# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1908107'
loop_
_audit_author_name
_audit_author_address
'Marconi N. Penas-Defrutos'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2019-05-16 deposited with the CCDC.	2019-06-19 downloaded from the CCDC.
;
_audit_creation_date             2019-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H4 Au Cl2 F3 N2'
_chemical_formula_sum            'C12 H4 Au Cl2 F3 N2'
_chemical_formula_weight         501.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H4 Au Cl2 F3 N2'
_chemical_oxdiff_usercomment     colourless
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Au Au -2.0133 8.8022 '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                   10.0232(5)
_cell_length_b                   11.4385(6)
_cell_length_c                   13.5702(7)
_cell_angle_alpha                71.133(5)
_cell_angle_beta                 87.315(4)
_cell_angle_gamma                66.146(5)
_cell_volume                     1340.13(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3836
_cell_measurement_temperature    294
_cell_measurement_theta_max      27.9530
_cell_measurement_theta_min      3.6300
_shelx_estimated_absorpt_T_max   0.298
_shelx_estimated_absorpt_T_min   0.164
_exptl_absorpt_coefficient_mu    11.399
_exptl_absorpt_correction_T_max  0.339
_exptl_absorpt_correction_T_min  0.186
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             920
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 0 -10 0.0758
-12 -1 9 0.0608
-1 13 12 0.0756
1 -13 -12 0.0756
-9 -9 -15 0.0707
9 9 15 0.0707
1 1 -17 0.0909
-4 -11 9 0.0706

_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.14
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
12.0000 0.0000 -10.0000 -0.3521 -0.9683 -0.1278
-12.0000 -1.0000 9.0000 0.3469 0.9377 0.0597
-1.0000 13.0000 12.0000 0.1663 0.4065 0.8749
1.0000 -13.0000 -12.0000 -0.1663 -0.4065 -0.8749
-9.0000 -9.0000 -15.0000 0.7296 -0.0747 -0.6667
9.0000 9.0000 15.0000 -0.7296 0.0747 0.6667
1.0000 1.0000 -17.0000 0.6271 -0.7188 -0.1334
-4.0000 -11.0000 9.0000 -0.5719 0.6358 -0.5207

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10395
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.544
_diffrn_reflns_theta_min         3.551
_diffrn_ambient_temperature      294
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  60.00   1.00    8.16    --  -10.64  57.00-120.00   93
  2  ω    -80.00  17.00   1.00    8.16    --  -10.64 -57.00  90.00   97
  3  ω    -13.00  78.00   1.00    8.16    --   12.20  77.00   0.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0609562000
_diffrn_orient_matrix_UB_12      0.0431182000
_diffrn_orient_matrix_UB_13      -0.0379362000
_diffrn_orient_matrix_UB_21      -0.0482301000
_diffrn_orient_matrix_UB_22      -0.0083960000
_diffrn_orient_matrix_UB_23      0.0389526000
_diffrn_orient_matrix_UB_31      -0.0013847000
_diffrn_orient_matrix_UB_32      0.0569344000
_diffrn_orient_matrix_UB_33      0.0111171000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4421
_reflns_number_total             6239
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.096
_refine_diff_density_min         -1.791
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.029
_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)+(0.0331P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1114
_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:
 C4B(H4B), C7B(H7B), C3B(H3B), C6B(H6B), C4A(H4A), C3A(H3A), C7A(H7A), C6A(H6A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Au1A Au 0.30958(4) 0.44283(3) 0.89246(3) 0.05221(12) Uani 1 1 d . . . . .
Au1B Au 0.17252(4) -0.10939(3) 0.53975(3) 0.05850(13) Uani 1 1 d . . . . .
Cl5B Cl -0.0642(3) -0.2906(2) 0.92496(17) 0.0622(6) Uani 1 1 d . . . . .
Cl5A Cl 0.4532(3) 0.3669(3) 0.5040(2) 0.0772(7) Uani 1 1 d . . . . .
Cl3B Cl -0.0806(3) -0.4885(2) 0.61974(19) 0.0718(7) Uani 1 1 d . . . . .
Cl3A Cl 0.1591(3) 0.0932(2) 0.7407(2) 0.0739(7) Uani 1 1 d . . . . .
F16B F 0.0855(6) -0.1459(5) 0.7776(4) 0.0685(14) Uani 1 1 d . . . . .
F16A F 0.4242(6) 0.4766(4) 0.6719(4) 0.0617(13) Uani 1 1 d . . . . .
F12B F 0.0647(6) -0.3157(5) 0.5083(4) 0.0731(15) Uani 1 1 d . . . . .
F14A F 0.3086(6) 0.1794(4) 0.5603(4) 0.0700(15) Uani 1 1 d . . . . .
F14B F -0.1313(6) -0.4513(4) 0.8235(4) 0.0635(13) Uani 1 1 d . . . . .
F12A F 0.1856(7) 0.2227(6) 0.8869(4) 0.0831(17) Uani 1 1 d . . . . .
C12B C 0.0368(10) -0.3077(8) 0.6052(6) 0.053(2) Uani 1 1 d . . . . .
C16B C 0.0442(9) -0.2220(7) 0.7378(7) 0.049(2) Uani 1 1 d . . . . .
C11B C 0.0780(9) -0.2232(7) 0.6380(7) 0.051(2) Uani 1 1 d . . . . .
C14B C -0.0640(9) -0.3756(7) 0.7629(6) 0.0452(18) Uani 1 1 d . . . . .
C16A C 0.3650(9) 0.3831(7) 0.6926(7) 0.052(2) Uani 1 1 d . . . . .
C15A C 0.3699(9) 0.3278(8) 0.6161(6) 0.051(2) Uani 1 1 d . . . . .
C15B C -0.0215(9) -0.2977(7) 0.8010(6) 0.0466(19) Uani 1 1 d . . . . .
C14A C 0.3068(10) 0.2357(7) 0.6339(6) 0.050(2) Uani 1 1 d . . . . .
C13B C -0.0320(9) -0.3860(7) 0.6646(6) 0.0467(19) Uani 1 1 d . . . . .
C11A C 0.3091(9) 0.3514(7) 0.7858(6) 0.0476(19) Uani 1 1 d . . . . .
C4B C 0.5211(11) 0.2483(8) 0.2413(8) 0.069(3) Uani 1 1 d . . . . .
H4B H 0.5607 0.3039 0.2533 0.083 Uiso 1 1 calc R . . . .
C2B C 0.4024(9) 0.1048(7) 0.3031(6) 0.051(2) Uani 1 1 d . . . . .
N5B N 0.5307(9) 0.2330(8) 0.1485(6) 0.073(2) Uani 1 1 d . . . . .
C7B C 0.4092(10) 0.0846(9) 0.2088(7) 0.062(2) Uani 1 1 d . . . . .
H7B H 0.3697 0.0295 0.1958 0.074 Uiso 1 1 calc R . . . .
N1B N 0.3314(8) 0.0415(7) 0.3821(6) 0.0589(19) Uani 1 1 d . . . . .
C3B C 0.4573(10) 0.1886(8) 0.3205(7) 0.058(2) Uani 1 1 d . . . . .
H3B H 0.4512 0.2042 0.3840 0.070 Uiso 1 1 calc R . . . .
C1B C 0.2729(10) -0.0120(9) 0.4417(8) 0.066(3) Uani 1 1 d . . . . .
C13A C 0.2420(9) 0.2015(7) 0.7245(7) 0.053(2) Uani 1 1 d . . . . .
C12A C 0.2492(10) 0.2586(7) 0.7977(6) 0.053(2) Uani 1 1 d . . . . .
C6B C 0.4769(11) 0.1491(10) 0.1339(8) 0.069(3) Uani 1 1 d . . . . .
H6B H 0.4857 0.1338 0.0701 0.083 Uiso 1 1 calc R . . . .
N1A N 0.2864(8) 0.6126(6) 1.0363(6) 0.0546(18) Uani 1 1 d . . . . .
C1A C 0.3028(10) 0.5445(8) 0.9879(6) 0.053(2) Uani 1 1 d . . . . .
C2A C 0.2644(9) 0.7033(8) 1.0885(7) 0.053(2) Uani 1 1 d . . . . .
N5A N 0.2201(10) 0.8881(9) 1.1901(7) 0.082(3) Uani 1 1 d . . . . .
C4A C 0.2541(11) 0.7595(10) 1.2414(8) 0.071(3) Uani 1 1 d . . . . .
H4A H 0.2630 0.7314 1.3142 0.085 Uiso 1 1 calc R . . . .
C3A C 0.2772(11) 0.6639(9) 1.1948(7) 0.063(2) Uani 1 1 d . . . . .
H3A H 0.3012 0.5739 1.2350 0.075 Uiso 1 1 calc R . . . .
C7A C 0.2265(11) 0.8363(9) 1.0332(8) 0.072(3) Uani 1 1 d . . . . .
H7A H 0.2147 0.8675 0.9604 0.086 Uiso 1 1 calc R . . . .
C6A C 0.2059(13) 0.9236(9) 1.0884(9) 0.087(4) Uani 1 1 d . . . . .
H6A H 0.1800 1.0146 1.0501 0.105 Uiso 1 1 calc R . . . .


_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
Au1A C11A 2.042(7) . ?
Au1A C1A 1.984(8) . ?
Au1B Au1B 3.3152(7) 2_556 ?
Au1B C11B 2.032(8) . ?
Au1B C1B 1.961(10) . ?
Cl5B C15B 1.735(8) . ?
Cl5A C15A 1.718(8) . ?
Cl3B C13B 1.712(8) . ?
Cl3A C13A 1.706(8) . ?
F16B C16B 1.356(9) . ?
F16A C16A 1.371(9) . ?
F12B C12B 1.356(9) . ?
F14A C14A 1.348(8) . ?
F14B C14B 1.357(9) . ?
F12A C12A 1.362(9) . ?
C12B C11B 1.386(11) . ?
C12B C13B 1.382(11) . ?
C16B C11B 1.383(12) . ?
C16B C15B 1.359(11) . ?
C14B C15B 1.367(10) . ?
C14B C13B 1.388(11) . ?
C16A C15A 1.369(10) . ?
C16A C11A 1.359(11) . ?
C15A C14A 1.388(11) . ?
C14A C13A 1.380(11) . ?
C11A C12A 1.382(12) . ?
C4B N5B 1.321(12) . ?
C4B C3B 1.358(12) . ?
C2B C7B 1.365(11) . ?
C2B N1B 1.423(10) . ?
C2B C3B 1.365(11) . ?
N5B C6B 1.344(12) . ?
C7B C6B 1.376(13) . ?
N1B C1B 1.140(11) . ?
C13A C12A 1.373(11) . ?
N1A C1A 1.133(10) . ?
N1A C2A 1.379(10) . ?
C2A C3A 1.360(12) . ?
C2A C7A 1.357(11) . ?
N5A C4A 1.311(12) . ?
N5A C6A 1.304(12) . ?
C4A C3A 1.371(12) . ?
C7A C6A 1.380(13) . ?

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
C1A Au1A C11A 175.8(3) . . ?
C11B Au1B Au1B 83.1(2) . 2_556 ?
C1B Au1B Au1B 99.7(3) . 2_556 ?
C1B Au1B C11B 175.5(4) . . ?
F12B C12B C11B 118.9(8) . . ?
F12B C12B C13B 116.5(7) . . ?
C13B C12B C11B 124.6(8) . . ?
F16B C16B C11B 118.3(8) . . ?
F16B C16B C15B 117.4(8) . . ?
C15B C16B C11B 124.2(8) . . ?
C12B C11B Au1B 120.0(7) . . ?
C16B C11B Au1B 125.6(6) . . ?
C16B C11B C12B 114.4(8) . . ?
F14B C14B C15B 120.2(7) . . ?
F14B C14B C13B 118.3(7) . . ?
C15B C14B C13B 121.4(8) . . ?
C15A C16A F16A 115.9(8) . . ?
C11A C16A F16A 118.5(7) . . ?
C11A C16A C15A 125.6(8) . . ?
C16A C15A Cl5A 122.0(7) . . ?
C16A C15A C14A 116.9(8) . . ?
C14A C15A Cl5A 121.0(6) . . ?
C16B C15B Cl5B 122.5(6) . . ?
C16B C15B C14B 118.6(8) . . ?
C14B C15B Cl5B 118.7(7) . . ?
F14A C14A C15A 118.8(7) . . ?
F14A C14A C13A 119.6(7) . . ?
C13A C14A C15A 121.6(7) . . ?
C12B C13B Cl3B 122.5(7) . . ?
C12B C13B C14B 116.7(7) . . ?
C14B C13B Cl3B 120.8(6) . . ?
C16A C11A Au1A 121.1(6) . . ?
C16A C11A C12A 113.9(7) . . ?
C12A C11A Au1A 125.0(6) . . ?
N5B C4B C3B 124.6(9) . . ?
C7B C2B N1B 119.0(8) . . ?
C3B C2B C7B 121.0(8) . . ?
C3B C2B N1B 120.0(8) . . ?
C4B N5B C6B 116.8(8) . . ?
C2B C7B C6B 117.2(9) . . ?
C1B N1B C2B 176.3(10) . . ?
C4B C3B C2B 117.3(9) . . ?
N1B C1B Au1B 177.1(10) . . ?
C14A C13A Cl3A 120.0(7) . . ?
C12A C13A Cl3A 123.6(7) . . ?
C12A C13A C14A 116.4(7) . . ?
F12A C12A C11A 119.0(7) . . ?
F12A C12A C13A 115.5(8) . . ?
C13A C12A C11A 125.5(8) . . ?
N5B C6B C7B 123.1(9) . . ?
C1A N1A C2A 175.8(9) . . ?
N1A C1A Au1A 173.1(8) . . ?
C3A C2A N1A 121.8(8) . . ?
C7A C2A N1A 119.7(8) . . ?
C7A C2A C3A 118.5(8) . . ?
C6A N5A C4A 115.9(8) . . ?
N5A C4A C3A 124.2(9) . . ?
C2A C3A C4A 118.7(9) . . ?
C2A C7A C6A 117.8(9) . . ?
N5A C6A C7A 124.9(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.204
_oxdiff_exptl_absorpt_empirical_full_min 0.650
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1916476'
loop_
_audit_author_name
_audit_author_address
'Marconi N. Penas-Defrutos'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2019-05-16 deposited with the CCDC.	2019-06-19 downloaded from the CCDC.
;
_audit_creation_date             2019-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H4 Au F5 N2'
_chemical_formula_sum            'C12 H4 Au F5 N2'
_chemical_formula_weight         468.14
_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'
N N 0.0061 0.0033 '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'
Au Au -2.0133 8.8022 '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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   3.8166(6)
_cell_length_b                   12.7293(14)
_cell_length_c                   12.1037(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.088(10)
_cell_angle_gamma                90
_cell_volume                     586.53(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    584
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.2870
_cell_measurement_theta_min      3.7400
_shelx_estimated_absorpt_T_max   0.674
_shelx_estimated_absorpt_T_min   0.096
_exptl_absorpt_coefficient_mu    12.595
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.262
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.651
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             428
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -3 15 0.0446
0 -18 -2 0.0171
0 18 2 0.0171
0 17 -4 0.0282
1 -18 1 0.0241
-1 18 -1 0.0161
-5 -1 0 0.0814
0 6 -16 0.0478

_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.034
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.803
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2349
_diffrn_reflns_point_group_measured_fraction_full 0.669
_diffrn_reflns_point_group_measured_fraction_max 0.515
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.742
_diffrn_reflns_theta_min         3.375
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  78.00   1.00   26.06    --   12.20  37.00  60.00   90
  2  ω    -17.00  53.00   1.00   26.06    --   12.20 -19.00-180.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.275
_reflns_Friedel_fraction_full    0.344
_reflns_Friedel_fraction_max     0.223
_reflns_number_gt                1370
_reflns_number_total             1729
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         3.650
_refine_diff_density_min         -1.623
_refine_diff_density_rms         0.275
_refine_ls_abs_structure_details 
;
 Flack x determined using 306 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1729
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0697
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0887P)²+16.9000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1843
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 Au1, C1, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12, C13, C14, C15, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Au1 \\sim C1 \\sim N1: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.98692(14) 0.28260(9) 0.12276(12) 0.0489(4) Uani 1 1 d . U . . .
C1 C 0.870(10) 0.209(3) 0.259(3) 0.055(9) Uani 1 1 d . U . . .
N1 N 0.814(9) 0.167(3) 0.338(3) 0.048(7) Uani 1 1 d . U . . .
C2 C 0.742(10) 0.119(3) 0.441(3) 0.050(9) Uani 1 1 d . . . . .
C3 C 0.620(10) 0.016(3) 0.438(3) 0.049(9) Uani 1 1 d . . . . .
H3 H 0.5744 -0.0217 0.3725 0.059 Uiso 1 1 calc R . . . .
C4 C 0.573(11) -0.025(3) 0.538(3) 0.060(11) Uani 1 1 d . . . . .
H4 H 0.4700 -0.0907 0.5388 0.072 Uiso 1 1 calc R . . . .
N5 N 0.657(7) 0.019(2) 0.636(2) 0.042(6) Uani 1 1 d . . . . .
C6 C 0.794(10) 0.114(3) 0.633(3) 0.056(10) Uani 1 1 d . . . . .
H6 H 0.8537 0.1470 0.7002 0.067 Uiso 1 1 calc R . . . .
C7 C 0.856(11) 0.170(3) 0.538(3) 0.054(10) Uani 1 1 d . . . . .
H7 H 0.9640 0.2354 0.5391 0.065 Uiso 1 1 calc R . . . .
C11 C 1.147(9) 0.365(3) -0.011(3) 0.046(7) Uani 1 1 d . U . . .
C12 C 1.160(10) 0.472(3) -0.004(2) 0.040(6) Uani 1 1 d . U . . .
F12 F 1.040(7) 0.5267(17) 0.0792(15) 0.063(6) Uani 1 1 d . . . . .
C13 C 1.317(9) 0.531(3) -0.085(3) 0.039(6) Uani 1 1 d . U . . .
F13 F 1.336(7) 0.6374(17) -0.0793(19) 0.064(6) Uani 1 1 d . . . . .
C14 C 1.419(9) 0.487(3) -0.178(2) 0.036(6) Uani 1 1 d . U . . .
F14 F 1.579(6) 0.538(2) -0.2575(17) 0.063(6) Uani 1 1 d . . . . .
C15 C 1.393(10) 0.377(3) -0.187(3) 0.042(6) Uani 1 1 d . U . . .
F15 F 1.506(8) 0.327(2) -0.2778(17) 0.080(8) Uani 1 1 d . . . . .
C16 C 1.255(8) 0.322(3) -0.106(3) 0.038(6) Uani 1 1 d . U . . .
F16 F 1.226(8) 0.2139(17) -0.116(2) 0.064(7) 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 C1 1.97(4) . ?
Au1 C11 2.06(4) . ?
C1 N1 1.13(5) . ?
N1 C2 1.44(5) . ?
C2 C3 1.39(5) . ?
C2 C7 1.38(5) . ?
C3 C4 1.33(5) . ?
C4 N5 1.33(5) . ?
N5 C6 1.32(5) . ?
C6 C7 1.38(5) . ?
C11 C12 1.37(5) . ?
C11 C16 1.36(5) . ?
C12 F12 1.33(4) . ?
C12 C13 1.40(5) . ?
C13 F13 1.36(4) . ?
C13 C14 1.34(4) . ?
C14 F14 1.35(4) . ?
C14 C15 1.40(5) . ?
C15 F15 1.37(4) . ?
C15 C16 1.35(5) . ?
C16 F16 1.38(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
C1 Au1 C11 174.9(16) . . ?
N1 C1 Au1 178(4) . . ?
C1 N1 C2 177(4) . . ?
C3 C2 N1 117(3) . . ?
C7 C2 N1 118(3) . . ?
C7 C2 C3 124(3) . . ?
C4 C3 C2 114(4) . . ?
N5 C4 C3 127(4) . . ?
C6 N5 C4 116(3) . . ?
N5 C6 C7 126(3) . . ?
C2 C7 C6 114(4) . . ?
C12 C11 Au1 118(3) . . ?
C16 C11 Au1 126(3) . . ?
C16 C11 C12 116(3) . . ?
C11 C12 C13 120(3) . . ?
F12 C12 C11 124(3) . . ?
F12 C12 C13 116(3) . . ?
F13 C13 C12 121(3) . . ?
C14 C13 C12 122(3) . . ?
C14 C13 F13 117(3) . . ?
C13 C14 F14 124(3) . . ?
C13 C14 C15 118(3) . . ?
F14 C14 C15 118(3) . . ?
F15 C15 C14 120(3) . . ?
C16 C15 C14 120(3) . . ?
C16 C15 F15 120(3) . . ?
C11 C16 F16 117(3) . . ?
C15 C16 C11 124(3) . . ?
C15 C16 F16 119(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1908108'
loop_
_audit_author_name
_audit_author_address
'Marconi N. Penas-Defrutos'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2019-05-16 deposited with the CCDC.	2019-06-19 downloaded from the CCDC.
;
_audit_creation_date             2019-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H16 Ag2 Au4 Cl8 F12 N8, 2(B F4), C3 H6 O'
_chemical_formula_sum            'C51 H22 Ag2 Au4 B2 Cl8 F20 N8 O'
_chemical_formula_weight         2451.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H8 Ag Au2 B Cl4 F10 N4'
_chemical_oxdiff_usercomment     orange
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'
Ag Ag -0.8971 1.1015 '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'
B B 0.0013 0.0007 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   26.9355(9)
_cell_length_b                   13.2083(5)
_cell_length_c                   18.8465(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6705.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4534
_cell_measurement_temperature    294
_cell_measurement_theta_max      26.5920
_cell_measurement_theta_min      3.6550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.711
_exptl_absorpt_correction_T_max  0.442
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4512
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 18 3 0.0805
-7 -18 -3 0.0545
-7 1 26 0.0981
7 -1 -26 0.0981
38 0 -2 0.0466
-38 0 2 0.0466
6 -15 15 0.0789

_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.093
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.0004 18.0000 3.0000 -0.0636 0.0081 0.9885
-7.0004 -18.0000 -3.0000 0.0636 -0.0081 -0.9885
-7.0000 1.0000 26.0000 0.9516 -0.2269 0.1928
7.0000 -1.0000 -26.0000 -0.9516 0.2269 -0.1928
38.0001 0.0000 -2.0000 -0.0695 0.9874 0.1654
-38.0001 -0.0000 2.0000 0.0695 -0.9874 -0.1654
5.9997 -15.0000 15.0000 0.7021 0.2755 -0.6511

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.821
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20339
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.821
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.750
_diffrn_reflns_theta_min         3.355
_diffrn_ambient_temperature      294
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.821
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  38.00   1.00   58.98    --  -10.64-113.00 132.00   26
  2  ω    -56.00  37.00   1.00   58.98    --   12.20 -77.00 150.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0001195000
_diffrn_orient_matrix_UB_12      -0.0097500000
_diffrn_orient_matrix_UB_13      0.0370056000
_diffrn_orient_matrix_UB_21      0.0259102000
_diffrn_orient_matrix_UB_22      -0.0093962000
_diffrn_orient_matrix_UB_23      -0.0013902000
_diffrn_orient_matrix_UB_31      0.0047037000
_diffrn_orient_matrix_UB_32      0.0519727000
_diffrn_orient_matrix_UB_33      0.0066837000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4272
_reflns_number_total             7851
_reflns_odcompleteness_completeness 98.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.060
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7851
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.010
_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)+(0.0349P)²+28.8960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1289
_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:
 C3B(H3B), C4B(H4B), C3A(H3A), C7B(H7B), C6A(H6A), C6B(H6B), C7A(H7A), C4A(H4A)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Au1A Au 0.25009(2) 0.65233(3) 0.16134(2) 0.06660(14) Uani 1 1 d . . . . .
Au1B Au 0.75330(2) 0.61044(3) 0.84399(2) 0.06710(14) Uani 1 1 d . . . . .
Ag1 Ag 0.50816(3) 0.63936(7) 0.49351(4) 0.0885(3) Uani 1 1 d . . . . .
Cl3A Cl 0.04351(12) 0.6695(3) 0.0951(2) 0.1244(12) Uani 1 1 d . . . . .
Cl3B Cl 0.78972(16) 0.6386(2) 1.14001(15) 0.1127(12) Uani 1 1 d . . . . .
Cl5B Cl 0.94676(11) 0.6175(3) 0.9645(2) 0.1179(12) Uani 1 1 d . . . . .
Cl5A Cl 0.17368(17) 0.6182(2) -0.11715(15) 0.1229(14) Uani 1 1 d . . . . .
F12A F 0.1332(2) 0.6754(5) 0.1819(3) 0.0931(18) Uani 1 1 d . . . . .
F16B F 0.8706(2) 0.6101(5) 0.8556(3) 0.0914(18) Uani 1 1 d . . . . .
N1A N 0.3364(3) 0.6557(6) 0.2696(4) 0.071(2) Uani 1 1 d . . . . .
F14B F 0.8946(3) 0.6311(5) 1.1003(3) 0.113(2) Uani 1 1 d . . . . .
F12B F 0.7339(2) 0.6227(5) 1.0085(3) 0.0928(18) Uani 1 1 d . . . . .
N1B N 0.6792(3) 0.6193(6) 0.7195(4) 0.072(2) Uani 1 1 d . . . . .
C2B C 0.6406(4) 0.6266(7) 0.6690(5) 0.062(2) Uani 1 1 d . . . . .
C1A C 0.3050(4) 0.6538(7) 0.2281(5) 0.070(3) Uani 1 1 d . . . . .
F16A F 0.2457(3) 0.6314(5) -0.0035(3) 0.098(2) Uani 1 1 d . . . . .
C2A C 0.3755(3) 0.6533(7) 0.3183(5) 0.057(2) Uani 1 1 d . . . . .
C3B C 0.5935(4) 0.6316(8) 0.6902(5) 0.083(3) Uani 1 1 d . . . . .
H3B H 0.5853 0.6319 0.7381 0.100 Uiso 1 1 calc R . . . .
C11A C 0.1917(4) 0.6514(6) 0.0918(5) 0.061(2) Uani 1 1 d . . . . .
F3 F 0.5820(4) 0.6142(8) 0.3799(4) 0.145(3) Uani 1 1 d . . . . .
N5A N 0.4492(3) 0.6461(6) 0.4182(4) 0.068(2) Uani 1 1 d . . . . .
C1B C 0.7067(4) 0.6121(8) 0.7644(5) 0.075(3) Uani 1 1 d . . . . .
F14A F 0.0759(3) 0.6343(5) -0.0501(4) 0.122(3) Uani 1 1 d . . . . .
C4B C 0.5572(4) 0.6361(9) 0.6384(5) 0.086(3) Uani 1 1 d . . . . .
H4B H 0.5242 0.6400 0.6526 0.104 Uiso 1 1 calc R . . . .
C3A C 0.3642(4) 0.6308(6) 0.3875(5) 0.063(2) Uani 1 1 d . . . . .
H3A H 0.3316 0.6184 0.4013 0.075 Uiso 1 1 calc R . . . .
N5B N 0.5673(3) 0.6352(6) 0.5694(4) 0.068(2) Uani 1 1 d . . . . .
C7B C 0.6530(4) 0.6258(7) 0.5979(5) 0.068(3) Uani 1 1 d . . . . .
H7B H 0.6858 0.6224 0.5831 0.081 Uiso 1 1 calc R . . . .
C12A C 0.1434(4) 0.6600(7) 0.1130(5) 0.067(3) Uani 1 1 d . . . . .
F4 F 0.5581(4) 0.4730(7) 0.4224(5) 0.170(4) Uani 1 1 d . . . . .
C13A C 0.1036(4) 0.6571(7) 0.0660(6) 0.075(3) Uani 1 1 d . . . . .
C11B C 0.8002(4) 0.6160(7) 0.9279(5) 0.063(2) Uani 1 1 d . . . . .
C6A C 0.4585(4) 0.6698(8) 0.3509(5) 0.079(3) Uani 1 1 d . . . . .
H6A H 0.4912 0.6835 0.3381 0.095 Uiso 1 1 calc R . . . .
C6B C 0.6146(4) 0.6303(7) 0.5501(5) 0.072(3) Uani 1 1 d . . . . .
H6B H 0.6221 0.6299 0.5020 0.086 Uiso 1 1 calc R . . . .
C16A C 0.1987(4) 0.6381(7) 0.0216(5) 0.069(3) Uani 1 1 d . . . . .
C12B C 0.7837(4) 0.6229(6) 0.9978(5) 0.064(2) Uani 1 1 d . . . . .
C14B C 0.8636(5) 0.6257(7) 1.0443(6) 0.077(3) Uani 1 1 d . . . . .
C7A C 0.4227(4) 0.6753(8) 0.2992(5) 0.074(3) Uani 1 1 d . . . . .
H7A H 0.4306 0.6935 0.2528 0.089 Uiso 1 1 calc R . . . .
C4A C 0.4025(4) 0.6271(7) 0.4358(5) 0.069(3) Uani 1 1 d . . . . .
H4A H 0.3953 0.6105 0.4826 0.083 Uiso 1 1 calc R . . . .
F2 F 0.5531(7) 0.4989(8) 0.3134(5) 0.271(9) Uani 1 1 d . . . . .
C16B C 0.8508(4) 0.6155(6) 0.9211(5) 0.064(2) Uani 1 1 d . . . . .
C13B C 0.8132(5) 0.6267(7) 1.0554(5) 0.074(3) Uani 1 1 d . . . . .
C14A C 0.1136(5) 0.6416(7) -0.0030(6) 0.079(3) Uani 1 1 d . . . . .
C15B C 0.8834(4) 0.6200(7) 0.9769(6) 0.072(3) Uani 1 1 d . . . . .
C15A C 0.1611(5) 0.6347(7) -0.0289(5) 0.076(3) Uani 1 1 d . . . . .
F1 F 0.6220(5) 0.4788(11) 0.3580(13) 0.343(13) Uani 1 1 d . . . . .
B1 B 0.5801(8) 0.5021(18) 0.3687(7) 0.128(7) Uani 1 1 d . . . . .
O23 O 0.5000 0.8458(13) 0.2500 0.171(7) Uani 1 2 d S T P . .
C21 C 0.5000 0.9368(16) 0.2500 0.105(6) Uani 1 2 d S T P . .
C22 C 0.5424(6) 0.9922(12) 0.2220(8) 0.153(6) Uani 1 1 d . . . . .
H22A H 0.5669 0.9452 0.2052 0.229 Uiso 1 1 calc GR . . . .
H22B H 0.5565 1.0335 0.2587 0.229 Uiso 1 1 calc GR . . . .
H22C H 0.5317 1.0346 0.1835 0.229 Uiso 1 1 calc GR . . . .


_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
Au1A Au1B 3.1362(5) 4_466 ?
Au1A C1A 1.942(10) . ?
Au1A C11A 2.047(9) . ?
Au1B Au1A 3.1363(5) 4_566 ?
Au1B C1B 1.956(10) . ?
Au1B C11B 2.025(9) . ?
Ag1 N5A 2.132(7) . ?
Ag1 N5B 2.141(7) . ?
Cl3A C13A 1.716(11) . ?
Cl3B C13B 1.722(11) . ?
Cl5B C15B 1.724(11) . ?
Cl5A C15A 1.711(10) . ?
F12A C12A 1.343(10) . ?
F16B C16B 1.346(10) . ?
N1A C1A 1.154(11) . ?
N1A C2A 1.398(11) . ?
F14B C14B 1.348(11) . ?
F12B C12B 1.356(11) . ?
N1B C2B 1.412(11) . ?
N1B C1B 1.128(11) . ?
C2B C3B 1.332(13) . ?
C2B C7B 1.380(12) . ?
F16A C16A 1.352(11) . ?
C2A C3A 1.371(12) . ?
C2A C7A 1.353(13) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.382(13) . ?
C11A C12A 1.366(13) . ?
C11A C16A 1.348(12) . ?
F3 B1 1.50(2) . ?
N5A C6A 1.331(11) . ?
N5A C4A 1.326(12) . ?
F14A C14A 1.352(12) . ?
C4B H4B 0.9300 . ?
C4B N5B 1.329(12) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.377(13) . ?
N5B C6B 1.327(13) . ?
C7B H7B 0.9300 . ?
C7B C6B 1.372(13) . ?
C12A C13A 1.392(13) . ?
F4 B1 1.234(18) . ?
C13A C14A 1.344(15) . ?
C11B C12B 1.394(13) . ?
C11B C16B 1.370(13) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.372(13) . ?
C6B H6B 0.9300 . ?
C16A C15A 1.391(14) . ?
C12B C13B 1.347(13) . ?
C14B C13B 1.372(15) . ?
C14B C15B 1.379(14) . ?
C7A H7A 0.9300 . ?
C4A H4A 0.9300 . ?
F2 B1 1.270(19) . ?
C16B C15B 1.372(12) . ?
C14A C15A 1.372(15) . ?
F1 B1 1.19(2) . ?
O23 C21 1.20(2) . ?
C21 C22 1.455(15) . ?
C21 C22 1.455(15) 3_655 ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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
C1A Au1A Au1B 89.4(3) . 4_466 ?
C1A Au1A C11A 179.4(4) . . ?
C11A Au1A Au1B 90.4(2) . 4_466 ?
C1B Au1B Au1A 86.9(3) . 4_566 ?
C1B Au1B C11B 176.9(4) . . ?
C11B Au1B Au1A 90.3(2) . 4_566 ?
N5A Ag1 N5B 179.1(3) . . ?
C1A N1A C2A 176.9(9) . . ?
C1B N1B C2B 173.5(11) . . ?
C3B C2B N1B 120.2(9) . . ?
C3B C2B C7B 121.3(9) . . ?
C7B C2B N1B 118.4(9) . . ?
N1A C1A Au1A 177.5(9) . . ?
C3A C2A N1A 117.5(9) . . ?
C7A C2A N1A 121.8(9) . . ?
C7A C2A C3A 120.7(8) . . ?
C2B C3B H3B 121.1 . . ?
C2B C3B C4B 117.7(10) . . ?
C4B C3B H3B 121.1 . . ?
C12A C11A Au1A 122.9(7) . . ?
C16A C11A Au1A 121.5(8) . . ?
C16A C11A C12A 115.6(9) . . ?
C6A N5A Ag1 120.3(7) . . ?
C4A N5A Ag1 122.2(6) . . ?
C4A N5A C6A 117.5(8) . . ?
N1B C1B Au1B 175.7(10) . . ?
C3B C4B H4B 118.4 . . ?
N5B C4B C3B 123.1(10) . . ?
N5B C4B H4B 118.4 . . ?
C2A C3A H3A 121.0 . . ?
C2A C3A C4A 118.0(9) . . ?
C4A C3A H3A 121.0 . . ?
C4B N5B Ag1 120.1(7) . . ?
C6B N5B Ag1 122.2(6) . . ?
C6B N5B C4B 117.7(9) . . ?
C2B C7B H7B 121.4 . . ?
C6B C7B C2B 117.1(10) . . ?
C6B C7B H7B 121.4 . . ?
F12A C12A C11A 119.4(9) . . ?
F12A C12A C13A 117.5(9) . . ?
C11A C12A C13A 123.1(10) . . ?
C12A C13A Cl3A 121.4(9) . . ?
C14A C13A Cl3A 120.9(9) . . ?
C14A C13A C12A 117.7(10) . . ?
C12B C11B Au1B 122.8(7) . . ?
C16B C11B Au1B 123.2(7) . . ?
C16B C11B C12B 114.0(9) . . ?
N5A C6A H6A 118.1 . . ?
N5A C6A C7A 123.9(10) . . ?
C7A C6A H6A 118.1 . . ?
N5B C6B C7B 123.1(9) . . ?
N5B C6B H6B 118.5 . . ?
C7B C6B H6B 118.5 . . ?
F16A C16A C15A 116.1(10) . . ?
C11A C16A F16A 118.8(9) . . ?
C11A C16A C15A 125.0(10) . . ?
F12B C12B C11B 117.0(8) . . ?
C13B C12B F12B 117.7(10) . . ?
C13B C12B C11B 125.2(10) . . ?
F14B C14B C13B 119.6(11) . . ?
F14B C14B C15B 118.9(12) . . ?
C13B C14B C15B 121.5(9) . . ?
C2A C7A C6A 117.3(9) . . ?
C2A C7A H7A 121.3 . . ?
C6A C7A H7A 121.3 . . ?
N5A C4A C3A 122.6(9) . . ?
N5A C4A H4A 118.7 . . ?
C3A C4A H4A 118.7 . . ?
F16B C16B C11B 118.7(8) . . ?
F16B C16B C15B 117.0(10) . . ?
C11B C16B C15B 124.3(10) . . ?
C12B C13B Cl3B 122.2(10) . . ?
C12B C13B C14B 117.4(10) . . ?
C14B C13B Cl3B 120.4(9) . . ?
F14A C14A C15A 117.5(11) . . ?
C13A C14A F14A 119.6(13) . . ?
C13A C14A C15A 122.9(10) . . ?
C14B C15B Cl5B 120.6(8) . . ?
C16B C15B Cl5B 121.8(9) . . ?
C16B C15B C14B 117.5(10) . . ?
C16A C15A Cl5A 121.7(10) . . ?
C14A C15A Cl5A 122.6(9) . . ?
C14A C15A C16A 115.7(9) . . ?
F4 B1 F3 102.1(13) . . ?
F4 B1 F2 113(2) . . ?
F2 B1 F3 99.7(14) . . ?
F1 B1 F3 104(2) . . ?
F1 B1 F4 121(2) . . ?
F1 B1 F2 113.3(17) . . ?
O23 C21 C22 120.2(10) . 3_655 ?
O23 C21 C22 120.2(10) . . ?
C22 C21 C22 120(2) 3_655 . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.129
_oxdiff_exptl_absorpt_empirical_full_min 0.857
####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1934756'
loop_
_audit_author_name
_audit_author_address
'Marconi N. Penas-Defrutos'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2019-06-19 downloaded from the CCDC.
;
_audit_creation_date             2019-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H4 Au Cl2 F3 N2'
_chemical_formula_sum            'C12 H4 Au Cl2 F3 N2'
_chemical_formula_weight         501.04
_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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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'

_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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   35.8917(7)
_cell_length_b                   38.9207(10)
_cell_length_c                   13.6252(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19033.5(7)
_cell_formula_units_Z            48
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    294
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.631
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             11040
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.1524
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            88140
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.778
_diffrn_reflns_theta_min         3.241
_diffrn_ambient_temperature      294
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.775
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.770
_reflns_number_gt                17007
_reflns_number_total             44775
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.286
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details 
;
 Flack x determined using 4726 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.202(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1971
_refine_ls_number_reflns         44775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1830
_refine_ls_R_factor_gt           0.0637
_refine_ls_restrained_S_all      0.910
_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)+(0.0662P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1918
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C033(H033), C05X(H05X), C066(H066), C04Y(H04Y), C05L(H05L), C03O(H03O),
 C03P(H03P), C03Q(H03Q), C03V(H03V), C03Y(H03Y), C03Z(H03Z), C041(H041),
 C04M(H04M), C04N(H04N), C04O(H04O), C06D(H06D), C57(H57), C91(H91), C040(H040),
  C052(H052), C053(H053), C054(H054), C05C(H05C), C05D(H05D), C35(H35),
 C46(H46), C05T(H05T), C43(H43), C05P(H05P), C05Q(H05Q), C05R(H05R), C05S(H05S),
  C05U(H05U), C05W(H05W), C05Y(H05Y), C061(H061), C064(H064), C065(H065),
 C40(H40), C31(H31), C2AA(H2AA), C067(H067), C63(H63), C71(H71), C6(H6), C7(H7),
  C1AA(H1AA), C9(H9)
2.b Fitted hexagon refined as free rotating group:
 C039(C05X,C066,N03W,C04Y,C05L), C04S(C06D,C57,N83,C91,C040), C05G(C35,C46,
 N05H,C05T,C43), C2AA(C42,C067,C63,N67,C71), C5(C6,C7,N2,C1AA,C9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.14747(3) 0.55680(3) 0.03590(9) 0.0772(3) Uani 1 1 d . . . . .
Au02 Au -0.11873(3) 0.63127(3) 0.03584(11) 0.0792(3) Uani 1 1 d . . . . .
Au03 Au -0.12023(3) 0.63595(3) 0.28651(9) 0.0783(3) Uani 1 1 d . . . . .
Au04 Au 0.15087(3) 0.60403(3) 0.28327(9) 0.0772(3) Uani 1 1 d . . . . .
Au05 Au 0.35608(3) 0.67459(3) 0.20830(9) 0.0784(3) Uani 1 1 d . . . . .
Au06 Au 0.34993(3) 0.66887(3) 0.73491(9) 0.0800(3) Uani 1 1 d . . . . .
Au07 Au 0.14700(3) 0.60672(3) 0.52031(9) 0.0779(3) Uani 1 1 d . . . . .
Au08 Au 0.14894(3) 0.60914(3) 0.76065(9) 0.0815(3) Uani 1 1 d . . . . .
Au09 Au -0.11768(3) 0.63813(3) 0.53475(10) 0.0812(3) Uani 1 1 d . . . . .
Au0A Au -0.12256(3) 0.63289(3) 0.78793(10) 0.0793(3) Uani 1 1 d . . . . .
Au0B Au 0.35281(3) 0.62856(3) -0.02319(10) 0.0869(3) Uani 1 1 d . . . . .
Cl0D Cl -0.11593(18) 0.77712(17) 0.0345(7) 0.087(2) Uani 1 1 d . . . . .
Cl0E Cl -0.00872(19) 0.5960(2) 0.2802(6) 0.097(2) Uani 1 1 d . . . . .
Cl0F Cl 0.0363(2) 0.5995(2) 0.5262(6) 0.098(2) Uani 1 1 d . . . . .
Cl0G Cl -0.1266(2) 0.48634(19) 0.7842(6) 0.103(3) Uani 1 1 d . . . . .
Cl0H Cl -0.24918(18) 0.7150(2) 0.0337(8) 0.107(3) Uani 1 1 d . . . . .
Cl0I Cl 0.2011(2) 0.42019(18) 0.0488(7) 0.095(2) Uani 1 1 d . . . . .
Cl0J Cl -0.1238(2) 0.48962(18) 0.2857(6) 0.102(3) Uani 1 1 d . . . . .
Cl0K Cl 0.0561(3) 0.7205(2) 0.2729(8) 0.115(3) Uani 1 1 d . . . . .
Cl0L Cl -0.0092(2) 0.5923(2) 0.7828(7) 0.104(3) Uani 1 1 d . . . . .
Cl0M Cl 0.2959(3) 0.8061(2) 0.7082(8) 0.114(3) Uani 1 1 d . . . . .
Cl0N Cl 0.1043(2) 0.4656(2) 0.5356(7) 0.107(3) Uani 1 1 d . . . . .
Cl0O Cl 0.5112(2) 0.6403(2) -0.0236(8) 0.112(3) Uani 1 1 d . . . . .
Au0P Au 0.38307(7) 0.63880(7) 0.47046(16) 0.1877(10) Uani 1 1 d . . . . .
Cl0Q Cl 0.30248(18) 0.5217(2) 0.0525(8) 0.119(3) Uani 1 1 d . . . . .
Cl0R Cl 0.2970(3) 0.8086(2) 0.2282(8) 0.114(3) Uani 1 1 d . . . . .
Cl0S Cl 0.2495(2) 0.4967(2) 0.5604(7) 0.116(3) Uani 1 1 d . . . . .
Cl0T Cl 0.2010(2) 0.7035(3) 0.2237(8) 0.122(3) Uani 1 1 d . . . . .
Cl0U Cl 0.0461(3) 0.7199(2) 0.7648(8) 0.121(3) Uani 1 1 d . . . . .
Cl0V Cl 0.0011(2) 0.7334(2) 0.5104(8) 0.121(3) Uani 1 1 d . . . . .
Cl0W Cl -0.2567(2) 0.5535(3) 0.8036(8) 0.115(3) Uani 1 1 d . . . . .
Cl0X Cl 0.1961(2) 0.7038(3) 0.6978(8) 0.126(3) Uani 1 1 d . . . . .
Cl0Y Cl -0.2539(3) 0.5568(3) 0.3107(9) 0.129(3) Uani 1 1 d . . . . .
Cl00 Cl 0.4520(3) 0.5146(2) -0.0092(11) 0.154(5) Uani 1 1 d . . . . .
F010 F -0.0872(4) 0.7063(4) 0.0336(13) 0.089(4) Uani 1 1 d . . . . .
Cl11 Cl 0.3276(5) 0.7710(4) 0.4665(9) 0.203(6) Uani 1 1 d . . . . .
F012 F -0.0063(4) 0.6693(5) 0.2742(14) 0.110(6) Uani 1 1 d . . . . .
F013 F 0.3498(4) 0.7565(4) 0.2109(12) 0.092(5) Uani 1 1 d . . . . .
F014 F 0.1184(4) 0.6844(4) 0.7568(14) 0.106(6) Uani 1 1 d . . . . .
F015 F 0.1247(4) 0.6806(4) 0.2731(13) 0.089(5) Uani 1 1 d . . . . .
F016 F 0.1495(3) 0.4765(3) 0.0403(13) 0.092(5) Uani 1 1 d . . . . .
Cl01 Cl 0.2317(3) 0.6661(5) 0.4611(11) 0.228(8) Uani 1 1 d . . . . .
F018 F -0.0931(5) 0.5592(4) 0.2806(14) 0.096(5) Uani 1 1 d . . . . .
F019 F 0.2385(4) 0.5652(4) 0.0436(15) 0.102(5) Uani 1 1 d . . . . .
F01A F 0.0693(4) 0.5720(5) 0.7778(14) 0.103(5) Uani 1 1 d . . . . .
F01B F -0.0440(4) 0.5921(5) 0.5315(15) 0.114(6) Uani 1 1 d . . . . .
F01C F -0.1967(4) 0.7715(4) 0.0322(13) 0.088(4) Uani 1 1 d . . . . .
F01D F -0.0752(4) 0.7079(4) 0.5214(17) 0.112(6) Uani 1 1 d . . . . .
F01E F 0.2758(4) 0.4516(4) 0.0565(14) 0.112(6) Uani 1 1 d . . . . .
F01F F 0.5111(4) 0.5643(4) -0.0151(15) 0.106(6) Uani 1 1 d . . . . .
F01G F 0.3510(5) 0.7493(4) 0.7304(12) 0.099(5) Uani 1 1 d . . . . .
F01H F -0.0097(4) 0.6664(5) 0.7779(14) 0.115(6) Uani 1 1 d . . . . .
F01I F -0.2052(4) 0.6531(4) 0.0356(16) 0.105(6) Uani 1 1 d . . . . .
F01J F 0.0696(5) 0.5732(5) 0.2850(13) 0.096(5) Uani 1 1 d . . . . .
N01K N -0.0780(6) 0.7044(6) 0.791(2) 0.077(7) Uani 1 1 d . . . . .
N01L N -0.0806(5) 0.7042(7) 0.2681(16) 0.073(6) Uani 1 1 d . . . . .
F01M F 0.1845(4) 0.4519(5) 0.5501(12) 0.101(5) Uani 1 1 d . . . . .
F01N F -0.0938(4) 0.5558(4) 0.7752(13) 0.098(5) Uani 1 1 d . . . . .
F01O F -0.2059(5) 0.6180(5) 0.3054(14) 0.105(5) Uani 1 1 d . . . . .
F01P F 0.2228(4) 0.5666(4) 0.5336(14) 0.101(5) Uani 1 1 d . . . . .
F01Q F 0.2610(5) 0.6605(4) 0.7189(16) 0.115(6) Uani 1 1 d . . . . .
F01R F 0.2676(4) 0.6629(4) 0.2093(14) 0.099(5) Uani 1 1 d . . . . .
N01S N 0.2311(6) 0.5862(7) 0.749(2) 0.091(9) Uani 1 1 d . . . . .
N01T N 0.0829(5) 0.6069(7) 0.0270(17) 0.081(7) Uani 1 1 d . . . . .
F01U F 0.0502(4) 0.6733(4) 0.5197(14) 0.103(5) Uani 1 1 d . . . . .
C01V C 0.1041(7) 0.5882(7) 0.038(2) 0.081(9) Uani 1 1 d . . . . .
C01W C 0.0964(7) 0.6292(7) 0.772(3) 0.087(10) Uani 1 1 d . . . . .
F01X F 0.0962(4) 0.5400(5) 0.5217(15) 0.114(6) Uani 1 1 d . . . . .
C01Y C -0.1469(6) 0.6774(5) 0.0315(19) 0.067(6) Uani 1 1 d . . . . .
F01Z F -0.2065(5) 0.4934(4) 0.7995(14) 0.106(6) Uani 1 1 d . . . . .
F020 F -0.2040(4) 0.4976(4) 0.2985(13) 0.095(5) Uani 1 1 d . . . . .
N021 N 0.0017(6) 0.6862(7) 0.023(2) 0.092(8) Uani 1 1 d . . . . .
N022 N 0.4146(7) 0.6177(6) 0.732(2) 0.086(8) Uani 1 1 d . . . . .
N023 N 0.4223(7) 0.6252(7) 0.2219(17) 0.083(7) Uani 1 1 d . . . . .
F025 F 0.4334(4) 0.6614(5) -0.0200(16) 0.117(6) Uani 1 1 d . . . . .
C026 C -0.0901(6) 0.5861(7) 0.035(3) 0.084(8) Uani 1 1 d . . . . .
C027 C 0.1001(6) 0.6264(8) 0.276(2) 0.078(9) Uani 1 1 d . . . . .
F028 F 0.3820(4) 0.5503(5) -0.0121(15) 0.120(6) Uani 1 1 d . . . . .
F029 F -0.2086(4) 0.6137(5) 0.7936(15) 0.112(6) Uani 1 1 d . . . . .
F02A F 0.2224(5) 0.7750(6) 0.6905(14) 0.127(7) Uani 1 1 d . . . . .
C02B C 0.2019(13) 0.5925(11) 0.756(3) 0.122(14) Uani 1 1 d . . . . .
C02C C 0.1850(5) 0.4866(8) 0.047(2) 0.075(8) Uani 1 1 d . . . . .
C02D C -0.0943(8) 0.6789(7) 0.277(2) 0.083(9) Uani 1 1 d . . . . .
C02E C 0.3171(8) 0.7443(8) 0.213(2) 0.074(8) Uani 1 1 d . . . . .
N02F N -0.0775(5) 0.5598(6) 0.028(2) 0.106(9) Uani 1 1 d . . . . .
C02G C 0.2275(6) 0.5325(7) 0.045(2) 0.074(8) Uani 1 1 d . . . . .
F02H F 0.2229(5) 0.7752(5) 0.231(2) 0.152(9) Uani 1 1 d . . . . .
C02I C 0.0868(10) 0.6626(8) 0.762(2) 0.103(11) Uani 1 1 d . . . . .
C02J C -0.0616(7) 0.7399(7) 0.269(2) 0.070(7) Uani 1 1 d . . . . .
C02K C -0.1433(8) 0.7421(6) 0.0380(18) 0.073(7) Uani 1 1 d . . . . .
C02L C -0.0620(7) 0.6495(7) 0.5243(19) 0.071(7) Uani 1 1 d . . . . .
C02M C 0.0299(6) 0.6196(8) 0.7818(19) 0.072(8) Uani 1 1 d . . . . .
C02N C 0.3121(7) 0.7089(10) 0.211(2) 0.090(10) Uani 1 1 d . . . . .
N02O N -0.2036(5) 0.6292(7) 0.5427(18) 0.093(8) Uani 1 1 d . . . . .
C02P C -0.0638(7) 0.7331(8) 0.793(2) 0.069(7) Uani 1 1 d . . . . .
C02Q C 0.2568(6) 0.5089(7) 0.050(2) 0.077(8) Uani 1 1 d . . . . .
C02R C 0.0648(7) 0.6091(8) 0.7727(18) 0.073(8) Uani 1 1 d . . . . .
C02S C -0.1263(7) 0.7101(6) 0.0381(19) 0.069(7) Uani 1 1 d . . . . .
N02T N -0.0349(7) 0.4627(7) 0.019(2) 0.103(8) Uiso 1 1 d . . . . .
C02U C 0.0656(8) 0.6064(9) 0.283(2) 0.083(9) Uani 1 1 d . . . . .
C02W C 0.0554(6) 0.6358(6) 0.022(2) 0.060(6) Uani 1 1 d . . . . .
N02X N 0.2346(6) 0.5796(6) 0.284(2) 0.089(8) Uani 1 1 d . . . . .
C02Y C 0.4532(8) 0.6004(7) 0.234(2) 0.075(8) Uani 1 1 d . . . . .
N02Z N 0.1342(5) 0.6846(6) 0.5099(16) 0.072(6) Uani 1 1 d . . . . .
C030 C 0.0597(10) 0.6754(7) 0.275(2) 0.089(9) Uani 1 1 d . . . . .
C031 C 0.2707(7) 0.6948(7) 0.7180(19) 0.066(7) Uani 1 1 d . . . . .
C032 C -0.0514(8) 0.6834(11) 0.527(3) 0.105(11) Uani 1 1 d . . . . .
C033 C -0.0084(8) 0.6517(9) 0.028(2) 0.097(10) Uani 1 1 d . . . . .
H033 H -0.0335 0.6457 0.0312 0.116 Uiso 1 1 calc R . . . .
C034 C -0.1479(10) 0.5280(6) 0.292(2) 0.087(8) Uani 1 1 d . . . . .
N035 N 0.2704(6) 0.6550(6) -0.030(2) 0.079(6) Uani 1 1 d . . . . .
C036 C 0.2327(6) 0.6625(7) -0.015(2) 0.076(8) Uani 1 1 d . . . . .
C037 C 0.0527(7) 0.6754(7) 0.7640(18) 0.062(7) Uani 1 1 d . . . . .
C038 C 0.1901(5) 0.5227(6) 0.0469(18) 0.057(6) Uani 1 1 d . . . . .
C039 C 0.2684(4) 0.5764(5) 0.7430(16) 0.069(7) Uani 1 1 d . . . . .
C05X C 0.2841(6) 0.5552(7) 0.8139(15) 0.132(14) Uani 1 1 d G . . . .
H05X H 0.2699 0.5479 0.8670 0.158 Uiso 1 1 calc R . . . .
C066 C 0.3210(6) 0.5450(7) 0.805(2) 0.40(7) Uani 1 1 d G . . . .
H066 H 0.3316 0.5308 0.8529 0.479 Uiso 1 1 calc R . . . .
N03W N 0.3423(4) 0.5559(7) 0.726(2) 0.167(16) Uani 1 1 d G . . . .
C04Y C 0.3266(5) 0.5771(6) 0.6552(17) 0.116(14) Uani 1 1 d G . . . .
H04Y H 0.3408 0.5844 0.6021 0.139 Uiso 1 1 calc R . . . .
C05L C 0.2897(5) 0.5874(5) 0.6637(15) 0.086(9) Uani 1 1 d G . . . .
H05L H 0.2792 0.6016 0.6162 0.103 Uiso 1 1 calc R . . . .
C03A C -0.0343(8) 0.6239(7) 0.534(2) 0.073(7) Uani 1 1 d . . . . .
C03B C 0.0246(7) 0.6541(9) 0.7711(18) 0.072(9) Uani 1 1 d . . . . .
C03C C -0.0939(7) 0.6806(11) 0.793(2) 0.092(11) Uani 1 1 d . . . . .
C03E C 0.0307(7) 0.6208(9) 0.280(2) 0.080(9) Uani 1 1 d . . . . .
C03F C -0.1870(11) 0.5304(14) 0.297(3) 0.16(2) Uani 1 1 d . . . . .
N03H N -0.0304(7) 0.7979(7) 0.786(3) 0.105(10) Uani 1 1 d . . . . .
C03I C -0.2018(6) 0.7114(6) 0.041(2) 0.074(8) Uani 1 1 d . . . . .
C03J C 0.0947(8) 0.6596(9) 0.275(2) 0.090(10) Uani 1 1 d . . . . .
C03K C 0.3072(6) 0.7011(5) 0.7268(17) 0.056(6) Uani 1 1 d . . . . .
F03L F 0.3797(7) 0.7198(7) 0.4734(18) 0.179(10) Uani 1 1 d . . . . .
C03M C -0.1836(7) 0.6801(7) 0.038(2) 0.076(7) Uani 1 1 d . . . . .
C03N C 0.2474(7) 0.4734(7) 0.0584(18) 0.069(8) Uani 1 1 d . . . . .
C03O C 0.0175(7) 0.6270(7) 0.029(2) 0.079(8) Uani 1 1 d . . . . .
H03O H 0.0105 0.6041 0.0347 0.095 Uiso 1 1 calc R . . . .
C03P C 0.0641(7) 0.6687(8) 0.016(2) 0.085(9) Uani 1 1 d . . . . .
H03P H 0.0888 0.6754 0.0105 0.103 Uiso 1 1 calc R . . . .
C03Q C -0.0430(7) 0.7453(9) 0.867(2) 0.085(9) Uani 1 1 d . . . . .
H03Q H -0.0400 0.7327 0.9248 0.102 Uiso 1 1 calc R . . . .
C03R C -0.1273(10) 0.5584(7) 0.292(2) 0.090(10) Uani 1 1 d . . . . .
C03S C 0.2117(6) 0.4641(6) 0.0482(18) 0.062(7) Uani 1 1 d . . . . .
C03T C -0.0615(8) 0.5255(8) 0.036(3) 0.089(8) Uiso 1 1 d . . . . .
C03U C 0.2405(8) 0.7145(8) 0.703(2) 0.080(9) Uani 1 1 d . . . . .
C03V C 0.0362(8) 0.6930(7) 0.0195(19) 0.078(8) Uani 1 1 d . . . . .
H03V H 0.0432 0.7160 0.0189 0.094 Uiso 1 1 calc R . . . .
C03Y C -0.0732(8) 0.7634(7) 0.341(2) 0.086(10) Uani 1 1 d . . . . .
H03Y H -0.0915 0.7595 0.3883 0.103 Uiso 1 1 calc R . . . .
C03Z C -0.0533(13) 0.7901(10) 0.712(3) 0.145(17) Uani 1 1 d . . . . .
H03Z H -0.0606 0.8063 0.6659 0.174 Uiso 1 1 calc R . . . .
C041 C 0.4810(8) 0.6097(7) 0.735(2) 0.081(8) Uani 1 1 d . . . . .
H041 H 0.4849 0.6333 0.7335 0.098 Uiso 1 1 calc R . . . .
C042 C 0.3136(8) 0.7378(7) 0.721(2) 0.076(8) Uani 1 1 d . . . . .
C043 C -0.1467(10) 0.5888(7) 0.2940(16) 0.088(10) Uani 1 1 d . . . . .
C045 C 0.3906(11) 0.6385(12) 0.736(2) 0.119(13) Uani 1 1 d . . . . .
C047 C -0.1868(13) 0.5863(8) 0.786(2) 0.116(15) Uani 1 1 d . . . . .
C048 C -0.1806(8) 0.7420(8) 0.033(2) 0.082(8) Uani 1 1 d . . . . .
C049 C 0.2848(8) 0.7631(7) 0.712(2) 0.075(8) Uani 1 1 d . . . . .
C04A C 0.0275(7) 0.6544(7) 0.273(2) 0.068(7) Uani 1 1 d . . . . .
C04B C 0.2028(7) 0.5088(8) 0.545(2) 0.077(8) Uani 1 1 d . . . . .
C04C C 0.4735(6) 0.6121(9) -0.020(2) 0.089(9) Uani 1 1 d . . . . .
C04D C 0.1746(8) 0.4864(8) 0.545(3) 0.086(9) Uani 1 1 d . . . . .
C04E C 0.1396(7) 0.6557(8) 0.504(3) 0.102(12) Uani 1 1 d . . . . .
C04F C -0.1330(7) 0.5574(8) 0.781(2) 0.074(8) Uani 1 1 d . . . . .
C04G C 0.2758(7) 0.6977(9) 0.216(2) 0.079(8) Uani 1 1 d . . . . .
C04H C 0.2011(7) 0.5867(7) 0.293(3) 0.088(10) Uani 1 1 d . . . . .
N04I N 0.1606(7) 0.6848(8) -0.0044(18) 0.098(8) Uani 1 1 d . . . . .
C04J C 0.4464(8) 0.5961(8) 0.738(2) 0.073(8) Uani 1 1 d . . . . .
C04K C 0.2495(8) 0.7486(10) 0.700(2) 0.099(11) Uani 1 1 d . . . . .
F04L F 0.2957(12) 0.6264(8) 0.4638(19) 0.258(19) Uani 1 1 d . . . . .
C04M C -0.0658(9) 0.7565(9) 0.708(3) 0.109(11) Uani 1 1 d . . . . .
H04M H -0.0759 0.7483 0.6499 0.130 Uiso 1 1 calc R . . . .
C04N C 0.5151(9) 0.5845(11) 0.236(4) 0.149(19) Uani 1 1 d . . . . .
H04N H 0.5401 0.5909 0.2369 0.179 Uiso 1 1 calc R . . . .
C04O C -0.0206(7) 0.7788(9) 0.191(2) 0.086(9) Uani 1 1 d . . . . .
H04O H -0.0024 0.7833 0.1441 0.103 Uiso 1 1 calc R . . . .
C04P C 0.0130(7) 0.6640(13) 0.522(2) 0.118(14) Uani 1 1 d . . . . .
C04Q C 0.4372(9) 0.6275(8) -0.021(2) 0.082(8) Uani 1 1 d . . . . .
C04R C -0.2082(9) 0.5597(10) 0.307(2) 0.088(10) Uani 1 1 d . . . . .
C04S C 0.2706(4) 0.5708(5) 0.2875(18) 0.095(11) Uani 1 1 d . . . . .
C06D C 0.2819(7) 0.5440(6) 0.3482(19) 0.150(18) Uani 1 1 d G . . . .
H06D H 0.2645 0.5325 0.3866 0.180 Uiso 1 1 calc R . . . .
C57 C 0.3192(8) 0.5345(7) 0.351(2) 0.19(3) Uani 1 1 d G . . . .
H57 H 0.3268 0.5167 0.3921 0.229 Uiso 1 1 calc R . . . .
N83 N 0.3452(5) 0.5518(8) 0.294(2) 0.20(2) Uani 1 1 d G . . . .
C91 C 0.3339(5) 0.5785(7) 0.233(2) 0.21(3) Uani 1 1 d G . . . .
H91 H 0.3513 0.5900 0.1949 0.253 Uiso 1 1 calc R . . . .
C040 C 0.2966(6) 0.5880(5) 0.2300(17) 0.097(10) Uani 1 1 d G . . . .
H040 H 0.2890 0.6059 0.1894 0.116 Uiso 1 1 calc R . . . .
C04T C -0.2088(7) 0.5549(9) 0.796(2) 0.084(9) Uani 1 1 d . . . . .
N04U N -0.0309(9) 0.8036(8) 0.254(2) 0.121(11) Uani 1 1 d . . . . .
C04W C -0.1858(7) 0.5875(7) 0.304(2) 0.076(9) Uani 1 1 d . . . . .
C04X C 0.0017(8) 0.6290(8) 0.528(2) 0.076(8) Uani 1 1 d . . . . .
C04Z C 0.1543(7) 0.5551(6) 0.531(2) 0.072(7) Uani 1 1 d . . . . .
C050 C 0.4778(8) 0.5781(8) -0.016(3) 0.090(9) Uani 1 1 d . . . . .
C051 C 0.3455(8) 0.7044(7) 0.478(2) 0.072(8) Uani 1 1 d . . . . .
C052 C 0.1708(6) 0.6543(9) 0.015(3) 0.127(16) Uani 1 1 d . . . . .
H052 H 0.1527 0.6395 0.0397 0.152 Uiso 1 1 calc R . . . .
C053 C -0.0372(8) 0.7463(8) 0.195(3) 0.097(10) Uani 1 1 d . . . . .
H053 H -0.0318 0.7296 0.1483 0.116 Uiso 1 1 calc R . . . .
C054 C 0.4881(8) 0.6102(12) 0.232(3) 0.128(15) Uani 1 1 d . . . . .
H054 H 0.4945 0.6333 0.2277 0.154 Uiso 1 1 calc R . . . .
N056 N 0.5066(8) 0.5566(13) 0.730(3) 0.133(13) Uani 1 1 d . . . . .
C057 C -0.1482(9) 0.5237(8) 0.7894(19) 0.078(8) Uani 1 1 d . . . . .
C058 C -0.0135(9) 0.6905(8) 0.520(3) 0.102(10) Uani 1 1 d . . . . .
C059 C -0.1506(6) 0.5881(8) 0.7891(19) 0.070(8) Uani 1 1 d . . . . .
C05A C 0.2519(9) 0.7531(8) 0.225(2) 0.087(10) Uani 1 1 d . . . . .
C05B C 0.2881(15) 0.7161(13) 0.466(3) 0.122(16) Uani 1 1 d . . . . .
C05C C -0.0562(7) 0.5139(8) -0.042(2) 0.091(9) Uiso 1 1 d . . . . .
H05C H -0.0615 0.5269 -0.0973 0.109 Uiso 1 1 calc R . . . .
C05D C -0.0256(9) 0.7778(8) 0.856(3) 0.097(11) Uani 1 1 d . . . . .
H05D H -0.0093 0.7847 0.9052 0.116 Uiso 1 1 calc R . . . .
C05G C -0.2424(5) 0.6286(8) 0.535(2) 0.108(10) Uiso 1 1 d . . . . .
C35 C -0.2624(8) 0.6545(6) 0.489(2) 0.147(14) Uiso 1 1 d G . . . .
H35 H -0.2501 0.6738 0.4647 0.177 Uiso 1 1 calc R . . . .
C46 C -0.3008(8) 0.6515(7) 0.4775(19) 0.187(19) Uiso 1 1 d G . . . .
H46 H -0.3141 0.6688 0.4462 0.224 Uiso 1 1 calc R . . . .
N05H N -0.3191(5) 0.6227(9) 0.513(2) 0.174(14) Uiso 1 1 d G . . . .
C05T C -0.2992(8) 0.5968(7) 0.560(2) 0.172(18) Uiso 1 1 d G . . . .
H05T H -0.3115 0.5775 0.5837 0.206 Uiso 1 1 calc R . . . .
C43 C -0.2608(8) 0.5998(6) 0.5709(18) 0.19(2) Uiso 1 1 d G . . . .
H43 H -0.2474 0.5825 0.6021 0.226 Uiso 1 1 calc R . . . .
C05I C 0.1956(9) 0.5418(10) 0.542(3) 0.115(13) Uani 1 1 d . . . . .
F05J F 0.2529(9) 0.7391(9) 0.460(2) 0.212(13) Uani 1 1 d . . . . .
C05M C 0.2441(6) 0.7198(8) 0.222(2) 0.076(8) Uani 1 1 d . . . . .
C05N C 0.3017(11) 0.6639(11) 0.467(2) 0.123(14) Uani 1 1 d . . . . .
C05P C 0.4396(9) 0.5614(10) 0.734(2) 0.107(12) Uani 1 1 d . . . . .
H05P H 0.4157 0.5521 0.7322 0.128 Uiso 1 1 calc R . . . .
C05Q C -0.0427(13) 0.4772(14) 0.100(4) 0.173(19) Uiso 1 1 d . . . . .
H05Q H -0.0401 0.4625 0.1531 0.208 Uiso 1 1 calc R . . . .
C05R C 0.5122(14) 0.5853(10) 0.734(4) 0.128(18) Uani 1 1 d . . . . .
H05R H 0.5366 0.5934 0.7372 0.154 Uiso 1 1 calc R . . . .
C05S C 0.1847(8) 0.7041(8) -0.047(3) 0.110(13) Uani 1 1 d . . . . .
H05S H 0.1776 0.7251 -0.0740 0.132 Uiso 1 1 calc R . . . .
C05U C 0.2063(6) 0.6409(8) 0.004(4) 0.18(2) Uani 1 1 d . . . . .
H05U H 0.2110 0.6175 0.0101 0.211 Uiso 1 1 calc R . . . .
C05W C 0.4751(11) 0.5427(12) 0.241(3) 0.135(16) Uani 1 1 d . . . . .
H05W H 0.4708 0.5192 0.2440 0.162 Uiso 1 1 calc R . . . .
C05Y C 0.2227(7) 0.6929(10) -0.052(2) 0.103(11) Uani 1 1 d . . . . .
H05Y H 0.2405 0.7068 -0.0821 0.124 Uiso 1 1 calc R . . . .
C05Z C 0.4107(8) 0.5735(7) -0.013(2) 0.084(8) Uani 1 1 d . . . . .
C061 C -0.0413(9) 0.4795(10) -0.053(3) 0.113(11) Uiso 1 1 d . . . . .
H061 H -0.0369 0.4705 -0.1154 0.136 Uiso 1 1 calc R . . . .
C062 C 0.2742(8) 0.686(2) 0.459(4) 0.21(4) Uani 1 1 d . . . . .
C064 C -0.0537(9) 0.7920(10) 0.330(3) 0.106(12) Uani 1 1 d . . . . .
H064 H -0.0555 0.8071 0.3825 0.128 Uiso 1 1 calc R . . . .
C065 C -0.0549(8) 0.5122(9) 0.129(2) 0.101(10) Uiso 1 1 d . . . . .
H065 H -0.0574 0.5221 0.1908 0.121 Uiso 1 1 calc R . . . .
C068 C 0.1351(9) 0.5315(7) 0.528(2) 0.089(9) Uani 1 1 d . . . . .
C06B C 0.1401(9) 0.4998(8) 0.533(2) 0.095(10) Uani 1 1 d . . . . .
C20 C 0.3967(7) 0.6437(7) 0.222(2) 0.071(8) Uani 1 1 d . . . . .
C0AA C 0.4037(7) 0.6090(8) -0.017(2) 0.083(8) Uani 1 1 d . . . . .
C3AA C 0.4476(8) 0.5591(7) -0.019(2) 0.087(9) Uani 1 1 d . . . . .
C32 C 0.3006(9) 0.6425(9) -0.018(2) 0.097(10) Uani 1 1 d . . . . .
C40 C 0.4714(12) 0.5416(10) 0.734(4) 0.157(19) Uani 1 1 d . . . . .
H40 H 0.4693 0.5177 0.7353 0.189 Uiso 1 1 calc R . . . .
C41 C 0.2856(10) 0.7646(8) 0.218(3) 0.096(10) Uani 1 1 d . . . . .
C56 C -0.1886(12) 0.5247(7) 0.795(2) 0.103(11) Uani 1 1 d . . . . .
C27 C 0.3416(9) 0.6708(9) 0.473(2) 0.111(12) Uani 1 1 d . . . . .
C31 C 0.4408(11) 0.5661(7) 0.238(3) 0.131(15) Uani 1 1 d . . . . .
H31 H 0.4161 0.5589 0.2388 0.157 Uiso 1 1 calc R . . . .
C36 C 0.3191(13) 0.7270(10) 0.464(2) 0.110(13) Uani 1 1 d . . . . .
N36 N 0.5069(9) 0.5518(8) 0.239(3) 0.128(12) Uani 1 1 d . . . . .
C24 C -0.1736(8) 0.6314(8) 0.542(2) 0.090(10) Uani 1 1 d . . . . .
C30 C 0.4070(6) 0.6079(6) 0.474(2) 0.027(6) Uiso 1 1 d . . . . .
C2AA C 0.4742(10) 0.6395(8) 0.483(2) 0.150(15) Uiso 1 1 d . . . . .
H2AA H 0.4587 0.6587 0.4834 0.180 Uiso 1 1 calc R . . . .
C42 C 0.4589(7) 0.6068(10) 0.477(2) 0.153(15) Uiso 1 1 d G . . . .
C067 C 0.4820(12) 0.5781(7) 0.477(2) 0.186(19) Uiso 1 1 d G . . . .
H067 H 0.4718 0.5562 0.4730 0.224 Uiso 1 1 calc R . . . .
C63 C 0.5204(11) 0.5822(11) 0.483(3) 0.26(3) Uiso 1 1 d G . . . .
H63 H 0.5359 0.5631 0.4834 0.313 Uiso 1 1 calc R . . . .
N67 N 0.5357(6) 0.6150(14) 0.490(3) 0.39(4) Uiso 1 1 d G . . . .
C71 C 0.5126(11) 0.6436(9) 0.490(3) 0.28(3) Uiso 1 1 d G . . . .
H71 H 0.5228 0.6655 0.4939 0.336 Uiso 1 1 calc R . . . .
N37 N 0.4139(7) 0.6147(7) 0.474(2) 0.058(8) Uiso 1 1 d . . . . .
C5 C 0.1321(7) 0.7178(5) 0.5062(18) 0.078(8) Uiso 1 1 d . . . . .
C6 C 0.1543(6) 0.7373(7) 0.4439(18) 0.155(15) Uiso 1 1 d G . . . .
H6 H 0.1735 0.7269 0.4089 0.186 Uiso 1 1 calc R . . . .
C7 C 0.1480(9) 0.7724(7) 0.434(2) 0.50(7) Uiso 1 1 d G . . . .
H7 H 0.1628 0.7854 0.3923 0.600 Uiso 1 1 calc R . . . .
N2 N 0.1193(10) 0.7879(5) 0.486(3) 0.193(15) Uiso 1 1 d G . . . .
C1AA C 0.0971(7) 0.7685(8) 0.549(2) 0.25(3) Uiso 1 1 d G . . . .
H1AA H 0.0780 0.7789 0.5837 0.304 Uiso 1 1 calc R . . . .
C9 C 0.1035(6) 0.7334(8) 0.5586(18) 0.174(18) Uiso 1 1 d G . . . .
H9 H 0.0886 0.7204 0.6002 0.209 Uiso 1 1 calc R . . . .


_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 C01V 1.98(2) . ?
Au01 C038 2.03(2) . ?
Au02 C01Y 2.06(2) . ?
Au02 C026 2.03(3) . ?
Au03 C02D 1.92(3) . ?
Au03 C043 2.07(2) . ?
Au04 Au07 3.2344(16) . ?
Au04 C027 2.02(2) . ?
Au04 C04H 1.93(2) . ?
Au05 C02N 2.07(3) . ?
Au05 C20 1.90(2) . ?
Au06 C03K 1.98(2) . ?
Au06 C045 1.88(5) . ?
Au07 Au08 3.2768(16) . ?
Au07 C04E 1.94(3) . ?
Au07 C04Z 2.03(2) . ?
Au08 C01W 2.05(3) . ?
Au08 C02B 2.01(5) . ?
Au09 C02L 2.05(3) . ?
Au09 C24 2.02(3) . ?
Au0A C03C 2.12(4) . ?
Au0A C059 2.01(3) . ?
Au0B C0AA 1.98(2) . ?
Au0B C32 1.95(3) . ?
Cl0D C02K 1.68(2) . ?
Cl0E C03E 1.71(3) . ?
Cl0F C04X 1.69(3) . ?
Cl0G C057 1.65(3) . ?
Cl0H C03I 1.71(2) . ?
Cl0I C03S 1.75(2) . ?
Cl0J C034 1.73(3) . ?
Cl0K C030 1.76(3) . ?
Cl0L C02M 1.76(3) . ?
Cl0M C049 1.72(3) . ?
Cl0N C06B 1.85(3) . ?
Cl0O C04C 1.74(3) . ?
Au0P C27 1.94(3) . ?
Au0P C30 1.48(2) . ?
Au0P N37 1.45(3) . ?
Cl0Q C02Q 1.72(3) . ?
Cl0R C41 1.77(3) . ?
Cl0S C04B 1.75(3) . ?
Cl0T C05M 1.67(3) . ?
Cl0U C037 1.75(3) . ?
Cl0V C058 1.75(3) . ?
Cl0W C04T 1.72(3) . ?
Cl0X C03U 1.65(3) . ?
Cl0Y C04R 1.64(3) . ?
Cl00 C3AA 1.75(3) . ?
F010 C02S 1.41(3) . ?
Cl11 C36 1.74(4) . ?
F012 C04A 1.35(3) . ?
F013 C02E 1.27(3) . ?
F014 C02I 1.42(4) . ?
F015 C03J 1.35(3) . ?
F016 C02C 1.34(2) . ?
Cl01 C062 1.71(5) . ?
F018 C03R 1.24(3) . ?
F019 C02G 1.33(3) . ?
F01A C02R 1.45(3) . ?
F01B C03A 1.29(3) . ?
F01C C048 1.28(3) . ?
F01D C032 1.28(4) . ?
F01E C03N 1.33(2) . ?
F01F C050 1.31(3) . ?
F01G C042 1.42(3) . ?
F01H C03B 1.32(3) . ?
F01I C03M 1.31(3) . ?
F01J C02U 1.30(3) . ?
N01K C02P 1.23(3) . ?
N01K C03C 1.09(4) . ?
N01L C02D 1.11(3) . ?
N01L C02J 1.55(4) . ?
F01M C04D 1.39(3) . ?
F01N C04F 1.41(3) . ?
F01O C04W 1.39(3) . ?
F01P C05I 1.38(3) . ?
F01Q C031 1.38(3) . ?
F01R C04G 1.39(3) . ?
N01S C02B 1.08(4) . ?
N01S C039 1.39(3) . ?
N01T C01V 1.07(3) . ?
N01T C02W 1.50(3) . ?
F01U C04P 1.39(3) . ?
C01W C02I 1.35(4) . ?
C01W C02R 1.38(4) . ?
F01X C068 1.44(3) . ?
C01Y C02S 1.47(3) . ?
C01Y C03M 1.33(3) . ?
F01Z C56 1.38(3) . ?
F020 C03F 1.42(4) . ?
N021 C033 1.39(4) . ?
N021 C03V 1.27(3) . ?
N022 C045 1.18(4) . ?
N022 C04J 1.42(4) . ?
N023 C02Y 1.48(4) . ?
N023 C20 1.16(3) . ?
F025 C04Q 1.33(3) . ?
C026 N02F 1.13(3) . ?
C027 C02U 1.47(4) . ?
C027 C03J 1.31(4) . ?
F028 C05Z 1.37(3) . ?
F029 C047 1.33(3) . ?
F02A C04K 1.42(3) . ?
C02C C038 1.42(3) . ?
C02C C03S 1.30(3) . ?
C02E C02N 1.39(4) . ?
C02E C41 1.38(4) . ?
N02F C03T 1.46(4) . ?
C02G C02Q 1.39(3) . ?
C02G C038 1.40(3) . ?
F02H C05A 1.35(3) . ?
C02I C037 1.32(4) . ?
C02J C03Y 1.41(4) . ?
C02J C053 1.36(4) . ?
C02K C02S 1.38(3) . ?
C02K C048 1.34(3) . ?
C02L C032 1.37(4) . ?
C02L C03A 1.41(4) . ?
C02M C02R 1.32(3) . ?
C02M C03B 1.36(4) . ?
C02N C04G 1.37(3) . ?
N02O C05G 1.40(2) . ?
N02O C24 1.08(3) . ?
C02P C03Q 1.34(4) . ?
C02P C04M 1.47(4) . ?
C02Q C03N 1.43(4) . ?
N02T C05Q 1.27(5) . ?
N02T C061 1.20(4) . ?
C02U C03E 1.37(4) . ?
C02W C03O 1.41(3) . ?
C02W C03P 1.32(3) . ?
N02X C04H 1.24(3) . ?
N02X C04S 1.34(3) . ?
C02Y C054 1.31(4) . ?
C02Y C31 1.41(4) . ?
N02Z C04E 1.14(3) . ?
N02Z C5 1.30(3) . ?
C030 C03J 1.40(4) . ?
C030 C04A 1.42(4) . ?
C031 C03K 1.34(3) . ?
C031 C03U 1.34(4) . ?
C032 C058 1.39(4) . ?
C033 C03O 1.34(3) . ?
C034 C03F 1.41(5) . ?
C034 C03R 1.40(4) . ?
N035 C036 1.40(3) . ?
N035 C32 1.20(3) . ?
C036 C05U 1.29(4) . ?
C036 C05Y 1.34(4) . ?
C037 C03B 1.31(4) . ?
C039 C05X 1.3900 . ?
C039 C05L 1.3900 . ?
C05X C066 1.3900 . ?
C066 N03W 1.3900 . ?
N03W C04Y 1.3900 . ?
C04Y C05L 1.3900 . ?
C03A C04X 1.31(3) . ?
C03E C04A 1.32(4) . ?
C03F C04R 1.38(6) . ?
N03H C03Z 1.33(4) . ?
N03H C05D 1.25(4) . ?
C03I C03M 1.38(3) . ?
C03I C048 1.42(4) . ?
C03K C042 1.45(3) . ?
F03L C051 1.37(3) . ?
C03N C03S 1.34(3) . ?
C03P C03V 1.38(3) . ?
C03Q C05D 1.42(4) . ?
C03R C043 1.37(4) . ?
C03T C05C 1.17(4) . ?
C03T C065 1.39(4) . ?
C03U C04K 1.37(4) . ?
C03Y C064 1.33(4) . ?
C03Z C04M 1.38(5) . ?
C041 C04J 1.35(3) . ?
C041 C05R 1.47(5) . ?
C042 C049 1.43(4) . ?
C043 C04W 1.41(4) . ?
C047 C04T 1.46(5) . ?
C047 C059 1.30(5) . ?
C049 C04K 1.40(4) . ?
C04B C04D 1.33(4) . ?
C04B C05I 1.31(4) . ?
C04C C04Q 1.44(3) . ?
C04C C050 1.33(4) . ?
C04D C06B 1.35(4) . ?
C04F C057 1.42(4) . ?
C04F C059 1.36(4) . ?
C04G C05M 1.43(4) . ?
N04I C052 1.27(4) . ?
N04I C05S 1.28(3) . ?
C04J C05P 1.37(4) . ?
F04L C05N 1.47(4) . ?
C04N C054 1.40(5) . ?
C04N N36 1.31(5) . ?
C04O N04U 1.34(4) . ?
C04O C053 1.40(4) . ?
C04P C04X 1.43(5) . ?
C04P C058 1.40(4) . ?
C04Q C0AA 1.40(4) . ?
C04R C04W 1.35(4) . ?
C04S C06D 1.3900 . ?
C04S C040 1.3900 . ?
C06D C57 1.3900 . ?
C57 N83 1.3900 . ?
N83 C91 1.3900 . ?
C91 C040 1.3900 . ?
C04T C56 1.38(4) . ?
N04U C064 1.39(4) . ?
C04Z C05I 1.58(4) . ?
C04Z C068 1.14(3) . ?
C050 C3AA 1.31(4) . ?
C051 C27 1.32(4) . ?
C051 C36 1.31(5) . ?
C052 C05U 1.38(4) . ?
N056 C05R 1.14(5) . ?
N056 C40 1.39(5) . ?
C057 C56 1.45(4) . ?
C05A C05M 1.32(4) . ?
C05A C41 1.29(4) . ?
C05B F05J 1.55(5) . ?
C05B C062 1.29(8) . ?
C05B C36 1.19(5) . ?
C05C C061 1.45(4) . ?
C05G C35 1.3900 . ?
C05G C43 1.3900 . ?
C35 C46 1.3900 . ?
C46 N05H 1.3900 . ?
N05H C05T 1.3900 . ?
C05T C43 1.3900 . ?
C05N C062 1.30(7) . ?
C05N C27 1.46(4) . ?
C05P C40 1.38(4) . ?
C05Q C065 1.48(5) . ?
C05S C05Y 1.43(4) . ?
C05W C31 1.53(5) . ?
C05W N36 1.20(4) . ?
C05Z C0AA 1.40(4) . ?
C05Z C3AA 1.44(3) . ?
C068 C06B 1.25(4) . ?
C30 C42 1.86(3) . ?
C2AA C42 1.3900 . ?
C2AA C71 1.3900 . ?
C42 C067 1.3900 . ?
C42 N37 1.65(3) . ?
C067 C63 1.3900 . ?
C63 N67 1.3900 . ?
N67 C71 1.3900 . ?
C5 C6 1.3900 . ?
C5 C9 1.3900 . ?
C6 C7 1.3900 . ?
C7 N2 1.3900 . ?
N2 C1AA 1.3900 . ?
C1AA C9 1.3900 . ?

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
C01V Au01 C038 174.2(12) . . ?
C026 Au02 C01Y 177.7(12) . . ?
C02D Au03 C043 178.0(14) . . ?
C027 Au04 Au07 89.6(8) . . ?
C04H Au04 Au07 89.2(11) . . ?
C04H Au04 C027 174.9(12) . . ?
C20 Au05 C02N 173.3(12) . . ?
C045 Au06 C03K 177.1(12) . . ?
Au04 Au07 Au08 176.32(4) . . ?
C04E Au07 Au04 85.4(10) . . ?
C04E Au07 Au08 95.3(11) . . ?
C04E Au07 C04Z 177.3(14) . . ?
C04Z Au07 Au04 92.0(8) . . ?
C04Z Au07 Au08 87.3(8) . . ?
C01W Au08 Au07 93.9(9) . . ?
C02B Au08 Au07 88.9(10) . . ?
C02B Au08 C01W 175.5(12) . . ?
C24 Au09 C02L 174.9(12) . . ?
C059 Au0A C03C 177.5(11) . . ?
C32 Au0B C0AA 172.0(13) . . ?
C30 Au0P C27 165.1(15) . . ?
N37 Au0P C27 177.1(16) . . ?
N37 Au0P C30 14.1(14) . . ?
C03C N01K C02P 172(3) . . ?
C02D N01L C02J 173(3) . . ?
C02B N01S C039 177(4) . . ?
C01V N01T C02W 173(3) . . ?
N01T C01V Au01 169(3) . . ?
C02I C01W Au08 126(2) . . ?
C02I C01W C02R 110(3) . . ?
C02R C01W Au08 123(2) . . ?
C02S C01Y Au02 120.4(16) . . ?
C03M C01Y Au02 123.7(18) . . ?
C03M C01Y C02S 115(2) . . ?
C03V N021 C033 117(2) . . ?
C045 N022 C04J 171(4) . . ?
C20 N023 C02Y 173(3) . . ?
N02F C026 Au02 172(3) . . ?
C02U C027 Au04 122(2) . . ?
C03J C027 Au04 124(2) . . ?
C03J C027 C02U 114(2) . . ?
N01S C02B Au08 174(4) . . ?
F016 C02C C038 115(2) . . ?
C03S C02C F016 120(3) . . ?
C03S C02C C038 125(2) . . ?
N01L C02D Au03 176(3) . . ?
F013 C02E C02N 119(3) . . ?
F013 C02E C41 123(3) . . ?
C41 C02E C02N 117(3) . . ?
C026 N02F C03T 171(4) . . ?
F019 C02G C02Q 114(2) . . ?
F019 C02G C038 123(2) . . ?
C02Q C02G C038 123(3) . . ?
C01W C02I F014 112(3) . . ?
C037 C02I F014 121(3) . . ?
C037 C02I C01W 127(3) . . ?
C03Y C02J N01L 117(2) . . ?
C053 C02J N01L 116(2) . . ?
C053 C02J C03Y 126(3) . . ?
C02S C02K Cl0D 118(2) . . ?
C048 C02K Cl0D 126(2) . . ?
C048 C02K C02S 116(2) . . ?
C032 C02L Au09 118(2) . . ?
C032 C02L C03A 119(2) . . ?
C03A C02L Au09 121.9(19) . . ?
C02R C02M Cl0L 125(3) . . ?
C02R C02M C03B 115(3) . . ?
C03B C02M Cl0L 119(2) . . ?
C02E C02N Au05 123(2) . . ?
C04G C02N Au05 121(3) . . ?
C04G C02N C02E 116(3) . . ?
C24 N02O C05G 174(3) . . ?
N01K C02P C03Q 125(3) . . ?
N01K C02P C04M 122(3) . . ?
C03Q C02P C04M 113(3) . . ?
C02G C02Q Cl0Q 122(2) . . ?
C02G C02Q C03N 118(2) . . ?
C03N C02Q Cl0Q 120.3(17) . . ?
C01W C02R F01A 118(2) . . ?
C02M C02R F01A 114(3) . . ?
C02M C02R C01W 127(3) . . ?
F010 C02S C01Y 114(2) . . ?
C02K C02S F010 122(2) . . ?
C02K C02S C01Y 124(2) . . ?
C061 N02T C05Q 115(4) . . ?
F01J C02U C027 116(3) . . ?
F01J C02U C03E 121(3) . . ?
C03E C02U C027 124(3) . . ?
C03O C02W N01T 117(2) . . ?
C03P C02W N01T 125(2) . . ?
C03P C02W C03O 118(2) . . ?
C04H N02X C04S 172(3) . . ?
C054 C02Y N023 121(3) . . ?
C054 C02Y C31 125(3) . . ?
C31 C02Y N023 113(3) . . ?
C04E N02Z C5 171(3) . . ?
C03J C030 Cl0K 120(3) . . ?
C03J C030 C04A 119(3) . . ?
C04A C030 Cl0K 121(2) . . ?
C03K C031 F01Q 115(2) . . ?
C03K C031 C03U 134(3) . . ?
C03U C031 F01Q 111(2) . . ?
F01D C032 C02L 122(3) . . ?
F01D C032 C058 120(3) . . ?
C02L C032 C058 117(3) . . ?
C03O C033 N021 121(3) . . ?
C03F C034 Cl0J 124(3) . . ?
C03R C034 Cl0J 118(3) . . ?
C03R C034 C03F 118(3) . . ?
C32 N035 C036 160(3) . . ?
C05U C036 N035 127(3) . . ?
C05U C036 C05Y 117(2) . . ?
C05Y C036 N035 113(3) . . ?
C02I C037 Cl0U 120(2) . . ?
C03B C037 Cl0U 121(2) . . ?
C03B C037 C02I 118(3) . . ?
C02C C038 Au01 123.4(15) . . ?
C02G C038 Au01 123.2(18) . . ?
C02G C038 C02C 113(2) . . ?
C05X C039 N01S 120.5(19) . . ?
C05X C039 C05L 120.0 . . ?
C05L C039 N01S 119.5(19) . . ?
C039 C05X C066 120.0 . . ?
N03W C066 C05X 120.0 . . ?
C04Y N03W C066 120.0 . . ?
N03W C04Y C05L 120.0 . . ?
C04Y C05L C039 120.0 . . ?
F01B C03A C02L 119(2) . . ?
F01B C03A C04X 114(3) . . ?
C04X C03A C02L 126(3) . . ?
F01H C03B C02M 119(3) . . ?
C037 C03B F01H 119(3) . . ?
C037 C03B C02M 122(2) . . ?
N01K C03C Au0A 176(3) . . ?
C02U C03E Cl0E 122(3) . . ?
C04A C03E Cl0E 119(2) . . ?
C04A C03E C02U 119(3) . . ?
C034 C03F F020 112(4) . . ?
C04R C03F F020 120(3) . . ?
C04R C03F C034 128(3) . . ?
C05D N03H C03Z 121(3) . . ?
C03M C03I Cl0H 123(2) . . ?
C03M C03I C048 119(2) . . ?
C048 C03I Cl0H 117(2) . . ?
F015 C03J C030 117(3) . . ?
C027 C03J F015 119(2) . . ?
C027 C03J C030 125(3) . . ?
C031 C03K Au06 130.2(19) . . ?
C031 C03K C042 109(2) . . ?
C042 C03K Au06 120.3(18) . . ?
F01I C03M C01Y 122(2) . . ?
F01I C03M C03I 116(2) . . ?
C01Y C03M C03I 123(2) . . ?
F01E C03N C02Q 116(2) . . ?
F01E C03N C03S 124(3) . . ?
C03S C03N C02Q 119(2) . . ?
C033 C03O C02W 120(3) . . ?
C02W C03P C03V 120(3) . . ?
C02P C03Q C05D 119(3) . . ?
F018 C03R C034 123(3) . . ?
F018 C03R C043 119(3) . . ?
C043 C03R C034 117(3) . . ?
C02C C03S Cl0I 119.9(18) . . ?
C02C C03S C03N 122(2) . . ?
C03N C03S Cl0I 118(2) . . ?
C05C C03T N02F 111(3) . . ?
C05C C03T C065 131(3) . . ?
C065 C03T N02F 118(3) . . ?
C031 C03U Cl0X 130(2) . . ?
C031 C03U C04K 111(2) . . ?
C04K C03U Cl0X 118(2) . . ?
N021 C03V C03P 125(3) . . ?
C064 C03Y C02J 108(3) . . ?
N03H C03Z C04M 116(4) . . ?
C04J C041 C05R 117(3) . . ?
F01G C042 C03K 117(2) . . ?
F01G C042 C049 118(2) . . ?
C049 C042 C03K 125(2) . . ?
C03R C043 Au03 122(3) . . ?
C03R C043 C04W 118(2) . . ?
C04W C043 Au03 120(2) . . ?
N022 C045 Au06 175(4) . . ?
F029 C047 C04T 110(4) . . ?
C059 C047 F029 123(3) . . ?
C059 C047 C04T 126(3) . . ?
F01C C048 C02K 117(3) . . ?
F01C C048 C03I 121(2) . . ?
C02K C048 C03I 122(2) . . ?
C042 C049 Cl0M 120(2) . . ?
C04K C049 Cl0M 127(2) . . ?
C04K C049 C042 113(2) . . ?
F012 C04A C030 119(2) . . ?
C03E C04A F012 120(2) . . ?
C03E C04A C030 120(3) . . ?
C04D C04B Cl0S 123(3) . . ?
C05I C04B Cl0S 117(3) . . ?
C05I C04B C04D 119(3) . . ?
C04Q C04C Cl0O 116(3) . . ?
C050 C04C Cl0O 123(2) . . ?
C050 C04C C04Q 121(3) . . ?
C04B C04D F01M 116(3) . . ?
C04B C04D C06B 116(3) . . ?
C06B C04D F01M 128(3) . . ?
N02Z C04E Au07 169(3) . . ?
F01N C04F C057 110(2) . . ?
C059 C04F F01N 121(2) . . ?
C059 C04F C057 129(2) . . ?
F01R C04G C05M 115(2) . . ?
C02N C04G F01R 120(3) . . ?
C02N C04G C05M 125(3) . . ?
N02X C04H Au04 168(3) . . ?
C052 N04I C05S 117(3) . . ?
C041 C04J N022 120(3) . . ?
C041 C04J C05P 123(3) . . ?
C05P C04J N022 116(3) . . ?
C03U C04K F02A 123(3) . . ?
C03U C04K C049 127(2) . . ?
C049 C04K F02A 110(3) . . ?
C03Z C04M C02P 123(3) . . ?
N36 C04N C054 123(3) . . ?
N04U C04O C053 120(3) . . ?
F01U C04P C04X 122(3) . . ?
F01U C04P C058 117(4) . . ?
C058 C04P C04X 121(3) . . ?
F025 C04Q C04C 121(3) . . ?
F025 C04Q C0AA 115(2) . . ?
C0AA C04Q C04C 124(3) . . ?
C03F C04R Cl0Y 120(3) . . ?
C04W C04R Cl0Y 131(3) . . ?
C04W C04R C03F 109(3) . . ?
N02X C04S C06D 120(2) . . ?
N02X C04S C040 120(2) . . ?
C06D C04S C040 120.0 . . ?
C57 C06D C04S 120.0 . . ?
C06D C57 N83 120.0 . . ?
C57 N83 C91 120.0 . . ?
C040 C91 N83 120.0 . . ?
C91 C040 C04S 120.0 . . ?
C047 C04T Cl0W 125(3) . . ?
C56 C04T Cl0W 120(3) . . ?
C56 C04T C047 115(3) . . ?
C04O N04U C064 114(3) . . ?
F01O C04W C043 119(2) . . ?
C04R C04W F01O 112(3) . . ?
C04R C04W C043 129(3) . . ?
C03A C04X Cl0F 129(3) . . ?
C03A C04X C04P 115(3) . . ?
C04P C04X Cl0F 116(2) . . ?
C05I C04Z Au07 116.7(18) . . ?
C068 C04Z Au07 135(3) . . ?
C068 C04Z C05I 108(3) . . ?
F01F C050 C04C 121(3) . . ?
F01F C050 C3AA 122(3) . . ?
C3AA C050 C04C 118(3) . . ?
C27 C051 F03L 122(3) . . ?
C36 C051 F03L 110(3) . . ?
C36 C051 C27 126(3) . . ?
N04I C052 C05U 126(3) . . ?
C02J C053 C04O 118(3) . . ?
C02Y C054 C04N 117(4) . . ?
C05R N056 C40 125(4) . . ?
C04F C057 Cl0G 129(2) . . ?
C04F C057 C56 111(2) . . ?
C56 C057 Cl0G 120(2) . . ?
C032 C058 Cl0V 119(3) . . ?
C032 C058 C04P 121(3) . . ?
C04P C058 Cl0V 120(3) . . ?
C047 C059 Au0A 123(2) . . ?
C047 C059 C04F 115(3) . . ?
C04F C059 Au0A 121.9(17) . . ?
C05M C05A F02H 117(3) . . ?
C41 C05A F02H 120(3) . . ?
C41 C05A C05M 122(3) . . ?
C062 C05B F05J 102(4) . . ?
C36 C05B F05J 124(5) . . ?
C36 C05B C062 133(6) . . ?
C03T C05C C061 121(4) . . ?
N03H C05D C03Q 126(4) . . ?
C35 C05G N02O 122(2) . . ?
C35 C05G C43 120.0 . . ?
C43 C05G N02O 117(2) . . ?
C05G C35 C46 120.0 . . ?
N05H C46 C35 120.0 . . ?
C46 N05H C05T 120.0 . . ?
C43 C05T N05H 120.0 . . ?
C05T C43 C05G 120.0 . . ?
F01P C05I C04Z 115(3) . . ?
C04B C05I F01P 123(3) . . ?
C04B C05I C04Z 121(2) . . ?
C04G C05M Cl0T 121(3) . . ?
C05A C05M Cl0T 124(2) . . ?
C05A C05M C04G 115(3) . . ?
C062 C05N F04L 122(4) . . ?
C062 C05N C27 129(4) . . ?
C27 C05N F04L 109(4) . . ?
C04J C05P C40 114(3) . . ?
N02T C05Q C065 135(5) . . ?
N056 C05R C041 120(4) . . ?
N04I C05S C05Y 119(3) . . ?
C036 C05U C052 117(3) . . ?
N36 C05W C31 126(4) . . ?
C036 C05Y C05S 120(3) . . ?
F028 C05Z C0AA 121(2) . . ?
F028 C05Z C3AA 116(2) . . ?
C0AA C05Z C3AA 123(3) . . ?
N02T C061 C05C 119(3) . . ?
C05B C062 Cl01 139(5) . . ?
C05B C062 C05N 108(4) . . ?
C05N C062 Cl01 113(6) . . ?
C03Y C064 N04U 132(3) . . ?
C03T C065 C05Q 98(3) . . ?
C04Z C068 F01X 114(3) . . ?
C04Z C068 C06B 135(4) . . ?
C06B C068 F01X 112(3) . . ?
C04D C06B Cl0N 111(3) . . ?
C068 C06B Cl0N 128(3) . . ?
C068 C06B C04D 121(3) . . ?
N023 C20 Au05 174(3) . . ?
C04Q C0AA Au0B 126(2) . . ?
C04Q C0AA C05Z 111(2) . . ?
C05Z C0AA Au0B 123(2) . . ?
C050 C3AA Cl00 119(2) . . ?
C050 C3AA C05Z 123(3) . . ?
C05Z C3AA Cl00 118(2) . . ?
N035 C32 Au0B 167(3) . . ?
C05P C40 N056 121(4) . . ?
C02E C41 Cl0R 112(3) . . ?
C05A C41 Cl0R 123(3) . . ?
C05A C41 C02E 125(3) . . ?
F01Z C56 C057 116(3) . . ?
C04T C56 F01Z 120(4) . . ?
C04T C56 C057 123(3) . . ?
C051 C27 Au0P 124(3) . . ?
C051 C27 C05N 107(3) . . ?
C05N C27 Au0P 129(3) . . ?
C02Y C31 C05W 108(3) . . ?
C051 C36 Cl11 122(3) . . ?
C05B C36 Cl11 121(4) . . ?
C05B C36 C051 116(4) . . ?
C05W N36 C04N 120(4) . . ?
N02O C24 Au09 176(3) . . ?
Au0P C30 C42 126.9(19) . . ?
C42 C2AA C71 120.0 . . ?
C2AA C42 C30 112(3) . . ?
C2AA C42 N37 103(3) . . ?
C067 C42 C30 128(3) . . ?
C067 C42 C2AA 120.0 . . ?
C067 C42 N37 137(3) . . ?
N37 C42 C30 9.4(14) . . ?
C42 C067 C63 120.0 . . ?
N67 C63 C067 120.0 . . ?
C63 N67 C71 120.0 . . ?
N67 C71 C2AA 120.0 . . ?
Au0P N37 C42 150(2) . . ?
N02Z C5 C6 122(2) . . ?
N02Z C5 C9 117(2) . . ?
C6 C5 C9 120.0 . . ?
C5 C6 C7 120.0 . . ?
N2 C7 C6 120.0 . . ?
C7 N2 C1AA 120.0 . . ?
N2 C1AA C9 120.0 . . ?
C1AA C9 C5 120.0 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.220 1765.7 228.3 ?
2 0.000 0.500 0.530 172.6 14.6 ?
3 0.500 0.500 -0.281 1765.7 228.9 ?
4 0.500 0.000 0.470 172.6 14.4 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
