# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ilma64_final
_database_code_depnum_ccdc_archive 'CCDC 2085151'
_audit_update_record             
;
2021-05-21 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_audit_creation_date             2021-05-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
ingalsc@kjemi.uio.no
david.wragg@smn.uio.no
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H7 Au F9 N O4'
_chemical_formula_sum            'C16 H7 Au F9 N O4'
_chemical_formula_weight         645.19
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   7.9194(7)
_cell_length_b                   22.7352(19)
_cell_length_c                   9.8659(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.171(2)
_cell_angle_gamma                90
_cell_volume                     1748.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      33.35
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.482
_shelx_estimated_absorpt_T_min   0.032
_exptl_absorpt_coefficient_mu    8.534
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1160 before and 0.0465 after correction.
The Ratio of minimum to maximum transmission is 0.4099.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          1.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            39659
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.384
_diffrn_reflns_theta_min         2.281
_diffrn_ambient_temperature      100.0
_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 0.944
_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_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5833
_reflns_number_total             6415
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.615
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         6415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0231
_refine_ls_restrained_S_all      1.124
_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)+(0.0154P)²+4.6906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0502
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.47507(2) 0.54372(2) 0.31389(2) 0.00970(3) Uani 1 1 d . . . . .
F1 F 0.9093(3) 0.76162(10) 0.1383(3) 0.0488(7) Uani 1 1 d . . . . .
F2 F 0.6709(4) 0.76637(9) 0.0020(2) 0.0477(7) Uani 1 1 d . . . . .
F3 F 0.6784(4) 0.77075(9) 0.2182(3) 0.0502(7) Uani 1 1 d . . . . .
F4 F -0.0661(3) 0.41778(12) 0.3755(2) 0.0440(6) Uani 1 1 d . . . . .
F5 F 0.0840(3) 0.44887(9) 0.5624(2) 0.0270(4) Uani 1 1 d . . . . .
F6 F 0.1836(3) 0.37984(9) 0.4530(3) 0.0371(5) Uani 1 1 d . . . . .
F7 F 0.0399(3) 0.69768(11) 0.3991(3) 0.0411(6) Uani 1 1 d . . . . .
F8 F 0.2667(4) 0.74394(9) 0.3704(3) 0.0483(7) Uani 1 1 d . . . . .
F9 F 0.2655(3) 0.69262(10) 0.5523(2) 0.0362(5) Uani 1 1 d . . . . .
O1 O 0.3923(2) 0.61303(8) 0.40974(19) 0.0138(3) Uani 1 1 d . . . . .
O2 O 0.1952(3) 0.63353(11) 0.2215(2) 0.0301(5) Uani 1 1 d . . . . .
N1 N 0.5740(3) 0.47715(9) 0.2195(2) 0.0114(4) Uani 1 1 d . . . . .
O3 O 0.3271(2) 0.49018(8) 0.42144(19) 0.0141(3) Uani 1 1 d . . . . .
C1 C 0.5433(3) 0.42013(11) 0.2431(3) 0.0145(4) Uani 1 1 d . . . . .
H1 H 0.477407 0.409972 0.311238 0.017 Uiso 1 1 calc R U . . .
C2 C 0.6068(4) 0.37618(11) 0.1690(3) 0.0163(5) Uani 1 1 d . . . . .
H2 H 0.583974 0.336025 0.185392 0.020 Uiso 1 1 calc R U . . .
C3 C 0.7041(3) 0.39149(12) 0.0707(3) 0.0165(5) Uani 1 1 d . . . . .
H3 H 0.746418 0.361834 0.017682 0.020 Uiso 1 1 calc R U . . .
C4 C 0.7398(3) 0.45048(12) 0.0499(3) 0.0151(5) Uani 1 1 d . . . . .
H4 H 0.808000 0.461342 -0.016249 0.018 Uiso 1 1 calc R U . . .
C5 C 0.6746(3) 0.49305(11) 0.1267(2) 0.0117(4) Uani 1 1 d . . . . .
C6 C 0.7001(3) 0.55711(11) 0.1200(3) 0.0127(4) Uani 1 1 d . . . . .
C7 C 0.6169(3) 0.59108(11) 0.2065(2) 0.0101(4) Uani 1 1 d . . . . .
C8 C 0.6321(3) 0.65178(11) 0.2104(3) 0.0133(4) Uani 1 1 d . . . . .
H8 H 0.576656 0.674580 0.270248 0.016 Uiso 1 1 calc R U . . .
C9 C 0.7311(3) 0.67852(11) 0.1241(3) 0.0146(4) Uani 1 1 d . . . . .
C10 C 0.7469(4) 0.74427(12) 0.1215(3) 0.0196(5) Uani 1 1 d . . . . .
C11 C 0.8143(3) 0.64527(12) 0.0371(3) 0.0167(5) Uani 1 1 d . . . . .
H11 H 0.881438 0.664253 -0.020815 0.020 Uiso 1 1 calc R U . . .
C12 C 0.7993(3) 0.58439(12) 0.0350(3) 0.0151(5) Uani 1 1 d . . . . .
H12 H 0.856180 0.561570 -0.023864 0.018 Uiso 1 1 calc R U . . .
C13 C 0.1817(3) 0.47393(11) 0.3516(3) 0.0126(4) Uani 1 1 d . . . . .
O14 O 0.1174(3) 0.48626(11) 0.2347(2) 0.0222(4) Uani 1 1 d . . . . .
C15 C 0.0912(4) 0.42982(13) 0.4345(3) 0.0197(5) Uani 1 1 d . . . . .
C16 C 0.2663(4) 0.64178(12) 0.3384(3) 0.0165(5) Uani 1 1 d . . . . .
C17 C 0.2095(4) 0.69453(12) 0.4183(3) 0.0192(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.0065(18) . ?
Au1 N1 2.007(2) . ?
Au1 O3 2.1026(18) . ?
Au1 C7 1.991(2) . ?
F1 C10 1.328(4) . ?
F2 C10 1.325(4) . ?
F3 C10 1.322(4) . ?
F4 C15 1.308(3) . ?
F5 C15 1.345(4) . ?
F6 C15 1.346(4) . ?
F7 C17 1.325(4) . ?
F8 C17 1.329(3) . ?
F9 C17 1.318(4) . ?
O1 C16 1.293(3) . ?
O2 C16 1.206(4) . ?
N1 C1 1.347(3) . ?
N1 C5 1.364(3) . ?
O3 C13 1.287(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.384(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(3) . ?
C5 C6 1.473(3) . ?
C6 C7 1.399(3) . ?
C6 C12 1.392(4) . ?
C7 C8 1.385(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(4) . ?
C9 C10 1.501(4) . ?
C9 C11 1.394(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(4) . ?
C12 H12 0.9500 . ?
C13 O14 1.209(3) . ?
C13 C15 1.548(4) . ?
C16 C17 1.545(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
O1 Au1 N1 175.98(8) . . ?
O1 Au1 O3 87.67(7) . . ?
N1 Au1 O3 95.48(8) . . ?
C7 Au1 O1 95.05(9) . . ?
C7 Au1 N1 81.83(9) . . ?
C7 Au1 O3 177.24(9) . . ?
C16 O1 Au1 115.18(17) . . ?
C1 N1 Au1 123.29(17) . . ?
C1 N1 C5 121.0(2) . . ?
C5 N1 Au1 115.70(17) . . ?
C13 O3 Au1 114.95(16) . . ?
N1 C1 H1 119.6 . . ?
N1 C1 C2 120.7(2) . . ?
C2 C1 H1 119.6 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.1(2) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 120.1(2) . . ?
N1 C5 C6 113.1(2) . . ?
C4 C5 C6 126.8(2) . . ?
C7 C6 C5 115.8(2) . . ?
C12 C6 C5 124.3(2) . . ?
C12 C6 C7 119.9(2) . . ?
C6 C7 Au1 113.36(18) . . ?
C8 C7 Au1 125.36(18) . . ?
C8 C7 C6 121.3(2) . . ?
C7 C8 H8 120.9 . . ?
C7 C8 C9 118.2(2) . . ?
C9 C8 H8 120.9 . . ?
C8 C9 C10 120.1(2) . . ?
C11 C9 C8 121.2(2) . . ?
C11 C9 C10 118.7(2) . . ?
F1 C10 C9 112.1(3) . . ?
F2 C10 F1 106.0(3) . . ?
F2 C10 C9 111.5(2) . . ?
F3 C10 F1 106.6(3) . . ?
F3 C10 F2 106.9(3) . . ?
F3 C10 C9 113.3(2) . . ?
C9 C11 H11 120.0 . . ?
C12 C11 C9 120.1(2) . . ?
C12 C11 H11 120.0 . . ?
C6 C12 H12 120.3 . . ?
C11 C12 C6 119.4(2) . . ?
C11 C12 H12 120.3 . . ?
O3 C13 C15 110.9(2) . . ?
O14 C13 O3 129.1(2) . . ?
O14 C13 C15 119.9(2) . . ?
F4 C15 F5 106.9(2) . . ?
F4 C15 F6 109.6(3) . . ?
F4 C15 C13 113.2(2) . . ?
F5 C15 F6 104.9(2) . . ?
F5 C15 C13 112.8(2) . . ?
F6 C15 C13 109.1(2) . . ?
O1 C16 C17 112.4(2) . . ?
O2 C16 O1 128.9(3) . . ?
O2 C16 C17 118.7(3) . . ?
F7 C17 F8 107.7(3) . . ?
F7 C17 C16 110.4(2) . . ?
F8 C17 C16 109.0(2) . . ?
F9 C17 F7 107.4(2) . . ?
F9 C17 F8 108.0(3) . . ?
F9 C17 C16 114.2(2) . . ?

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 C16 O2 -2.2(4) . . . . ?
Au1 O1 C16 C17 -179.90(17) . . . . ?
Au1 N1 C1 C2 176.2(2) . . . . ?
Au1 N1 C5 C4 -175.88(19) . . . . ?
Au1 N1 C5 C6 3.6(3) . . . . ?
Au1 O3 C13 O14 -1.9(4) . . . . ?
Au1 O3 C13 C15 174.25(16) . . . . ?
Au1 C7 C8 C9 -177.27(19) . . . . ?
O1 C16 C17 F7 -137.5(3) . . . . ?
O1 C16 C17 F8 104.4(3) . . . . ?
O1 C16 C17 F9 -16.4(3) . . . . ?
O2 C16 C17 F7 44.6(4) . . . . ?
O2 C16 C17 F8 -73.6(4) . . . . ?
O2 C16 C17 F9 165.6(3) . . . . ?
N1 C1 C2 C3 0.6(4) . . . . ?
N1 C5 C6 C7 -0.9(3) . . . . ?
N1 C5 C6 C12 179.1(2) . . . . ?
O3 C13 C15 F4 171.8(3) . . . . ?
O3 C13 C15 F5 50.2(3) . . . . ?
O3 C13 C15 F6 -65.9(3) . . . . ?
C1 N1 C5 C4 3.3(4) . . . . ?
C1 N1 C5 C6 -177.2(2) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C4 C5 N1 -1.3(4) . . . . ?
C3 C4 C5 C6 179.3(2) . . . . ?
C4 C5 C6 C7 178.5(2) . . . . ?
C4 C5 C6 C12 -1.5(4) . . . . ?
C5 N1 C1 C2 -3.0(4) . . . . ?
C5 C6 C7 Au1 -2.2(3) . . . . ?
C5 C6 C7 C8 179.4(2) . . . . ?
C5 C6 C12 C11 180.0(2) . . . . ?
C6 C7 C8 C9 0.9(4) . . . . ?
C7 C6 C12 C11 -0.1(4) . . . . ?
C7 C8 C9 C10 178.1(2) . . . . ?
C7 C8 C9 C11 -0.7(4) . . . . ?
C8 C9 C10 F1 128.7(3) . . . . ?
C8 C9 C10 F2 -112.6(3) . . . . ?
C8 C9 C10 F3 8.0(4) . . . . ?
C8 C9 C11 C12 0.1(4) . . . . ?
C9 C11 C12 C6 0.2(4) . . . . ?
C10 C9 C11 C12 -178.7(3) . . . . ?
C11 C9 C10 F1 -52.4(4) . . . . ?
C11 C9 C10 F2 66.2(4) . . . . ?
C11 C9 C10 F3 -173.2(3) . . . . ?
C12 C6 C7 Au1 177.84(19) . . . . ?
C12 C6 C7 C8 -0.5(4) . . . . ?
O14 C13 C15 F4 -11.7(4) . . . . ?
O14 C13 C15 F5 -133.2(3) . . . . ?
O14 C13 C15 F6 110.7(3) . . . . ?

_olex2_date_sample_data_collection 2021-03-11
_olex2_date_sample_submission    2021-03-01
_olex2_exptl_crystal_mounting_method 
'Frozen on a Mitegen cryoloop using Paretone oil.'
_olex2_submission_original_sample_id ILMA64
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
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data_mo_il_dimethyl_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2086346'
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_audit_creation_date             2021-05-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
ingalsc@kjemi.uio.no
m.s.m.holmsen@kjemi.uio.no
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H12 Au F6 N O4'
_chemical_formula_sum            'C17 H12 Au F6 N O4'
_chemical_formula_weight         605.24
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   10.349(3)
_cell_length_b                   19.446(5)
_cell_length_c                   9.020(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.225(8)
_cell_angle_gamma                90
_cell_volume                     1759.6(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.201
_shelx_estimated_absorpt_T_min   0.096
_exptl_absorpt_coefficient_mu    8.448
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1203 before and 0.0499 after correction.
The Ratio of minimum to maximum transmission is 0.5557.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            46733
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.560
_diffrn_reflns_theta_min         2.284
_diffrn_ambient_temperature      100.0
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5081
_reflns_number_total             5374
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.977
_refine_diff_density_min         -1.447
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         5374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0178
_refine_ls_restrained_S_all      1.192
_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)+(0.0105P)²+2.6848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0393
_refine_ls_wR_factor_ref         0.0398
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C5(H5), C8(H8), C10(H10), C9(H9), C3(H3)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.80486(2) 0.47875(2) 0.43610(2) 0.00889(3) Uani 1 1 d . . . . .
O3 O 0.91090(16) 0.56934(8) 0.41013(19) 0.0136(3) Uani 1 1 d . . . . .
F6 F 1.05817(15) 0.65946(9) 0.2971(2) 0.0253(3) Uani 1 1 d . . . . .
F2 F 0.75946(15) 0.37129(8) -0.09906(17) 0.0197(3) Uani 1 1 d . . . . .
O1 O 0.87183(16) 0.44331(8) 0.25951(18) 0.0130(3) Uani 1 1 d . . . . .
F1 F 0.89317(17) 0.45743(9) -0.06346(19) 0.0255(3) Uani 1 1 d . . . . .
N1 N 0.73828(19) 0.51699(9) 0.6094(2) 0.0106(3) Uani 1 1 d . . . . .
C1 C 0.6959(2) 0.39679(11) 0.4713(3) 0.0111(4) Uani 1 1 d . . . . .
F3 F 0.95013(16) 0.36329(9) 0.06234(18) 0.0280(4) Uani 1 1 d . . . . .
O2 O 0.66356(17) 0.44164(10) 0.1035(2) 0.0199(4) Uani 1 1 d . . . . .
O4 O 0.73543(18) 0.60245(10) 0.2212(2) 0.0223(4) Uani 1 1 d . . . . .
C6 C 0.6120(2) 0.41451(11) 0.5671(2) 0.0116(4) Uani 1 1 d . . . . .
C7 C 0.6382(2) 0.48068(11) 0.6456(2) 0.0105(4) Uani 1 1 d . . . . .
F4 F 0.9213(2) 0.71979(9) 0.3863(3) 0.0430(5) Uani 1 1 d . . . . .
F5 F 0.88533(17) 0.70139(10) 0.1446(2) 0.0372(5) Uani 1 1 d . . . . .
C11 C 0.7846(2) 0.57577(12) 0.6816(3) 0.0142(4) Uani 1 1 d . . . . .
H11 H 0.855879 0.599467 0.654711 0.017 Uiso 1 1 calc R U . . .
C16 C 0.8480(2) 0.60860(12) 0.3019(3) 0.0129(4) Uani 1 1 d . . . . .
C5 C 0.5173(2) 0.36805(12) 0.5931(3) 0.0146(4) Uani 1 1 d . . . . .
H5 H 0.459316 0.380939 0.655361 0.017 Uiso 1 1 calc R U . . .
C8 C 0.5778(2) 0.50624(12) 0.7571(3) 0.0136(4) Uani 1 1 d . . . . .
H8 H 0.506027 0.482103 0.781814 0.016 Uiso 1 1 calc R U . . .
C10 C 0.7294(2) 0.60207(12) 0.7948(3) 0.0169(4) Uani 1 1 d . . . . .
H10 H 0.762962 0.643263 0.846797 0.020 Uiso 1 1 calc R U . . .
C9 C 0.6238(2) 0.56714(13) 0.8310(3) 0.0169(4) Uani 1 1 d . . . . .
H9 H 0.583347 0.585098 0.906570 0.020 Uiso 1 1 calc R U . . .
C14 C 0.7826(2) 0.43291(12) 0.1324(3) 0.0131(4) Uani 1 1 d . . . . .
C2 C 0.6940(2) 0.33032(12) 0.4124(3) 0.0139(4) Uani 1 1 d . . . . .
C3 C 0.5978(2) 0.28511(12) 0.4428(3) 0.0172(5) Uani 1 1 d . . . . .
H3 H 0.594218 0.239768 0.402805 0.021 Uiso 1 1 calc R U . . .
C15 C 0.8483(2) 0.40573(12) 0.0072(3) 0.0140(4) Uani 1 1 d . . . . .
C4 C 0.5077(2) 0.30278(12) 0.5279(3) 0.0169(4) Uani 1 1 d . . . . .
C17 C 0.9297(2) 0.67288(12) 0.2817(3) 0.0165(4) Uani 1 1 d . . . . .
C13 C 0.7900(3) 0.30218(13) 0.3259(3) 0.0226(5) Uani 1 1 d . . . . .
H13A H 0.749404 0.304719 0.215753 0.034 Uiso 1 1 calc R U . . .
H13B H 0.810743 0.254168 0.355302 0.034 Uiso 1 1 calc R U . . .
H13C H 0.872231 0.329396 0.350320 0.034 Uiso 1 1 calc R U . . .
C12 C 0.4053(3) 0.25215(15) 0.5528(4) 0.0288(6) Uani 1 1 d . . . . .
H12A H 0.445221 0.222142 0.639158 0.043 Uiso 1 1 calc R U . . .
H12B H 0.373948 0.224268 0.460405 0.043 Uiso 1 1 calc R U . . .
H12C H 0.329818 0.277032 0.574962 0.043 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O3 2.1186(17) . ?
Au1 O1 2.0088(16) . ?
Au1 N1 1.9999(19) . ?
Au1 C1 2.022(2) . ?
O3 C16 1.283(3) . ?
F6 C17 1.328(3) . ?
F2 C15 1.334(3) . ?
O1 C14 1.299(3) . ?
F1 C15 1.333(3) . ?
N1 C7 1.358(3) . ?
N1 C11 1.344(3) . ?
C1 C6 1.410(3) . ?
C1 C2 1.396(3) . ?
F3 C15 1.335(3) . ?
O2 C14 1.207(3) . ?
O4 C16 1.219(3) . ?
C6 C7 1.462(3) . ?
C6 C5 1.395(3) . ?
C7 C8 1.400(3) . ?
F4 C17 1.330(3) . ?
F5 C17 1.330(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.385(3) . ?
C16 C17 1.545(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.392(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.392(3) . ?
C9 H9 0.9500 . ?
C14 C15 1.547(3) . ?
C2 C3 1.404(3) . ?
C2 C13 1.509(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(4) . ?
C4 C12 1.503(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

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
O1 Au1 O3 84.76(7) . . ?
O1 Au1 C1 99.69(8) . . ?
N1 Au1 O3 93.70(7) . . ?
N1 Au1 O1 178.22(7) . . ?
N1 Au1 C1 81.83(8) . . ?
C1 Au1 O3 175.38(8) . . ?
C16 O3 Au1 113.53(14) . . ?
C14 O1 Au1 116.40(14) . . ?
C7 N1 Au1 115.10(15) . . ?
C11 N1 Au1 122.98(15) . . ?
C11 N1 C7 121.87(19) . . ?
C6 C1 Au1 110.77(16) . . ?
C2 C1 Au1 128.81(17) . . ?
C2 C1 C6 120.4(2) . . ?
C1 C6 C7 116.32(19) . . ?
C5 C6 C1 120.6(2) . . ?
C5 C6 C7 122.9(2) . . ?
N1 C7 C6 113.75(19) . . ?
N1 C7 C8 119.3(2) . . ?
C8 C7 C6 126.8(2) . . ?
N1 C11 H11 119.7 . . ?
N1 C11 C10 120.6(2) . . ?
C10 C11 H11 119.7 . . ?
O3 C16 C17 112.41(19) . . ?
O4 C16 O3 128.9(2) . . ?
O4 C16 C17 118.7(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 119.9(2) . . ?
C4 C5 H5 120.0 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.2(2) . . ?
C9 C8 H8 120.4 . . ?
C11 C10 H10 120.6 . . ?
C11 C10 C9 118.9(2) . . ?
C9 C10 H10 120.6 . . ?
C8 C9 C10 120.1(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
O1 C14 C15 110.68(19) . . ?
O2 C14 O1 129.4(2) . . ?
O2 C14 C15 119.9(2) . . ?
C1 C2 C3 116.8(2) . . ?
C1 C2 C13 125.7(2) . . ?
C3 C2 C13 117.5(2) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 C2 123.9(2) . . ?
C4 C3 H3 118.1 . . ?
F2 C15 F3 107.39(19) . . ?
F2 C15 C14 110.30(19) . . ?
F1 C15 F2 107.14(19) . . ?
F1 C15 F3 108.0(2) . . ?
F1 C15 C14 111.00(19) . . ?
F3 C15 C14 112.79(19) . . ?
C5 C4 C12 120.9(2) . . ?
C3 C4 C5 118.1(2) . . ?
C3 C4 C12 121.0(2) . . ?
F6 C17 F4 107.4(2) . . ?
F6 C17 F5 106.7(2) . . ?
F6 C17 C16 113.04(19) . . ?
F4 C17 C16 109.79(19) . . ?
F5 C17 F4 107.8(2) . . ?
F5 C17 C16 111.9(2) . . ?
C2 C13 H13A 109.5 . . ?
C2 C13 H13B 109.5 . . ?
C2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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 O3 C16 O4 4.8(3) . . . . ?
Au1 O3 C16 C17 -177.91(14) . . . . ?
Au1 O1 C14 O2 0.2(3) . . . . ?
Au1 O1 C14 C15 -179.96(14) . . . . ?
Au1 N1 C7 C6 9.1(2) . . . . ?
Au1 N1 C7 C8 -174.99(16) . . . . ?
Au1 N1 C11 C10 176.10(17) . . . . ?
Au1 C1 C6 C7 -12.2(2) . . . . ?
Au1 C1 C6 C5 172.87(17) . . . . ?
Au1 C1 C2 C3 -173.37(17) . . . . ?
Au1 C1 C2 C13 9.6(4) . . . . ?
O3 C16 C17 F6 39.9(3) . . . . ?
O3 C16 C17 F4 -80.0(3) . . . . ?
O3 C16 C17 F5 160.3(2) . . . . ?
O1 C14 C15 F2 156.48(19) . . . . ?
O1 C14 C15 F1 -84.9(2) . . . . ?
O1 C14 C15 F3 36.4(3) . . . . ?
N1 C7 C8 C9 -1.7(3) . . . . ?
N1 C11 C10 C9 -0.9(4) . . . . ?
C1 C6 C7 N1 2.3(3) . . . . ?
C1 C6 C7 C8 -173.2(2) . . . . ?
C1 C6 C5 C4 1.9(3) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
O2 C14 C15 F2 -23.7(3) . . . . ?
O2 C14 C15 F1 94.9(3) . . . . ?
O2 C14 C15 F3 -143.8(2) . . . . ?
O4 C16 C17 F6 -142.5(2) . . . . ?
O4 C16 C17 F4 97.6(3) . . . . ?
O4 C16 C17 F5 -22.1(3) . . . . ?
C6 C1 C2 C3 5.2(3) . . . . ?
C6 C1 C2 C13 -171.8(2) . . . . ?
C6 C7 C8 C9 173.6(2) . . . . ?
C6 C5 C4 C3 2.5(3) . . . . ?
C6 C5 C4 C12 -179.2(2) . . . . ?
C7 N1 C11 C10 -1.2(3) . . . . ?
C7 C6 C5 C4 -172.7(2) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C11 N1 C7 C6 -173.4(2) . . . . ?
C11 N1 C7 C8 2.5(3) . . . . ?
C11 C10 C9 C8 1.6(4) . . . . ?
C5 C6 C7 N1 177.2(2) . . . . ?
C5 C6 C7 C8 1.7(4) . . . . ?
C2 C1 C6 C7 169.0(2) . . . . ?
C2 C1 C6 C5 -6.0(3) . . . . ?
C2 C3 C4 C5 -3.2(4) . . . . ?
C2 C3 C4 C12 178.6(2) . . . . ?
C13 C2 C3 C4 176.6(2) . . . . ?

_olex2_date_sample_data_collection 2021-05-25
_olex2_date_sample_submission    2021-04-29
_olex2_exptl_crystal_mounting_method 
'Frozen on a Mitegen cryoloop using Paretone oil.'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_il_ma_98_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2086931'
_audit_update_record             
;
2021-05-31 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_audit_creation_date             2021-05-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
ingalsc@kjemi.uio.no
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H7 Au F6 N2 O6'
_chemical_formula_sum            'C15 H7 Au F6 N2 O6'
_chemical_formula_weight         622.19
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3280(5)
_cell_length_b                   10.7406(7)
_cell_length_c                   11.6341(7)
_cell_angle_alpha                89.6840(10)
_cell_angle_beta                 77.0950(10)
_cell_angle_gamma                81.1020(10)
_cell_volume                     881.42(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.486
_shelx_estimated_absorpt_T_min   0.122
_exptl_absorpt_coefficient_mu    8.446
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1213 before and 0.0471 after correction.
The Ratio of minimum to maximum transmission is 0.4931.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38944
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.569
_diffrn_reflns_theta_min         2.590
_diffrn_ambient_temperature      100.0
_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 0.997
_diffrn_measured_fraction_theta_max 0.998
_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_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5278
_reflns_number_total             5421
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.256
_refine_diff_density_min         -1.620
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0164
_refine_ls_restrained_S_all      1.173
_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)+(0.0168P)²+1.1182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0403
_refine_ls_wR_factor_ref         0.0406
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C2(H2), C8(H8), C11(H11), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.46903(2) 0.69054(2) 0.53495(2) 0.00668(3) Uani 1 1 d . . . . .
O5 O 0.3333(2) 0.56630(15) 0.45763(15) 0.0114(3) Uani 1 1 d . . . . .
F3 F 0.1034(2) 0.41935(14) 0.39136(16) 0.0243(3) Uani 1 1 d . . . . .
O3 O 0.3535(2) 0.63076(15) 0.69479(14) 0.0117(3) Uani 1 1 d . . . . .
O6 O 0.1277(3) 0.73114(16) 0.41825(17) 0.0184(3) Uani 1 1 d . . . . .
N1 N 0.5995(3) 0.75564(17) 0.38156(16) 0.0086(3) Uani 1 1 d . . . . .
F1 F -0.0331(3) 0.57517(17) 0.30981(19) 0.0348(5) Uani 1 1 d . . . . .
F2 F 0.2594(3) 0.49844(19) 0.23699(15) 0.0316(4) Uani 1 1 d . . . . .
O4 O 0.1175(3) 0.79741(17) 0.71995(17) 0.0205(4) Uani 1 1 d . . . . .
C1 C 0.5975(3) 0.81532(19) 0.59903(19) 0.0091(4) Uani 1 1 d . . . . .
C4 C 0.7682(3) 1.0111(2) 0.6623(2) 0.0111(4) Uani 1 1 d . . . . .
H4 H 0.822865 1.078554 0.685980 0.013 Uiso 1 1 calc R U . . .
O1 O 0.7974(3) 1.0214(2) 0.89104(17) 0.0248(4) Uani 1 1 d . . . . .
C6 C 0.6840(3) 0.89249(19) 0.51225(19) 0.0087(4) Uani 1 1 d . . . . .
F6 F 0.1930(4) 0.53791(19) 0.89209(18) 0.0508(7) Uani 1 1 d . . . . .
C5 C 0.7651(3) 0.9923(2) 0.54470(19) 0.0101(4) Uani 1 1 d . . . . .
H5 H 0.818026 1.047204 0.486677 0.012 Uiso 1 1 calc R U . . .
O2 O 0.6157(3) 0.87974(19) 0.94084(17) 0.0259(4) Uani 1 1 d . . . . .
C2 C 0.6010(3) 0.8317(2) 0.71642(19) 0.0109(4) Uani 1 1 d . . . . .
H2 H 0.545204 0.778763 0.775322 0.013 Uiso 1 1 calc R U . . .
C8 C 0.7688(3) 0.9150(2) 0.2898(2) 0.0119(4) Uani 1 1 d . . . . .
H8 H 0.828279 0.986550 0.295700 0.014 Uiso 1 1 calc R U . . .
C3 C 0.6898(3) 0.9290(2) 0.74412(19) 0.0113(4) Uani 1 1 d . . . . .
N2 N 0.7017(3) 0.9449(2) 0.86802(18) 0.0160(4) Uani 1 1 d . . . . .
C11 C 0.5985(3) 0.7063(2) 0.27547(19) 0.0112(4) Uani 1 1 d . . . . .
H11 H 0.540944 0.633533 0.271222 0.013 Uiso 1 1 calc R U . . .
C12 C 0.1967(3) 0.6209(2) 0.4126(2) 0.0115(4) Uani 1 1 d . . . . .
C7 C 0.6853(3) 0.85758(19) 0.39084(19) 0.0089(4) Uani 1 1 d . . . . .
C13 C 0.1289(3) 0.5275(2) 0.3375(2) 0.0162(4) Uani 1 1 d . . . . .
C9 C 0.7649(3) 0.8671(2) 0.1799(2) 0.0144(4) Uani 1 1 d . . . . .
H9 H 0.819361 0.906582 0.110037 0.017 Uiso 1 1 calc R U . . .
C10 C 0.6803(3) 0.7606(2) 0.1731(2) 0.0145(4) Uani 1 1 d . . . . .
H10 H 0.679042 0.725669 0.098520 0.017 Uiso 1 1 calc R U . . .
C14 C 0.2014(3) 0.7021(2) 0.7509(2) 0.0130(4) Uani 1 1 d . . . . .
F4 F -0.0576(3) 0.6652(3) 0.9010(2) 0.0704(9) Uani 1 1 d . . . . .
F5 F 0.1695(6) 0.7276(3) 0.9533(2) 0.0779(11) Uani 1 1 d . . . . .
C15 C 0.1291(4) 0.6557(3) 0.8764(2) 0.0219(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O5 2.0984(16) . ?
Au1 O3 2.0097(16) . ?
Au1 N1 2.0047(18) . ?
Au1 C1 1.988(2) . ?
O5 C12 1.291(3) . ?
F3 C13 1.336(3) . ?
O3 C14 1.293(3) . ?
O6 C12 1.210(3) . ?
N1 C11 1.348(3) . ?
N1 C7 1.360(3) . ?
F1 C13 1.325(3) . ?
F2 C13 1.338(3) . ?
O4 C14 1.207(3) . ?
C1 C6 1.405(3) . ?
C1 C2 1.384(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(3) . ?
C4 C3 1.384(3) . ?
O1 N2 1.227(3) . ?
C6 C5 1.396(3) . ?
C6 C7 1.461(3) . ?
F6 C15 1.306(3) . ?
C5 H5 0.9500 . ?
O2 N2 1.223(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.388(3) . ?
C8 C9 1.388(3) . ?
C3 N2 1.476(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.378(3) . ?
C12 C13 1.541(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(3) . ?
C10 H10 0.9500 . ?
C14 C15 1.545(3) . ?
F4 C15 1.322(4) . ?
F5 C15 1.296(3) . ?

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 O5 89.37(7) . . ?
N1 Au1 O5 95.05(7) . . ?
N1 Au1 O3 175.35(7) . . ?
C1 Au1 O5 176.23(7) . . ?
C1 Au1 O3 94.01(8) . . ?
C1 Au1 N1 81.62(8) . . ?
C12 O5 Au1 114.39(14) . . ?
C14 O3 Au1 114.95(14) . . ?
C11 N1 Au1 123.34(15) . . ?
C11 N1 C7 121.29(19) . . ?
C7 N1 Au1 115.32(14) . . ?
C6 C1 Au1 113.09(15) . . ?
C2 C1 Au1 125.83(17) . . ?
C2 C1 C6 121.1(2) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.4(2) . . ?
C1 C6 C7 115.37(19) . . ?
C5 C6 C1 120.00(19) . . ?
C5 C6 C7 124.6(2) . . ?
C4 C5 C6 119.7(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C2 H2 121.5 . . ?
C1 C2 C3 116.9(2) . . ?
C3 C2 H2 121.5 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.5(2) . . ?
C9 C8 H8 120.2 . . ?
C4 C3 C2 123.8(2) . . ?
C4 C3 N2 118.4(2) . . ?
C2 C3 N2 117.8(2) . . ?
O1 N2 C3 118.2(2) . . ?
O2 N2 O1 124.4(2) . . ?
O2 N2 C3 117.4(2) . . ?
N1 C11 H11 119.8 . . ?
N1 C11 C10 120.5(2) . . ?
C10 C11 H11 119.8 . . ?
O5 C12 C13 111.56(19) . . ?
O6 C12 O5 128.8(2) . . ?
O6 C12 C13 119.6(2) . . ?
N1 C7 C6 113.69(18) . . ?
N1 C7 C8 119.87(19) . . ?
C8 C7 C6 126.4(2) . . ?
F3 C13 F2 107.0(2) . . ?
F3 C13 C12 112.8(2) . . ?
F1 C13 F3 107.2(2) . . ?
F1 C13 F2 108.0(2) . . ?
F1 C13 C12 112.16(19) . . ?
F2 C13 C12 109.4(2) . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.3(2) . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 119.5(2) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
O3 C14 C15 112.0(2) . . ?
O4 C14 O3 129.2(2) . . ?
O4 C14 C15 118.7(2) . . ?
F6 C15 C14 114.5(2) . . ?
F6 C15 F4 105.8(3) . . ?
F4 C15 C14 110.3(2) . . ?
F5 C15 F6 110.0(3) . . ?
F5 C15 C14 109.6(2) . . ?
F5 C15 F4 106.3(3) . . ?

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 O5 C12 O6 -7.0(3) . . . . ?
Au1 O5 C12 C13 169.22(15) . . . . ?
Au1 O3 C14 O4 1.7(3) . . . . ?
Au1 O3 C14 C15 -175.76(15) . . . . ?
Au1 N1 C11 C10 175.70(16) . . . . ?
Au1 N1 C7 C6 6.3(2) . . . . ?
Au1 N1 C7 C8 -175.76(16) . . . . ?
Au1 C1 C6 C5 174.18(16) . . . . ?
Au1 C1 C6 C7 -7.4(2) . . . . ?
Au1 C1 C2 C3 -176.47(16) . . . . ?
O5 C12 C13 F3 46.6(3) . . . . ?
O5 C12 C13 F1 167.8(2) . . . . ?
O5 C12 C13 F2 -72.4(3) . . . . ?
O3 C14 C15 F6 -19.7(3) . . . . ?
O3 C14 C15 F4 -138.9(3) . . . . ?
O3 C14 C15 F5 104.4(3) . . . . ?
O6 C12 C13 F3 -136.8(2) . . . . ?
O6 C12 C13 F1 -15.6(3) . . . . ?
O6 C12 C13 F2 104.2(3) . . . . ?
N1 C11 C10 C9 0.2(3) . . . . ?
O4 C14 C15 F6 162.5(3) . . . . ?
O4 C14 C15 F4 43.4(3) . . . . ?
O4 C14 C15 F5 -73.4(4) . . . . ?
C1 C6 C5 C4 3.2(3) . . . . ?
C1 C6 C7 N1 0.8(3) . . . . ?
C1 C6 C7 C8 -177.0(2) . . . . ?
C1 C2 C3 C4 2.0(3) . . . . ?
C1 C2 C3 N2 -177.63(19) . . . . ?
C4 C3 N2 O1 -7.4(3) . . . . ?
C4 C3 N2 O2 173.0(2) . . . . ?
C6 C1 C2 C3 1.3(3) . . . . ?
C5 C4 C3 C2 -2.7(3) . . . . ?
C5 C4 C3 N2 176.93(19) . . . . ?
C5 C6 C7 N1 179.06(19) . . . . ?
C5 C6 C7 C8 1.3(3) . . . . ?
C2 C1 C6 C5 -3.9(3) . . . . ?
C2 C1 C6 C7 174.49(19) . . . . ?
C2 C3 N2 O1 172.2(2) . . . . ?
C2 C3 N2 O2 -7.3(3) . . . . ?
C8 C9 C10 C11 1.4(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C11 N1 C7 C6 -175.90(18) . . . . ?
C11 N1 C7 C8 2.0(3) . . . . ?
C7 N1 C11 C10 -1.9(3) . . . . ?
C7 C6 C5 C4 -175.1(2) . . . . ?
C7 C8 C9 C10 -1.3(3) . . . . ?
C9 C8 C7 N1 -0.4(3) . . . . ?
C9 C8 C7 C6 177.2(2) . . . . ?

_olex2_date_sample_data_collection 2021-05-21
_olex2_date_sample_submission    2021-05-20
_olex2_exptl_crystal_mounting_method 
;
Frozen on a Mitegen cryoloop using Paretone oil.
;
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_il_155shorter_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2105655'
_audit_update_record             
;
2021-08-26 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_audit_creation_date             2021-08-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
ingalsc@kjemi.uio.no
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H12 Au F6 N O5'
_chemical_formula_sum            'C17 H12 Au F6 N O5'
_chemical_formula_weight         621.24
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2070(10)
_cell_length_b                   9.8687(10)
_cell_length_c                   11.0143(12)
_cell_angle_alpha                81.490(2)
_cell_angle_beta                 67.125(2)
_cell_angle_gamma                83.432(2)
_cell_volume                     910.14(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9118
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.66
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.355
_shelx_estimated_absorpt_T_min   0.068
_exptl_absorpt_coefficient_mu    8.173
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.2736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1210 before and 0.0621 after correction.
The Ratio of minimum to maximum transmission is 0.3667.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41502
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.656
_diffrn_reflns_theta_min         2.020
_diffrn_ambient_temperature      100.0
_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 0.996
_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_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5215
_reflns_number_total             5610
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.402
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         5610
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0194
_refine_ls_restrained_S_all      1.044
_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)+(0.0172P)²+0.6464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0422
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C7(H7), C1(H1), C3(H3), C2(H2)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.52836(2) 0.54821(2) 0.79016(2) 0.01045(3) Uani 1 1 d . . . . .
O2 O 0.6987(2) 0.67991(17) 0.73603(18) 0.0163(3) Uani 1 1 d . . . . .
F1 F 0.9146(2) 0.84717(18) 0.53420(17) 0.0313(4) Uani 1 1 d . . . . .
F2 F 0.7773(2) 1.02253(16) 0.62603(19) 0.0332(4) Uani 1 1 d . . . . .
F3 F 0.8864(2) 0.87351(18) 0.73258(18) 0.0337(4) Uani 1 1 d . . . . .
F5 F 0.1775(2) 0.92652(18) 1.08049(19) 0.0359(4) Uani 1 1 d . . . . .
O1 O 0.3273(2) 0.14412(18) 0.65817(18) 0.0192(4) Uani 1 1 d . . . . .
F6 F 0.2138(3) 0.75260(18) 1.20825(16) 0.0380(5) Uani 1 1 d . . . . .
O4 O 0.4258(2) 0.64036(17) 0.96903(17) 0.0158(3) Uani 1 1 d . . . . .
F4 F 0.4084(2) 0.8691(2) 1.0805(2) 0.0418(5) Uani 1 1 d . . . . .
O5 O 0.2173(2) 0.7375(2) 0.92107(18) 0.0219(4) Uani 1 1 d . . . . .
O3 O 0.5403(2) 0.8589(2) 0.6988(2) 0.0314(5) Uani 1 1 d . . . . .
N1 N 0.3780(2) 0.4014(2) 0.8329(2) 0.0125(4) Uani 1 1 d . . . . .
C11 C 0.6259(3) 0.4627(2) 0.6211(2) 0.0127(4) Uani 1 1 d . . . . .
C14 C 0.6636(3) 0.8066(3) 0.7002(2) 0.0168(5) Uani 1 1 d . . . . .
C8 C 0.7304(3) 0.3383(3) 0.3920(2) 0.0172(5) Uani 1 1 d . . . . .
H8 H 0.766557 0.295373 0.312792 0.021 Uiso 1 1 calc R U . . .
C10 C 0.7601(3) 0.5072(2) 0.5163(2) 0.0145(4) Uani 1 1 d . . . . .
H10 H 0.815279 0.579282 0.523635 0.017 Uiso 1 1 calc R U . . .
C7 C 0.5969(3) 0.2939(2) 0.4974(2) 0.0154(5) Uani 1 1 d . . . . .
H7 H 0.542438 0.221304 0.489961 0.019 Uiso 1 1 calc R U . . .
C6 C 0.5415(3) 0.3562(2) 0.6154(2) 0.0124(4) Uani 1 1 d . . . . .
C1 C 0.2608(3) 0.3829(3) 0.9526(2) 0.0164(5) Uani 1 1 d . . . . .
H1 H 0.248849 0.439777 1.018675 0.020 Uiso 1 1 calc R U . . .
C3 C 0.1773(3) 0.1984(3) 0.8825(3) 0.0178(5) Uani 1 1 d . . . . .
H3 H 0.106711 0.128356 0.900192 0.021 Uiso 1 1 calc R U . . .
C9 C 0.8132(3) 0.4445(2) 0.3994(2) 0.0151(4) Uani 1 1 d . . . . .
C13 C 0.2322(3) 0.0288(3) 0.6837(3) 0.0225(5) Uani 1 1 d . . . . .
H13A H 0.268949 -0.020109 0.604859 0.034 Uiso 1 1 calc R U . . .
H13B H 0.121472 0.061730 0.705006 0.034 Uiso 1 1 calc R U . . .
H13C H 0.241513 -0.033535 0.758702 0.034 Uiso 1 1 calc R U . . .
C16 C 0.3059(3) 0.7257(2) 0.9800(2) 0.0143(4) Uani 1 1 d . . . . .
C4 C 0.3003(3) 0.2177(2) 0.7592(2) 0.0142(4) Uani 1 1 d . . . . .
C2 C 0.1581(3) 0.2816(3) 0.9795(3) 0.0188(5) Uani 1 1 d . . . . .
H2 H 0.074659 0.268644 1.063828 0.023 Uiso 1 1 calc R U . . .
C5 C 0.4042(3) 0.3216(2) 0.7346(2) 0.0126(4) Uani 1 1 d . . . . .
C15 C 0.8120(3) 0.8893(3) 0.6483(3) 0.0209(5) Uani 1 1 d . . . . .
C12 C 0.9577(3) 0.4921(3) 0.2831(3) 0.0211(5) Uani 1 1 d . . . . .
H12A H 1.047053 0.425384 0.276863 0.032 Uiso 1 1 calc R U . . .
H12B H 0.982818 0.581644 0.295602 0.032 Uiso 1 1 calc R U . . .
H12C H 0.937229 0.500270 0.201360 0.032 Uiso 1 1 calc R U . . .
C17 C 0.2770(3) 0.8205(2) 1.0876(3) 0.0181(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O2 2.0032(16) . ?
Au1 O4 2.1183(17) . ?
Au1 N1 1.9974(19) . ?
Au1 C11 1.994(2) . ?
O2 C14 1.297(3) . ?
F1 C15 1.337(3) . ?
F2 C15 1.327(3) . ?
F3 C15 1.335(3) . ?
F5 C17 1.324(3) . ?
O1 C13 1.443(3) . ?
O1 C4 1.346(3) . ?
F6 C17 1.334(3) . ?
O4 C16 1.287(3) . ?
F4 C17 1.322(3) . ?
O5 C16 1.212(3) . ?
O3 C14 1.197(3) . ?
N1 C1 1.342(3) . ?
N1 C5 1.362(3) . ?
C11 C10 1.384(3) . ?
C11 C6 1.399(3) . ?
C14 C15 1.539(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.384(4) . ?
C8 C9 1.393(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.399(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.406(3) . ?
C6 C5 1.454(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.376(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(4) . ?
C3 C2 1.387(4) . ?
C9 C12 1.507(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C16 C17 1.541(3) . ?
C4 C5 1.407(3) . ?
C2 H2 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

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
O2 Au1 O4 86.39(7) . . ?
N1 Au1 O2 173.40(7) . . ?
N1 Au1 O4 99.00(8) . . ?
C11 Au1 O2 93.19(8) . . ?
C11 Au1 O4 179.55(8) . . ?
C11 Au1 N1 81.43(9) . . ?
C14 O2 Au1 116.94(15) . . ?
C4 O1 C13 117.6(2) . . ?
C16 O4 Au1 116.43(15) . . ?
C1 N1 Au1 121.09(16) . . ?
C1 N1 C5 123.1(2) . . ?
C5 N1 Au1 115.83(16) . . ?
C10 C11 Au1 123.92(18) . . ?
C10 C11 C6 122.6(2) . . ?
C6 C11 Au1 113.45(17) . . ?
O2 C14 C15 109.9(2) . . ?
O3 C14 O2 129.1(2) . . ?
O3 C14 C15 120.9(2) . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.5(2) . . ?
C9 C8 H8 119.3 . . ?
C11 C10 H10 120.5 . . ?
C11 C10 C9 119.0(2) . . ?
C9 C10 H10 120.5 . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C6 120.1(2) . . ?
C6 C7 H7 120.0 . . ?
C11 C6 C7 117.6(2) . . ?
C11 C6 C5 115.5(2) . . ?
C7 C6 C5 126.9(2) . . ?
N1 C1 H1 120.0 . . ?
N1 C1 C2 120.0(2) . . ?
C2 C1 H1 120.0 . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(2) . . ?
C8 C9 C10 119.2(2) . . ?
C8 C9 C12 120.7(2) . . ?
C10 C9 C12 120.1(2) . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C16 C17 111.4(2) . . ?
O5 C16 O4 129.3(2) . . ?
O5 C16 C17 119.2(2) . . ?
O1 C4 C3 124.4(2) . . ?
O1 C4 C5 116.2(2) . . ?
C3 C4 C5 119.4(2) . . ?
C1 C2 C3 119.5(2) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
N1 C5 C6 113.7(2) . . ?
N1 C5 C4 118.0(2) . . ?
C4 C5 C6 128.3(2) . . ?
F1 C15 C14 109.9(2) . . ?
F2 C15 F1 107.9(2) . . ?
F2 C15 F3 107.7(2) . . ?
F2 C15 C14 111.6(2) . . ?
F3 C15 F1 107.1(2) . . ?
F3 C15 C14 112.4(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 . . ?
F5 C17 F6 106.9(2) . . ?
F5 C17 C16 111.8(2) . . ?
F6 C17 C16 110.6(2) . . ?
F4 C17 F5 107.7(2) . . ?
F4 C17 F6 106.7(2) . . ?
F4 C17 C16 112.8(2) . . ?

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 O2 C14 O3 2.9(4) . . . . ?
Au1 O2 C14 C15 -174.09(15) . . . . ?
Au1 O4 C16 O5 20.7(3) . . . . ?
Au1 O4 C16 C17 -160.76(15) . . . . ?
Au1 N1 C1 C2 179.61(18) . . . . ?
Au1 N1 C5 C6 1.5(2) . . . . ?
Au1 N1 C5 C4 -179.23(16) . . . . ?
Au1 C11 C10 C9 -176.45(17) . . . . ?
Au1 C11 C6 C7 176.95(17) . . . . ?
Au1 C11 C6 C5 -3.1(3) . . . . ?
O2 C14 C15 F1 68.0(3) . . . . ?
O2 C14 C15 F2 -172.3(2) . . . . ?
O2 C14 C15 F3 -51.2(3) . . . . ?
O1 C4 C5 N1 178.0(2) . . . . ?
O1 C4 C5 C6 -2.8(4) . . . . ?
O4 C16 C17 F5 166.4(2) . . . . ?
O4 C16 C17 F6 -74.6(3) . . . . ?
O4 C16 C17 F4 44.8(3) . . . . ?
O5 C16 C17 F5 -14.9(3) . . . . ?
O5 C16 C17 F6 104.1(3) . . . . ?
O5 C16 C17 F4 -136.5(2) . . . . ?
O3 C14 C15 F1 -109.3(3) . . . . ?
O3 C14 C15 F2 10.4(4) . . . . ?
O3 C14 C15 F3 131.6(3) . . . . ?
N1 C1 C2 C3 0.4(4) . . . . ?
C11 C10 C9 C8 -0.5(3) . . . . ?
C11 C10 C9 C12 179.2(2) . . . . ?
C11 C6 C5 N1 1.1(3) . . . . ?
C11 C6 C5 C4 -178.1(2) . . . . ?
C8 C7 C6 C11 0.1(3) . . . . ?
C8 C7 C6 C5 -179.8(2) . . . . ?
C10 C11 C6 C7 -0.4(3) . . . . ?
C10 C11 C6 C5 179.5(2) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C7 C8 C9 C12 -179.5(2) . . . . ?
C7 C6 C5 N1 -179.0(2) . . . . ?
C7 C6 C5 C4 1.8(4) . . . . ?
C6 C11 C10 C9 0.6(3) . . . . ?
C1 N1 C5 C6 -177.5(2) . . . . ?
C1 N1 C5 C4 1.8(3) . . . . ?
C3 C4 C5 N1 -1.1(3) . . . . ?
C3 C4 C5 C6 178.0(2) . . . . ?
C9 C8 C7 C6 0.0(4) . . . . ?
C13 O1 C4 C3 -6.5(3) . . . . ?
C13 O1 C4 C5 174.5(2) . . . . ?
C4 C3 C2 C1 0.2(4) . . . . ?
C2 C3 C4 O1 -178.9(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C5 N1 C1 C2 -1.5(4) . . . . ?

_olex2_date_sample_data_collection 2021-08-25
_olex2_date_sample_submission    2021-08-25
_olex2_exptl_crystal_mounting_method 
'Frozen on a Mitegen cryoloop using Paretone oil.'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_il_ma_48_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2115512'
_audit_update_record             
;
2021-10-13 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_audit_creation_date             2021-10-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
ingalsc@kjemi.uio.no
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H6 Au F8 N O4'
_chemical_formula_sum            'C15 H6 Au F8 N O4'
_chemical_formula_weight         613.17
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0823(9)
_cell_length_b                   9.6035(9)
_cell_length_c                   9.6741(9)
_cell_angle_alpha                99.749(2)
_cell_angle_beta                 103.932(2)
_cell_angle_gamma                94.850(2)
_cell_volume                     800.19(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.653
_shelx_estimated_absorpt_T_min   0.118
_exptl_absorpt_coefficient_mu    9.307
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1222 before and 0.0611 after correction.
The Ratio of minimum to maximum transmission is 0.6453.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23774
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.426
_diffrn_reflns_theta_min         2.170
_diffrn_ambient_temperature      100.0
_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 1.000
_diffrn_measured_fraction_theta_max 0.999
_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_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3665
_reflns_number_total             4025
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.858
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4025
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.040
_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)+(0.0158P)²+2.0088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0516
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C4(H4), C9(H9), C3(H3), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.41928(2) 0.47798(2) 0.23572(2) 0.01434(5) Uani 1 1 d . . . . .
F2 F 0.4772(3) 0.1464(2) 0.0918(2) 0.0221(5) Uani 1 1 d . . . . .
F1 F 0.9315(3) 0.2756(3) -0.0283(3) 0.0278(6) Uani 1 1 d . . . . .
O3 O 0.2660(3) 0.5900(3) 0.3212(3) 0.0190(6) Uani 1 1 d . . . . .
O1 O 0.2765(3) 0.3006(3) 0.2131(3) 0.0185(6) Uani 1 1 d . . . . .
F7 F 0.0950(3) 0.6318(3) 0.6104(3) 0.0353(7) Uani 1 1 d . . . . .
F8 F 0.0102(3) 0.6677(3) 0.3956(3) 0.0355(7) Uani 1 1 d . . . . .
O2 O 0.4434(4) 0.2173(3) 0.3856(3) 0.0219(6) Uani 1 1 d . . . . .
O4 O 0.2928(3) 0.4775(3) 0.5120(3) 0.0194(6) Uani 1 1 d . . . . .
F3 F 0.2440(4) -0.0237(3) 0.3121(4) 0.0532(9) Uani 1 1 d . . . . .
F6 F 0.2079(4) 0.7990(3) 0.5393(4) 0.0470(8) Uani 1 1 d . . . . .
N1 N 0.5510(4) 0.6591(3) 0.2444(3) 0.0143(6) Uani 1 1 d . . . . .
F4 F 0.0950(5) 0.0613(4) 0.1543(4) 0.0778(14) Uani 1 1 d . . . . .
F5 F 0.1112(4) 0.1297(4) 0.3805(5) 0.0733(13) Uani 1 1 d . . . . .
C1 C 0.5185(5) 0.7889(4) 0.2985(4) 0.0179(8) Uani 1 1 d . . . . .
H1 H 0.431397 0.795978 0.336168 0.021 Uiso 1 1 calc R U . . .
C5 C 0.6753(5) 0.6457(4) 0.1890(4) 0.0167(8) Uani 1 1 d . . . . .
C6 C 0.6907(5) 0.4956(4) 0.1339(4) 0.0158(8) Uani 1 1 d . . . . .
C8 C 0.8143(5) 0.3151(4) 0.0269(4) 0.0198(8) Uani 1 1 d . . . . .
C14 C 0.2431(4) 0.5641(4) 0.4426(4) 0.0157(8) Uani 1 1 d . . . . .
C11 C 0.5749(5) 0.3926(4) 0.1437(4) 0.0150(8) Uani 1 1 d . . . . .
C7 C 0.8122(5) 0.4582(4) 0.0769(4) 0.0192(8) Uani 1 1 d . . . . .
H7 H 0.890317 0.528342 0.072560 0.023 Uiso 1 1 calc R U . . .
C4 C 0.7693(5) 0.7652(4) 0.1873(4) 0.0189(8) Uani 1 1 d . . . . .
H4 H 0.855026 0.756422 0.147767 0.023 Uiso 1 1 calc R U . . .
C9 C 0.7047(5) 0.2096(4) 0.0325(4) 0.0206(9) Uani 1 1 d . . . . .
H9 H 0.709873 0.111950 -0.002163 0.025 Uiso 1 1 calc R U . . .
C3 C 0.7373(5) 0.8992(4) 0.2441(4) 0.0206(9) Uani 1 1 d . . . . .
H3 H 0.802222 0.982412 0.244787 0.025 Uiso 1 1 calc R U . . .
C15 C 0.1375(5) 0.6663(4) 0.4970(4) 0.0179(8) Uani 1 1 d . . . . .
C2 C 0.6107(5) 0.9108(4) 0.2995(4) 0.0195(8) Uani 1 1 d . . . . .
H2 H 0.587723 1.001834 0.337780 0.023 Uiso 1 1 calc R U . . .
C10 C 0.5861(5) 0.2515(4) 0.0910(4) 0.0174(8) Uani 1 1 d . . . . .
C12 C 0.3204(5) 0.2144(4) 0.3007(4) 0.0185(8) Uani 1 1 d . . . . .
C13 C 0.1905(6) 0.0947(5) 0.2860(5) 0.0276(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O3 2.070(3) . ?
Au1 O1 1.999(3) . ?
Au1 N1 2.003(3) . ?
Au1 C11 2.004(4) . ?
F2 C10 1.354(5) . ?
F1 C8 1.355(4) . ?
O3 C14 1.300(4) . ?
O1 C12 1.301(5) . ?
F7 C15 1.330(4) . ?
F8 C15 1.326(5) . ?
O2 C12 1.212(5) . ?
O4 C14 1.205(5) . ?
F3 C13 1.313(5) . ?
F6 C15 1.327(5) . ?
N1 C1 1.353(5) . ?
N1 C5 1.367(5) . ?
F4 C13 1.327(6) . ?
F5 C13 1.313(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(6) . ?
C5 C6 1.481(5) . ?
C5 C4 1.376(6) . ?
C6 C11 1.413(6) . ?
C6 C7 1.394(6) . ?
C8 C7 1.381(5) . ?
C8 C9 1.377(6) . ?
C14 C15 1.546(5) . ?
C11 C10 1.387(5) . ?
C7 H7 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.394(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.386(6) . ?
C2 H2 0.9500 . ?
C12 C13 1.539(6) . ?

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
O1 Au1 O3 87.60(11) . . ?
O1 Au1 N1 175.45(12) . . ?
O1 Au1 C11 98.89(14) . . ?
N1 Au1 O3 91.37(12) . . ?
N1 Au1 C11 81.86(14) . . ?
C11 Au1 O3 172.50(13) . . ?
C14 O3 Au1 117.4(2) . . ?
C12 O1 Au1 116.8(3) . . ?
C1 N1 Au1 122.5(3) . . ?
C1 N1 C5 121.0(3) . . ?
C5 N1 Au1 116.5(2) . . ?
N1 C1 H1 119.7 . . ?
N1 C1 C2 120.5(4) . . ?
C2 C1 H1 119.7 . . ?
N1 C5 C6 112.9(3) . . ?
N1 C5 C4 120.1(3) . . ?
C4 C5 C6 127.0(4) . . ?
C11 C6 C5 115.7(3) . . ?
C7 C6 C5 122.1(4) . . ?
C7 C6 C11 122.2(4) . . ?
F1 C8 C7 118.6(4) . . ?
F1 C8 C9 118.0(4) . . ?
C9 C8 C7 123.4(4) . . ?
O3 C14 C15 110.2(3) . . ?
O4 C14 O3 129.5(4) . . ?
O4 C14 C15 120.3(3) . . ?
C6 C11 Au1 113.1(3) . . ?
C10 C11 Au1 130.3(3) . . ?
C10 C11 C6 116.6(4) . . ?
C6 C7 H7 121.3 . . ?
C8 C7 C6 117.3(4) . . ?
C8 C7 H7 121.3 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.2(4) . . ?
C3 C4 H4 120.4 . . ?
C8 C9 H9 121.3 . . ?
C8 C9 C10 117.4(4) . . ?
C10 C9 H9 121.3 . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.9(4) . . ?
C2 C3 H3 120.1 . . ?
F7 C15 C14 112.2(3) . . ?
F8 C15 F7 106.8(3) . . ?
F8 C15 F6 107.4(3) . . ?
F8 C15 C14 112.5(3) . . ?
F6 C15 F7 106.7(3) . . ?
F6 C15 C14 111.0(3) . . ?
C1 C2 C3 119.2(4) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
F2 C10 C11 120.5(4) . . ?
F2 C10 C9 116.4(3) . . ?
C11 C10 C9 123.1(4) . . ?
O1 C12 C13 110.9(4) . . ?
O2 C12 O1 129.4(4) . . ?
O2 C12 C13 119.7(4) . . ?
F3 C13 F4 106.0(4) . . ?
F3 C13 C12 111.6(4) . . ?
F4 C13 C12 113.4(4) . . ?
F5 C13 F3 106.4(4) . . ?
F5 C13 F4 108.4(5) . . ?
F5 C13 C12 110.8(4) . . ?

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 O3 C14 O4 -4.2(6) . . . . ?
Au1 O3 C14 C15 174.9(2) . . . . ?
Au1 O1 C12 O2 -8.7(5) . . . . ?
Au1 O1 C12 C13 171.8(2) . . . . ?
Au1 N1 C1 C2 -178.6(3) . . . . ?
Au1 N1 C5 C6 -1.0(4) . . . . ?
Au1 N1 C5 C4 178.2(3) . . . . ?
Au1 C11 C10 F2 2.8(5) . . . . ?
Au1 C11 C10 C9 -178.5(3) . . . . ?
F1 C8 C7 C6 -179.6(3) . . . . ?
F1 C8 C9 C10 179.3(3) . . . . ?
O3 C14 C15 F7 171.8(3) . . . . ?
O3 C14 C15 F8 51.4(4) . . . . ?
O3 C14 C15 F6 -68.9(4) . . . . ?
O1 C12 C13 F3 149.0(4) . . . . ?
O1 C12 C13 F4 29.5(5) . . . . ?
O1 C12 C13 F5 -92.7(5) . . . . ?
O2 C12 C13 F3 -30.6(5) . . . . ?
O2 C12 C13 F4 -150.1(4) . . . . ?
O2 C12 C13 F5 87.7(5) . . . . ?
O4 C14 C15 F7 -9.0(5) . . . . ?
O4 C14 C15 F8 -129.5(4) . . . . ?
O4 C14 C15 F6 110.2(4) . . . . ?
N1 C1 C2 C3 0.1(6) . . . . ?
N1 C5 C6 C11 1.5(5) . . . . ?
N1 C5 C6 C7 -178.1(3) . . . . ?
N1 C5 C4 C3 0.8(6) . . . . ?
C1 N1 C5 C6 -179.4(3) . . . . ?
C1 N1 C5 C4 -0.2(6) . . . . ?
C5 N1 C1 C2 -0.2(6) . . . . ?
C5 C6 C11 Au1 -1.3(4) . . . . ?
C5 C6 C11 C10 179.2(3) . . . . ?
C5 C6 C7 C8 -179.3(4) . . . . ?
C5 C4 C3 C2 -0.9(6) . . . . ?
C6 C5 C4 C3 179.9(4) . . . . ?
C6 C11 C10 F2 -177.8(3) . . . . ?
C6 C11 C10 C9 0.8(6) . . . . ?
C8 C9 C10 F2 178.2(3) . . . . ?
C8 C9 C10 C11 -0.5(6) . . . . ?
C11 C6 C7 C8 1.2(6) . . . . ?
C7 C6 C11 Au1 178.3(3) . . . . ?
C7 C6 C11 C10 -1.2(5) . . . . ?
C7 C8 C9 C10 0.4(6) . . . . ?
C4 C5 C6 C11 -177.6(4) . . . . ?
C4 C5 C6 C7 2.8(6) . . . . ?
C4 C3 C2 C1 0.5(6) . . . . ?
C9 C8 C7 C6 -0.8(6) . . . . ?

_olex2_date_sample_data_collection 2021-09-27
_olex2_date_sample_submission    2021-09-24
_olex2_exptl_crystal_mounting_method 
'Frozen on a Mitegen cryoloop using Paretone oil.'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_il_161freezer_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2111917'
_audit_update_record             
;
2021-09-25 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_audit_creation_date             2021-09-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
ingalsc@kjemi.uio.no
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H12 Au F6 N O5, C H2 Cl2'
_chemical_formula_sum            'C18 H14 Au Cl2 F6 N O5'
_chemical_formula_weight         706.17
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3498(6)
_cell_length_b                   10.7363(7)
_cell_length_c                   10.9287(7)
_cell_angle_alpha                91.9340(10)
_cell_angle_beta                 93.9620(10)
_cell_angle_gamma                98.8240(10)
_cell_volume                     1080.38(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9461
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.717
_shelx_estimated_absorpt_T_min   0.291
_exptl_absorpt_coefficient_mu    7.139
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0868 before and 0.0465 after correction.
The Ratio of minimum to maximum transmission is 0.7323.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            55997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.571
_diffrn_reflns_theta_min         2.211
_diffrn_ambient_temperature      100.0
_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 0.999
_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_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6201
_reflns_number_total             6630
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         6630
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0175
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0164P)²+1.1797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0383
_refine_ls_wR_factor_ref         0.0391
_refine_special_details          ?
_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:
 C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C2(H2), C10(H10), C7(H7), C4(H4), C3(H3)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.30950(2) 0.45769(2) 0.39337(2) 0.01251(2) Uani 1 1 d . . . . .
Cl1 Cl 0.03656(7) 0.75185(6) 0.01662(6) 0.03019(13) Uani 1 1 d . . . . .
Cl2 Cl 0.30772(8) 0.91097(6) -0.03200(7) 0.03603(15) Uani 1 1 d . . . . .
F4 F 0.50439(16) 0.36317(15) 0.02300(14) 0.0310(3) Uani 1 1 d . . . . .
F6 F 0.30685(18) 0.23160(14) 0.02677(14) 0.0317(3) Uani 1 1 d . . . . .
O1 O 0.47814(16) 0.60936(14) 0.37486(15) 0.0181(3) Uani 1 1 d . . . . .
F5 F 0.31154(19) 0.39479(16) -0.08182(13) 0.0353(4) Uani 1 1 d . . . . .
O3 O 0.37592(16) 0.39286(14) 0.23546(14) 0.0173(3) Uani 1 1 d . . . . .
O5 O 0.38822(17) 0.67478(15) 0.59644(14) 0.0188(3) Uani 1 1 d . . . . .
O4 O 0.23019(18) 0.50045(16) 0.12104(15) 0.0232(3) Uani 1 1 d . . . . .
O2 O 0.31676(17) 0.74078(15) 0.33202(15) 0.0202(3) Uani 1 1 d . . . . .
N1 N 0.22465(18) 0.49913(16) 0.55439(16) 0.0138(3) Uani 1 1 d . . . . .
F3 F 0.69141(18) 0.77555(17) 0.3129(2) 0.0520(5) Uani 1 1 d . . . . .
F2 F 0.5427(2) 0.8740(2) 0.2199(2) 0.0686(7) Uani 1 1 d . . . . .
F1 F 0.5879(3) 0.9034(2) 0.4119(2) 0.0728(8) Uani 1 1 d . . . . .
C11 C 0.1591(2) 0.30471(19) 0.39702(19) 0.0145(4) Uani 1 1 d . . . . .
C9 C 0.0267(2) 0.10370(19) 0.3204(2) 0.0171(4) Uani 1 1 d . . . . .
C1 C 0.2729(2) 0.60011(19) 0.63117(19) 0.0148(4) Uani 1 1 d . . . . .
C6 C 0.0694(2) 0.30783(19) 0.49348(18) 0.0134(4) Uani 1 1 d . . . . .
C14 C 0.4380(2) 0.7130(2) 0.34416(19) 0.0162(4) Uani 1 1 d . . . . .
C5 C 0.1066(2) 0.41409(19) 0.58200(19) 0.0137(4) Uani 1 1 d . . . . .
C8 C -0.0658(2) 0.1084(2) 0.4154(2) 0.0176(4) Uani 1 1 d . . . . .
H8 H -0.144021 0.041476 0.421094 0.021 Uiso 1 1 calc R U . . .
C2 C 0.2037(2) 0.6210(2) 0.7378(2) 0.0184(4) Uani 1 1 d . . . . .
H2 H 0.237615 0.692963 0.790840 0.022 Uiso 1 1 calc R U . . .
C16 C 0.3147(2) 0.42755(19) 0.1350(2) 0.0165(4) Uani 1 1 d . . . . .
C10 C 0.1398(2) 0.2039(2) 0.3115(2) 0.0169(4) Uani 1 1 d . . . . .
H10 H 0.203193 0.202939 0.247325 0.020 Uiso 1 1 calc R U . . .
C7 C -0.0454(2) 0.2089(2) 0.50132(19) 0.0158(4) Uani 1 1 d . . . . .
H7 H -0.109172 0.210530 0.565187 0.019 Uiso 1 1 calc R U . . .
C17 C 0.3605(2) 0.3543(2) 0.0233(2) 0.0211(4) Uani 1 1 d . . . . .
C4 C 0.0359(2) 0.4313(2) 0.68612(19) 0.0170(4) Uani 1 1 d . . . . .
H4 H -0.045966 0.372573 0.704044 0.020 Uiso 1 1 calc R U . . .
C12 C 0.0074(3) -0.0077(2) 0.2298(2) 0.0254(5) Uani 1 1 d . . . . .
H12A H 0.072290 -0.066770 0.256213 0.038 Uiso 1 1 calc R U . . .
H12B H 0.030796 0.021552 0.148479 0.038 Uiso 1 1 calc R U . . .
H12C H -0.093454 -0.050233 0.225728 0.038 Uiso 1 1 calc R U . . .
C15 C 0.5666(2) 0.8165(2) 0.3216(2) 0.0218(4) Uani 1 1 d . . . . .
C3 C 0.0857(2) 0.5355(2) 0.7646(2) 0.0192(4) Uani 1 1 d . . . . .
H3 H 0.038247 0.547971 0.837128 0.023 Uiso 1 1 calc R U . . .
C18 C 0.2254(3) 0.7867(2) 0.0532(2) 0.0266(5) Uani 1 1 d . . . . .
H18A H 0.269678 0.710413 0.036576 0.032 Uiso 1 1 calc R U . . .
H18B H 0.244098 0.810157 0.141913 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4345(3) 0.7936(2) 0.6645(2) 0.0224(4) Uani 1 1 d . . . . .
H13A H 0.518659 0.840129 0.628303 0.034 Uiso 1 1 calc R U . . .
H13B H 0.461172 0.777729 0.750198 0.034 Uiso 1 1 calc R U . . .
H13C H 0.355073 0.843582 0.661060 0.034 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.1112(15) . ?
Au1 O3 2.0119(15) . ?
Au1 N1 2.0426(17) . ?
Au1 C11 1.995(2) . ?
Cl1 C18 1.763(3) . ?
Cl2 C18 1.763(3) . ?
F4 C17 1.335(3) . ?
F6 C17 1.339(3) . ?
O1 C14 1.275(3) . ?
F5 C17 1.319(3) . ?
O3 C16 1.296(3) . ?
O5 C1 1.327(2) . ?
O5 C13 1.446(3) . ?
O4 C16 1.200(3) . ?
O2 C14 1.216(3) . ?
N1 C1 1.349(3) . ?
N1 C5 1.378(3) . ?
F3 C15 1.317(3) . ?
F2 C15 1.312(3) . ?
F1 C15 1.318(3) . ?
C11 C6 1.394(3) . ?
C11 C10 1.387(3) . ?
C9 C8 1.401(3) . ?
C9 C10 1.399(3) . ?
C9 C12 1.507(3) . ?
C1 C2 1.399(3) . ?
C6 C5 1.454(3) . ?
C6 C7 1.399(3) . ?
C14 C15 1.546(3) . ?
C5 C4 1.376(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.388(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(3) . ?
C16 C17 1.550(3) . ?
C10 H10 0.9500 . ?
C7 H7 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.387(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C3 H3 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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 83.31(6) . . ?
O3 Au1 N1 171.95(6) . . ?
N1 Au1 O1 104.62(6) . . ?
C11 Au1 O1 173.98(7) . . ?
C11 Au1 O3 90.81(7) . . ?
C11 Au1 N1 81.23(8) . . ?
C14 O1 Au1 115.76(13) . . ?
C16 O3 Au1 116.38(13) . . ?
C1 O5 C13 117.81(17) . . ?
C1 N1 Au1 125.93(14) . . ?
C1 N1 C5 119.61(17) . . ?
C5 N1 Au1 114.46(13) . . ?
C6 C11 Au1 113.87(15) . . ?
C10 C11 Au1 124.64(15) . . ?
C10 C11 C6 121.48(19) . . ?
C8 C9 C12 121.14(19) . . ?
C10 C9 C8 118.86(19) . . ?
C10 C9 C12 120.0(2) . . ?
O5 C1 N1 114.51(18) . . ?
O5 C1 C2 124.42(19) . . ?
N1 C1 C2 121.07(19) . . ?
C11 C6 C5 116.35(18) . . ?
C11 C6 C7 118.97(19) . . ?
C7 C6 C5 124.64(18) . . ?
O1 C14 C15 112.99(18) . . ?
O2 C14 O1 129.7(2) . . ?
O2 C14 C15 117.28(19) . . ?
N1 C5 C6 113.75(17) . . ?
C4 C5 N1 121.01(19) . . ?
C4 C5 C6 125.23(19) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.25(19) . . ?
C7 C8 H8 119.4 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 H2 120.5 . . ?
O3 C16 C17 109.76(18) . . ?
O4 C16 O3 129.5(2) . . ?
O4 C16 C17 120.7(2) . . ?
C11 C10 C9 119.68(19) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.72(19) . . ?
C8 C7 H7 120.1 . . ?
F4 C17 F6 107.08(19) . . ?
F4 C17 C16 112.12(19) . . ?
F6 C17 C16 109.85(17) . . ?
F5 C17 F4 107.97(18) . . ?
F5 C17 F6 107.7(2) . . ?
F5 C17 C16 111.93(19) . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.1(2) . . ?
C3 C4 H4 120.4 . . ?
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 . . ?
F3 C15 F1 106.2(2) . . ?
F3 C15 C14 114.60(19) . . ?
F2 C15 F3 106.1(2) . . ?
F2 C15 F1 107.0(2) . . ?
F2 C15 C14 111.7(2) . . ?
F1 C15 C14 110.67(19) . . ?
C2 C3 C4 120.3(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
Cl1 C18 Cl2 112.05(14) . . ?
Cl1 C18 H18A 109.2 . . ?
Cl1 C18 H18B 109.2 . . ?
Cl2 C18 H18A 109.2 . . ?
Cl2 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
O5 C13 H13A 109.5 . . ?
O5 C13 H13B 109.5 . . ?
O5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

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 5.8(3) . . . . ?
Au1 O1 C14 C15 -175.13(13) . . . . ?
Au1 O3 C16 O4 5.8(3) . . . . ?
Au1 O3 C16 C17 -171.58(12) . . . . ?
Au1 N1 C1 O5 -1.7(3) . . . . ?
Au1 N1 C1 C2 178.24(15) . . . . ?
Au1 N1 C5 C6 2.7(2) . . . . ?
Au1 N1 C5 C4 -178.47(16) . . . . ?
Au1 C11 C6 C5 -5.6(2) . . . . ?
Au1 C11 C6 C7 176.40(15) . . . . ?
Au1 C11 C10 C9 -177.37(16) . . . . ?
O1 C14 C15 F3 13.1(3) . . . . ?
O1 C14 C15 F2 133.8(2) . . . . ?
O1 C14 C15 F1 -107.0(3) . . . . ?
O3 C16 C17 F4 -52.6(2) . . . . ?
O3 C16 C17 F6 66.3(2) . . . . ?
O3 C16 C17 F5 -174.15(18) . . . . ?
O5 C1 C2 C3 -179.2(2) . . . . ?
O4 C16 C17 F4 129.7(2) . . . . ?
O4 C16 C17 F6 -111.4(2) . . . . ?
O4 C16 C17 F5 8.2(3) . . . . ?
O2 C14 C15 F3 -167.7(2) . . . . ?
O2 C14 C15 F2 -47.0(3) . . . . ?
O2 C14 C15 F1 72.2(3) . . . . ?
N1 C1 C2 C3 0.8(3) . . . . ?
N1 C5 C4 C3 -0.6(3) . . . . ?
C11 C6 C5 N1 1.9(3) . . . . ?
C11 C6 C5 C4 -176.9(2) . . . . ?
C11 C6 C7 C8 1.6(3) . . . . ?
C9 C8 C7 C6 0.0(3) . . . . ?
C1 N1 C5 C6 -178.11(18) . . . . ?
C1 N1 C5 C4 0.7(3) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C6 C11 C10 C9 1.1(3) . . . . ?
C6 C5 C4 C3 178.1(2) . . . . ?
C5 N1 C1 O5 179.16(17) . . . . ?
C5 N1 C1 C2 -0.9(3) . . . . ?
C5 C6 C7 C8 -176.2(2) . . . . ?
C5 C4 C3 C2 0.5(3) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C10 C11 C6 C5 175.80(19) . . . . ?
C10 C11 C6 C7 -2.2(3) . . . . ?
C10 C9 C8 C7 -1.2(3) . . . . ?
C7 C6 C5 N1 179.76(19) . . . . ?
C7 C6 C5 C4 1.0(3) . . . . ?
C12 C9 C8 C7 177.9(2) . . . . ?
C12 C9 C10 C11 -178.5(2) . . . . ?
C13 O5 C1 N1 171.76(18) . . . . ?
C13 O5 C1 C2 -8.2(3) . . . . ?

_olex2_date_sample_data_collection 2021-09-24
_olex2_date_sample_submission    2021-09-24
_olex2_exptl_crystal_mounting_method 
'Frozen on a Mitegen cryoloop using Paretone oil.'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_il_63_tol_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2114274'
_audit_update_record             
;
2021-10-06 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_audit_creation_date             2021-10-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
ingalsc@kjemi.uio.no
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H15 Au F3 N O2'
_chemical_formula_sum            'C17 H15 Au F3 N O2'
_chemical_formula_weight         519.27
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   26.1042(19)
_cell_length_b                   13.5893(10)
_cell_length_c                   19.3988(14)
_cell_angle_alpha                90
_cell_angle_beta                 112.368(2)
_cell_angle_gamma                90
_cell_volume                     6363.7(8)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.336
_shelx_estimated_absorpt_T_min   0.234
_exptl_absorpt_coefficient_mu    9.289
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0992 before and 0.0444 after correction.
The Ratio of minimum to maximum transmission is 0.8177.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            84078
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.587
_diffrn_reflns_theta_min         2.231
_diffrn_ambient_temperature      100.0
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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_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
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                13543
_reflns_number_total             19420
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.127
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         19420
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      0.947
_refine_ls_shift/su_max          1.947
_refine_ls_shift/su_mean         0.146
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+46.6151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0633
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_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. Uiso/Uaniso restraints and constraints
Uanis(C01Y) = Uanis(C01P) = Uanis(C026) = Uanis(C01H) = Uanis(C02A) =
Uanis(C015) = Uanis(C027) = Uanis(C00N) = Uanis(C02T) = Uanis(C02H) =
Uanis(C024) = Uanis(C00H) = Uanis(C021) = Uanis(C01W) = Uanis(C02D) =
Uanis(C02R) = Uanis(C01M) = Uanis(C01B) = Uanis(C02M) = Uanis(C00Q) =
Uanis(C01X) = Uanis(C02C) = Uanis(C019) = Uanis(C02P) = Uanis(C02G) =
Uanis(C014) = Uanis(C00Y) = Uanis(C00S) = Uanis(C00I) = Uanis(C00R) =
Uanis(C01O) = Uanis(C00X) = Uanis(C01J) = Uanis(C01N) = Uanis(C01I) =
Uanis(C023) = Uanis(C013) = Uanis(C02I) = Uanis(C017) = Uanis(C01L) =
Uanis(C00M) = Uanis(C00O) = Uanis(C016) = Uanis(C02Q)
Uanis(C02B) = Uanis(C01Q) = Uanis(C00B) = Uanis(C029) = Uanis(C02J) =
Uanis(C02N) = Uanis(C02U) = Uanis(C02L)
Uanis(N01K) = Uanis(N00A) = Uanis(N00K) = Uanis(N00W)
Uanis(C01Z) = Uanis(C00T) = Uanis(C02F) = Uanis(C020) = Uanis(C00V) =
Uanis(C01D) = Uanis(C01U) = Uanis(C028)
Uanis(C3) = Uanis(C012) = Uanis(C00U) = Uanis(C025)
Uanis(C7) = Uanis(C01V) = Uanis(C02S) = Uanis(C01S)
Uanis(O2) = Uanis(O1) = Uanis(O00G) = Uanis(O00L) = Uanis(O007) = Uanis(O00J) =
Uanis(O00Z) = Uanis(O009)
3.a Secondary CH2 refined with riding coordinates:
 C00B(H00C,H00D), C00T(H00E,H00F), C00V(H00A,H00B), C01D(H01A,H01B), C01Q(H01C,
 H01D), C01U(H01G,H01K), C01Z(H01E,H01F), C020(H02D,H02E), C028(H02R,H02S),
 C02F(H02J,H02K), C02N(H02Z,H), C02U(H02O,H02Q)
3.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00M(H00M), C00Q(H00Q), C014(H014), C016(H016), C019(H019),
 C01H(H01H), C01I(H01I), C01J(H01J), C01N(H01N), C01O(H01O), C01P(H01P),
 C01W(H01W), C01X(H01X), C01Y(H01Y), C023(H023), C024(H024), C026(H026),
 C02C(H02U), C02G(H02G), C02M(H02Y), C02P(H02P), C02R(H02), C02T(H02T)
3.c Idealised Me refined as rotating group:
 C029(H02F,H02H,H02I), C02B(H02A,H02B,H02C), C02J(H02V,H02W,H02X), C02L(H02L,
 H02M,H02N)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Au01 Au 0.74867(2) 0.37621(5) 0.61673(3) 0.0183(2) Uani 1 1 d . . . . .
Au02 Au 0.78677(2) 0.62295(6) 0.63763(3) 0.0165(2) Uani 1 1 d . . . . .
Au03 Au 0.18409(2) 0.37708(6) 0.37088(3) 0.0164(2) Uani 1 1 d . . . . .
Au04 Au 0.72205(2) 0.12389(6) 0.39169(3) 0.0188(2) Uani 1 1 d . . . . .
O007 O 0.6721(5) 0.3941(11) 0.6205(8) 0.0282(4) Uani 1 1 d . . . . .
O009 O 0.1040(7) 0.3898(11) 0.2865(9) 0.0282(4) Uani 1 1 d . . . . .
N00A N 0.7138(6) 0.3795(11) 0.4973(10) 0.0174(6) Uani 1 1 d . . . . .
C00B C 0.5687(10) 0.655(2) 0.3586(14) 0.0442(9) Uani 1 1 d . . . . .
H00C H 0.576930 0.649807 0.312928 0.053 Uiso 1 1 calc R U . . .
H00D H 0.551595 0.720229 0.357661 0.053 Uiso 1 1 calc R U . . .
F00E F 0.5696(5) 0.4589(8) 0.5929(7) 0.051(3) Uani 1 1 d . . . . .
F00F F 0.5852(6) 0.4791(10) 0.7030(8) 0.060(4) Uani 1 1 d . . . . .
O00G O 0.8657(7) 0.6115(12) 0.7213(9) 0.0282(4) Uani 1 1 d . . . . .
C00H C 0.6557(7) 0.1445(14) 0.4107(10) 0.0206(2) Uani 1 1 d . . . . .
C00I C 0.8631(5) 0.3278(9) 0.5181(6) 0.0206(2) Uani 1 1 d . . . . .
H00I H 0.860156 0.314432 0.468651 0.025 Uiso 1 1 calc R U . . .
O00J O 0.6857(3) 0.4027(8) 0.7431(5) 0.0282(4) Uani 1 1 d . . . . .
N00K N 0.8172(7) 0.6070(12) 0.5511(10) 0.0174(6) Uani 1 1 d . . . . .
O00L O 0.8462(5) 0.5991(7) 0.8232(6) 0.0282(4) Uani 1 1 d . . . . .
C00M C 0.6204(8) 0.6564(13) 0.4948(8) 0.0206(2) Uani 1 1 d . . . . .
H00M H 0.585525 0.666407 0.498442 0.025 Uiso 1 1 calc R U . . .
C00N C 0.3024(10) 0.3520(15) 0.4488(12) 0.0206(2) Uani 1 1 d . . . . .
C00O C 0.6226(7) 0.6519(11) 0.4246(9) 0.0206(2) Uani 1 1 d . . . . .
C00Q C 0.8275(5) 0.1030(10) 0.6327(7) 0.0206(2) Uani 1 1 d . . . . .
H00Q H 0.865699 0.094637 0.662741 0.025 Uiso 1 1 calc R U . . .
C00R C 0.9087(5) 0.3241(8) 0.5665(5) 0.0206(2) Uani 1 1 d . . . . .
C00S C 0.8154(5) 0.3495(12) 0.5277(9) 0.0206(2) Uani 1 1 d . . . . .
C00T C 0.2965(9) 0.3452(17) 0.3657(10) 0.0224(6) Uani 1 1 d . . . . .
H00E H 0.312228 0.282213 0.357145 0.027 Uiso 1 1 calc R U . . .
H00F H 0.317044 0.399718 0.354118 0.027 Uiso 1 1 calc R U . . .
C00U C 0.6558(6) 0.4052(15) 0.6747(9) 0.0242(8) Uani 1 1 d . . . . .
C00V C 0.7981(5) 0.3707(12) 0.7267(9) 0.0224(6) Uani 1 1 d . . . . .
H00A H 0.796776 0.434051 0.751119 0.027 Uiso 1 1 calc R U . . .
H00B H 0.785576 0.317796 0.751766 0.027 Uiso 1 1 calc R U . . .
N00W N 0.1520(7) 0.3971(12) 0.4574(10) 0.0174(6) Uani 1 1 d . . . . .
C00X C 0.8675(6) 0.3373(10) 0.6651(6) 0.0206(2) Uani 1 1 d . . . . .
C00Y C 0.7532(5) 0.3696(11) 0.4676(9) 0.0206(2) Uani 1 1 d . . . . .
O00Z O 0.1235(5) 0.3835(7) 0.1816(6) 0.0282(4) Uani 1 1 d . . . . .
F011 F 0.9615(4) 0.5202(6) 0.8168(8) 0.079(5) Uani 1 1 d . . . . .
C012 C 0.8773(10) 0.6070(17) 0.7912(13) 0.0242(8) Uani 1 1 d . . . . .
C013 C 0.7778(9) 0.6127(14) 0.4826(13) 0.0206(2) Uani 1 1 d . . . . .
C014 C 0.7391(5) 0.3746(9) 0.3902(8) 0.0206(2) Uani 1 1 d . . . . .
H014 H 0.766440 0.369497 0.369075 0.025 Uiso 1 1 calc R U . . .
C015 C 0.2496(10) 0.3733(14) 0.5284(15) 0.0206(2) Uani 1 1 d . . . . .
C016 C 0.6726(10) 0.6362(14) 0.4193(14) 0.0206(2) Uani 1 1 d . . . . .
H016 H 0.674316 0.631658 0.371352 0.025 Uiso 1 1 calc R U . . .
C017 C 0.7183(11) 0.6324(15) 0.5521(14) 0.0206(2) Uani 1 1 d . . . . .
F018 F 0.9473(4) 0.5394(6) 0.8996(5) 0.053(3) Uani 1 1 d . . . . .
C019 C 0.6607(6) 0.3936(13) 0.4524(9) 0.0206(2) Uani 1 1 d . . . . .
H019 H 0.631764 0.400417 0.470485 0.025 Uiso 1 1 calc R U . . .
C01B C 0.7114(5) 0.1357(11) 0.5368(9) 0.0206(2) Uani 1 1 d . . . . .
C01D C 0.8623(5) 0.3480(9) 0.7319(7) 0.0224(6) Uani 1 1 d . . . . .
H01A H 0.886601 0.402653 0.759400 0.027 Uiso 1 1 calc R U . . .
H01B H 0.875795 0.287215 0.761339 0.027 Uiso 1 1 calc R U . . .
F01G F 0.9674(7) 0.6704(13) 0.8517(14) 0.116(7) Uani 1 1 d . . . . .
C01H C 0.1796(10) 0.3988(16) 0.5896(13) 0.0206(2) Uani 1 1 d . . . . .
H01H H 0.207928 0.397836 0.638116 0.025 Uiso 1 1 calc R U . . .
C01I C 0.8449(7) 0.5822(10) 0.4295(9) 0.0206(2) Uani 1 1 d . . . . .
H01I H 0.853202 0.565761 0.387302 0.025 Uiso 1 1 calc R U . . .
C01J C 0.8702(8) 0.5896(14) 0.5619(9) 0.0206(2) Uani 1 1 d . . . . .
H01J H 0.897272 0.580143 0.610677 0.025 Uiso 1 1 calc R U . . .
N01K N 0.7523(6) 0.1226(10) 0.5110(10) 0.0174(6) Uani 1 1 d . . . . .
C01L C 0.6689(10) 0.6464(15) 0.5629(12) 0.0206(2) Uani 1 1 d . . . . .
C01M C 0.6615(5) 0.1470(11) 0.4839(8) 0.0206(2) Uani 1 1 d . . . . .
C01N C 0.8855(7) 0.5854(10) 0.4961(8) 0.0206(2) Uani 1 1 d . . . . .
H01N H 0.923215 0.585017 0.501383 0.025 Uiso 1 1 calc R U . . .
C01O C 0.9114(5) 0.3300(8) 0.6405(6) 0.0206(2) Uani 1 1 d . . . . .
H01O H 0.947502 0.328918 0.678449 0.025 Uiso 1 1 calc R U . . .
C01P C 0.0851(7) 0.4233(10) 0.5067(8) 0.0206(2) Uani 1 1 d . . . . .
H01P H 0.048061 0.441617 0.498456 0.025 Uiso 1 1 calc R U . . .
C01Q C 0.9660(6) 0.2971(13) 0.5645(8) 0.0442(9) Uani 1 1 d . . . . .
H01C H 0.967603 0.320854 0.517084 0.053 Uiso 1 1 calc R U . . .
H01D H 0.995463 0.331159 0.605840 0.053 Uiso 1 1 calc R U . . .
C01S C 0.0319(8) 0.4171(13) 0.1724(10) 0.0335(12) Uani 1 1 d . . . . .
C01U C 0.6114(5) 0.1663(9) 0.2707(7) 0.0224(6) Uani 1 1 d . . . . .
H01G H 0.582936 0.125629 0.232822 0.027 Uiso 1 1 calc R U . . .
H01K H 0.606601 0.235642 0.253762 0.027 Uiso 1 1 calc R U . . .
C01V C 0.9401(8) 0.6001(13) 0.8366(10) 0.0335(12) Uani 1 1 d . . . . .
C01W C 0.5558(5) 0.1851(7) 0.3577(6) 0.0206(2) Uani 1 1 d . . . . .
H01W H 0.523673 0.201195 0.315204 0.025 Uiso 1 1 calc R U . . .
C01X C 0.7784(4) 0.1128(10) 0.6619(7) 0.0206(2) Uani 1 1 d . . . . .
H01X H 0.785843 0.105182 0.713516 0.025 Uiso 1 1 calc R U . . .
C01Y C 0.1002(8) 0.4103(14) 0.4515(9) 0.0206(2) Uani 1 1 d . . . . .
H01Y H 0.072094 0.410216 0.402827 0.025 Uiso 1 1 calc R U . . .
C01Z C 0.2347(9) 0.3513(14) 0.3146(12) 0.0224(6) Uani 1 1 d . . . . .
H01E H 0.223508 0.288735 0.286683 0.027 Uiso 1 1 calc R U . . .
H01F H 0.229604 0.404640 0.277775 0.027 Uiso 1 1 calc R U . . .
C020 C 0.7354(9) 0.6429(14) 0.6948(12) 0.0224(6) Uani 1 1 d . . . . .
H02D H 0.738847 0.586090 0.728298 0.027 Uiso 1 1 calc R U . . .
H02E H 0.746543 0.702907 0.725901 0.027 Uiso 1 1 calc R U . . .
C021 C 0.6060(6) 0.1560(10) 0.3532(6) 0.0206(2) Uani 1 1 d . . . . .
C023 C 0.7901(10) 0.6027(16) 0.4200(13) 0.0206(2) Uani 1 1 d . . . . .
H023 H 0.762046 0.609396 0.371553 0.025 Uiso 1 1 calc R U . . .
C024 C 0.2989(10) 0.3662(14) 0.5906(14) 0.0206(2) Uani 1 1 d . . . . .
H024 H 0.298492 0.368682 0.639262 0.025 Uiso 1 1 calc R U . . .
C025 C 0.0936(10) 0.3964(17) 0.2173(13) 0.0242(8) Uani 1 1 d . . . . .
C026 C 0.1257(7) 0.4093(10) 0.5820(9) 0.0206(2) Uani 1 1 d . . . . .
H026 H 0.115285 0.407566 0.623859 0.025 Uiso 1 1 calc R U . . .
C027 C 0.2537(11) 0.3669(15) 0.4592(14) 0.0206(2) Uani 1 1 d . . . . .
C028 C 0.6664(5) 0.1317(12) 0.2821(9) 0.0224(6) Uani 1 1 d . . . . .
H02R H 0.682123 0.175641 0.254487 0.027 Uiso 1 1 calc R U . . .
H02S H 0.663079 0.065289 0.259781 0.027 Uiso 1 1 calc R U . . .
C029 C 0.5259(5) 0.5759(10) 0.3549(7) 0.0442(9) Uani 1 1 d . . . . .
H02F H 0.491416 0.588728 0.312172 0.066 Uiso 1 1 calc R U . . .
H02H H 0.518656 0.577360 0.400909 0.066 Uiso 1 1 calc R U . . .
H02I H 0.540254 0.511006 0.349338 0.066 Uiso 1 1 calc R U . . .
C02A C 0.1938(9) 0.3894(14) 0.5277(13) 0.0206(2) Uani 1 1 d . . . . .
C02B C 0.9771(5) 0.1883(11) 0.5711(6) 0.0442(9) Uani 1 1 d . . . . .
H02A H 0.946156 0.153579 0.533367 0.066 Uiso 1 1 calc R U . . .
H02B H 0.980904 0.166005 0.620876 0.066 Uiso 1 1 calc R U . . .
H02C H 1.011349 0.174421 0.563421 0.066 Uiso 1 1 calc R U . . .
C02C C 0.8047(6) 0.1086(12) 0.5563(9) 0.0206(2) Uani 1 1 d . . . . .
H02U H 0.830139 0.101517 0.532329 0.025 Uiso 1 1 calc R U . . .
C02D C 0.5574(5) 0.1883(8) 0.4299(5) 0.0206(2) Uani 1 1 d . . . . .
C02F C 0.6735(9) 0.6530(17) 0.6389(10) 0.0224(6) Uani 1 1 d . . . . .
H02J H 0.651053 0.600392 0.648876 0.027 Uiso 1 1 calc R U . . .
H02K H 0.658636 0.717168 0.646860 0.027 Uiso 1 1 calc R U . . .
C02G C 0.6835(4) 0.3874(10) 0.3459(7) 0.0206(2) Uani 1 1 d . . . . .
H02G H 0.671180 0.387995 0.293111 0.025 Uiso 1 1 calc R U . . .
C02H C 0.3499(7) 0.3554(11) 0.5810(9) 0.0206(2) Uani 1 1 d . . . . .
C02I C 0.7217(10) 0.6265(14) 0.4830(15) 0.0206(2) Uani 1 1 d . . . . .
C02J C 0.4802(5) 0.3054(11) 0.4157(6) 0.0442(9) Uani 1 1 d . . . . .
H02V H 0.471041 0.298975 0.362057 0.066 Uiso 1 1 calc R U . . .
H02W H 0.503920 0.363034 0.434733 0.066 Uiso 1 1 calc R U . . .
H02X H 0.445973 0.313354 0.424923 0.066 Uiso 1 1 calc R U . . .
F02K F 0.5710(6) 0.3312(12) 0.6622(9) 0.066(4) Uani 1 1 d . . . . .
C02L C 0.4495(5) 0.3950(10) 0.6434(7) 0.0442(9) Uani 1 1 d . . . . .
H02L H 0.438441 0.463079 0.628392 0.066 Uiso 1 1 calc R U . . .
H02M H 0.460384 0.362999 0.605794 0.066 Uiso 1 1 calc R U . . .
H02N H 0.480810 0.394534 0.691564 0.066 Uiso 1 1 calc R U . . .
C02M C 0.7250(5) 0.1325(9) 0.6129(8) 0.0206(2) Uani 1 1 d . . . . .
H02Y H 0.696939 0.143996 0.631916 0.025 Uiso 1 1 calc R U . . .
C02N C 0.5113(6) 0.2109(14) 0.4565(8) 0.0442(9) Uani 1 1 d . . . . .
H02Z H 0.526817 0.221782 0.511044 0.053 Uiso 1 1 calc R U . . .
H H 0.485220 0.154804 0.445415 0.053 Uiso 1 1 calc R U . . .
C02P C 0.6516(4) 0.3975(10) 0.3756(7) 0.0206(2) Uani 1 1 d . . . . .
H02P H 0.614434 0.410155 0.343092 0.025 Uiso 1 1 calc R U . . .
C02Q C 0.8183(7) 0.3550(14) 0.6022(10) 0.0206(2) Uani 1 1 d . . . . .
C02R C 0.6131(5) 0.1636(9) 0.5007(6) 0.0206(2) Uani 1 1 d . . . . .
H02 H 0.613894 0.160271 0.549996 0.025 Uiso 1 1 calc R U . . .
C02S C 0.5986(8) 0.4125(19) 0.6597(11) 0.0335(12) Uani 1 1 d . . . . .
C02T C 0.3510(8) 0.3468(13) 0.5083(8) 0.0206(2) Uani 1 1 d . . . . .
H02T H 0.384990 0.337761 0.501728 0.025 Uiso 1 1 calc R U . . .
C02U C 0.4026(10) 0.341(2) 0.6501(14) 0.0442(9) Uani 1 1 d . . . . .
H02O H 0.396286 0.365300 0.694454 0.053 Uiso 1 1 calc R U . . .
H02Q H 0.411598 0.270373 0.657194 0.053 Uiso 1 1 calc R U . . .
O1 O 0.8031(5) 0.1068(11) 0.3895(8) 0.0282(4) Uani 1 1 d . . . . .
F9 F 0.8836(5) 0.0228(10) 0.3014(6) 0.044(3) Uani 1 1 d . . . . .
O2 O 0.7768(3) 0.0895(9) 0.2644(5) 0.0282(4) Uani 1 1 d . . . . .
C3 C 0.8091(6) 0.0962(15) 0.3269(9) 0.0242(8) Uani 1 1 d . . . . .
F5 F 0.9031(5) 0.0579(13) 0.4165(6) 0.102(6) Uani 1 1 d . . . . .
F6 F 0.8921(7) 0.1684(12) 0.3386(13) 0.103(7) Uani 1 1 d . . . . .
C7 C 0.8764(8) 0.0804(19) 0.3483(12) 0.0335(12) Uani 1 1 d . . . . .
F2 F 0.0201(4) 0.409(2) 0.1046(5) 0.221(13) Uani 1 1 d . . . . .
F4 F 0.0042(5) 0.3340(13) 0.1762(17) 0.150(11) Uani 1 1 d . . . . .
F7 F 0.0075(5) 0.4659(12) 0.2042(6) 0.100(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Au01 O007 2.041(12) . ?
Au01 N00A 2.143(17) . ?
Au01 C00V 2.031(16) . ?
Au01 C02Q 1.96(2) . ?
Au02 O00G 2.087(17) . ?
Au02 N00K 2.122(19) . ?
Au02 C017 1.93(2) . ?
Au02 C020 2.06(2) . ?
Au03 O009 2.117(17) . ?
Au03 N00W 2.159(19) . ?
Au03 C01Z 2.04(2) . ?
Au03 C027 1.97(2) . ?
Au04 C00H 1.92(2) . ?
Au04 N01K 2.143(17) . ?
Au04 C028 2.071(16) . ?
Au04 O1 2.145(12) . ?
O007 C00U 1.29(2) . ?
O009 C025 1.27(3) . ?
N00A C00Y 1.36(2) . ?
N00A C019 1.34(2) . ?
C00B H00C 0.9900 . ?
C00B H00D 0.9900 . ?
C00B C00O 1.50(3) . ?
C00B C029 1.53(3) . ?
F00E C02S 1.38(2) . ?
F00F C02S 1.37(2) . ?
O00G C012 1.27(3) . ?
C00H C01M 1.37(2) . ?
C00H C021 1.361(19) . ?
C00I H00I 0.9500 . ?
C00I C00R 1.205(15) . ?
C00I C00S 1.359(18) . ?
O00J C00U 1.258(17) . ?
N00K C013 1.34(3) . ?
N00K C01J 1.34(2) . ?
O00L C012 1.20(3) . ?
C00M H00M 0.9500 . ?
C00M C00O 1.39(2) . ?
C00M C01L 1.44(3) . ?
C00N C00T 1.56(3) . ?
C00N C027 1.37(3) . ?
C00N C02T 1.35(3) . ?
C00O C016 1.36(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C01X 1.593(14) . ?
C00Q C02C 1.37(2) . ?
C00R C01O 1.414(14) . ?
C00R C01Q 1.55(2) . ?
C00S C00Y 1.621(18) . ?
C00S C02Q 1.42(2) . ?
C00T H00E 0.9900 . ?
C00T H00F 0.9900 . ?
C00T C01Z 1.54(3) . ?
C00U C02S 1.41(2) . ?
C00V H00A 0.9900 . ?
C00V H00B 0.9900 . ?
C00V C01D 1.670(18) . ?
N00W C01Y 1.33(2) . ?
N00W C02A 1.39(3) . ?
C00X C01D 1.361(17) . ?
C00X C01O 1.401(18) . ?
C00X C02Q 1.416(19) . ?
C00Y C014 1.40(2) . ?
O00Z C025 1.24(3) . ?
F011 C01V 1.34(2) . ?
C012 C01V 1.54(3) . ?
C013 C023 1.38(3) . ?
C013 C02I 1.48(3) . ?
C014 H014 0.9500 . ?
C014 C02G 1.389(15) . ?
C015 C024 1.39(3) . ?
C015 C027 1.39(4) . ?
C015 C02A 1.47(3) . ?
C016 H016 0.9500 . ?
C016 C02I 1.41(3) . ?
C017 C01L 1.40(3) . ?
C017 C02I 1.38(4) . ?
F018 C01V 1.426(19) . ?
C019 H019 0.9500 . ?
C019 C02P 1.42(2) . ?
C01B N01K 1.35(2) . ?
C01B C01M 1.324(18) . ?
C01B C02M 1.38(2) . ?
C01D H01A 0.9900 . ?
C01D H01B 0.9900 . ?
F01G C01V 1.16(2) . ?
C01H H01H 0.9500 . ?
C01H C026 1.36(3) . ?
C01H C02A 1.39(3) . ?
C01I H01I 0.9500 . ?
C01I C01N 1.32(2) . ?
C01I C023 1.40(3) . ?
C01J H01J 0.9500 . ?
C01J C01N 1.48(2) . ?
N01K C02C 1.33(2) . ?
C01L C02F 1.44(3) . ?
C01M C02R 1.439(18) . ?
C01N H01N 0.9500 . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C01Y 1.29(2) . ?
C01P C026 1.46(2) . ?
C01Q H01C 0.9900 . ?
C01Q H01D 0.9900 . ?
C01Q C02B 1.50(2) . ?
C01S C025 1.54(3) . ?
C01S F2 1.24(2) . ?
C01S F4 1.36(2) . ?
C01S F7 1.24(2) . ?
C01U H01G 0.9900 . ?
C01U H01K 0.9900 . ?
C01U C021 1.665(16) . ?
C01U C028 1.447(18) . ?
C01W H01W 0.9500 . ?
C01W C021 1.403(19) . ?
C01W C02D 1.386(14) . ?
C01X H01X 0.9500 . ?
C01X C02M 1.382(15) . ?
C01Y H01Y 0.9500 . ?
C01Z H01E 0.9900 . ?
C01Z H01F 0.9900 . ?
C020 H02D 0.9900 . ?
C020 H02E 0.9900 . ?
C020 C02F 1.57(3) . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C024 C02H 1.42(3) . ?
C026 H026 0.9500 . ?
C028 H02R 0.9900 . ?
C028 H02S 0.9900 . ?
C029 H02F 0.9800 . ?
C029 H02H 0.9800 . ?
C029 H02I 0.9800 . ?
C02B H02A 0.9800 . ?
C02B H02B 0.9800 . ?
C02B H02C 0.9800 . ?
C02C H02U 0.9500 . ?
C02D C02N 1.51(2) . ?
C02D C02R 1.610(14) . ?
C02F H02J 0.9900 . ?
C02F H02K 0.9900 . ?
C02G H02G 0.9500 . ?
C02G C02P 1.187(15) . ?
C02H C02T 1.43(2) . ?
C02H C02U 1.52(3) . ?
C02J H02V 0.9800 . ?
C02J H02W 0.9800 . ?
C02J H02X 0.9800 . ?
C02J C02N 1.56(2) . ?
F02K C02S 1.33(3) . ?
C02L H02L 0.9800 . ?
C02L H02M 0.9800 . ?
C02L H02N 0.9800 . ?
C02L C02U 1.47(3) . ?
C02M H02Y 0.9500 . ?
C02N H02Z 0.9900 . ?
C02N H 0.9900 . ?
C02P H02P 0.9500 . ?
C02R H02 0.9500 . ?
C02T H02T 0.9500 . ?
C02U H02O 0.9900 . ?
C02U H02Q 0.9900 . ?
O1 C3 1.29(2) . ?
F9 C7 1.27(2) . ?
O2 C3 1.187(16) . ?
C3 C7 1.66(2) . ?
F5 C7 1.28(2) . ?
F6 C7 1.30(3) . ?
F4 F7 1.86(2) . ?

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
O007 Au01 N00A 91.0(6) . . ?
C00V Au01 O007 101.9(5) . . ?
C00V Au01 N00A 167.1(5) . . ?
C02Q Au01 O007 174.0(6) . . ?
C02Q Au01 N00A 83.3(6) . . ?
C02Q Au01 C00V 83.8(6) . . ?
O00G Au02 N00K 92.9(7) . . ?
C017 Au02 O00G 173.1(10) . . ?
C017 Au02 N00K 80.2(10) . . ?
C017 Au02 C020 82.8(10) . . ?
C020 Au02 O00G 104.1(8) . . ?
C020 Au02 N00K 162.9(8) . . ?
O009 Au03 N00W 91.7(7) . . ?
C01Z Au03 O009 104.5(8) . . ?
C01Z Au03 N00W 163.7(8) . . ?
C027 Au03 O009 172.2(9) . . ?
C027 Au03 N00W 80.5(10) . . ?
C027 Au03 C01Z 83.2(10) . . ?
C00H Au04 N01K 77.4(6) . . ?
C00H Au04 C028 81.9(6) . . ?
C00H Au04 O1 170.5(6) . . ?
C028 Au04 N01K 159.3(5) . . ?
C028 Au04 O1 107.3(5) . . ?
O1 Au04 N01K 93.4(5) . . ?
C00U O007 Au01 132.6(11) . . ?
C025 O009 Au03 125.1(16) . . ?
C00Y N00A Au01 112.1(11) . . ?
C019 N00A Au01 127.8(12) . . ?
C019 N00A C00Y 120.0(16) . . ?
H00C C00B H00D 107.7 . . ?
C00O C00B H00C 108.5 . . ?
C00O C00B H00D 107.2 . . ?
C00O C00B C029 116.8(18) . . ?
C029 C00B H00C 108.8 . . ?
C029 C00B H00D 107.5 . . ?
C012 O00G Au02 126.6(16) . . ?
C01M C00H Au04 116.7(11) . . ?
C01M C00H C021 122.9(17) . . ?
C021 C00H Au04 120.4(13) . . ?
C00R C00I H00I 117.0 . . ?
C00R C00I C00S 126.0(13) . . ?
C00S C00I H00I 117.1 . . ?
C013 N00K Au02 113.8(15) . . ?
C01J N00K Au02 124.7(12) . . ?
C01J N00K C013 121.5(19) . . ?
C00O C00M H00M 118.5 . . ?
C01L C00M H00M 118.5 . . ?
C01L C00M C00O 123.0(18) . . ?
C027 C00N C00T 115.2(19) . . ?
C027 C00N C02T 120.2(19) . . ?
C02T C00N C00T 125(2) . . ?
C00M C00O C00B 117.6(17) . . ?
C016 C00O C00B 123.5(19) . . ?
C016 C00O C00M 118.6(18) . . ?
C01X C00Q H00Q 126.3 . . ?
C02C C00Q H00Q 126.2 . . ?
C02C C00Q C01X 107.5(10) . . ?
C00I C00R C01O 116.2(12) . . ?
C00I C00R C01Q 131.7(12) . . ?
C01O C00R C01Q 111.3(9) . . ?
C00I C00S C00Y 131.0(13) . . ?
C00I C00S C02Q 117.0(12) . . ?
C02Q C00S C00Y 112.0(13) . . ?
C00N C00T H00E 109.9 . . ?
C00N C00T H00F 109.6 . . ?
C00N C00T C01Z 109.2(18) . . ?
H00E C00T H00F 108.3 . . ?
C01Z C00T H00E 110.0 . . ?
C01Z C00T H00F 109.7 . . ?
O007 C00U O00J 126.6(14) . . ?
O007 C00U C02S 119.5(14) . . ?
O00J C00U C02S 113.6(16) . . ?
Au01 C00V H00A 110.4 . . ?
Au01 C00V H00B 110.3 . . ?
H00A C00V H00B 108.6 . . ?
C01D C00V Au01 107.0(9) . . ?
C01D C00V H00A 110.4 . . ?
C01D C00V H00B 110.1 . . ?
C01Y N00W Au03 129.4(13) . . ?
C01Y N00W C02A 119.3(18) . . ?
C02A N00W Au03 111.2(14) . . ?
C01D C00X C01O 136.3(12) . . ?
C01D C00X C02Q 114.5(14) . . ?
C01O C00X C02Q 108.0(12) . . ?
N00A C00Y C00S 115.0(14) . . ?
N00A C00Y C014 120.9(12) . . ?
C014 C00Y C00S 124.1(12) . . ?
O00G C012 C01V 112(2) . . ?
O00L C012 O00G 128(2) . . ?
O00L C012 C01V 119(2) . . ?
N00K C013 C023 122(2) . . ?
N00K C013 C02I 113(2) . . ?
C023 C013 C02I 125(2) . . ?
C00Y C014 H014 121.5 . . ?
C02G C014 C00Y 117.0(13) . . ?
C02G C014 H014 121.5 . . ?
C024 C015 C027 116(2) . . ?
C024 C015 C02A 127(2) . . ?
C027 C015 C02A 116(2) . . ?
C00O C016 H016 118.8 . . ?
C00O C016 C02I 122(2) . . ?
C02I C016 H016 119.5 . . ?
C01L C017 Au02 119.2(18) . . ?
C02I C017 Au02 117(2) . . ?
C02I C017 C01L 124(2) . . ?
N00A C019 H019 123.0 . . ?
N00A C019 C02P 113.9(13) . . ?
C02P C019 H019 123.0 . . ?
N01K C01B C01M 114.3(15) . . ?
N01K C01B C02M 118.3(12) . . ?
C02M C01B C01M 127.4(14) . . ?
C00V C01D H01A 108.4 . . ?
C00V C01D H01B 108.6 . . ?
C00X C01D C00V 115.1(12) . . ?
C00X C01D H01A 108.5 . . ?
C00X C01D H01B 108.6 . . ?
H01A C01D H01B 107.5 . . ?
C026 C01H H01H 120.5 . . ?
C026 C01H C02A 121(2) . . ?
C02A C01H H01H 118.2 . . ?
C01N C01I H01I 118.8 . . ?
C01N C01I C023 121.4(17) . . ?
C023 C01I H01I 119.8 . . ?
N00K C01J H01J 120.6 . . ?
N00K C01J C01N 118.4(16) . . ?
C01N C01J H01J 121.0 . . ?
C01B N01K Au04 112.4(11) . . ?
C02C N01K Au04 125.3(12) . . ?
C02C N01K C01B 122.3(16) . . ?
C00M C01L C017 114.4(18) . . ?
C00M C01L C02F 129(2) . . ?
C017 C01L C02F 116(2) . . ?
C00H C01M C01B 119.2(15) . . ?
C00H C01M C02R 118.5(12) . . ?
C01B C01M C02R 122.2(14) . . ?
C01I C01N C01J 117.7(16) . . ?
C01I C01N H01N 121.5 . . ?
C01J C01N H01N 120.8 . . ?
C00R C01O H01O 115.9 . . ?
C00X C01O C00R 128.3(11) . . ?
C00X C01O H01O 115.9 . . ?
C01Y C01P H01P 121.1 . . ?
C01Y C01P C026 118.7(17) . . ?
C026 C01P H01P 120.3 . . ?
C00R C01Q H01C 109.0 . . ?
C00R C01Q H01D 109.0 . . ?
H01C C01Q H01D 107.8 . . ?
C02B C01Q C00R 112.7(13) . . ?
C02B C01Q H01C 109.2 . . ?
C02B C01Q H01D 109.0 . . ?
F2 C01S C025 111.6(18) . . ?
F2 C01S F4 93.4(19) . . ?
F4 C01S C025 106.3(17) . . ?
F7 C01S C025 116.3(17) . . ?
F7 C01S F2 127.9(19) . . ?
F7 C01S F4 91.8(18) . . ?
H01G C01U H01K 108.8 . . ?
C021 C01U H01G 110.6 . . ?
C021 C01U H01K 110.6 . . ?
C028 C01U H01G 110.6 . . ?
C028 C01U H01K 110.6 . . ?
C028 C01U C021 105.5(11) . . ?
F011 C01V C012 110.7(15) . . ?
F011 C01V F018 81.0(12) . . ?
F018 C01V C012 106.8(15) . . ?
F01G C01V F011 117(2) . . ?
F01G C01V C012 120.7(19) . . ?
F01G C01V F018 113.1(18) . . ?
C021 C01W H01W 123.2 . . ?
C02D C01W H01W 123.2 . . ?
C02D C01W C021 113.7(10) . . ?
C00Q C01X H01X 119.7 . . ?
C02M C01X C00Q 120.6(12) . . ?
C02M C01X H01X 119.7 . . ?
N00W C01Y H01Y 117.7 . . ?
C01P C01Y N00W 125.0(17) . . ?
C01P C01Y H01Y 117.3 . . ?
Au03 C01Z H01E 108.8 . . ?
Au03 C01Z H01F 108.9 . . ?
C00T C01Z Au03 113.4(14) . . ?
C00T C01Z H01E 108.8 . . ?
C00T C01Z H01F 109.1 . . ?
H01E C01Z H01F 107.7 . . ?
Au02 C020 H02D 109.6 . . ?
Au02 C020 H02E 109.6 . . ?
H02D C020 H02E 108.1 . . ?
C02F C020 Au02 110.4(14) . . ?
C02F C020 H02D 109.4 . . ?
C02F C020 H02E 109.7 . . ?
C00H C021 C01U 113.3(13) . . ?
C00H C021 C01W 127.1(13) . . ?
C01W C021 C01U 117.3(9) . . ?
C013 C023 C01I 118.2(19) . . ?
C013 C023 H023 122.1 . . ?
C01I C023 H023 119.8 . . ?
C015 C024 H024 119.8 . . ?
C015 C024 C02H 120(2) . . ?
C02H C024 H024 120.3 . . ?
O009 C025 C01S 112(2) . . ?
O00Z C025 O009 131(2) . . ?
O00Z C025 C01S 117(2) . . ?
C01H C026 C01P 116.8(16) . . ?
C01H C026 H026 121.1 . . ?
C01P C026 H026 122.1 . . ?
C00N C027 Au03 118.8(18) . . ?
C00N C027 C015 124(2) . . ?
C015 C027 Au03 117(2) . . ?
Au04 C028 H02R 108.2 . . ?
Au04 C028 H02S 108.1 . . ?
C01U C028 Au04 116.2(10) . . ?
C01U C028 H02R 108.4 . . ?
C01U C028 H02S 108.2 . . ?
H02R C028 H02S 107.3 . . ?
C00B C029 H02F 110.9 . . ?
C00B C029 H02H 109.3 . . ?
C00B C029 H02I 108.2 . . ?
H02F C029 H02H 109.5 . . ?
H02F C029 H02I 109.5 . . ?
H02H C029 H02I 109.5 . . ?
N00W C02A C015 115(2) . . ?
C01H C02A N00W 118(2) . . ?
C01H C02A C015 127(2) . . ?
C01Q C02B H02A 109.4 . . ?
C01Q C02B H02B 109.6 . . ?
C01Q C02B H02C 109.4 . . ?
H02A C02B H02B 109.5 . . ?
H02A C02B H02C 109.5 . . ?
H02B C02B H02C 109.5 . . ?
C00Q C02C H02U 115.2 . . ?
N01K C02C C00Q 129.5(14) . . ?
N01K C02C H02U 115.2 . . ?
C01W C02D C02N 129.0(10) . . ?
C01W C02D C02R 121.7(10) . . ?
C02N C02D C02R 109.2(9) . . ?
C01L C02F C020 111.5(19) . . ?
C01L C02F H02J 109.5 . . ?
C01L C02F H02K 109.2 . . ?
C020 C02F H02J 109.4 . . ?
C020 C02F H02K 109.2 . . ?
H02J C02F H02K 107.9 . . ?
C014 C02G H02G 120.8 . . ?
C02P C02G C014 118.4(14) . . ?
C02P C02G H02G 120.8 . . ?
C024 C02H C02U 118.3(17) . . ?
C02T C02H C024 120.7(17) . . ?
C02T C02H C02U 120.6(17) . . ?
C016 C02I C013 125(2) . . ?
C017 C02I C013 116(2) . . ?
C017 C02I C016 118(2) . . ?
H02V C02J H02W 109.5 . . ?
H02V C02J H02X 109.5 . . ?
H02W C02J H02X 109.5 . . ?
C02N C02J H02V 109.4 . . ?
C02N C02J H02W 109.4 . . ?
C02N C02J H02X 109.5 . . ?
H02L C02L H02M 109.5 . . ?
H02L C02L H02N 109.5 . . ?
H02M C02L H02N 109.5 . . ?
C02U C02L H02L 111.5 . . ?
C02U C02L H02M 108.6 . . ?
C02U C02L H02N 108.3 . . ?
C01B C02M C01X 121.5(13) . . ?
C01B C02M H02Y 119.2 . . ?
C01X C02M H02Y 119.2 . . ?
C02D C02N C02J 108.9(12) . . ?
C02D C02N H02Z 109.9 . . ?
C02D C02N H 110.0 . . ?
C02J C02N H02Z 109.9 . . ?
C02J C02N H 109.9 . . ?
H02Z C02N H 108.3 . . ?
C019 C02P H02P 115.2 . . ?
C02G C02P C019 129.6(13) . . ?
C02G C02P H02P 115.1 . . ?
C00S C02Q Au01 117.4(11) . . ?
C00X C02Q Au01 119.2(13) . . ?
C00X C02Q C00S 123.2(16) . . ?
C01M C02R C02D 115.2(10) . . ?
C01M C02R H02 122.3 . . ?
C02D C02R H02 122.4 . . ?
F00E C02S F00F 95.6(17) . . ?
F00E C02S C00U 112.7(17) . . ?
F00F C02S C00U 114.7(19) . . ?
F02K C02S F00E 107.7(17) . . ?
F02K C02S F00F 104.9(16) . . ?
F02K C02S C00U 119(2) . . ?
C00N C02T H02T 121.0 . . ?
C02H C02T C00N 118.2(18) . . ?
C02H C02T H02T 120.8 . . ?
C02H C02U H02O 108.3 . . ?
C02H C02U H02Q 110.7 . . ?
C02L C02U C02H 111.2(18) . . ?
C02L C02U H02O 108.2 . . ?
C02L C02U H02Q 110.7 . . ?
H02O C02U H02Q 107.6 . . ?
C3 O1 Au04 120.3(10) . . ?
O1 C3 C7 105.9(12) . . ?
O2 C3 O1 132.6(16) . . ?
O2 C3 C7 121.2(16) . . ?
F9 C7 C3 109.4(17) . . ?
F9 C7 F5 115(2) . . ?
F9 C7 F6 108.8(18) . . ?
F5 C7 C3 113.5(15) . . ?
F6 C7 C3 102.0(18) . . ?
F6 C7 F5 107(2) . . ?
C01S F4 F7 41.5(11) . . ?
C01S F7 F4 46.7(12) . . ?

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
Au01 O007 C00U O00J -4(3) . . . . ?
Au01 O007 C00U C02S -177.7(16) . . . . ?
Au01 N00A C00Y C00S 4.5(17) . . . . ?
Au01 N00A C00Y C014 -176.9(11) . . . . ?
Au01 N00A C019 C02P 176.4(10) . . . . ?
Au01 C00V C01D C00X -0.8(14) . . . . ?
Au02 O00G C012 O00L 8(4) . . . . ?
Au02 O00G C012 C01V -179.4(12) . . . . ?
Au02 N00K C013 C023 -179.1(16) . . . . ?
Au02 N00K C013 C02I -1(2) . . . . ?
Au02 N00K C01J C01N -176.9(11) . . . . ?
Au02 C017 C01L C00M 177.6(14) . . . . ?
Au02 C017 C01L C02F 0(3) . . . . ?
Au02 C017 C02I C013 0(2) . . . . ?
Au02 C017 C02I C016 -178.0(13) . . . . ?
Au02 C020 C02F C01L 0(2) . . . . ?
Au03 O009 C025 O00Z 12(4) . . . . ?
Au03 O009 C025 C01S -173.1(12) . . . . ?
Au03 N00W C01Y C01P -178.8(13) . . . . ?
Au03 N00W C02A C015 2(2) . . . . ?
Au03 N00W C02A C01H -178.8(15) . . . . ?
Au04 C00H C01M C01B 0(2) . . . . ?
Au04 C00H C01M C02R 179.1(11) . . . . ?
Au04 C00H C021 C01U -8.3(19) . . . . ?
Au04 C00H C021 C01W -170.3(11) . . . . ?
Au04 N01K C02C C00Q -177.3(13) . . . . ?
Au04 O1 C3 O2 -4(3) . . . . ?
Au04 O1 C3 C7 -177.5(12) . . . . ?
O007 C00U C02S F00E -33(3) . . . . ?
O007 C00U C02S F00F -141.3(19) . . . . ?
O007 C00U C02S F02K 94(2) . . . . ?
N00A C00Y C014 C02G -2(2) . . . . ?
N00A C019 C02P C02G 2(3) . . . . ?
C00B C00O C016 C02I -175.1(19) . . . . ?
O00G C012 C01V F011 -59(2) . . . . ?
O00G C012 C01V F018 -145.6(17) . . . . ?
O00G C012 C01V F01G 83(3) . . . . ?
C00H C01M C02R C02D -6(2) . . . . ?
C00I C00R C01O C00X 1.7(18) . . . . ?
C00I C00R C01Q C02B -86.0(18) . . . . ?
C00I C00S C00Y N00A 173.6(15) . . . . ?
C00I C00S C00Y C014 -5(3) . . . . ?
C00I C00S C02Q Au01 -175.5(11) . . . . ?
C00I C00S C02Q C00X -1(3) . . . . ?
O00J C00U C02S F00E 152.1(17) . . . . ?
O00J C00U C02S F00F 44(3) . . . . ?
O00J C00U C02S F02K -81(2) . . . . ?
N00K C013 C023 C01I 3(3) . . . . ?
N00K C013 C02I C016 179.1(18) . . . . ?
N00K C013 C02I C017 1(3) . . . . ?
N00K C01J C01N C01I -11(2) . . . . ?
O00L C012 C01V F011 115(2) . . . . ?
O00L C012 C01V F018 28(3) . . . . ?
O00L C012 C01V F01G -103(3) . . . . ?
C00M C00O C016 C02I -1(3) . . . . ?
C00M C01L C02F C020 -177(2) . . . . ?
C00N C00T C01Z Au03 5(2) . . . . ?
C00O C00M C01L C017 0(3) . . . . ?
C00O C00M C01L C02F 177(2) . . . . ?
C00O C016 C02I C013 -177.8(18) . . . . ?
C00O C016 C02I C017 1(3) . . . . ?
C00Q C01X C02M C01B 6(2) . . . . ?
C00R C00I C00S C00Y 171.7(15) . . . . ?
C00R C00I C00S C02Q -9(2) . . . . ?
C00S C00I C00R C01O 9(2) . . . . ?
C00S C00I C00R C01Q 177.5(15) . . . . ?
C00S C00Y C014 C02G 176.8(13) . . . . ?
C00T C00N C027 Au03 0(3) . . . . ?
C00T C00N C027 C015 178.8(18) . . . . ?
C00T C00N C02T C02H 179.3(17) . . . . ?
C00Y N00A C019 C02P 0(2) . . . . ?
C00Y C00S C02Q Au01 4(2) . . . . ?
C00Y C00S C02Q C00X 178.0(15) . . . . ?
C00Y C014 C02G C02P 3(2) . . . . ?
C013 N00K C01J C01N 5(3) . . . . ?
C014 C02G C02P C019 -4(3) . . . . ?
C015 C024 C02H C02T -3(3) . . . . ?
C015 C024 C02H C02U -176.2(19) . . . . ?
C017 C01L C02F C020 0(3) . . . . ?
C019 N00A C00Y C00S -178.1(14) . . . . ?
C019 N00A C00Y C014 0(2) . . . . ?
C01B N01K C02C C00Q 1(3) . . . . ?
C01B C01M C02R C02D 173.1(14) . . . . ?
C01D C00X C01O C00R -176.3(14) . . . . ?
C01D C00X C02Q Au01 -7(2) . . . . ?
C01D C00X C02Q C00S 178.8(15) . . . . ?
C01J N00K C013 C023 -1(3) . . . . ?
C01J N00K C013 C02I 176.6(18) . . . . ?
N01K C01B C01M C00H 0(2) . . . . ?
N01K C01B C01M C02R -178.8(13) . . . . ?
N01K C01B C02M C01X -2(2) . . . . ?
C01L C00M C00O C00B 175.0(19) . . . . ?
C01L C00M C00O C016 1(3) . . . . ?
C01L C017 C02I C013 179.2(18) . . . . ?
C01L C017 C02I C016 1(3) . . . . ?
C01M C00H C021 C01U 171.6(15) . . . . ?
C01M C00H C021 C01W 10(3) . . . . ?
C01M C01B N01K Au04 -0.2(18) . . . . ?
C01M C01B N01K C02C -178.9(16) . . . . ?
C01M C01B C02M C01X 175.0(15) . . . . ?
C01N C01I C023 C013 -9(3) . . . . ?
C01O C00R C01Q C02B 83.0(13) . . . . ?
C01O C00X C01D C00V 170.6(14) . . . . ?
C01O C00X C02Q Au01 -176.8(10) . . . . ?
C01O C00X C02Q C00S 9(2) . . . . ?
C01Q C00R C01O C00X -169.2(13) . . . . ?
C01W C02D C02N C02J -47.2(18) . . . . ?
C01W C02D C02R C01M 5.3(17) . . . . ?
C01X C00Q C02C N01K 2(2) . . . . ?
C01Y N00W C02A C015 179.1(18) . . . . ?
C01Y N00W C02A C01H -2(3) . . . . ?
C01Y C01P C026 C01H 10(2) . . . . ?
C021 C00H C01M C01B -179.6(16) . . . . ?
C021 C00H C01M C02R -1(3) . . . . ?
C021 C01U C028 Au04 -17.1(14) . . . . ?
C021 C01W C02D C02N -176.6(13) . . . . ?
C021 C01W C02D C02R 1.8(15) . . . . ?
C023 C013 C02I C016 -3(3) . . . . ?
C023 C013 C02I C017 178.3(19) . . . . ?
C023 C01I C01N C01J 13(2) . . . . ?
C024 C015 C027 Au03 -179.9(13) . . . . ?
C024 C015 C027 C00N 2(3) . . . . ?
C024 C015 C02A N00W 177.7(18) . . . . ?
C024 C015 C02A C01H -1(3) . . . . ?
C024 C02H C02T C00N 2(3) . . . . ?
C024 C02H C02U C02L -141.3(18) . . . . ?
C025 C01S F4 F7 118(2) . . . . ?
C025 C01S F7 F4 -109(2) . . . . ?
C026 C01H C02A N00W 4(3) . . . . ?
C026 C01H C02A C015 -177.1(18) . . . . ?
C026 C01P C01Y N00W -9(3) . . . . ?
C027 C00N C00T C01Z -3(3) . . . . ?
C027 C00N C02T C02H 1(3) . . . . ?
C027 C015 C024 C02H 1(3) . . . . ?
C027 C015 C02A N00W -1(3) . . . . ?
C027 C015 C02A C01H -179.6(19) . . . . ?
C028 C01U C021 C00H 16.1(17) . . . . ?
C028 C01U C021 C01W -180.0(12) . . . . ?
C029 C00B C00O C00M -57(3) . . . . ?
C029 C00B C00O C016 117(2) . . . . ?
C02A N00W C01Y C01P 5(3) . . . . ?
C02A C015 C024 C02H -176.8(18) . . . . ?
C02A C015 C027 Au03 -1(2) . . . . ?
C02A C015 C027 C00N 180.0(19) . . . . ?
C02A C01H C026 C01P -8(3) . . . . ?
C02C C00Q C01X C02M -5.1(18) . . . . ?
C02D C01W C021 C00H -10(2) . . . . ?
C02D C01W C021 C01U -170.9(10) . . . . ?
C02I C013 C023 C01I -175.0(18) . . . . ?
C02I C017 C01L C00M -1(3) . . . . ?
C02I C017 C01L C02F -178.6(19) . . . . ?
C02M C01B N01K Au04 177.4(10) . . . . ?
C02M C01B N01K C02C -1(2) . . . . ?
C02M C01B C01M C00H -177.4(15) . . . . ?
C02M C01B C01M C02R 4(3) . . . . ?
C02N C02D C02R C01M -176.0(12) . . . . ?
C02Q C00S C00Y N00A -6(2) . . . . ?
C02Q C00S C00Y C014 176.0(14) . . . . ?
C02Q C00X C01D C00V 4.8(18) . . . . ?
C02Q C00X C01O C00R -9.9(19) . . . . ?
C02R C02D C02N C02J 134.2(10) . . . . ?
C02T C00N C00T C01Z 178(2) . . . . ?
C02T C00N C027 Au03 178.6(15) . . . . ?
C02T C00N C027 C015 -3(3) . . . . ?
C02T C02H C02U C02L 46(3) . . . . ?
C02U C02H C02T C00N 174.7(19) . . . . ?
O1 C3 C7 F9 146.6(18) . . . . ?
O1 C3 C7 F5 16(3) . . . . ?
O1 C3 C7 F6 -98.3(19) . . . . ?
O2 C3 C7 F9 -28(3) . . . . ?
O2 C3 C7 F5 -158(2) . . . . ?
O2 C3 C7 F6 87(2) . . . . ?
F2 C01S C025 O009 -170(2) . . . . ?
F2 C01S C025 O00Z 6(3) . . . . ?
F2 C01S F4 F7 -128.1(19) . . . . ?
F2 C01S F7 F4 96(2) . . . . ?
F4 C01S C025 O009 -69(3) . . . . ?
F4 C01S C025 O00Z 107(2) . . . . ?
F7 C01S C025 O009 31(3) . . . . ?
F7 C01S C025 O00Z -152.6(19) . . . . ?

_olex2_date_sample_data_collection 2021-08-24
_olex2_date_sample_submission    2021-08-22
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_il_4cf3_0m
_database_code_depnum_ccdc_archive 'CCDC 2122527'
_audit_update_record             
;
2021-11-16 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_audit_creation_date             2021-11-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
ingalsc@kjemi.uio.no
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H9 Au F9 N O4, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C17.50 H10 Au Cl F9 N O4'
_chemical_formula_weight         701.68
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.3096(4)
_cell_length_b                   24.4047(13)
_cell_length_c                   10.1744(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.9930(10)
_cell_angle_gamma                90
_cell_volume                     2018.26(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9638
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.61
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.584
_shelx_estimated_absorpt_T_min   0.133
_exptl_absorpt_coefficient_mu    7.531
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1009 before and 0.0594 after correction.
The Ratio of minimum to maximum transmission is 0.5983.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            43389
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.646
_diffrn_reflns_theta_min         2.210
_diffrn_ambient_temperature      100.0
_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 0.998
_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_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
_reflns_Friedel_coverage         0.953
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                11761
_reflns_number_total             12387
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.032
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 
;
 Flack x determined using 5461 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         12387
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.024
_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)+(0.0103P)²+0.7666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0461
_refine_special_details          ?
_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. Rigid bond restraints
 F10A, F11A, F12A, F10B, F11B, F12B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F1A, F2A, F3A, F1B, F2B, F3B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(F12B) = Uanis(F11B) = Uanis(F10B) = Uanis(F1B) = Uanis(F2B) = Uanis(F3B)
Uanis(F11A) = Uanis(F10A) = Uanis(F12A) = Uanis(F3A) = Uanis(F1A) = Uanis(F2A)
4. Others
 Sof(F10B)=Sof(F11B)=Sof(F12B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=1-FVAR(1)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C8(H8), C10(H10), C11(H11), C18(H18), C19(H19),
 C21(H21), C25(H25), C27(H27), C28(H28)
5.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Au2 Au 0.16215(2) 0.55795(2) 0.64216(2) 0.01137(4) Uani 1 1 d . . . . .
F8 F -0.3602(6) 0.36699(16) 0.8144(7) 0.0646(17) Uani 1 1 d . . . . .
F9 F -0.2868(8) 0.3241(2) 0.6570(5) 0.0740(19) Uani 1 1 d . . . . .
F7 F -0.1431(5) 0.3201(2) 0.8509(6) 0.0706(19) Uani 1 1 d . . . . .
F5 F 0.4459(7) 0.70776(19) 0.5244(4) 0.0563(14) Uani 1 1 d . . . . .
F4 F 0.5887(6) 0.7154(2) 0.7198(6) 0.081(2) Uani 1 1 d . . . . .
F6 F 0.3392(8) 0.74018(19) 0.6761(7) 0.0782(19) Uani 1 1 d . . . . .
O8 O 0.4548(5) 0.6243(2) 0.7911(4) 0.0299(10) Uani 1 1 d . . . . .
O6 O 0.4908(6) 0.4951(3) 0.6732(4) 0.0518(17) Uani 1 1 d . . . . .
O7 O 0.2611(5) 0.62944(16) 0.6012(4) 0.0176(8) Uani 1 1 d . . . . .
O5 O 0.2846(4) 0.51903(17) 0.5053(4) 0.0178(8) Uani 1 1 d . . . . .
N2 N 0.0420(5) 0.49009(19) 0.6787(4) 0.0138(9) Uani 1 1 d . . . . .
C23 C -0.0589(6) 0.5517(2) 0.8210(5) 0.0120(10) Uani 1 1 d . . . . .
C20 C -0.1341(6) 0.4024(2) 0.7369(5) 0.0145(10) Uani 1 1 d . . . . .
C19 C -0.0326(7) 0.3970(2) 0.6463(6) 0.0180(11) Uani 1 1 d . . . . .
H19 H -0.022218 0.362790 0.604388 0.022 Uiso 1 1 calc R U . . .
C33 C 0.3871(7) 0.6459(2) 0.6882(5) 0.0181(11) Uani 1 1 d . . . . .
C24 C 0.0368(6) 0.5907(2) 0.7708(5) 0.0117(9) Uani 1 1 d . . . . .
C22 C -0.0574(6) 0.4967(2) 0.7686(5) 0.0106(10) Uani 1 1 d . . . . .
C26 C -0.0543(6) 0.6614(2) 0.9020(5) 0.0140(10) Uani 1 1 d . . . . .
C27 C -0.1469(7) 0.6230(2) 0.9536(5) 0.0163(10) Uani 1 1 d . . . . .
H27 H -0.209569 0.634235 1.017078 0.020 Uiso 1 1 calc R U . . .
C34 C 0.4443(7) 0.7027(2) 0.6519(6) 0.0246(12) Uani 1 1 d . . . . .
C18 C 0.0532(6) 0.4419(2) 0.6176(5) 0.0155(10) Uani 1 1 d . . . . .
H18 H 0.121454 0.438889 0.553724 0.019 Uiso 1 1 calc R U . . .
C25 C 0.0390(6) 0.6449(2) 0.8093(5) 0.0141(10) Uani 1 1 d . . . . .
H25 H 0.103374 0.670835 0.773207 0.017 Uiso 1 1 calc R U . . .
C32 C 0.4949(9) 0.4638(3) 0.4540(8) 0.0349(16) Uani 1 1 d . . . . .
C31 C 0.4214(7) 0.4969(2) 0.5583(6) 0.0225(13) Uani 1 1 d . . . . .
C28 C -0.1503(6) 0.5682(2) 0.9143(5) 0.0134(10) Uani 1 1 d . . . . .
H28 H -0.214421 0.542351 0.950902 0.016 Uiso 1 1 calc R U . . .
C29 C -0.0582(7) 0.7210(2) 0.9417(6) 0.0215(12) Uani 1 1 d . . . . .
H29A H -0.158158 0.738203 0.890252 0.032 Uiso 1 1 calc R U . . .
H29B H 0.038668 0.739752 0.922561 0.032 Uiso 1 1 calc R U . . .
H29C H -0.057510 0.723574 1.037884 0.032 Uiso 1 1 calc R U . . .
C30 C -0.2330(7) 0.3540(2) 0.7665(6) 0.0192(11) Uani 1 1 d . . . . .
C21 C -0.1477(6) 0.4521(2) 0.7987(6) 0.0149(10) Uani 1 1 d . . . . .
H21 H -0.217856 0.455859 0.860921 0.018 Uiso 1 1 calc R U . . .
F1A F 0.6325(7) 0.4423(3) 0.4914(6) 0.0312(8) Uani 0.654(5) 1 d . . P A 1
F3A F 0.4953(7) 0.4950(3) 0.3393(6) 0.0312(8) Uani 0.654(5) 1 d . . P A 1
F2A F 0.3832(7) 0.4218(3) 0.3967(6) 0.0312(8) Uani 0.654(5) 1 d . . P A 1
F2B F 0.5182(12) 0.4138(4) 0.5149(10) 0.0247(12) Uani 0.346(5) 1 d . . P A 2
F3B F 0.4527(12) 0.4680(5) 0.3471(11) 0.0247(12) Uani 0.346(5) 1 d . . P A 2
F1B F 0.6772(12) 0.4784(4) 0.4873(10) 0.0247(12) Uani 0.346(5) 1 d . . P A 2
Au1 Au 1.05457(2) 0.51227(2) 0.23837(2) 0.01175(5) Uani 1 1 d . . . . .
F18 F 1.3676(5) 0.74260(18) 0.0024(5) 0.0526(13) Uani 1 1 d . . . . .
F16 F 1.4825(5) 0.75120(16) 0.2078(4) 0.0409(10) Uani 1 1 d . . . . .
F17 F 1.5917(5) 0.70095(15) 0.0788(5) 0.0414(11) Uani 1 1 d . . . . .
F13 F 0.6055(5) 0.3628(2) 0.1786(6) 0.0644(17) Uani 1 1 d . . . . .
F14 F 0.7871(6) 0.36044(18) 0.3597(4) 0.0425(11) Uani 1 1 d . . . . .
F15 F 0.8430(7) 0.32985(18) 0.1795(5) 0.0577(14) Uani 1 1 d . . . . .
O3 O 0.9517(5) 0.44143(16) 0.2786(4) 0.0173(8) Uani 1 1 d . . . . .
O4 O 0.7612(5) 0.44677(18) 0.0869(4) 0.0277(10) Uani 1 1 d . . . . .
O1 O 0.9318(4) 0.55148(19) 0.3747(4) 0.0207(8) Uani 1 1 d . . . . .
O2 O 0.7194(5) 0.5710(2) 0.2079(4) 0.0435(15) Uani 1 1 d . . . . .
N1 N 1.1770(5) 0.57982(17) 0.2016(4) 0.0111(8) Uani 1 1 d . . . . .
C8 C 1.1786(6) 0.4246(2) 0.0744(5) 0.0156(10) Uani 1 1 d . . . . .
H8 H 1.114274 0.398941 0.111419 0.019 Uiso 1 1 calc R U . . .
C17 C 0.7625(7) 0.3694(2) 0.2292(6) 0.0236(12) Uani 1 1 d . . . . .
C11 C 1.3670(6) 0.5007(2) -0.0342(5) 0.0152(11) Uani 1 1 d . . . . .
H11 H 1.430226 0.526310 -0.072327 0.018 Uiso 1 1 calc R U . . .
C3 C 1.3539(6) 0.6667(2) 0.1406(5) 0.0139(10) Uani 1 1 d . . . . .
C9 C 1.2718(6) 0.4070(2) -0.0174(6) 0.0164(10) Uani 1 1 d . . . . .
C7 C 1.1801(6) 0.4789(2) 0.1114(5) 0.0114(9) Uani 1 1 d . . . . .
C16 C 0.8256(6) 0.4256(2) 0.1906(6) 0.0174(11) Uani 1 1 d . . . . .
C1 C 1.1651(6) 0.6282(2) 0.2613(5) 0.0148(10) Uani 1 1 d . . . . .
H1 H 1.095141 0.631535 0.323830 0.018 Uiso 1 1 calc R U . . .
C2 C 1.2522(6) 0.6730(2) 0.2336(5) 0.0163(10) Uani 1 1 d . . . . .
H2 H 1.243778 0.707253 0.276076 0.020 Uiso 1 1 calc R U . . .
C4 C 1.3662(6) 0.6173(2) 0.0797(5) 0.0133(10) Uani 1 1 d . . . . .
H4 H 1.436483 0.613036 0.017737 0.016 Uiso 1 1 calc R U . . .
C14 C 0.7895(6) 0.5708(2) 0.3222(6) 0.0174(12) Uani 1 1 d . . . . .
C13 C 1.4514(7) 0.7154(2) 0.1078(6) 0.0213(12) Uani 1 1 d . . . . .
C6 C 1.2769(6) 0.5177(2) 0.0596(5) 0.0131(10) Uani 1 1 d . . . . .
C15 C 0.7102(8) 0.5979(3) 0.4291(8) 0.0370(18) Uani 1 1 d . . . . .
C10 C 1.3634(6) 0.4454(2) -0.0718(5) 0.0166(11) Uani 1 1 d . . . . .
H10 H 1.424793 0.433887 -0.135786 0.020 Uiso 1 1 calc R U . . .
C5 C 1.2735(6) 0.5732(2) 0.1105(5) 0.0126(10) Uani 1 1 d . . . . .
C12 C 1.2742(7) 0.3475(2) -0.0558(6) 0.0219(12) Uani 1 1 d . . . . .
H12A H 1.332198 0.326283 0.021365 0.033 Uiso 1 1 calc R U . . .
H12B H 1.330864 0.343463 -0.130654 0.033 Uiso 1 1 calc R U . . .
H12C H 1.161041 0.334075 -0.083142 0.033 Uiso 1 1 calc R U . . .
F10A F 0.8081(7) 0.6377(3) 0.4995(6) 0.0312(8) Uani 0.654(5) 1 d . . P A 1
F11A F 0.7098(6) 0.5605(3) 0.5372(5) 0.0312(8) Uani 0.654(5) 1 d . . P A 1
F12A F 0.5653(7) 0.6140(3) 0.3954(6) 0.0312(8) Uani 0.654(5) 1 d . . P A 1
F10B F 0.7608(12) 0.6033(5) 0.5336(10) 0.0247(12) Uani 0.346(5) 1 d . . P A 2
F11B F 0.5347(13) 0.5860(5) 0.3935(10) 0.0247(12) Uani 0.346(5) 1 d . . P A 2
F12B F 0.6798(12) 0.6556(4) 0.3622(10) 0.0247(12) Uani 0.346(5) 1 d . . P A 2
Cl1 Cl 0.0618(4) 0.24771(9) 0.6174(3) 0.0793(9) Uani 1 1 d . . . . .
Cl2 Cl 0.2220(3) 0.31652(10) 0.4474(3) 0.0793(9) Uani 1 1 d . . . . .
C35 C 0.1055(14) 0.2588(4) 0.4606(10) 0.073(3) Uani 1 1 d . . . . .
H35A H 0.164647 0.226419 0.436118 0.087 Uiso 1 1 calc R U . . .
H35B H 0.000390 0.261807 0.394133 0.087 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Au2 O7 2.009(4) . ?
Au2 O5 2.113(4) . ?
Au2 N2 2.008(4) . ?
Au2 C24 2.001(5) . ?
F8 C30 1.292(7) . ?
F9 C30 1.328(7) . ?
F7 C30 1.308(7) . ?
F5 C34 1.306(7) . ?
F4 C34 1.292(7) . ?
F6 C34 1.323(8) . ?
O8 C33 1.203(7) . ?
O6 C31 1.191(7) . ?
O7 C33 1.287(6) . ?
O5 C31 1.273(7) . ?
N2 C22 1.363(6) . ?
N2 C18 1.342(7) . ?
C23 C24 1.403(7) . ?
C23 C22 1.446(8) . ?
C23 C28 1.393(7) . ?
C20 C19 1.379(7) . ?
C20 C30 1.505(8) . ?
C20 C21 1.384(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.371(7) . ?
C33 C34 1.534(8) . ?
C24 C25 1.379(7) . ?
C22 C21 1.390(7) . ?
C26 C27 1.384(8) . ?
C26 C25 1.399(7) . ?
C26 C29 1.510(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(7) . ?
C18 H18 0.9500 . ?
C25 H25 0.9500 . ?
C32 C31 1.557(9) . ?
C32 F1A 1.243(9) . ?
C32 F3A 1.393(9) . ?
C32 F2A 1.425(10) . ?
C32 F2B 1.364(12) . ?
C32 F3B 1.076(12) . ?
C32 F1B 1.524(13) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C21 H21 0.9500 . ?
Au1 O3 2.008(4) . ?
Au1 O1 2.114(4) . ?
Au1 N1 2.013(4) . ?
Au1 C7 1.995(5) . ?
F18 C13 1.329(7) . ?
F16 C13 1.326(7) . ?
F17 C13 1.309(7) . ?
F13 C17 1.310(7) . ?
F14 C17 1.319(7) . ?
F15 C17 1.332(7) . ?
O3 C16 1.287(7) . ?
O4 C16 1.196(7) . ?
O1 C14 1.282(6) . ?
O2 C14 1.187(7) . ?
N1 C1 1.341(6) . ?
N1 C5 1.356(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(8) . ?
C8 C7 1.378(7) . ?
C17 C16 1.548(8) . ?
C11 H11 0.9500 . ?
C11 C6 1.393(7) . ?
C11 C10 1.400(7) . ?
C3 C2 1.402(7) . ?
C3 C4 1.370(7) . ?
C3 C13 1.514(7) . ?
C9 C10 1.391(8) . ?
C9 C12 1.505(7) . ?
C7 C6 1.412(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.373(8) . ?
C2 H2 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.395(7) . ?
C14 C15 1.533(9) . ?
C6 C5 1.453(8) . ?
C15 F10A 1.369(9) . ?
C15 F11A 1.431(10) . ?
C15 F12A 1.244(9) . ?
C15 F10B 1.067(12) . ?
C15 F11B 1.457(13) . ?
C15 F12B 1.560(13) . ?
C10 H10 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Cl1 C35 1.730(10) . ?
Cl2 C35 1.729(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?

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
O7 Au2 O5 88.84(16) . . ?
N2 Au2 O7 174.47(18) . . ?
N2 Au2 O5 94.42(17) . . ?
C24 Au2 O7 94.57(19) . . ?
C24 Au2 O5 176.39(19) . . ?
C24 Au2 N2 82.1(2) . . ?
C33 O7 Au2 116.0(4) . . ?
C31 O5 Au2 114.9(3) . . ?
C22 N2 Au2 114.9(3) . . ?
C18 N2 Au2 123.5(4) . . ?
C18 N2 C22 121.6(4) . . ?
C24 C23 C22 116.6(4) . . ?
C28 C23 C24 118.8(5) . . ?
C28 C23 C22 124.6(5) . . ?
C19 C20 C30 119.7(5) . . ?
C19 C20 C21 120.4(5) . . ?
C21 C20 C30 119.9(5) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 C20 119.0(5) . . ?
C18 C19 H19 120.5 . . ?
O8 C33 O7 128.9(5) . . ?
O8 C33 C34 119.6(5) . . ?
O7 C33 C34 111.4(5) . . ?
C23 C24 Au2 112.2(4) . . ?
C25 C24 Au2 126.2(4) . . ?
C25 C24 C23 121.5(5) . . ?
N2 C22 C23 114.2(4) . . ?
N2 C22 C21 119.1(5) . . ?
C21 C22 C23 126.7(5) . . ?
C27 C26 C25 119.4(5) . . ?
C27 C26 C29 120.4(5) . . ?
C25 C26 C29 120.2(5) . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.4(5) . . ?
C28 C27 H27 119.3 . . ?
F5 C34 F6 105.2(6) . . ?
F5 C34 C33 113.1(5) . . ?
F4 C34 F5 107.9(6) . . ?
F4 C34 F6 108.1(6) . . ?
F4 C34 C33 112.8(5) . . ?
F6 C34 C33 109.3(5) . . ?
N2 C18 C19 120.8(5) . . ?
N2 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C24 C25 C26 119.4(5) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
F1A C32 C31 118.4(7) . . ?
F1A C32 F3A 109.0(6) . . ?
F1A C32 F2A 107.5(6) . . ?
F3A C32 C31 110.9(6) . . ?
F3A C32 F2A 99.5(6) . . ?
F2A C32 C31 109.7(5) . . ?
F2B C32 C31 101.1(6) . . ?
F2B C32 F1B 93.9(7) . . ?
F3B C32 C31 123.3(8) . . ?
F3B C32 F2B 122.0(10) . . ?
F3B C32 F1B 107.7(9) . . ?
F1B C32 C31 103.8(6) . . ?
O6 C31 O5 129.7(6) . . ?
O6 C31 C32 118.1(6) . . ?
O5 C31 C32 111.9(5) . . ?
C23 C28 C27 119.4(5) . . ?
C23 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
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 . . ?
F8 C30 F9 107.0(5) . . ?
F8 C30 F7 107.9(6) . . ?
F8 C30 C20 113.9(5) . . ?
F9 C30 C20 111.5(5) . . ?
F7 C30 F9 104.6(6) . . ?
F7 C30 C20 111.5(5) . . ?
C20 C21 C22 119.2(5) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
O3 Au1 O1 88.41(17) . . ?
O3 Au1 N1 174.92(17) . . ?
N1 Au1 O1 94.74(17) . . ?
C7 Au1 O3 94.73(18) . . ?
C7 Au1 O1 176.60(19) . . ?
C7 Au1 N1 82.03(19) . . ?
C16 O3 Au1 115.8(4) . . ?
C14 O1 Au1 115.0(3) . . ?
C1 N1 Au1 123.3(3) . . ?
C1 N1 C5 121.6(4) . . ?
C5 N1 Au1 115.1(3) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.1(5) . . ?
F13 C17 F14 107.9(5) . . ?
F13 C17 F15 107.4(6) . . ?
F13 C17 C16 111.9(5) . . ?
F14 C17 F15 106.0(5) . . ?
F14 C17 C16 114.4(5) . . ?
F15 C17 C16 108.9(5) . . ?
C6 C11 H11 120.3 . . ?
C6 C11 C10 119.3(5) . . ?
C10 C11 H11 120.3 . . ?
C2 C3 C13 119.2(5) . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 C13 119.9(5) . . ?
C8 C9 C12 120.5(5) . . ?
C10 C9 C8 118.9(5) . . ?
C10 C9 C12 120.6(5) . . ?
C8 C7 Au1 126.4(4) . . ?
C8 C7 C6 121.1(5) . . ?
C6 C7 Au1 112.5(4) . . ?
O3 C16 C17 111.0(5) . . ?
O4 C16 O3 129.4(5) . . ?
O4 C16 C17 119.5(5) . . ?
N1 C1 H1 119.4 . . ?
N1 C1 C2 121.1(5) . . ?
C2 C1 H1 119.4 . . ?
C3 C2 H2 121.0 . . ?
C1 C2 C3 118.0(5) . . ?
C1 C2 H2 121.0 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.7(5) . . ?
C5 C4 H4 120.6 . . ?
O1 C14 C15 111.0(5) . . ?
O2 C14 O1 129.1(5) . . ?
O2 C14 C15 119.9(5) . . ?
F18 C13 C3 110.8(5) . . ?
F16 C13 F18 106.0(5) . . ?
F16 C13 C3 112.1(5) . . ?
F17 C13 F18 107.1(5) . . ?
F17 C13 F16 108.0(5) . . ?
F17 C13 C3 112.4(5) . . ?
C11 C6 C7 119.0(5) . . ?
C11 C6 C5 125.1(5) . . ?
C7 C6 C5 115.9(5) . . ?
C14 C15 F12B 97.7(6) . . ?
F10A C15 C14 112.4(5) . . ?
F10A C15 F11A 98.5(6) . . ?
F11A C15 C14 109.8(6) . . ?
F12A C15 C14 118.3(7) . . ?
F12A C15 F10A 110.9(7) . . ?
F12A C15 F11A 104.8(6) . . ?
F10B C15 C14 128.4(8) . . ?
F10B C15 F11B 116.0(9) . . ?
F10B C15 F12B 108.6(9) . . ?
F11B C15 C14 107.0(7) . . ?
F11B C15 F12B 90.6(7) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 C11 121.5(5) . . ?
C9 C10 H10 119.2 . . ?
N1 C5 C4 119.6(5) . . ?
N1 C5 C6 114.3(4) . . ?
C4 C5 C6 125.9(5) . . ?
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 . . ?
Cl1 C35 H35A 108.4 . . ?
Cl1 C35 H35B 108.4 . . ?
Cl2 C35 Cl1 115.3(6) . . ?
Cl2 C35 H35A 108.4 . . ?
Cl2 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?

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
Au2 O7 C33 O8 0.2(8) . . . . ?
Au2 O7 C33 C34 -175.8(3) . . . . ?
Au2 O5 C31 O6 -0.3(9) . . . . ?
Au2 O5 C31 C32 173.8(4) . . . . ?
Au2 N2 C22 C23 0.3(5) . . . . ?
Au2 N2 C22 C21 179.0(4) . . . . ?
Au2 N2 C18 C19 -179.6(4) . . . . ?
Au2 C24 C25 C26 -179.2(4) . . . . ?
O8 C33 C34 F5 140.1(6) . . . . ?
O8 C33 C34 F4 17.3(9) . . . . ?
O8 C33 C34 F6 -103.1(7) . . . . ?
O7 C33 C34 F5 -43.5(7) . . . . ?
O7 C33 C34 F4 -166.3(6) . . . . ?
O7 C33 C34 F6 73.4(7) . . . . ?
N2 C22 C21 C20 0.1(7) . . . . ?
C23 C24 C25 C26 0.9(7) . . . . ?
C23 C22 C21 C20 178.6(5) . . . . ?
C20 C19 C18 N2 1.5(8) . . . . ?
C19 C20 C30 F8 -158.0(6) . . . . ?
C19 C20 C30 F9 -36.9(7) . . . . ?
C19 C20 C30 F7 79.5(7) . . . . ?
C19 C20 C21 C22 -0.2(8) . . . . ?
C24 C23 C22 N2 1.6(6) . . . . ?
C24 C23 C22 C21 -176.9(5) . . . . ?
C24 C23 C28 C27 1.2(7) . . . . ?
C22 N2 C18 C19 -1.6(8) . . . . ?
C22 C23 C24 Au2 -2.7(5) . . . . ?
C22 C23 C24 C25 177.2(5) . . . . ?
C22 C23 C28 C27 -177.5(5) . . . . ?
C26 C27 C28 C23 -0.2(8) . . . . ?
C27 C26 C25 C24 0.1(7) . . . . ?
C18 N2 C22 C23 -177.9(5) . . . . ?
C18 N2 C22 C21 0.8(7) . . . . ?
C25 C26 C27 C28 -0.5(8) . . . . ?
C28 C23 C24 Au2 178.5(4) . . . . ?
C28 C23 C24 C25 -1.6(7) . . . . ?
C28 C23 C22 N2 -179.7(5) . . . . ?
C28 C23 C22 C21 1.8(8) . . . . ?
C29 C26 C27 C28 177.4(5) . . . . ?
C29 C26 C25 C24 -177.8(5) . . . . ?
C30 C20 C19 C18 178.2(5) . . . . ?
C30 C20 C21 C22 -179.0(5) . . . . ?
C21 C20 C19 C18 -0.6(8) . . . . ?
C21 C20 C30 F8 20.8(8) . . . . ?
C21 C20 C30 F9 142.0(6) . . . . ?
C21 C20 C30 F7 -101.6(6) . . . . ?
F1A C32 C31 O6 -8.5(10) . . . . ?
F1A C32 C31 O5 176.6(6) . . . . ?
F3A C32 C31 O6 -135.6(7) . . . . ?
F3A C32 C31 O5 49.5(8) . . . . ?
F2A C32 C31 O6 115.4(7) . . . . ?
F2A C32 C31 O5 -59.5(7) . . . . ?
F2B C32 C31 O6 49.3(9) . . . . ?
F2B C32 C31 O5 -125.6(7) . . . . ?
F3B C32 C31 O6 -169.9(11) . . . . ?
F3B C32 C31 O5 15.2(13) . . . . ?
F1B C32 C31 O6 -47.6(9) . . . . ?
F1B C32 C31 O5 137.6(6) . . . . ?
Au1 O3 C16 O4 0.9(8) . . . . ?
Au1 O3 C16 C17 177.3(3) . . . . ?
Au1 O1 C14 O2 -2.0(8) . . . . ?
Au1 O1 C14 C15 179.5(4) . . . . ?
Au1 N1 C1 C2 179.5(4) . . . . ?
Au1 N1 C5 C4 -178.7(4) . . . . ?
Au1 N1 C5 C6 -2.6(5) . . . . ?
Au1 C7 C6 C11 -177.8(4) . . . . ?
Au1 C7 C6 C5 2.3(6) . . . . ?
F13 C17 C16 O3 153.8(5) . . . . ?
F13 C17 C16 O4 -29.4(8) . . . . ?
F14 C17 C16 O3 30.7(7) . . . . ?
F14 C17 C16 O4 -152.5(6) . . . . ?
F15 C17 C16 O3 -87.7(6) . . . . ?
F15 C17 C16 O4 89.1(7) . . . . ?
O1 C14 C15 F10A 55.5(8) . . . . ?
O1 C14 C15 F11A -53.0(7) . . . . ?
O1 C14 C15 F12A -173.2(7) . . . . ?
O1 C14 C15 F10B 2.9(13) . . . . ?
O1 C14 C15 F11B -143.0(7) . . . . ?
O1 C14 C15 F12B 124.0(6) . . . . ?
O2 C14 C15 F10A -123.1(7) . . . . ?
O2 C14 C15 F11A 128.4(6) . . . . ?
O2 C14 C15 F12A 8.1(10) . . . . ?
O2 C14 C15 F10B -175.7(11) . . . . ?
O2 C14 C15 F11B 38.4(10) . . . . ?
O2 C14 C15 F12B -54.6(8) . . . . ?
N1 C1 C2 C3 0.1(8) . . . . ?
C8 C9 C10 C11 1.5(8) . . . . ?
C8 C7 C6 C11 2.5(7) . . . . ?
C8 C7 C6 C5 -177.5(5) . . . . ?
C11 C6 C5 N1 -179.8(5) . . . . ?
C11 C6 C5 C4 -3.9(8) . . . . ?
C3 C4 C5 N1 -1.6(7) . . . . ?
C3 C4 C5 C6 -177.3(5) . . . . ?
C9 C8 C7 Au1 179.2(4) . . . . ?
C9 C8 C7 C6 -1.1(8) . . . . ?
C7 C8 C9 C10 -0.9(8) . . . . ?
C7 C8 C9 C12 178.5(5) . . . . ?
C7 C6 C5 N1 0.2(6) . . . . ?
C7 C6 C5 C4 176.1(5) . . . . ?
C1 N1 C5 C4 1.6(7) . . . . ?
C1 N1 C5 C6 177.8(5) . . . . ?
C2 C3 C4 C5 0.9(8) . . . . ?
C2 C3 C13 F18 -92.0(6) . . . . ?
C2 C3 C13 F16 26.3(7) . . . . ?
C2 C3 C13 F17 148.2(5) . . . . ?
C4 C3 C2 C1 -0.2(8) . . . . ?
C4 C3 C13 F18 88.2(6) . . . . ?
C4 C3 C13 F16 -153.6(5) . . . . ?
C4 C3 C13 F17 -31.7(8) . . . . ?
C13 C3 C2 C1 179.9(5) . . . . ?
C13 C3 C4 C5 -179.2(5) . . . . ?
C6 C11 C10 C9 0.0(8) . . . . ?
C10 C11 C6 C7 -1.9(7) . . . . ?
C10 C11 C6 C5 178.0(5) . . . . ?
C5 N1 C1 C2 -0.9(8) . . . . ?
C12 C9 C10 C11 -178.0(5) . . . . ?

_olex2_date_sample_data_collection 2021-09-26
_olex2_date_sample_submission    2021-09-24
_olex2_exptl_crystal_mounting_method 
'Frozen on a Mitegen cryoloop using Paretone oil.'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_il_60_tol_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2126097'
_audit_update_record             
;
2021-12-03 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_audit_creation_date             2021-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
inga.schmidtke@smn.uio.no
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H19 Au F3 N O2'
_chemical_formula_sum            'C19 H0.25 Au F3 N O2'
_chemical_formula_weight         528.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0910(5)
_cell_length_b                   14.2888(8)
_cell_length_c                   16.1720(9)
_cell_angle_alpha                65.3080(10)
_cell_angle_beta                 78.6650(10)
_cell_angle_gamma                82.5260(10)
_cell_volume                     1868.71(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9711
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.743
_shelx_estimated_absorpt_T_min   0.315
_exptl_absorpt_coefficient_mu    7.911
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1158 before and 0.0491 after correction.
The Ratio of minimum to maximum transmission is 0.7113.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             973
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            57965
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.454
_diffrn_reflns_theta_min         1.571
_diffrn_ambient_temperature      100.0
_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 1.000
_diffrn_measured_fraction_theta_max 0.999
_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_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6645
_reflns_number_total             7705
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.215
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.296
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7705
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0218
_refine_ls_restrained_S_all      1.178
_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)+(0.0327P)²+2.3058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0679
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C00N(H00N), C00Q(H00Q), C01B(H01C), C01D(H01Y)
2.b Secondary CH2 refined with riding coordinates:
 C012(H01A,H01B), C019(H01S,H01T)
2.c Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00M(H00M), C00S(H00S), C00U(H00U), C00V(H00V), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C013(H013), C015(H015), C01A(H01U)
2.d Idealised Me refined as rotating group:
 C014(H01M,H01N,H01O), C017(H01P,H01Q,H01R), C01C(H01V,H01W,H01X), C01E(H01D,
 H01E,H01F), C01F(H01G,H01H,H01I), C01G(H01J,H01K,H01L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Au01 Au 0.72279(2) 0.52081(2) 0.14600(2) 0.02413(6) Uani 1 1 d . . . . .
Au02 Au -0.21853(2) 0.50245(2) 0.34311(2) 0.02592(6) Uani 1 1 d . . . . .
O003 O 0.6219(4) 0.6686(2) 0.1246(2) 0.0338(7) Uani 1 1 d . . . . .
O004 O -0.1264(4) 0.6461(2) 0.2562(2) 0.0341(7) Uani 1 1 d . . . . .
F005 F 0.5980(4) 0.8825(3) 0.0515(3) 0.0717(11) Uani 1 1 d . . . . .
F006 F 0.3871(4) 0.8158(3) 0.1071(3) 0.0774(12) Uani 1 1 d . . . . .
O007 O 0.5850(3) 0.6987(2) -0.0175(2) 0.0321(7) Uani 1 1 d . . . . .
F008 F 0.0799(4) 0.7905(3) 0.1697(3) 0.0805(13) Uani 1 1 d . . . . .
F009 F 0.4564(5) 0.8815(3) -0.0366(3) 0.0797(12) Uani 1 1 d . . . . .
F00A F 0.0231(5) 0.8483(3) 0.2700(3) 0.0830(13) Uani 1 1 d . . . . .
N00B N -0.4515(4) 0.5523(3) 0.3579(2) 0.0267(8) Uani 1 1 d . . . . .
O00C O -0.1232(4) 0.6828(3) 0.3777(2) 0.0376(8) Uani 1 1 d . . . . .
N00D N 0.9517(4) 0.5618(3) 0.0982(2) 0.0236(8) Uani 1 1 d . . . . .
C00E C 0.5778(5) 0.7216(3) 0.0474(3) 0.0269(9) Uani 1 1 d . . . . .
C00F C 1.0483(5) 0.4788(3) 0.1027(3) 0.0222(9) Uani 1 1 d . . . . .
C00G C 1.0469(5) 0.2833(3) 0.1571(3) 0.0230(9) Uani 1 1 d . . . . .
H00G H 1.152714 0.277418 0.139954 0.028 Uiso 1 1 calc R U . . .
C00H C -0.1015(5) 0.7010(4) 0.2957(3) 0.0295(10) Uani 1 1 d . . . . .
C00I C -0.4332(5) 0.1860(3) 0.5336(3) 0.0290(10) Uani 1 1 d . . . . .
C00J C 0.9759(5) 0.3798(3) 0.1426(3) 0.0205(8) Uani 1 1 d . . . . .
C00K C 0.5043(5) 0.8270(4) 0.0417(3) 0.0368(11) Uani 1 1 d . . . . .
C00L C 0.8202(5) 0.3839(3) 0.1703(3) 0.0228(9) Uani 1 1 d . . . . .
C00M C -0.6932(5) 0.4910(4) 0.4347(3) 0.0299(10) Uani 1 1 d . . . . .
H00M H -0.755506 0.436060 0.474521 0.036 Uiso 1 1 calc R U . . .
C00N C 1.0399(5) 0.0893(3) 0.2154(3) 0.0340(11) Uani 1 1 d . . . . .
H00N H 0.959461 0.042223 0.225861 0.041 Uiso 1 1 calc R U . . .
C00O C 0.9647(5) 0.1950(3) 0.1966(3) 0.0264(9) Uani 1 1 d . . . . .
C00P C -0.5408(5) 0.4726(4) 0.4156(3) 0.0264(9) Uani 1 1 d . . . . .
C00Q C -0.5010(5) 0.0836(4) 0.5988(3) 0.0354(11) Uani 1 1 d . . . . .
H00Q H -0.423301 0.027704 0.597194 0.042 Uiso 1 1 calc R U . . .
F00R F -0.1311(4) 0.8667(3) 0.1819(3) 0.1121(19) Uani 1 1 d . . . . .
C00S C 1.1556(5) 0.6722(3) 0.0330(3) 0.0316(10) Uani 1 1 d . . . . .
H00S H 1.190777 0.739702 0.009055 0.038 Uiso 1 1 calc R U . . .
C00T C -0.4590(5) 0.3710(3) 0.4510(3) 0.0243(9) Uani 1 1 d . . . . .
C00U C -0.5121(5) 0.6478(4) 0.3197(3) 0.0319(10) Uani 1 1 d . . . . .
H00U H -0.448649 0.702003 0.279573 0.038 Uiso 1 1 calc R U . . .
C00V C -0.2797(5) 0.1889(4) 0.4999(3) 0.0309(10) Uani 1 1 d . . . . .
H00V H -0.219429 0.126253 0.516362 0.037 Uiso 1 1 calc R U . . .
C00W C -0.0348(6) 0.8034(4) 0.2278(4) 0.0401(12) Uani 1 1 d . . . . .
C00X C 1.0047(5) 0.6558(3) 0.0644(3) 0.0273(9) Uani 1 1 d . . . . .
H00X H 0.936569 0.712916 0.061801 0.033 Uiso 1 1 calc R U . . .
C00Y C 0.8094(5) 0.2044(3) 0.2223(3) 0.0315(10) Uani 1 1 d . . . . .
H00Y H 0.753260 0.144295 0.249172 0.038 Uiso 1 1 calc R U . . .
C00Z C -0.5225(5) 0.2771(3) 0.5087(3) 0.0258(9) Uani 1 1 d . . . . .
H00Z H -0.627319 0.275432 0.531062 0.031 Uiso 1 1 calc R U . . .
C010 C 1.1999(5) 0.4917(3) 0.0720(3) 0.0254(9) Uani 1 1 d . . . . .
H010 H 1.266823 0.433922 0.074737 0.031 Uiso 1 1 calc R U . . .
C011 C 0.7359(5) 0.2987(3) 0.2095(3) 0.0308(10) Uani 1 1 d . . . . .
C012 C 0.5342(5) 0.4368(3) 0.1932(3) 0.0306(10) Uani 1 1 d . . . . .
H01A H 0.463917 0.460916 0.236277 0.037 Uiso 1 1 calc R U . . .
H01B H 0.483346 0.448972 0.140558 0.037 Uiso 1 1 calc R U . . .
C013 C 1.2540(5) 0.5895(3) 0.0371(3) 0.0302(10) Uani 1 1 d . . . . .
H013 H 1.358374 0.599202 0.016098 0.036 Uiso 1 1 calc R U . . .
C014 C -0.6385(6) 0.0651(4) 0.5682(4) 0.0465(13) Uani 1 1 d . . . . .
H01M H -0.721704 0.112942 0.576725 0.070 Uiso 1 1 calc R U . . .
H01N H -0.667402 -0.006005 0.605308 0.070 Uiso 1 1 calc R U . . .
H01O H -0.615014 0.076624 0.503048 0.070 Uiso 1 1 calc R U . . .
C015 C -0.6642(6) 0.6700(4) 0.3367(3) 0.0371(11) Uani 1 1 d . . . . .
H015 H -0.705604 0.738320 0.308669 0.044 Uiso 1 1 calc R U . . .
C016 C -0.2124(5) 0.2812(3) 0.4427(3) 0.0291(10) Uani 1 1 d . . . . .
C017 C -0.5351(7) 0.0750(4) 0.6973(3) 0.0497(14) Uani 1 1 d . . . . .
H01P H -0.443024 0.083299 0.715967 0.075 Uiso 1 1 calc R U . . .
H01Q H -0.573494 0.007170 0.738162 0.075 Uiso 1 1 calc R U . . .
H01R H -0.610768 0.129031 0.701434 0.075 Uiso 1 1 calc R U . . .
C018 C -0.3049(5) 0.3692(3) 0.4206(3) 0.0243(9) Uani 1 1 d . . . . .
C019 C -0.0225(5) 0.4128(4) 0.3608(3) 0.0315(10) Uani 1 1 d . . . . .
H01S H 0.047171 0.434669 0.301559 0.038 Uiso 1 1 calc R U . . .
H01T H 0.025733 0.423076 0.406016 0.038 Uiso 1 1 calc R U . . .
C01A C -0.7551(5) 0.5909(4) 0.3953(3) 0.0346(11) Uani 1 1 d . . . . .
H01U H -0.860165 0.604561 0.408811 0.042 Uiso 1 1 calc R U . . .
C01B C 0.5709(6) 0.3219(4) 0.2422(5) 0.0520(15) Uani 1 1 d . . . . .
H01C H 0.567430 0.310561 0.307870 0.062 Uiso 1 1 calc R U . . .
C01C C 0.0634(6) 0.2279(4) 0.4513(4) 0.0477(13) Uani 1 1 d . . . . .
H01V H 0.054214 0.237750 0.508630 0.072 Uiso 1 1 calc R U . . .
H01W H 0.164485 0.244308 0.416333 0.072 Uiso 1 1 calc R U . . .
H01X H 0.046173 0.155994 0.465979 0.072 Uiso 1 1 calc R U . . .
C01D C -0.0502(5) 0.2974(4) 0.3951(4) 0.0411(12) Uani 1 1 d . . . . .
H01Y H -0.040706 0.282330 0.339192 0.049 Uiso 1 1 calc R U . . .
C01E C 0.4629(6) 0.2524(4) 0.2463(5) 0.0542(15) Uani 1 1 d . . . . .
H01D H 0.466971 0.253629 0.184878 0.081 Uiso 1 1 calc R U . . .
H01E H 0.361522 0.274663 0.267727 0.081 Uiso 1 1 calc R U . . .
H01F H 0.487497 0.182065 0.289237 0.081 Uiso 1 1 calc R U . . .
C01F C 1.1053(10) 0.0500(5) 0.3053(6) 0.095(3) Uani 1 1 d . . . . .
H01G H 1.194061 0.087887 0.295282 0.143 Uiso 1 1 calc R U . . .
H01H H 1.133904 -0.023772 0.324749 0.143 Uiso 1 1 calc R U . . .
H01I H 1.029675 0.060594 0.353337 0.143 Uiso 1 1 calc R U . . .
C01G C 1.1519(10) 0.0837(5) 0.1387(5) 0.114(4) Uani 1 1 d . . . . .
H01J H 1.102035 0.097253 0.086019 0.171 Uiso 1 1 calc R U . . .
H01K H 1.202354 0.014768 0.157771 0.171 Uiso 1 1 calc R U . . .
H01L H 1.226166 0.135376 0.121077 0.171 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Au01 Au02 3.2323(3) 1_655 ?
Au01 O003 2.105(3) . ?
Au01 N00D 2.139(4) . ?
Au01 C00L 1.952(4) . ?
Au01 C012 2.054(4) . ?
Au02 O004 2.113(3) . ?
Au02 N00B 2.145(4) . ?
Au02 C018 1.955(4) . ?
Au02 C019 2.050(4) . ?
O003 C00E 1.273(5) . ?
O004 C00H 1.264(5) . ?
F005 C00K 1.310(6) . ?
F006 C00K 1.319(6) . ?
O007 C00E 1.211(5) . ?
F008 C00W 1.309(6) . ?
F009 C00K 1.305(6) . ?
F00A C00W 1.322(6) . ?
N00B C00P 1.372(6) . ?
N00B C00U 1.334(6) . ?
O00C C00H 1.220(5) . ?
N00D C00F 1.367(5) . ?
N00D C00X 1.335(5) . ?
C00E C00K 1.539(6) . ?
C00F C00J 1.471(5) . ?
C00F C010 1.378(6) . ?
C00G H00G 0.9500 . ?
C00G C00J 1.389(6) . ?
C00G C00O 1.394(6) . ?
C00H C00W 1.530(6) . ?
C00I C00Q 1.524(6) . ?
C00I C00V 1.395(6) . ?
C00I C00Z 1.389(6) . ?
C00J C00L 1.400(6) . ?
C00L C011 1.371(6) . ?
C00M H00M 0.9500 . ?
C00M C00P 1.374(6) . ?
C00M C01A 1.389(7) . ?
C00N H00N 1.0000 . ?
C00N C00O 1.507(6) . ?
C00N C01F 1.534(8) . ?
C00N C01G 1.465(8) . ?
C00O C00Y 1.396(6) . ?
C00P C00T 1.476(6) . ?
C00Q H00Q 1.0000 . ?
C00Q C014 1.521(7) . ?
C00Q C017 1.518(7) . ?
F00R C00W 1.275(6) . ?
C00S H00S 0.9500 . ?
C00S C00X 1.380(6) . ?
C00S C013 1.373(7) . ?
C00T C00Z 1.396(6) . ?
C00T C018 1.391(6) . ?
C00U H00U 0.9500 . ?
C00U C015 1.378(7) . ?
C00V H00V 0.9500 . ?
C00V C016 1.392(6) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C011 1.375(6) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C013 1.388(6) . ?
C011 C01B 1.531(7) . ?
C012 H01A 0.9900 . ?
C012 H01B 0.9900 . ?
C012 C01B 1.520(7) . ?
C013 H013 0.9500 . ?
C014 H01M 0.9800 . ?
C014 H01N 0.9800 . ?
C014 H01O 0.9800 . ?
C015 H015 0.9500 . ?
C015 C01A 1.378(7) . ?
C016 C018 1.372(6) . ?
C016 C01D 1.521(6) . ?
C017 H01P 0.9800 . ?
C017 H01Q 0.9800 . ?
C017 H01R 0.9800 . ?
C019 H01S 0.9900 . ?
C019 H01T 0.9900 . ?
C019 C01D 1.542(7) . ?
C01A H01U 0.9500 . ?
C01B H01C 1.0000 . ?
C01B C01E 1.459(7) . ?
C01C H01V 0.9800 . ?
C01C H01W 0.9800 . ?
C01C H01X 0.9800 . ?
C01C C01D 1.493(7) . ?
C01D H01Y 1.0000 . ?
C01E H01D 0.9800 . ?
C01E H01E 0.9800 . ?
C01E H01F 0.9800 . ?
C01F H01G 0.9800 . ?
C01F H01H 0.9800 . ?
C01F H01I 0.9800 . ?
C01G H01J 0.9800 . ?
C01G H01K 0.9800 . ?
C01G H01L 0.9800 . ?

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
O003 Au01 Au02 87.74(8) . 1_655 ?
O003 Au01 N00D 98.56(13) . . ?
N00D Au01 Au02 85.43(9) . 1_655 ?
C00L Au01 Au02 89.84(12) . 1_655 ?
C00L Au01 O003 177.49(14) . . ?
C00L Au01 N00D 80.58(15) . . ?
C00L Au01 C012 81.27(17) . . ?
C012 Au01 Au02 97.49(13) . 1_655 ?
C012 Au01 O003 99.69(16) . . ?
C012 Au01 N00D 161.61(16) . . ?
O004 Au02 Au01 79.93(8) . 1_455 ?
O004 Au02 N00B 99.19(13) . . ?
N00B Au02 Au01 83.27(9) . 1_455 ?
C018 Au02 Au01 98.52(12) . 1_455 ?
C018 Au02 O004 178.45(14) . . ?
C018 Au02 N00B 80.65(16) . . ?
C018 Au02 C019 81.61(18) . . ?
C019 Au02 Au01 102.73(13) . 1_455 ?
C019 Au02 O004 98.64(16) . . ?
C019 Au02 N00B 161.94(16) . . ?
C00E O003 Au01 117.6(3) . . ?
C00H O004 Au02 116.2(3) . . ?
C00P N00B Au02 112.1(3) . . ?
C00U N00B Au02 127.7(3) . . ?
C00U N00B C00P 120.3(4) . . ?
C00F N00D Au01 112.5(3) . . ?
C00X N00D Au01 127.7(3) . . ?
C00X N00D C00F 119.7(4) . . ?
O003 C00E C00K 112.0(4) . . ?
O007 C00E O003 128.7(4) . . ?
O007 C00E C00K 119.2(4) . . ?
N00D C00F C00J 114.3(4) . . ?
N00D C00F C010 120.3(4) . . ?
C010 C00F C00J 125.4(4) . . ?
C00J C00G H00G 119.6 . . ?
C00J C00G C00O 120.7(4) . . ?
C00O C00G H00G 119.6 . . ?
O004 C00H C00W 112.7(4) . . ?
O00C C00H O004 129.0(4) . . ?
O00C C00H C00W 118.3(4) . . ?
C00V C00I C00Q 119.8(4) . . ?
C00Z C00I C00Q 120.6(4) . . ?
C00Z C00I C00V 119.5(4) . . ?
C00G C00J C00F 126.6(4) . . ?
C00G C00J C00L 117.3(4) . . ?
C00L C00J C00F 116.1(4) . . ?
F005 C00K F006 107.2(5) . . ?
F005 C00K C00E 111.6(4) . . ?
F006 C00K C00E 111.1(4) . . ?
F009 C00K F005 107.2(4) . . ?
F009 C00K F006 106.8(4) . . ?
F009 C00K C00E 112.7(4) . . ?
C00J C00L Au01 116.4(3) . . ?
C011 C00L Au01 120.1(3) . . ?
C011 C00L C00J 123.5(4) . . ?
C00P C00M H00M 120.3 . . ?
C00P C00M C01A 119.4(5) . . ?
C01A C00M H00M 120.3 . . ?
C00O C00N H00N 106.9 . . ?
C00O C00N C01F 109.6(4) . . ?
C01F C00N H00N 106.9 . . ?
C01G C00N H00N 106.9 . . ?
C01G C00N C00O 114.0(4) . . ?
C01G C00N C01F 112.1(6) . . ?
C00G C00O C00N 121.6(4) . . ?
C00G C00O C00Y 119.2(4) . . ?
C00Y C00O C00N 119.2(4) . . ?
N00B C00P C00M 120.0(4) . . ?
N00B C00P C00T 114.3(4) . . ?
C00M C00P C00T 125.7(4) . . ?
C00I C00Q H00Q 107.2 . . ?
C014 C00Q C00I 112.3(4) . . ?
C014 C00Q H00Q 107.2 . . ?
C017 C00Q C00I 111.1(4) . . ?
C017 C00Q H00Q 107.2 . . ?
C017 C00Q C014 111.5(4) . . ?
C00X C00S H00S 120.5 . . ?
C013 C00S H00S 120.5 . . ?
C013 C00S C00X 119.0(4) . . ?
C00Z C00T C00P 126.2(4) . . ?
C018 C00T C00P 116.3(4) . . ?
C018 C00T C00Z 117.5(4) . . ?
N00B C00U H00U 119.1 . . ?
N00B C00U C015 121.8(5) . . ?
C015 C00U H00U 119.1 . . ?
C00I C00V H00V 119.2 . . ?
C016 C00V C00I 121.7(4) . . ?
C016 C00V H00V 119.2 . . ?
F008 C00W F00A 103.2(4) . . ?
F008 C00W C00H 112.0(4) . . ?
F00A C00W C00H 111.7(4) . . ?
F00R C00W F008 108.4(5) . . ?
F00R C00W F00A 108.5(5) . . ?
F00R C00W C00H 112.4(4) . . ?
N00D C00X C00S 121.9(4) . . ?
N00D C00X H00X 119.0 . . ?
C00S C00X H00X 119.0 . . ?
C00O C00Y H00Y 119.2 . . ?
C011 C00Y C00O 121.6(4) . . ?
C011 C00Y H00Y 119.2 . . ?
C00I C00Z C00T 120.4(4) . . ?
C00I C00Z H00Z 119.8 . . ?
C00T C00Z H00Z 119.8 . . ?
C00F C010 H010 120.2 . . ?
C00F C010 C013 119.6(4) . . ?
C013 C010 H010 120.2 . . ?
C00L C011 C00Y 117.7(4) . . ?
C00L C011 C01B 113.5(4) . . ?
C00Y C011 C01B 128.4(4) . . ?
Au01 C012 H01A 109.2 . . ?
Au01 C012 H01B 109.2 . . ?
H01A C012 H01B 107.9 . . ?
C01B C012 Au01 112.2(3) . . ?
C01B C012 H01A 109.2 . . ?
C01B C012 H01B 109.2 . . ?
C00S C013 C010 119.5(4) . . ?
C00S C013 H013 120.3 . . ?
C010 C013 H013 120.3 . . ?
C00Q C014 H01M 109.5 . . ?
C00Q C014 H01N 109.5 . . ?
C00Q C014 H01O 109.5 . . ?
H01M C014 H01N 109.5 . . ?
H01M C014 H01O 109.5 . . ?
H01N C014 H01O 109.5 . . ?
C00U C015 H015 120.7 . . ?
C00U C015 C01A 118.6(4) . . ?
C01A C015 H015 120.7 . . ?
C00V C016 C01D 128.4(4) . . ?
C018 C016 C00V 116.7(4) . . ?
C018 C016 C01D 114.7(4) . . ?
C00Q C017 H01P 109.5 . . ?
C00Q C017 H01Q 109.5 . . ?
C00Q C017 H01R 109.5 . . ?
H01P C017 H01Q 109.5 . . ?
H01P C017 H01R 109.5 . . ?
H01Q C017 H01R 109.5 . . ?
C00T C018 Au02 116.5(3) . . ?
C016 C018 Au02 119.3(3) . . ?
C016 C018 C00T 124.3(4) . . ?
Au02 C019 H01S 109.3 . . ?
Au02 C019 H01T 109.3 . . ?
H01S C019 H01T 107.9 . . ?
C01D C019 Au02 111.7(3) . . ?
C01D C019 H01S 109.3 . . ?
C01D C019 H01T 109.3 . . ?
C00M C01A H01U 120.0 . . ?
C015 C01A C00M 120.0(5) . . ?
C015 C01A H01U 120.0 . . ?
C011 C01B H01C 104.4 . . ?
C012 C01B C011 108.6(4) . . ?
C012 C01B H01C 104.4 . . ?
C01E C01B C011 116.6(5) . . ?
C01E C01B C012 116.8(5) . . ?
C01E C01B H01C 104.4 . . ?
H01V C01C H01W 109.5 . . ?
H01V C01C H01X 109.5 . . ?
H01W C01C H01X 109.5 . . ?
C01D C01C H01V 109.5 . . ?
C01D C01C H01W 109.5 . . ?
C01D C01C H01X 109.5 . . ?
C016 C01D C019 107.9(4) . . ?
C016 C01D H01Y 106.9 . . ?
C019 C01D H01Y 106.9 . . ?
C01C C01D C016 114.7(4) . . ?
C01C C01D C019 113.1(4) . . ?
C01C C01D H01Y 106.9 . . ?
C01B C01E H01D 109.5 . . ?
C01B C01E H01E 109.5 . . ?
C01B C01E H01F 109.5 . . ?
H01D C01E H01E 109.5 . . ?
H01D C01E H01F 109.5 . . ?
H01E C01E H01F 109.5 . . ?
C00N C01F H01G 109.5 . . ?
C00N C01F H01H 109.5 . . ?
C00N C01F H01I 109.5 . . ?
H01G C01F H01H 109.5 . . ?
H01G C01F H01I 109.5 . . ?
H01H C01F H01I 109.5 . . ?
C00N C01G H01J 109.5 . . ?
C00N C01G H01K 109.5 . . ?
C00N C01G H01L 109.5 . . ?
H01J C01G H01K 109.5 . . ?
H01J C01G H01L 109.5 . . ?
H01K C01G H01L 109.5 . . ?

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
Au01 O003 C00E O007 0.4(6) . . . . ?
Au01 O003 C00E C00K 179.1(3) . . . . ?
Au01 N00D C00F C00J -2.5(4) . . . . ?
Au01 N00D C00F C010 178.0(3) . . . . ?
Au01 N00D C00X C00S -177.9(3) . . . . ?
Au01 C00L C011 C00Y 177.8(3) . . . . ?
Au01 C00L C011 C01B -7.9(6) . . . . ?
Au01 C012 C01B C011 -22.2(6) . . . . ?
Au01 C012 C01B C01E -156.5(4) . . . . ?
Au02 O004 C00H O00C 0.0(6) . . . . ?
Au02 O004 C00H C00W 180.0(3) . . . . ?
Au02 N00B C00P C00M 178.5(3) . . . . ?
Au02 N00B C00P C00T -2.5(4) . . . . ?
Au02 N00B C00U C015 -178.4(3) . . . . ?
Au02 C019 C01D C016 -23.6(5) . . . . ?
Au02 C019 C01D C01C -151.6(4) . . . . ?
O003 C00E C00K F005 60.3(5) . . . . ?
O003 C00E C00K F006 -59.3(6) . . . . ?
O003 C00E C00K F009 -179.0(4) . . . . ?
O004 C00H C00W F008 -49.7(6) . . . . ?
O004 C00H C00W F00A -165.0(4) . . . . ?
O004 C00H C00W F00R 72.7(6) . . . . ?
O007 C00E C00K F005 -120.7(5) . . . . ?
O007 C00E C00K F006 119.7(5) . . . . ?
O007 C00E C00K F009 -0.1(6) . . . . ?
N00B C00P C00T C00Z -178.3(4) . . . . ?
N00B C00P C00T C018 -0.8(5) . . . . ?
N00B C00U C015 C01A 0.3(7) . . . . ?
O00C C00H C00W F008 130.2(5) . . . . ?
O00C C00H C00W F00A 14.9(6) . . . . ?
O00C C00H C00W F00R -107.4(6) . . . . ?
N00D C00F C00J C00G -178.6(4) . . . . ?
N00D C00F C00J C00L 0.0(5) . . . . ?
N00D C00F C010 C013 0.5(6) . . . . ?
C00F N00D C00X C00S 0.2(6) . . . . ?
C00F C00J C00L Au01 2.9(5) . . . . ?
C00F C00J C00L C011 -179.3(4) . . . . ?
C00F C010 C013 C00S -0.4(6) . . . . ?
C00G C00J C00L Au01 -178.4(3) . . . . ?
C00G C00J C00L C011 -0.6(6) . . . . ?
C00G C00O C00Y C011 0.0(7) . . . . ?
C00I C00V C016 C018 -0.5(6) . . . . ?
C00I C00V C016 C01D -175.6(5) . . . . ?
C00J C00F C010 C013 -178.9(4) . . . . ?
C00J C00G C00O C00N -178.2(4) . . . . ?
C00J C00G C00O C00Y -0.5(6) . . . . ?
C00J C00L C011 C00Y 0.1(7) . . . . ?
C00J C00L C011 C01B 174.4(4) . . . . ?
C00L C011 C01B C012 19.4(6) . . . . ?
C00L C011 C01B C01E 153.9(5) . . . . ?
C00M C00P C00T C00Z 0.6(7) . . . . ?
C00M C00P C00T C018 178.0(4) . . . . ?
C00N C00O C00Y C011 177.8(4) . . . . ?
C00O C00G C00J C00F 179.4(4) . . . . ?
C00O C00G C00J C00L 0.8(6) . . . . ?
C00O C00Y C011 C00L 0.2(7) . . . . ?
C00O C00Y C011 C01B -173.1(5) . . . . ?
C00P N00B C00U C015 0.3(6) . . . . ?
C00P C00M C01A C015 0.9(7) . . . . ?
C00P C00T C00Z C00I 177.0(4) . . . . ?
C00P C00T C018 Au02 4.2(5) . . . . ?
C00P C00T C018 C016 -176.8(4) . . . . ?
C00Q C00I C00V C016 -177.8(4) . . . . ?
C00Q C00I C00Z C00T 178.3(4) . . . . ?
C00U N00B C00P C00M -0.4(6) . . . . ?
C00U N00B C00P C00T 178.6(4) . . . . ?
C00U C015 C01A C00M -0.9(7) . . . . ?
C00V C00I C00Q C014 -129.9(5) . . . . ?
C00V C00I C00Q C017 104.4(5) . . . . ?
C00V C00I C00Z C00T -0.5(6) . . . . ?
C00V C016 C018 Au02 178.5(3) . . . . ?
C00V C016 C018 C00T -0.5(6) . . . . ?
C00V C016 C01D C019 -165.7(4) . . . . ?
C00V C016 C01D C01C -38.6(7) . . . . ?
C00X N00D C00F C00J 179.1(3) . . . . ?
C00X N00D C00F C010 -0.4(6) . . . . ?
C00X C00S C013 C010 0.3(6) . . . . ?
C00Y C011 C01B C012 -167.1(5) . . . . ?
C00Y C011 C01B C01E -32.6(9) . . . . ?
C00Z C00I C00Q C014 51.3(6) . . . . ?
C00Z C00I C00Q C017 -74.4(6) . . . . ?
C00Z C00I C00V C016 1.0(7) . . . . ?
C00Z C00T C018 Au02 -178.1(3) . . . . ?
C00Z C00T C018 C016 0.9(6) . . . . ?
C010 C00F C00J C00G 0.8(6) . . . . ?
C010 C00F C00J C00L 179.4(4) . . . . ?
C013 C00S C00X N00D -0.2(6) . . . . ?
C018 C00T C00Z C00I -0.4(6) . . . . ?
C018 C016 C01D C019 19.1(6) . . . . ?
C018 C016 C01D C01C 146.2(5) . . . . ?
C01A C00M C00P N00B -0.2(6) . . . . ?
C01A C00M C00P C00T -179.0(4) . . . . ?
C01D C016 C018 Au02 -5.7(5) . . . . ?
C01D C016 C018 C00T 175.3(4) . . . . ?
C01F C00N C00O C00G 80.6(6) . . . . ?
C01F C00N C00O C00Y -97.1(6) . . . . ?
C01G C00N C00O C00G -45.9(7) . . . . ?
C01G C00N C00O C00Y 136.4(6) . . . . ?

_olex2_date_sample_data_collection 2021-08-25
_olex2_date_sample_submission    2021-08-10
_olex2_exptl_crystal_mounting_method 
'Frozen on a Mitegen cryoloop using Paretone oil.'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_il183_freezer_a
_database_code_depnum_ccdc_archive 'CCDC 2126159'
_audit_update_record             
;
2021-12-03 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_audit_creation_date             2021-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
inga.schmidtke@smn.uio.no
david.wragg@smn.uio.no
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   12.9432(7)
_cell_length_b                   24.5659(13)
_cell_length_c                   12.8760(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.7690(10)
_cell_angle_gamma                90
_cell_volume                     4085.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    99.90
_cell_measurement_theta_max      30.14
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.106
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10781
_reflns_number_total             12987
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.303
_refine_diff_density_min         -1.977
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.068
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

