# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2025754'
loop_
_audit_author_name
_audit_author_address
'Marconi N. Penas-Defrutos'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2020-08-27 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;
_audit_creation_date             2020-08-27
_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         'Au2 C24 Cl10 F12'
_chemical_formula_sum            'C24 Au2 Cl10 F12'
_chemical_formula_weight         1264.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 Au2 Cl10 F12'
_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'
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                   9.7169(8)
_cell_length_b                   10.6308(6)
_cell_length_c                   11.5370(7)
_cell_angle_alpha                104.586(5)
_cell_angle_beta                 110.708(7)
_cell_angle_gamma                96.983(6)
_cell_volume                     1049.23(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4010
_cell_measurement_temperature    294
_cell_measurement_theta_max      26.5300
_cell_measurement_theta_min      3.0440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.689
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.294
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (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_primary    colourless
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             580
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -5 -12 0.0396
0 5 12 0.0073
-4 -12 12 0.1550
1 0 -15 0.0462
-13 1 10 0.0565
13 -4 -9 0.0542
-9 -5 -4 0.0369
-9 4 -8 0.0740
0 15 -7 0.1160

_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.047
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
-0.0000 -5.0000 -12.0000 0.8383 0.2772 0.4745
0.0000 5.0000 12.0000 -0.8383 -0.2772 -0.4745
-4.0000 -12.0000 12.0000 -0.5536 -0.1608 0.8064
1.0000 -0.0000 -15.0000 0.9622 0.2753 0.1383
-13.0000 1.0000 10.0000 -0.1512 -0.9489 0.2621
13.0000 -4.0000 -9.0000 0.1061 0.9977 -0.0717
-9.0000 -5.0000 -4.0000 0.6667 -0.3806 0.6902
-9.0000 4.0000 -8.0000 0.8687 -0.5127 0.1304
-0.0000 15.0000 -7.0000 0.3590 -0.2154 -0.9291

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.521
_diffrn_reflns_theta_min         2.035
_diffrn_ambient_temperature      294
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  62.00   1.00   42.81    --  -10.11  57.00 -30.00   92
  2  ω     -6.00  20.00   1.00   42.81    --   11.75 -99.00 120.00   26
  3  ω    -74.00  18.00   1.00   42.81    --  -10.11 -77.00  60.00   92
  4  ω    -77.00  17.00   1.00   42.81    --  -10.11 -57.00-180.00   94
;
_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      -0.0403428000
_diffrn_orient_matrix_UB_12      -0.0072571000
_diffrn_orient_matrix_UB_13      -0.0668354000
_diffrn_orient_matrix_UB_21      0.0603518000
_diffrn_orient_matrix_UB_22      -0.0210441000
_diffrn_orient_matrix_UB_23      -0.0143279000
_diffrn_orient_matrix_UB_31      -0.0341840000
_diffrn_orient_matrix_UB_32      -0.0673032000
_diffrn_orient_matrix_UB_33      -0.0114959000
_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                3676
_reflns_number_total             4941
_reflns_odcompleteness_completeness 99.98
_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.
 
 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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (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         0.998
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4941
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      0.966
_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)+(0.0225P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0689
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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 0.09793(2) 0.11867(2) 0.15368(2) 0.05806(9) Uani 1 1 d . . . . .
Cl15 Cl 0.3249(3) -0.0465(2) 0.5950(2) 0.1319(8) Uani 1 1 d . . . . .
Cl5 Cl 0.2242(3) 0.66661(17) 0.2136(3) 0.1405(9) Uani 1 1 d . . . . .
Cl3 Cl 0.6838(2) 0.4493(2) 0.42370(19) 0.1217(7) Uani 1 1 d . . . . .
Cl1 Cl -0.0637(2) -0.10038(14) 0.06604(13) 0.0898(5) Uani 1 1 d . . . . .
Cl13 Cl 0.0121(2) 0.3348(2) 0.6171(2) 0.1344(8) Uani 1 1 d . . . . .
F12 F -0.0073(4) 0.3000(3) 0.3522(3) 0.0872(10) Uani 1 1 d . . . . .
F6 F 0.0440(4) 0.3965(3) 0.1354(4) 0.0918(10) Uani 1 1 d . . . . .
F14 F 0.1778(5) 0.1434(5) 0.7068(4) 0.1300(16) Uani 1 1 d . . . . .
F16 F 0.2668(4) -0.0297(3) 0.3343(4) 0.0908(10) Uani 1 1 d . . . . .
F2 F 0.4437(4) 0.2093(3) 0.3204(3) 0.0891(10) Uani 1 1 d . . . . .
F4 F 0.5361(5) 0.6608(3) 0.3583(4) 0.1353(17) Uani 1 1 d . . . . .
C11 C 0.1264(5) 0.1333(4) 0.3382(4) 0.0517(12) Uani 1 1 d . . . . .
C2 C 0.3918(6) 0.3148(5) 0.2955(5) 0.0650(14) Uani 1 1 d . . . . .
C12 C 0.0679(6) 0.2188(5) 0.4071(5) 0.0623(14) Uani 1 1 d . . . . .
C16 C 0.2065(6) 0.0536(5) 0.3987(5) 0.0647(14) Uani 1 1 d . . . . .
C4 C 0.4398(9) 0.5409(6) 0.3152(6) 0.086(2) Uani 1 1 d . . . . .
C6 C 0.1917(6) 0.4076(5) 0.2029(5) 0.0634(14) Uani 1 1 d . . . . .
C15 C 0.2254(6) 0.0541(6) 0.5232(6) 0.0749(16) Uani 1 1 d . . . . .
C13 C 0.0840(6) 0.2243(6) 0.5318(6) 0.0737(16) Uani 1 1 d . . . . .
C14 C 0.1614(8) 0.1404(7) 0.5864(6) 0.085(2) Uani 1 1 d . . . . .
C3 C 0.4967(6) 0.4356(6) 0.3406(5) 0.0765(17) Uani 1 1 d . . . . .
C5 C 0.2882(8) 0.5312(5) 0.2450(6) 0.0818(18) Uani 1 1 d . . . . .
C1 C 0.2403(6) 0.2985(4) 0.2265(4) 0.0530(12) 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 Cl1 2.3904(14) 2 ?
Au1 Cl1 2.3902(12) . ?
Au1 C11 2.010(5) . ?
Au1 C1 2.000(4) . ?
Cl15 C15 1.701(6) . ?
Cl5 C5 1.707(6) . ?
Cl3 C3 1.697(6) . ?
Cl1 Au1 2.3904(14) 2 ?
Cl13 C13 1.714(6) . ?
F12 C12 1.335(6) . ?
F6 C6 1.342(6) . ?
F14 C14 1.333(7) . ?
F16 C16 1.335(6) . ?
F2 C2 1.338(6) . ?
F4 C4 1.345(6) . ?
C11 C12 1.364(7) . ?
C11 C16 1.373(7) . ?
C2 C3 1.389(7) . ?
C2 C1 1.368(7) . ?
C12 C13 1.377(8) . ?
C16 C15 1.381(8) . ?
C4 C3 1.359(9) . ?
C4 C5 1.383(9) . ?
C6 C5 1.378(7) . ?
C6 C1 1.358(7) . ?
C15 C14 1.372(9) . ?
C13 C14 1.367(9) . ?

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
Cl1 Au1 Cl1 86.54(5) . 2 ?
C11 Au1 Cl1 93.25(13) . . ?
C11 Au1 Cl1 179.78(13) . 2 ?
C1 Au1 Cl1 177.60(15) . . ?
C1 Au1 Cl1 93.02(14) . 2 ?
C1 Au1 C11 87.18(18) . . ?
Au1 Cl1 Au1 93.45(5) . 2 ?
C12 C11 Au1 122.8(4) . . ?
C12 C11 C16 117.7(5) . . ?
C16 C11 Au1 119.4(4) . . ?
F2 C2 C3 117.6(5) . . ?
F2 C2 C1 119.0(4) . . ?
C1 C2 C3 123.5(6) . . ?
F12 C12 C11 119.2(5) . . ?
F12 C12 C13 118.7(5) . . ?
C11 C12 C13 122.1(6) . . ?
F16 C16 C11 119.0(5) . . ?
F16 C16 C15 118.3(5) . . ?
C11 C16 C15 122.7(5) . . ?
F4 C4 C3 118.4(7) . . ?
F4 C4 C5 118.0(7) . . ?
C3 C4 C5 123.6(5) . . ?
F6 C6 C5 117.7(5) . . ?
F6 C6 C1 119.5(4) . . ?
C1 C6 C5 122.8(6) . . ?
C16 C15 Cl15 121.4(5) . . ?
C14 C15 Cl15 121.8(5) . . ?
C14 C15 C16 116.8(6) . . ?
C12 C13 Cl13 121.1(6) . . ?
C14 C13 Cl13 121.0(5) . . ?
C14 C13 C12 117.9(5) . . ?
F14 C14 C15 118.2(7) . . ?
F14 C14 C13 119.0(7) . . ?
C13 C14 C15 122.8(6) . . ?
C2 C3 Cl3 121.4(6) . . ?
C4 C3 Cl3 122.7(5) . . ?
C4 C3 C2 115.9(6) . . ?
C4 C5 Cl5 121.4(5) . . ?
C6 C5 Cl5 121.8(6) . . ?
C6 C5 C4 116.9(6) . . ?
C2 C1 Au1 121.3(4) . . ?
C6 C1 Au1 121.3(4) . . ?
C6 C1 C2 117.4(5) . . ?

_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 0.500 -0.558 0.000 316.9 55.2 ?

_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 1.766
_oxdiff_exptl_absorpt_empirical_full_min 0.673
####################################################################### 
# 
# 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_3-OH2
_database_code_depnum_ccdc_archive 'CCDC 2025757'
loop_
_audit_author_name
_audit_author_address
'Marconi N. Penas-Defrutos'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2020-08-27 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;
_audit_creation_date             2020-08-27
_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         'C18 H2 Au Cl6 F9 O, 2(C4 H10 O)'
_chemical_formula_sum            'C26 H22 Au Cl6 F9 O3'
_chemical_formula_weight         963.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 Au2 Cl12 F18'
_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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.801(4)
_cell_length_b                   12.593(3)
_cell_length_c                   17.029(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.43(2)
_cell_angle_gamma                90
_cell_volume                     3418.6(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1743
_cell_measurement_temperature    294
_cell_measurement_theta_max      23.7610
_cell_measurement_theta_min      2.7260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.849
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.323
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (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_primary    colourless
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
19 -1 6 0.0346
-9 -14 -7 0.1185
-8 1 24 0.1412
7 1 -24 0.1280
-15 -13 13 0.0837
14 14 -10 0.0763
11 15 3 0.0938
14 -11 6 0.0594
15 12 3 0.0791
-19 2 -6 0.0557

_exptl_crystal_size_max          0.393
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.094
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
19.1232 -0.9629 5.5648 -0.8651 0.0169 0.4903
-9.2721 -14.0042 -6.7871 0.0815 -0.2245 -0.9733
-8.4525 0.9906 23.9029 -0.2860 0.9480 0.1567
7.4693 1.0056 -23.8782 0.3822 -0.9284 -0.0861
-14.8147 -13.0095 13.1037 -0.2052 0.5512 -0.7988
13.8904 14.0076 -10.1158 0.1915 -0.4298 0.8628
11.1905 15.0054 2.7970 -0.0162 0.0670 1.0144
14.0406 -10.9617 5.6327 -0.9903 0.0198 -0.1028
15.1649 12.0157 2.7119 -0.2494 0.0125 0.9685
-19.1148 1.9619 -5.5620 0.8954 -0.0122 -0.4430

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7035
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.572
_diffrn_reflns_theta_min         2.061
_diffrn_ambient_temperature      294
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  60.00   1.00   95.73    --  -10.11  37.00   0.00   90
  2  ω    -20.00  46.00   1.00   95.73    --   11.82 -99.00 -90.00   66
;
_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      -0.0361224000
_diffrn_orient_matrix_UB_12      0.0307059000
_diffrn_orient_matrix_UB_13      -0.0260107000
_diffrn_orient_matrix_UB_21      -0.0093934000
_diffrn_orient_matrix_UB_22      0.0047343000
_diffrn_orient_matrix_UB_23      0.0361427000
_diffrn_orient_matrix_UB_31      0.0241830000
_diffrn_orient_matrix_UB_32      0.0471152000
_diffrn_orient_matrix_UB_33      0.0131563000
_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                2475
_reflns_number_total             3940
_reflns_odcompleteness_completeness 99.02
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (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         1.598
_refine_diff_density_min         -1.727
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3940
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+22.2605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1419
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C21-C22
 1.54 with sigma of 0.02
 C23-C24
 1.54 with sigma of 0.02
3. Others
 Fixed Sof: H1A(0.5) H1B(0.5)
4.a Rotating group:
 O1(H1A,H1B)
4.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B)
4.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.5000 0.57533(4) 0.2500 0.0662(2) Uani 1 2 d S T P . .
Cl5 Cl 0.8502(2) 0.6584(3) 0.4615(3) 0.1354(13) Uani 1 1 d . . . . .
Cl13 Cl 0.4378(2) 0.9680(3) 0.3670(2) 0.1196(11) Uani 1 1 d . . . . .
Cl3 Cl 0.6711(3) 0.4990(4) 0.61649(19) 0.1482(15) Uani 1 1 d . . . . .
F12 F 0.4496(4) 0.7373(5) 0.3551(4) 0.0921(17) Uani 1 1 d . . . . .
F6 F 0.6905(4) 0.6449(6) 0.3039(4) 0.106(2) Uani 1 1 d . . . . .
F14 F 0.5000 1.0598(7) 0.2500 0.123(3) Uani 1 2 d S T P . .
F2 F 0.5338(4) 0.5137(6) 0.4396(4) 0.106(2) Uani 1 1 d . . . . .
F4 F 0.8188(4) 0.5784(7) 0.6052(5) 0.143(3) Uani 1 1 d . . . . .
O1 O 0.5000 0.4104(8) 0.2500 0.101(3) Uani 1 2 d S T P . .
H1A H 0.5525 0.3815 0.2695 0.151 Uiso 0.5 1 d GR . . . .
H1B H 0.4693 0.3815 0.1956 0.151 Uiso 0.5 1 d GR . . . .
O2 O 0.3820(8) 0.2900(8) 0.1399(8) 0.138(4) Uani 1 1 d . . . . .
C2 C 0.6066(6) 0.5465(9) 0.4426(6) 0.080(3) Uani 1 1 d . . . . .
C11 C 0.5000 0.7333(10) 0.2500 0.056(3) Uani 1 2 d S T P . .
C5 C 0.7571(6) 0.6144(8) 0.4554(8) 0.083(3) Uani 1 1 d . . . . .
C22 C 0.3930(14) 0.2222(18) 0.0786(14) 0.201(11) Uani 1 1 d D . . . .
H22A H 0.3435 0.2262 0.0225 0.241 Uiso 1 1 calc R . . . .
H22B H 0.3989 0.1495 0.0991 0.241 Uiso 1 1 calc R . . . .
C21 C 0.4666(19) 0.2512(18) 0.0665(15) 0.221(12) Uani 1 1 d D . . . .
H21A H 0.4561 0.3166 0.0344 0.331 Uiso 1 1 calc GR . . . .
H21B H 0.4782 0.1962 0.0343 0.331 Uiso 1 1 calc GR . . . .
H21C H 0.5141 0.2598 0.1227 0.331 Uiso 1 1 calc GR . . . .
C24 C 0.2877(17) 0.325(2) 0.1984(18) 0.254(14) Uani 1 1 d D . . . .
H24A H 0.2299 0.3395 0.1598 0.381 Uiso 1 1 calc GR . . . .
H24B H 0.3191 0.3901 0.2116 0.381 Uiso 1 1 calc GR . . . .
H24C H 0.2919 0.2941 0.2517 0.381 Uiso 1 1 calc GR . . . .
C3 C 0.6761(7) 0.5434(9) 0.5230(6) 0.086(3) Uani 1 1 d . . . . .
C1 C 0.6075(5) 0.5772(7) 0.3669(5) 0.061(2) Uani 1 1 d . . . . .
C4 C 0.7505(7) 0.5807(10) 0.5283(7) 0.094(3) Uani 1 1 d . . . . .
C12 C 0.4749(6) 0.7918(8) 0.3022(5) 0.070(2) Uani 1 1 d . . . . .
C23 C 0.3209(15) 0.2527(19) 0.1569(19) 0.237(13) Uani 1 1 d D . . . .
H23A H 0.3418 0.1906 0.1940 0.285 Uiso 1 1 calc R . . . .
H23B H 0.2753 0.2295 0.1021 0.285 Uiso 1 1 calc R . . . .
C6 C 0.6836(6) 0.6120(8) 0.3759(6) 0.078(3) Uani 1 1 d . . . . .
C14 C 0.5000 0.9525(13) 0.2500 0.085(4) Uani 1 2 d S T P . .
C13 C 0.4722(6) 0.9001(8) 0.3015(7) 0.075(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 O1 2.077(10) . ?
Au1 C11 1.989(12) . ?
Au1 C1 2.058(7) 2_655 ?
Au1 C1 2.058(7) . ?
Cl5 C5 1.706(11) . ?
Cl13 C13 1.719(10) . ?
Cl3 C3 1.727(11) . ?
F12 C12 1.358(10) . ?
F6 C6 1.350(11) . ?
F14 C14 1.351(16) . ?
F2 C2 1.340(11) . ?
F4 C4 1.333(11) . ?
O1 H1A 0.9159 . ?
O1 H1B 0.9155 . ?
O2 C22 1.43(2) . ?
O2 C23 1.33(3) . ?
C2 C3 1.377(13) . ?
C2 C1 1.352(13) . ?
C11 C12 1.374(11) 2_655 ?
C11 C12 1.374(11) . ?
C5 C4 1.367(16) . ?
C5 C6 1.403(13) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.460(17) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C23 1.433(17) . ?
C3 C4 1.369(16) . ?
C1 C6 1.367(13) . ?
C12 C13 1.364(13) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C14 C13 1.356(12) 2_655 ?
C14 C13 1.356(12) . ?

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
C11 Au1 O1 180.0 . . ?
C11 Au1 C1 89.4(2) . . ?
C11 Au1 C1 89.4(2) . 2_655 ?
C1 Au1 O1 90.6(2) . . ?
C1 Au1 O1 90.6(2) 2_655 . ?
C1 Au1 C1 178.7(5) . 2_655 ?
Au1 O1 H1A 113.4 . . ?
Au1 O1 H1B 113.4 . . ?
H1A O1 H1B 105.2 . . ?
C23 O2 C22 109.9(16) . . ?
F2 C2 C3 117.0(9) . . ?
F2 C2 C1 118.2(8) . . ?
C1 C2 C3 124.7(10) . . ?
C12 C11 Au1 122.4(6) 2_655 . ?
C12 C11 Au1 122.4(6) . . ?
C12 C11 C12 115.1(12) 2_655 . ?
C4 C5 Cl5 121.3(9) . . ?
C4 C5 C6 116.8(10) . . ?
C6 C5 Cl5 121.9(10) . . ?
O2 C22 H22A 109.2 . . ?
O2 C22 H22B 109.2 . . ?
O2 C22 C21 112.2(19) . . ?
H22A C22 H22B 107.9 . . ?
C21 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
C2 C3 Cl3 122.3(9) . . ?
C4 C3 Cl3 119.7(8) . . ?
C4 C3 C2 118.0(10) . . ?
C2 C1 Au1 121.3(7) . . ?
C2 C1 C6 114.6(8) . . ?
C6 C1 Au1 124.1(7) . . ?
F4 C4 C5 119.3(12) . . ?
F4 C4 C3 119.4(12) . . ?
C5 C4 C3 121.2(9) . . ?
F12 C12 C11 117.2(9) . . ?
F12 C12 C13 119.3(9) . . ?
C13 C12 C11 123.5(10) . . ?
O2 C23 C24 116(2) . . ?
O2 C23 H23A 108.3 . . ?
O2 C23 H23B 108.3 . . ?
C24 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
F6 C6 C5 116.5(10) . . ?
F6 C6 C1 119.0(8) . . ?
C1 C6 C5 124.5(10) . . ?
F14 C14 C13 119.1(7) . 2_655 ?
F14 C14 C13 119.1(7) . . ?
C13 C14 C13 121.8(15) 2_655 . ?
C12 C13 Cl13 120.9(8) . . ?
C14 C13 Cl13 121.1(9) . . ?
C14 C13 C12 118.0(11) . . ?

_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 2.227
_oxdiff_exptl_absorpt_empirical_full_min 0.685
####################################################################### 
# 
# 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 2025755'
loop_
_audit_author_name
_audit_author_address
'Marconi N. Penas-Defrutos'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2020-08-27 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;
_audit_creation_date             2020-08-27
_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         '2(Au0.5 C6 Cl3 F3), C16 H36 N'
_chemical_formula_sum            'C28 H36 Au Cl6 F6 N'
_chemical_formula_weight         910.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H36 Au Cl6 F6 N'
_chemical_oxdiff_usercomment     yellow
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                   10.2702(7)
_cell_length_b                   12.5565(9)
_cell_length_c                   16.0292(11)
_cell_angle_alpha                103.351(6)
_cell_angle_beta                 101.635(6)
_cell_angle_gamma                110.575(6)
_cell_volume                     1789.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4788
_cell_measurement_temperature    294
_cell_measurement_theta_max      25.7860
_cell_measurement_theta_min      2.5660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.608
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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    1.689
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.4819
_exptl_crystal_size_mid          0.2124
_exptl_crystal_size_min          0.0441
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.821
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14323
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.821
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.816
_diffrn_reflns_theta_min         2.217
_diffrn_ambient_temperature      294
_diffrn_detector_area_resol_mean 10.4757
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.821
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -12.00   79.00   1.0000   20.0700
omega____ theta____ kappa____ phi______ frames
    -       11.9027   57.0000   90.0000 91

#__ type_ start__ end____ width___ exp.time_
  2 omega  -15.00   77.00   1.0000   20.0700
omega____ theta____ kappa____ phi______ frames
    -       11.9027   77.0000 -150.0000 92

#__ type_ start__ end____ width___ exp.time_
  3 omega  -60.00   37.00   1.0000   20.0700
omega____ theta____ kappa____ phi______ frames
    -       11.9027  -57.0000  -60.0000 97
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0515034000
_diffrn_orient_matrix_UB_12      0.0330840000
_diffrn_orient_matrix_UB_13      -0.0183175000
_diffrn_orient_matrix_UB_21      0.0522547000
_diffrn_orient_matrix_UB_22      0.0293410000
_diffrn_orient_matrix_UB_23      0.0436063000
_diffrn_orient_matrix_UB_31      0.0252843000
_diffrn_orient_matrix_UB_32      -0.0461239000
_diffrn_orient_matrix_UB_33      -0.0072138000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5024
_reflns_number_total             8424
_reflns_odcompleteness_completeness 99.96
_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, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.697
_refine_diff_density_min         -1.690
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         8424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.017
_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)+(0.0311P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.1130
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C21(H21A,H21B), C22(H22A,
 H22B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C32(H32A,H32B,
 H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.0000 0.0000 0.5000 0.05172(12) Uani 1 2 d S T P . .
Cl1A Cl -0.2016(2) 0.00812(15) 0.53344(17) 0.0884(7) Uani 1 1 d . . . . .
Cl5A Cl 0.0653(3) 0.42826(18) 0.41053(17) 0.0994(7) Uani 1 1 d . . . . .
Cl3A Cl 0.3555(2) 0.47377(16) 0.74574(16) 0.0908(7) Uani 1 1 d . . . . .
F6A F -0.0367(5) 0.1706(3) 0.3851(3) 0.0829(12) Uani 1 1 d . . . . .
F4A F 0.2607(5) 0.5551(3) 0.5970(3) 0.0941(15) Uani 1 1 d . . . . .
F2A F 0.2209(5) 0.2120(3) 0.6761(3) 0.0825(12) Uani 1 1 d . . . . .
C1A C 0.0871(7) 0.1826(5) 0.5272(5) 0.0551(17) Uani 1 1 d . . . . .
C6A C 0.0554(7) 0.2402(6) 0.4681(5) 0.0584(17) Uani 1 1 d . . . . .
C5A C 0.1115(8) 0.3637(6) 0.4882(6) 0.0647(19) Uani 1 1 d . . . . .
C4A C 0.2043(8) 0.4335(5) 0.5733(6) 0.066(2) Uani 1 1 d . . . . .
C3A C 0.2422(7) 0.3836(5) 0.6373(5) 0.0590(18) Uani 1 1 d . . . . .
C2A C 0.1864(7) 0.2611(5) 0.6138(5) 0.0549(17) Uani 1 1 d . . . . .
Au1B Au 1.0000 1.0000 1.0000 0.05305(12) Uani 1 2 d S T P . .
Cl1B Cl 1.2172(2) 0.99956(15) 0.98898(15) 0.0809(6) Uani 1 1 d . . . . .
Cl3B Cl 0.8268(3) 0.49881(16) 0.93838(17) 0.1009(7) Uani 1 1 d . . . . .
Cl5B Cl 0.6501(2) 0.63750(17) 0.65921(13) 0.0910(6) Uani 1 1 d . . . . .
F2B F 0.9636(5) 0.7556(3) 1.0347(3) 0.0941(14) Uani 1 1 d . . . . .
F4B F 0.6782(4) 0.4681(3) 0.7525(3) 0.0875(14) Uani 1 1 d . . . . .
F6B F 0.8132(5) 0.8771(3) 0.7919(3) 0.0770(11) Uani 1 1 d . . . . .
C1B C 0.8945(7) 0.8248(5) 0.9166(5) 0.0570(17) Uani 1 1 d . . . . .
C2B C 0.8930(8) 0.7294(5) 0.9472(5) 0.0635(18) Uani 1 1 d . . . . .
C3B C 0.8212(8) 0.6099(5) 0.8930(5) 0.0619(18) Uani 1 1 d . . . . .
C4B C 0.7487(7) 0.5847(5) 0.8070(5) 0.0592(18) Uani 1 1 d . . . . .
C5B C 0.7430(7) 0.6722(5) 0.7702(4) 0.0584(17) Uani 1 1 d . . . . .
C6B C 0.8162(7) 0.7904(5) 0.8280(5) 0.0558(16) Uani 1 1 d . . . . .
N1 N 0.5011(5) 0.0165(3) 0.7548(3) 0.0429(11) Uani 1 1 d . . . . .
C33 C 0.6662(6) 0.0882(4) 0.7782(4) 0.0480(14) Uani 1 1 d . . . . .
H33A H 0.7063 0.1282 0.8430 0.058 Uiso 1 1 calc R . . . .
H33B H 0.7093 0.0319 0.7626 0.058 Uiso 1 1 calc R . . . .
C34 C 0.7131(7) 0.1821(5) 0.7327(5) 0.0593(17) Uani 1 1 d . . . . .
H34A H 0.6715 0.2396 0.7477 0.071 Uiso 1 1 calc R . . . .
H34B H 0.6772 0.1435 0.6678 0.071 Uiso 1 1 calc R . . . .
C35 C 0.8785(7) 0.2471(5) 0.7634(5) 0.072(2) Uani 1 1 d . . . . .
H35A H 0.9197 0.1889 0.7497 0.086 Uiso 1 1 calc R . . . .
H35B H 0.9138 0.2866 0.8282 0.086 Uiso 1 1 calc R . . . .
C36 C 0.9294(8) 0.3404(6) 0.7172(6) 0.091(3) Uani 1 1 d . . . . .
H36A H 0.9067 0.3003 0.6540 0.137 Uiso 1 1 calc GR . . . .
H36B H 1.0332 0.3869 0.7433 0.137 Uiso 1 1 calc GR . . . .
H36C H 0.8805 0.3928 0.7253 0.137 Uiso 1 1 calc GR . . . .
C21 C 0.4256(7) 0.0989(4) 0.7780(4) 0.0493(15) Uani 1 1 d . . . . .
H21A H 0.3213 0.0498 0.7608 0.059 Uiso 1 1 calc R . . . .
H21B H 0.4400 0.1520 0.7421 0.059 Uiso 1 1 calc R . . . .
C22 C 0.4777(8) 0.1757(5) 0.8771(4) 0.0622(18) Uani 1 1 d . . . . .
H22A H 0.4581 0.1240 0.9138 0.075 Uiso 1 1 calc R . . . .
H22B H 0.5824 0.2239 0.8961 0.075 Uiso 1 1 calc R . . . .
C23 C 0.3998(9) 0.2573(6) 0.8904(5) 0.086(2) Uani 1 1 d . . . . .
H23A H 0.2951 0.2085 0.8687 0.103 Uiso 1 1 calc R . . . .
H23B H 0.4218 0.3098 0.8544 0.103 Uiso 1 1 calc R . . . .
C24 C 0.4424(10) 0.3340(6) 0.9880(6) 0.098(3) Uani 1 1 d . . . . .
H24A H 0.3946 0.3875 0.9919 0.146 Uiso 1 1 calc GR . . . .
H24B H 0.5465 0.3802 1.0107 0.146 Uiso 1 1 calc GR . . . .
H24C H 0.4131 0.2828 1.0232 0.146 Uiso 1 1 calc GR . . . .
C25 C 0.4834(7) -0.0687(5) 0.8098(4) 0.0506(15) Uani 1 1 d . . . . .
H25A H 0.5269 -0.0209 0.8733 0.061 Uiso 1 1 calc R . . . .
H25B H 0.5380 -0.1160 0.7959 0.061 Uiso 1 1 calc R . . . .
C26 C 0.3263(7) -0.1547(5) 0.7946(5) 0.0638(19) Uani 1 1 d . . . . .
H26A H 0.2687 -0.1095 0.8066 0.077 Uiso 1 1 calc R . . . .
H26B H 0.2827 -0.2078 0.7324 0.077 Uiso 1 1 calc R . . . .
C27 C 0.3280(8) -0.2282(5) 0.8580(5) 0.073(2) Uani 1 1 d . . . . .
H27A H 0.3878 -0.2715 0.8462 0.087 Uiso 1 1 calc R . . . .
H27B H 0.3724 -0.1740 0.9198 0.087 Uiso 1 1 calc R . . . .
C28 C 0.1769(9) -0.3171(6) 0.8473(6) 0.097(3) Uani 1 1 d . . . . .
H28A H 0.1354 -0.3750 0.7877 0.145 Uiso 1 1 calc GR . . . .
H28B H 0.1161 -0.2752 0.8567 0.145 Uiso 1 1 calc GR . . . .
H28C H 0.1828 -0.3578 0.8909 0.145 Uiso 1 1 calc GR . . . .
C29 C 0.4320(6) -0.0519(4) 0.6546(4) 0.0467(14) Uani 1 1 d . . . . .
H29A H 0.3273 -0.0935 0.6425 0.056 Uiso 1 1 calc R . . . .
H29B H 0.4475 0.0060 0.6227 0.056 Uiso 1 1 calc R . . . .
C30 C 0.4873(7) -0.1430(5) 0.6161(4) 0.0538(16) Uani 1 1 d . . . . .
H30A H 0.4661 -0.2053 0.6440 0.065 Uiso 1 1 calc R . . . .
H30B H 0.5925 -0.1037 0.6292 0.065 Uiso 1 1 calc R . . . .
C31 C 0.4145(8) -0.1991(5) 0.5148(4) 0.072(2) Uani 1 1 d . . . . .
H31A H 0.4339 -0.1359 0.4878 0.086 Uiso 1 1 calc R . . . .
H31B H 0.3095 -0.2387 0.5024 0.086 Uiso 1 1 calc R . . . .
C32 C 0.4675(9) -0.2902(6) 0.4713(5) 0.087(3) Uani 1 1 d . . . . .
H32A H 0.4191 -0.3222 0.4074 0.130 Uiso 1 1 calc GR . . . .
H32B H 0.4455 -0.3546 0.4963 0.130 Uiso 1 1 calc GR . . . .
H32C H 0.5712 -0.2515 0.4828 0.130 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 Cl1A 2.2708(18) 2_556 ?
Au1A Cl1A 2.2708(18) . ?
Au1A C1A 2.046(6) 2_556 ?
Au1A C1A 2.046(6) . ?
Cl5A C5A 1.712(7) . ?
Cl3A C3A 1.734(8) . ?
F6A C6A 1.343(8) . ?
F4A C4A 1.355(6) . ?
F2A C2A 1.341(7) . ?
C1A C6A 1.373(9) . ?
C1A C2A 1.424(9) . ?
C6A C5A 1.381(8) . ?
C5A C4A 1.368(10) . ?
C4A C3A 1.379(10) . ?
C3A C2A 1.364(8) . ?
Au1B Cl1B 2.2746(19) 2_777 ?
Au1B Cl1B 2.2746(19) . ?
Au1B C1B 2.045(6) . ?
Au1B C1B 2.045(6) 2_777 ?
Cl3B C3B 1.728(7) . ?
Cl5B C5B 1.712(7) . ?
F2B C2B 1.346(8) . ?
F4B C4B 1.356(6) . ?
F6B C6B 1.352(7) . ?
C1B C2B 1.392(9) . ?
C1B C6B 1.365(9) . ?
C2B C3B 1.383(9) . ?
C3B C4B 1.332(10) . ?
C4B C5B 1.374(9) . ?
C5B C6B 1.388(8) . ?
N1 C33 1.530(7) . ?
N1 C21 1.521(6) . ?
N1 C25 1.523(6) . ?
N1 C29 1.514(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.514(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.515(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.523(9) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.525(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.510(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.516(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.525(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.524(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.507(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.511(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.518(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.521(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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
Cl1A Au1A Cl1A 180.00(12) 2_556 . ?
C1A Au1A Cl1A 89.46(16) 2_556 2_556 ?
C1A Au1A Cl1A 89.46(16) . . ?
C1A Au1A Cl1A 90.54(16) 2_556 . ?
C1A Au1A Cl1A 90.54(16) . 2_556 ?
C1A Au1A C1A 180.0 2_556 . ?
C6A C1A Au1A 125.2(5) . . ?
C6A C1A C2A 114.5(6) . . ?
C2A C1A Au1A 120.3(5) . . ?
F6A C6A C1A 117.1(6) . . ?
F6A C6A C5A 118.3(6) . . ?
C1A C6A C5A 124.6(7) . . ?
C6A C5A Cl5A 121.5(6) . . ?
C4A C5A Cl5A 120.8(5) . . ?
C4A C5A C6A 117.7(7) . . ?
F4A C4A C5A 120.1(7) . . ?
F4A C4A C3A 118.1(7) . . ?
C5A C4A C3A 121.9(6) . . ?
C4A C3A Cl3A 121.1(5) . . ?
C2A C3A Cl3A 120.5(6) . . ?
C2A C3A C4A 118.4(7) . . ?
F2A C2A C1A 118.2(5) . . ?
F2A C2A C3A 118.8(6) . . ?
C3A C2A C1A 122.9(6) . . ?
Cl1B Au1B Cl1B 180.0 . 2_777 ?
C1B Au1B Cl1B 90.29(19) . 2_777 ?
C1B Au1B Cl1B 90.30(19) 2_777 . ?
C1B Au1B Cl1B 89.70(19) 2_777 2_777 ?
C1B Au1B Cl1B 89.71(19) . . ?
C1B Au1B C1B 180.0 2_777 . ?
C2B C1B Au1B 122.1(5) . . ?
C6B C1B Au1B 123.8(5) . . ?
C6B C1B C2B 114.1(6) . . ?
F2B C2B C1B 117.8(6) . . ?
F2B C2B C3B 118.7(6) . . ?
C3B C2B C1B 123.5(7) . . ?
C2B C3B Cl3B 119.5(6) . . ?
C4B C3B Cl3B 122.3(5) . . ?
C4B C3B C2B 118.2(6) . . ?
F4B C4B C5B 118.0(7) . . ?
C3B C4B F4B 119.1(6) . . ?
C3B C4B C5B 122.8(6) . . ?
C4B C5B Cl5B 121.9(5) . . ?
C4B C5B C6B 116.4(6) . . ?
C6B C5B Cl5B 121.7(5) . . ?
F6B C6B C1B 118.3(5) . . ?
F6B C6B C5B 116.7(6) . . ?
C1B C6B C5B 124.9(6) . . ?
C21 N1 C33 111.4(4) . . ?
C21 N1 C25 111.0(4) . . ?
C25 N1 C33 105.5(4) . . ?
C29 N1 C33 111.1(4) . . ?
C29 N1 C21 106.5(4) . . ?
C29 N1 C25 111.5(4) . . ?
N1 C33 H33A 108.3 . . ?
N1 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 N1 115.9(5) . . ?
C34 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
C33 C34 C35 110.0(6) . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C34 C35 C36 111.3(6) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C21 H21A 108.5 . . ?
N1 C21 H21B 108.5 . . ?
N1 C21 C22 115.2(5) . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 C21 110.0(6) . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C22 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
C22 C23 C24 113.2(7) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 H25A 108.4 . . ?
N1 C25 H25B 108.4 . . ?
N1 C25 C26 115.4(5) . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
C25 C26 H26A 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
C27 C26 C25 108.5(6) . . ?
C27 C26 H26A 110.0 . . ?
C27 C26 H26B 110.0 . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 C26 112.5(7) . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 H29A 108.3 . . ?
N1 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C30 C29 N1 116.1(5) . . ?
C30 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C29 C30 C31 110.1(5) . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C30 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C30 C31 C32 112.8(6) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
10 -1 -20 0.1072 10.0000 -1.0000 -20.0000 0.8483 -0.3789 0.4432
-10 1 20 0.1052 -10.0000 1.0000 20.0000 -0.8483 0.3789 -0.4432
-5 17 -11 0.1160 -5.0000 17.0000 -11.0000 0.5064 -0.2421 -0.8312
-1 -15 2 0.0221 -1.0000 -15.0000 2.0000 -0.5844 -0.4052 0.6521
1 15 -2 0.0221 1.0000 15.0000 -2.0000 0.5844 0.4052 -0.6521
7 -7 17 0.2062 7.0000 -7.0000 17.0000 -0.1825 0.9017 0.3772

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2025756'
loop_
_audit_author_name
_audit_author_address
'Marconi N. Penas-Defrutos'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2020-08-27 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;
_audit_creation_date             2020-08-27
_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         'Au C12 Cl6 F6, C16 H36 N'
_chemical_formula_sum            'C28 H36 Au Cl6 F6 N'
_chemical_formula_weight         910.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H36 Au Cl6 F6 N'
_chemical_oxdiff_usercomment     colorless
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                   9.7193(6)
_cell_length_b                   12.2962(7)
_cell_length_c                   15.3889(9)
_cell_angle_alpha                100.005(5)
_cell_angle_beta                 97.584(5)
_cell_angle_gamma                99.628(5)
_cell_volume                     1760.92(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3940
_cell_measurement_temperature    294
_cell_measurement_theta_max      24.9720
_cell_measurement_theta_min      3.6700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.684
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.354
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (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    1.717
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             892
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 -8 3 0.1200
1 16 -1 0.0286
-13 8 -3 0.1380
0 -2 21 0.1650
0 -17 -1 0.0648
-4 -15 4 0.0803
0 2 -21 0.1650

_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.104
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
13.0000 -8.0000 3.0000 0.1641 0.6837 0.7372
1.0000 16.0000 -1.0000 0.9032 -0.2515 -0.2247
-13.0000 8.0000 -3.0000 -0.1641 -0.6837 -0.7372
-0.0000 -2.0000 21.0000 0.1573 0.8358 -0.4864
0.0000 -17.0000 -1.0000 -0.9398 0.2246 0.3443
-4.0000 -15.0000 4.0000 -0.9403 0.2483 -0.0216
0.0000 2.0000 -21.0000 -0.1573 -0.8358 0.4864

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12295
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.600
_diffrn_reflns_theta_min         3.428
_diffrn_ambient_temperature      294
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  63.00   1.00    7.50    --  -10.64  57.00-180.00   98
  2  ω    -77.00  17.00   1.00    7.50    --  -10.64 -57.00  30.00   94
  3  ω     34.00  99.00   1.00    7.50    --   12.20-178.00  30.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0432544000
_diffrn_orient_matrix_UB_12      0.0545376000
_diffrn_orient_matrix_UB_13      0.0126862000
_diffrn_orient_matrix_UB_21      0.0342342000
_diffrn_orient_matrix_UB_22      -0.0154645000
_diffrn_orient_matrix_UB_23      0.0383285000
_diffrn_orient_matrix_UB_31      0.0509037000
_diffrn_orient_matrix_UB_32      -0.0187862000
_diffrn_orient_matrix_UB_33      -0.0249498000
_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                5286
_reflns_number_total             8033
_reflns_odcompleteness_completeness 98.58
_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 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (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         2.121
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         8033
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.156
_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)+(0.0819P)²+3.6201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1769
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C31-C32
 1.45 with sigma of 0.02
 C35-C36
 1.4 with sigma of 0.02
 C36-C35 = C36-H36A = C36-H36B = C36-H36C
 1.5 with sigma of 0.02
3. Restrained angles
 C33-C34-C35
 fixed at 109 with sigma of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C22(H22A,H22B), C23(H23A,H23B), C21(H21A,H21B), C35(H35A,
 H35B), C31(H31A,H31B), C33(H33A,H33B), C26(H26A,H26B), C30(H30A,H30B),
 C25(H25A,H25B), C29(H29A,H29B), C27(H27A,H27B)
4.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C36(H36A,H36B,H36C), C28(H28A,H28B,H28C), C32(H32A,H32B,
 H32C)
;
_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 0.85305(4) 0.68335(3) 0.78113(2) 0.05573(16) Uani 1 1 d . . . . .
Cl13 Cl 1.0246(3) 0.6806(3) 0.44423(17) 0.0777(8) Uani 1 1 d . . . . .
Cl15 Cl 0.7685(4) 1.0124(3) 0.5742(2) 0.0870(9) Uani 1 1 d . . . . .
Cl2 Cl 0.8166(4) 0.5919(3) 0.89873(17) 0.0958(10) Uani 1 1 d . . . . .
Cl1 Cl 1.0335(4) 0.8216(3) 0.87026(18) 0.0922(10) Uani 1 1 d . . . . .
Cl5 Cl 0.3018(3) 0.5591(4) 0.5770(3) 0.1048(11) Uani 1 1 d . . . . .
Cl3 Cl 0.6051(4) 0.2376(3) 0.5980(3) 0.1071(12) Uani 1 1 d . . . . .
F2 F 0.8227(6) 0.4234(5) 0.7050(4) 0.0659(14) Uani 1 1 d . . . . .
F12 F 0.9861(6) 0.6083(5) 0.6113(4) 0.0673(14) Uani 1 1 d . . . . .
F14 F 0.9012(6) 0.8829(5) 0.4447(4) 0.0748(16) Uani 1 1 d . . . . .
F16 F 0.7698(7) 0.9027(5) 0.7277(4) 0.0739(16) Uani 1 1 d . . . . .
F6 F 0.5541(7) 0.7033(5) 0.6898(5) 0.0819(17) Uani 1 1 d . . . . .
F4 F 0.3644(7) 0.3344(7) 0.5442(6) 0.113(3) Uani 1 1 d . . . . .
C1 C 0.6926(9) 0.5664(7) 0.7008(5) 0.0454(19) Uani 1 1 d . . . . .
C11 C 0.8782(9) 0.7539(8) 0.6733(5) 0.050(2) Uani 1 1 d . . . . .
C2 C 0.7022(9) 0.4567(8) 0.6771(6) 0.050(2) Uani 1 1 d . . . . .
C16 C 0.8287(9) 0.8496(8) 0.6630(6) 0.051(2) Uani 1 1 d . . . . .
C14 C 0.8960(9) 0.8412(8) 0.5198(6) 0.054(2) Uani 1 1 d . . . . .
C13 C 0.9487(9) 0.7463(8) 0.5281(5) 0.051(2) Uani 1 1 d . . . . .
C12 C 0.9374(9) 0.7042(8) 0.6060(5) 0.050(2) Uani 1 1 d . . . . .
N1 N 1.1636(9) 0.1983(8) 0.8449(5) 0.067(2) Uani 1 1 d . . . . .
C15 C 0.8343(9) 0.8965(8) 0.5880(6) 0.054(2) Uani 1 1 d . . . . .
C3 C 0.5926(12) 0.3780(9) 0.6262(7) 0.067(3) Uani 1 1 d . . . . .
C6 C 0.5689(11) 0.5968(8) 0.6687(6) 0.059(2) Uani 1 1 d . . . . .
C4 C 0.4705(11) 0.4101(10) 0.5972(7) 0.072(3) Uani 1 1 d . . . . .
C5 C 0.4564(10) 0.5202(10) 0.6153(7) 0.066(3) Uani 1 1 d . . . . .
C34 C 1.2465(16) 0.0470(14) 0.7486(10) 0.105(4) Uiso 1 1 d . . . . .
H34A H 1.2663 0.0180 0.8027 0.126 Uiso 1 1 calc R . . . .
H34B H 1.1463 0.0197 0.7265 0.126 Uiso 1 1 calc R . . . .
C22 C 1.317(2) 0.1468(17) 0.9735(12) 0.138(6) Uiso 1 1 d . . . . .
H22A H 1.3725 0.2228 0.9871 0.165 Uiso 1 1 calc R . . . .
H22B H 1.3622 0.1030 0.9311 0.165 Uiso 1 1 calc R . . . .
C23 C 1.338(2) 0.104(2) 1.0548(15) 0.169(8) Uiso 1 1 d . . . . .
H23A H 1.2857 0.1450 1.0944 0.203 Uiso 1 1 calc R . . . .
H23B H 1.2841 0.0272 1.0388 0.203 Uiso 1 1 calc R . . . .
C24 C 1.454(2) 0.0974(19) 1.1074(14) 0.165(8) Uiso 1 1 d . . . . .
H24A H 1.4990 0.0418 1.0772 0.247 Uiso 1 1 calc GR . . . .
H24B H 1.4294 0.0764 1.1615 0.247 Uiso 1 1 calc GR . . . .
H24C H 1.5169 0.1692 1.1216 0.247 Uiso 1 1 calc GR . . . .
C21 C 1.191(2) 0.1525(19) 0.9285(14) 0.160(7) Uiso 1 1 d . . . . .
H21A H 1.1457 0.1944 0.9719 0.192 Uiso 1 1 calc R . . . .
H21B H 1.1371 0.0761 0.9143 0.192 Uiso 1 1 calc R . . . .
C35 C 1.311(3) -0.009(2) 0.6901(17) 0.193(10) Uiso 1 1 d D . . . .
H35A H 1.4037 0.0389 0.7070 0.232 Uiso 1 1 calc R . . . .
H35B H 1.2697 0.0148 0.6372 0.232 Uiso 1 1 calc R . . . .
C36 C 1.351(2) -0.106(2) 0.6467(15) 0.175(8) Uiso 1 1 d D . . . .
H36A H 1.4525 -0.0939 0.6525 0.263 Uiso 1 1 calc DGR . . . .
H36B H 1.3103 -0.1229 0.5845 0.263 Uiso 1 1 calc DGR . . . .
H36C H 1.3186 -0.1687 0.6735 0.263 Uiso 1 1 calc DGR . . . .
C31 C 1.234(4) 0.516(3) 0.817(2) 0.255(15) Uiso 1 1 d D . . . .
H31A H 1.2553 0.5295 0.7592 0.307 Uiso 1 1 calc R . . . .
H31B H 1.1538 0.5497 0.8288 0.307 Uiso 1 1 calc R . . . .
C33 C 1.259(2) 0.1587(19) 0.7773(14) 0.161(7) Uiso 1 1 d . . . . .
H33A H 1.2402 0.1919 0.7253 0.193 Uiso 1 1 calc R . . . .
H33B H 1.3569 0.1893 0.8046 0.193 Uiso 1 1 calc R . . . .
C26 C 0.920(2) 0.224(2) 0.8516(15) 0.160(7) Uiso 1 1 d . . . . .
H26A H 0.9410 0.2114 0.9121 0.191 Uiso 1 1 calc R . . . .
H26B H 0.9424 0.3046 0.8556 0.191 Uiso 1 1 calc R . . . .
C30 C 1.194(3) 0.393(3) 0.8102(18) 0.205(11) Uiso 1 1 d . . . . .
H30A H 1.0918 0.3776 0.7921 0.246 Uiso 1 1 calc R . . . .
H30B H 1.2303 0.3614 0.7576 0.246 Uiso 1 1 calc R . . . .
C25 C 1.025(3) 0.177(2) 0.8022(16) 0.183(9) Uiso 1 1 d . . . . .
H25A H 0.9933 0.0957 0.7857 0.220 Uiso 1 1 calc R . . . .
H25B H 1.0235 0.2051 0.7471 0.220 Uiso 1 1 calc R . . . .
C29 C 1.212(3) 0.324(2) 0.8622(17) 0.182(9) Uiso 1 1 d . . . . .
H29A H 1.1742 0.3518 0.9151 0.219 Uiso 1 1 calc R . . . .
H29B H 1.3137 0.3360 0.8808 0.219 Uiso 1 1 calc R . . . .
C28 C 0.695(3) 0.263(2) 0.8776(19) 0.220(11) Uiso 1 1 d . . . . .
H28A H 0.7568 0.3091 0.9292 0.330 Uiso 1 1 calc GR . . . .
H28B H 0.6198 0.2157 0.8966 0.330 Uiso 1 1 calc GR . . . .
H28C H 0.6554 0.3092 0.8411 0.330 Uiso 1 1 calc GR . . . .
C27 C 0.775(3) 0.191(2) 0.8258(19) 0.209(11) Uiso 1 1 d . . . . .
H27A H 0.7459 0.1142 0.8323 0.251 Uiso 1 1 calc R . . . .
H27B H 0.7507 0.1938 0.7630 0.251 Uiso 1 1 calc R . . . .
C32 C 1.351(5) 0.569(4) 0.883(3) 0.41(3) Uiso 1 1 d D . . . .
H32A H 1.3286 0.5610 0.9404 0.620 Uiso 1 1 calc GR . . . .
H32B H 1.3727 0.6475 0.8805 0.620 Uiso 1 1 calc GR . . . .
H32C H 1.4307 0.5353 0.8719 0.620 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
Au1 Cl2 2.326(3) . ?
Au1 Cl1 2.325(3) . ?
Au1 C1 2.037(8) . ?
Au1 C11 2.026(8) . ?
Cl13 C13 1.718(9) . ?
Cl15 C15 1.691(10) . ?
Cl5 C5 1.713(11) . ?
Cl3 C3 1.734(11) . ?
F2 C2 1.346(10) . ?
F12 C12 1.354(10) . ?
F14 C14 1.346(10) . ?
F16 C16 1.339(10) . ?
F6 C6 1.330(11) . ?
F4 C4 1.337(12) . ?
C1 C2 1.358(12) . ?
C1 C6 1.373(13) . ?
C11 C16 1.369(13) . ?
C11 C12 1.353(12) . ?
C2 C3 1.363(13) . ?
C16 C15 1.381(12) . ?
C14 C13 1.370(13) . ?
C14 C15 1.407(13) . ?
C13 C12 1.395(12) . ?
N1 C21 1.50(2) . ?
N1 C33 1.55(2) . ?
N1 C25 1.38(2) . ?
N1 C29 1.50(3) . ?
C3 C4 1.357(16) . ?
C6 C5 1.381(14) . ?
C4 C5 1.368(16) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.32(2) . ?
C34 C33 1.35(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.44(2) . ?
C22 C21 1.34(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.32(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.410(13) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C30 1.48(4) . ?
C31 C32 1.398(19) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C25 1.48(3) . ?
C26 C27 1.39(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.28(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C27 1.47(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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
Cl1 Au1 Cl2 92.56(11) . . ?
C1 Au1 Cl2 89.0(2) . . ?
C1 Au1 Cl1 178.0(3) . . ?
C11 Au1 Cl2 176.4(2) . . ?
C11 Au1 Cl1 90.9(2) . . ?
C11 Au1 C1 87.5(3) . . ?
C2 C1 Au1 122.2(7) . . ?
C2 C1 C6 117.4(8) . . ?
C6 C1 Au1 120.4(7) . . ?
C16 C11 Au1 121.5(6) . . ?
C12 C11 Au1 120.9(7) . . ?
C12 C11 C16 117.5(8) . . ?
F2 C2 C1 119.6(8) . . ?
F2 C2 C3 118.4(9) . . ?
C1 C2 C3 122.0(9) . . ?
F16 C16 C11 120.1(7) . . ?
F16 C16 C15 116.2(8) . . ?
C11 C16 C15 123.7(8) . . ?
F14 C14 C13 120.0(8) . . ?
F14 C14 C15 118.6(9) . . ?
C13 C14 C15 121.4(8) . . ?
C14 C13 Cl13 120.6(7) . . ?
C14 C13 C12 118.1(8) . . ?
C12 C13 Cl13 121.3(8) . . ?
F12 C12 C13 116.9(8) . . ?
C11 C12 F12 120.3(7) . . ?
C11 C12 C13 122.7(9) . . ?
C21 N1 C33 110.6(13) . . ?
C25 N1 C21 116.5(14) . . ?
C25 N1 C33 109.5(14) . . ?
C25 N1 C29 106.1(16) . . ?
C29 N1 C21 111.6(14) . . ?
C29 N1 C33 101.4(13) . . ?
C16 C15 Cl15 123.6(7) . . ?
C16 C15 C14 116.6(8) . . ?
C14 C15 Cl15 119.8(7) . . ?
C2 C3 Cl3 121.6(9) . . ?
C4 C3 Cl3 119.2(9) . . ?
C4 C3 C2 119.2(10) . . ?
F6 C6 C1 119.8(9) . . ?
F6 C6 C5 117.7(9) . . ?
C1 C6 C5 122.5(9) . . ?
F4 C4 C3 119.7(11) . . ?
F4 C4 C5 118.5(11) . . ?
C3 C4 C5 121.6(10) . . ?
C6 C5 Cl5 121.9(9) . . ?
C4 C5 Cl5 120.8(9) . . ?
C4 C5 C6 117.2(10) . . ?
H34A C34 H34B 105.7 . . ?
C35 C34 H34A 104.7 . . ?
C35 C34 H34B 104.7 . . ?
C35 C34 C33 130.2(18) . . ?
C33 C34 H34A 104.7 . . ?
C33 C34 H34B 104.7 . . ?
H22A C22 H22B 106.3 . . ?
C23 C22 H22A 106.0 . . ?
C23 C22 H22B 106.0 . . ?
C21 C22 H22A 106.0 . . ?
C21 C22 H22B 106.0 . . ?
C21 C22 C23 125.2(19) . . ?
C22 C23 H23A 104.4 . . ?
C22 C23 H23B 104.4 . . ?
H23A C23 H23B 105.6 . . ?
C24 C23 C22 132(2) . . ?
C24 C23 H23A 104.4 . . ?
C24 C23 H23B 104.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C21 H21A 105.4 . . ?
N1 C21 H21B 105.4 . . ?
C22 C21 N1 127.5(18) . . ?
C22 C21 H21A 105.4 . . ?
C22 C21 H21B 105.4 . . ?
H21A C21 H21B 106.0 . . ?
C34 C35 H35A 97.9 . . ?
C34 C35 H35B 97.9 . . ?
C34 C35 C36 154(2) . . ?
H35A C35 H35B 103.7 . . ?
C36 C35 H35A 97.9 . . ?
C36 C35 H35B 97.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H31A C31 H31B 107.6 . . ?
C30 C31 H31A 108.6 . . ?
C30 C31 H31B 108.6 . . ?
C32 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
C32 C31 C30 115(4) . . ?
N1 C33 H33A 107.9 . . ?
N1 C33 H33B 107.9 . . ?
C34 C33 N1 117.6(17) . . ?
C34 C33 H33A 107.9 . . ?
C34 C33 H33B 107.9 . . ?
H33A C33 H33B 107.2 . . ?
H26A C26 H26B 106.4 . . ?
C25 C26 H26A 106.3 . . ?
C25 C26 H26B 106.3 . . ?
C27 C26 H26A 106.3 . . ?
C27 C26 H26B 106.3 . . ?
C27 C26 C25 124(2) . . ?
C31 C30 H30A 103.2 . . ?
C31 C30 H30B 103.2 . . ?
H30A C30 H30B 105.2 . . ?
C29 C30 C31 136(3) . . ?
C29 C30 H30A 103.2 . . ?
C29 C30 H30B 103.2 . . ?
N1 C25 C26 117.7(19) . . ?
N1 C25 H25A 107.9 . . ?
N1 C25 H25B 107.9 . . ?
C26 C25 H25A 107.9 . . ?
C26 C25 H25B 107.9 . . ?
H25A C25 H25B 107.2 . . ?
N1 C29 H29A 104.9 . . ?
N1 C29 H29B 104.9 . . ?
C30 C29 N1 129(3) . . ?
C30 C29 H29A 104.9 . . ?
C30 C29 H29B 104.9 . . ?
H29A C29 H29B 105.8 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
C26 C27 C28 114(2) . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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 1.295
_oxdiff_exptl_absorpt_empirical_full_min 0.874
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2043412'
loop_
_audit_author_name
_audit_author_address
'Marconi N. Penas-Defrutos'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2020-11-10 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;
_audit_creation_date             2020-11-10
_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         'Au C24 Cl8 F12, C16 H36 N'
_chemical_formula_sum            'C40 H36 Au Cl8 F12 N'
_chemical_formula_weight         1239.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 Au Cl4 F6'
_chemical_oxdiff_usercomment     colorless
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   18.9386(7)
_cell_length_b                   18.9386(7)
_cell_length_c                   12.7330(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4567.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1586
_cell_measurement_temperature    294
_cell_measurement_theta_max      23.7970
_cell_measurement_theta_min      4.1750
_shelx_estimated_absorpt_T_max   0.861
_shelx_estimated_absorpt_T_min   0.282
_exptl_absorpt_coefficient_mu    3.770
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.360
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (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    1.802
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2424
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
18 20 -1 0.0230
-18 -20 1 0.0230
-2 3 18 0.2167
2 -3 -18 0.2167
-1 27 0 0.0248
1 -27 0 0.0158
-27 2 1 0.0235
27 -2 -1 0.0235

_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.041
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
18.0000 20.0000 -1.0000 0.2415 0.9739 -0.1051
-18.0000 -20.0000 1.0000 -0.2415 -0.9739 0.1051
-2.0000 3.0000 18.0000 0.0281 0.0790 1.0086
2.0000 -3.0000 -18.0000 -0.0281 -0.0790 -1.0086
-1.0000 27.0000 0.0000 -0.4948 0.8805 0.0599
1.0000 -27.0000 -0.0000 0.4948 -0.8805 -0.0599
-27.0000 2.0000 1.0000 -0.9137 -0.3974 0.1952
27.0000 -2.0000 -1.0000 0.9137 0.3974 -0.1952

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6588
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.578
_diffrn_reflns_theta_min         3.543
_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 0.851
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  29.00   1.00  100.00    --  -10.64 -99.00  60.00   36
  2  ω     14.00  88.00   1.00  100.00    --   12.20  77.00-120.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0328727000
_diffrn_orient_matrix_UB_12      -0.0171082000
_diffrn_orient_matrix_UB_13      0.0080650000
_diffrn_orient_matrix_UB_21      0.0172088000
_diffrn_orient_matrix_UB_22      0.0332467000
_diffrn_orient_matrix_UB_23      0.0007602000
_diffrn_orient_matrix_UB_31      -0.0050376000
_diffrn_orient_matrix_UB_32      0.0020337000
_diffrn_orient_matrix_UB_33      0.0551359000
_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                1886
_reflns_number_total             2739
_reflns_odcompleteness_completeness 99.59
_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 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (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         0.897
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.079
_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)+(0.0298P)²+1.3556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.1013
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B)
2.b Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C)
;
_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 0.5000 0.2500 0.3750 0.04979(18) Uani 1 4 d S T P . .
Cl3 Cl 0.39293(11) -0.01464(9) 0.53097(15) 0.0870(6) Uani 1 1 d . . . . .
Cl5 Cl 0.42499(12) 0.01956(10) 0.11520(14) 0.0916(6) Uani 1 1 d . . . . .
F6 F 0.4714(2) 0.15932(18) 0.1756(3) 0.0757(10) Uani 1 1 d . . . . .
F2 F 0.4485(2) 0.12990(18) 0.5386(3) 0.0813(11) Uani 1 1 d . . . . .
F4 F 0.3902(2) -0.05482(18) 0.3107(3) 0.0891(12) Uani 1 1 d . . . . .
N1 N 0.5000 0.2500 0.8750 0.0347(17) Uani 1 4 d S T P . .
C1 C 0.4620(3) 0.1486(3) 0.3604(5) 0.0499(14) Uani 1 1 d . . . . .
C2 C 0.4431(3) 0.1073(3) 0.4399(4) 0.0517(14) Uani 1 1 d . . . . .
C51 C 0.4691(3) 0.1936(2) 0.8039(3) 0.0399(12) Uani 1 1 d . . . . .
H51A H 0.4337 0.2154 0.7593 0.048 Uiso 1 1 calc R . . . .
H51B H 0.5063 0.1761 0.7586 0.048 Uiso 1 1 calc R . . . .
C6 C 0.4544(3) 0.1188(3) 0.2604(4) 0.0520(14) Uani 1 1 d . . . . .
C52 C 0.4355(3) 0.1312(3) 0.8591(4) 0.0521(14) Uani 1 1 d . . . . .
H52A H 0.3983 0.1477 0.9054 0.063 Uiso 1 1 calc R . . . .
H52B H 0.4706 0.1072 0.9015 0.063 Uiso 1 1 calc R . . . .
C3 C 0.4172(3) 0.0369(3) 0.4264(5) 0.0597(15) Uani 1 1 d . . . . .
C5 C 0.4314(3) 0.0515(3) 0.2404(5) 0.0568(15) Uani 1 1 d . . . . .
C53 C 0.4050(3) 0.0802(3) 0.7786(5) 0.0655(17) Uani 1 1 d . . . . .
H53A H 0.3696 0.1046 0.7371 0.079 Uiso 1 1 calc R . . . .
H53B H 0.4423 0.0653 0.7314 0.079 Uiso 1 1 calc R . . . .
C4 C 0.4121(3) 0.0112(3) 0.3248(5) 0.0586(16) Uani 1 1 d . . . . .
C54 C 0.3719(4) 0.0158(4) 0.8276(6) 0.097(3) Uani 1 1 d . . . . .
H54A H 0.3497 -0.0122 0.7741 0.146 Uiso 1 1 calc GR . . . .
H54B H 0.3371 0.0302 0.8781 0.146 Uiso 1 1 calc GR . . . .
H54C H 0.4077 -0.0117 0.8620 0.146 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
Au1 C1 2.059(5) 6_554 ?
Au1 C1 2.059(5) 11_666 ?
Au1 C1 2.059(5) 16_656 ?
Au1 C1 2.059(5) . ?
Cl3 C3 1.714(6) . ?
Cl5 C5 1.709(6) . ?
F6 C6 1.363(6) . ?
F2 C2 1.331(6) . ?
F4 C4 1.330(6) . ?
N1 C51 1.518(4) 11_667 ?
N1 C51 1.518(4) 16_657 ?
N1 C51 1.518(4) . ?
N1 C51 1.518(4) 6_554 ?
C1 C2 1.328(7) . ?
C1 C6 1.401(8) . ?
C2 C3 1.431(8) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.515(7) . ?
C6 C5 1.372(7) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.524(8) . ?
C3 C4 1.386(8) . ?
C5 C4 1.368(8) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.507(8) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 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
C1 Au1 C1 90.46(3) 6_554 16_656 ?
C1 Au1 C1 169.7(3) 6_554 . ?
C1 Au1 C1 90.46(3) 16_656 . ?
C1 Au1 C1 169.7(3) 16_656 11_666 ?
C1 Au1 C1 90.46(3) 6_554 11_666 ?
C1 Au1 C1 90.46(3) 11_666 . ?
C51 N1 C51 106.8(3) 16_657 11_667 ?
C51 N1 C51 110.83(18) 16_657 6_554 ?
C51 N1 C51 110.83(18) 11_667 . ?
C51 N1 C51 110.83(18) 16_657 . ?
C51 N1 C51 106.8(4) 6_554 . ?
C51 N1 C51 110.83(18) 6_554 11_667 ?
C2 C1 Au1 125.1(5) . . ?
C2 C1 C6 115.3(5) . . ?
C6 C1 Au1 119.6(4) . . ?
F2 C2 C3 116.1(5) . . ?
C1 C2 F2 120.6(5) . . ?
C1 C2 C3 123.4(5) . . ?
N1 C51 H51A 108.4 . . ?
N1 C51 H51B 108.4 . . ?
H51A C51 H51B 107.4 . . ?
C52 C51 N1 115.7(4) . . ?
C52 C51 H51A 108.4 . . ?
C52 C51 H51B 108.4 . . ?
F6 C6 C1 118.0(5) . . ?
F6 C6 C5 116.8(5) . . ?
C5 C6 C1 125.2(5) . . ?
C51 C52 H52A 109.7 . . ?
C51 C52 H52B 109.7 . . ?
C51 C52 C53 110.0(5) . . ?
H52A C52 H52B 108.2 . . ?
C53 C52 H52A 109.7 . . ?
C53 C52 H52B 109.7 . . ?
C2 C3 Cl3 122.0(5) . . ?
C4 C3 Cl3 120.5(5) . . ?
C4 C3 C2 117.6(5) . . ?
C6 C5 Cl5 121.7(5) . . ?
C4 C5 Cl5 121.1(5) . . ?
C4 C5 C6 117.2(5) . . ?
C52 C53 H53A 109.0 . . ?
C52 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 C52 113.1(5) . . ?
C54 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
F4 C4 C3 118.5(5) . . ?
F4 C4 C5 120.1(6) . . ?
C5 C4 C3 121.3(5) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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 1.171
_oxdiff_exptl_absorpt_empirical_full_min 0.868
