(2) . . ?
C33 O7 Au2 112.4(2) . . ?
C18 N2 Au2 126.2(2) . . ?
C18 N2 C22 120.9(3) . . ?
C22 N2 Au2 112.8(2) . . ?
N2 C18 C19 119.0(3) . . ?
N2 C18 C30 120.7(3) . . ?
C19 C18 C30 120.2(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.2(3) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.6(4) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
N2 C22 C23 114.1(3) . . ?
C21 C22 N2 120.0(3) . . ?
C21 C22 C23 125.8(3) . . ?
C24 C23 C22 116.3(3) . . ?
C24 C23 C28 118.3(3) . . ?
C28 C23 C22 125.3(3) . . ?
C23 C24 Au2 112.5(2) . . ?
C25 C24 Au2 125.0(3) . . ?
C25 C24 C23 122.4(3) . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.3(3) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C29 120.2(4) . . ?
C27 C26 C25 118.6(3) . . ?
C27 C26 C29 121.2(3) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.4(3) . . ?
C28 C27 H27 119.3 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 119.9(3) . . ?
C27 C28 H28 120.0 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C18 C30 H30A 109.5 . . ?
C18 C30 H30B 109.5 . . ?
C18 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O5 C31 C32 112.1(3) . . ?
O6 C31 O5 129.9(3) . . ?
O6 C31 C32 118.0(3) . . ?
F7 C32 F8 106.6(4) . . ?
F7 C32 F9 107.4(4) . . ?
F7 C32 C31 113.7(3) . . ?
F8 C32 C31 111.4(3) . . ?
F9 C32 F8 106.8(4) . . ?
F9 C32 C31 110.7(4) . . ?
O7 C33 C34 111.1(3) . . ?
O8 C33 O7 129.0(3) . . ?
O8 C33 C34 119.9(3) . . ?
F10 C34 F12 106.8(4) . . ?
F10 C34 C33 111.5(4) . . ?
F11 C34 F10 107.7(4) . . ?
F11 C34 F12 107.3(4) . . ?
F11 C34 C33 111.7(4) . . ?
F12 C34 C33 111.6(3) . . ?
Cl1 C35 Cl2 112.6(4) . . ?
Cl1 C35 H35A 109.1 . . ?
Cl1 C35 H35B 109.1 . . ?
Cl2 C35 H35A 109.1 . . ?
Cl2 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 O1 2.113(2) . ?
Au1 O3 2.011(2) . ?
Au1 N1 2.034(3) . ?
Au1 C7 1.994(3) . ?
F1 C15 1.328(5) . ?
F2 C15 1.363(5) . ?
F3 C15 1.318(5) . ?
F4 C17 1.302(6) . ?
F5 C17 1.336(6) . ?
F6 C17 1.298(6) . ?
O1 C14 1.277(4) . ?
O2 C14 1.210(4) . ?
O3 C16 1.285(5) . ?
O4 C16 1.204(5) . ?
N1 C1 1.355(4) . ?
N1 C5 1.376(4) . ?
C1 C2 1.392(5) . ?
C1 C13 1.490(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(5) . ?
C5 C6 1.454(5) . ?
C6 C7 1.393(5) . ?
C6 C11 1.402(5) . ?
C7 C8 1.378(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.401(5) . ?
C9 C10 1.397(5) . ?
C9 C12 1.507(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(5) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.529(5) . ?
C16 C17 1.556(6) . ?
Au2 O5 2.112(3) . ?
Au2 O7 2.010(3) . ?
Au2 N2 2.033(3) . ?
Au2 C24 1.992(3) . ?
F7 C32 1.311(5) . ?
F8 C32 1.334(5) . ?
F9 C32 1.317(6) . ?
F10 C34 1.323(6) . ?
F11 C34 1.309(6) . ?
F12 C34 1.330(5) . ?
O5 C31 1.275(5) . ?
O6 C31 1.205(4) . ?
O7 C33 1.282(4) . ?
O8 C33 1.208(4) . ?
N2 C18 1.356(4) . ?
N2 C22 1.377(4) . ?
C18 C19 1.382(5) . ?
C18 C30 1.497(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(5) . ?
C22 C23 1.454(5) . ?
C23 C24 1.392(5) . ?
C23 C28 1.397(5) . ?
C24 C25 1.377(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.402(5) . ?
C26 C27 1.401(5) . ?
C26 C29 1.511(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(5) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.538(5) . ?
C33 C34 1.532(5) . ?
Cl1 C35 1.748(7) . ?
Cl2 C35 1.748(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 O1 C14 O2 -9.3(5) . . . . ?
Au1 O1 C14 C15 173.6(3) . . . . ?
Au1 O3 C16 O4 3.4(5) . . . . ?
Au1 O3 C16 C17 -178.6(3) . . . . ?
Au1 N1 C1 C2 -171.7(3) . . . . ?
Au1 N1 C1 C13 12.2(5) . . . . ?
Au1 N1 C5 C4 171.3(2) . . . . ?
Au1 N1 C5 C6 -12.9(3) . . . . ?
Au1 C7 C8 C9 172.8(3) . . . . ?
O1 C14 C15 F1 95.0(4) . . . . ?
O1 C14 C15 F2 -147.7(3) . . . . ?
O1 C14 C15 F3 -27.0(5) . . . . ?
O2 C14 C15 F1 -82.4(5) . . . . ?
O2 C14 C15 F2 34.9(5) . . . . ?
O2 C14 C15 F3 155.6(4) . . . . ?
O3 C16 C17 F4 16.1(6) . . . . ?
O3 C16 C17 F5 -101.6(5) . . . . ?
O3 C16 C17 F6 142.5(5) . . . . ?
O4 C16 C17 F4 -165.6(4) . . . . ?
O4 C16 C17 F5 76.7(5) . . . . ?
O4 C16 C17 F6 -39.2(6) . . . . ?
N1 C1 C2 C3 -0.9(5) . . . . ?
N1 C5 C6 C7 0.8(4) . . . . ?
N1 C5 C6 C11 -175.2(3) . . . . ?
C1 N1 C5 C4 -6.5(5) . . . . ?
C1 N1 C5 C6 169.2(3) . . . . ?
C1 C2 C3 C4 -3.2(6) . . . . ?
C2 C3 C4 C5 2.5(5) . . . . ?
C3 C4 C5 N1 2.3(5) . . . . ?
C3 C4 C5 C6 -173.0(3) . . . . ?
C4 C5 C6 C7 176.3(3) . . . . ?
C4 C5 C6 C11 0.2(5) . . . . ?
C5 N1 C1 C2 5.8(5) . . . . ?
C5 N1 C1 C13 -170.2(3) . . . . ?
C5 C6 C7 Au1 12.0(4) . . . . ?
C5 C6 C7 C8 -174.2(3) . . . . ?
C5 C6 C11 C10 174.5(3) . . . . ?
C6 C7 C8 C9 -0.3(5) . . . . ?
C7 C6 C11 C10 -1.5(5) . . . . ?
C7 C8 C9 C10 -2.2(5) . . . . ?
C7 C8 C9 C12 178.6(3) . . . . ?
C8 C9 C10 C11 2.9(5) . . . . ?
C9 C10 C11 C6 -1.0(5) . . . . ?
C11 C6 C7 Au1 -171.7(2) . . . . ?
C11 C6 C7 C8 2.2(5) . . . . ?
C12 C9 C10 C11 -177.9(3) . . . . ?
C13 C1 C2 C3 175.2(3) . . . . ?
Au2 O5 C31 O6 12.4(5) . . . . ?
Au2 O5 C31 C32 -170.1(3) . . . . ?
Au2 O7 C33 O8 -3.2(5) . . . . ?
Au2 O7 C33 C34 178.4(3) . . . . ?
Au2 N2 C18 C19 171.0(3) . . . . ?
Au2 N2 C18 C30 -11.9(5) . . . . ?
Au2 N2 C22 C21 -170.7(3) . . . . ?
Au2 N2 C22 C23 12.9(3) . . . . ?
Au2 C24 C25 C26 -173.4(3) . . . . ?
O5 C31 C32 F7 36.6(5) . . . . ?
O5 C31 C32 F8 157.1(4) . . . . ?
O5 C31 C32 F9 -84.3(5) . . . . ?
O6 C31 C32 F7 -145.6(4) . . . . ?
O6 C31 C32 F8 -25.1(6) . . . . ?
O6 C31 C32 F9 93.5(5) . . . . ?
O7 C33 C34 F10 -62.0(5) . . . . ?
O7 C33 C34 F11 58.6(5) . . . . ?
O7 C33 C34 F12 178.7(4) . . . . ?
O8 C33 C34 F10 119.5(5) . . . . ?
O8 C33 C34 F11 -120.0(5) . . . . ?
O8 C33 C34 F12 0.1(6) . . . . ?
N2 C18 C19 C20 0.4(5) . . . . ?
N2 C22 C23 C24 -1.6(4) . . . . ?
N2 C22 C23 C28 174.8(3) . . . . ?
C18 N2 C22 C21 5.6(5) . . . . ?
C18 N2 C22 C23 -170.7(3) . . . . ?
C18 C19 C20 C21 3.1(6) . . . . ?
C19 C20 C21 C22 -2.3(5) . . . . ?
C20 C21 C22 N2 -2.0(5) . . . . ?
C20 C21 C22 C23 173.9(3) . . . . ?
C21 C22 C23 C24 -177.7(3) . . . . ?
C21 C22 C23 C28 -1.3(5) . . . . ?
C22 N2 C18 C19 -4.8(5) . . . . ?
C22 N2 C18 C30 172.3(3) . . . . ?
C22 C23 C24 Au2 -10.8(4) . . . . ?
C22 C23 C24 C25 173.5(3) . . . . ?
C22 C23 C28 C27 -174.7(3) . . . . ?
C23 C24 C25 C26 1.8(5) . . . . ?
C24 C23 C28 C27 1.6(5) . . . . ?
C24 C25 C26 C27 1.1(5) . . . . ?
C24 C25 C26 C29 -179.9(4) . . . . ?
C25 C26 C27 C28 -2.7(5) . . . . ?
C26 C27 C28 C23 1.3(5) . . . . ?
C28 C23 C24 Au2 172.6(2) . . . . ?
C28 C23 C24 C25 -3.1(5) . . . . ?
C29 C26 C27 C28 178.4(4) . . . . ?
C30 C18 C19 C20 -176.7(3) . . . . ?
