# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1869489'
_audit_update_record             
;
2018-09-24 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-09-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H7 Au Cl F8 N'
_chemical_formula_sum            'C18 H7 Au Cl F8 N'
_chemical_formula_weight         621.66
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.4978(2)
_cell_length_b                   9.7978(3)
_cell_length_c                   12.3390(3)
_cell_angle_alpha                95.658(2)
_cell_angle_beta                 92.544(2)
_cell_angle_gamma                111.090(3)
_cell_volume                     838.49(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11786
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      32.5530
_cell_measurement_theta_min      2.8650
_shelx_estimated_absorpt_T_max   0.571
_shelx_estimated_absorpt_T_min   0.155
_exptl_absorpt_coefficient_mu    9.021
_exptl_absorpt_correction_T_max  0.553
_exptl_absorpt_correction_T_min  0.136
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.13a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_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 1 0 0.0448
2 0 -1 0.1451
0 -1 1 0.0510
-2 1 1 0.1496
-2 1 -1 0.1360
0 0 -1 0.0355
0 0 1 0.0365
0 -1 0 0.0448

_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07

_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20382
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         2.626
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00  44.00   0.80   20.00    --  -19.81  57.00-120.00  115
  2  ω    -68.00 -41.60   0.80   20.00    --  -19.81 178.00  30.00   33
  3  ω    -94.00   1.20   0.80   20.00    --  -19.81 -57.00  90.00  119
  4  ω    -15.00  21.00   0.80   20.00    --  -19.81 -99.00   0.00   45
  5  ω     32.00  64.80   0.80   20.00    --   20.59-178.00 120.00   41
  6  ω     -6.00  88.40   0.80   20.00    --   20.59  57.00   0.00  118
  7  ω   -108.00 -32.00   0.80   20.00    --  -19.81 178.00   0.00   95
  8  ω   -108.00 -32.00   0.80   20.00    --  -19.81 178.00-120.00   95
  9  ω    -96.00   5.60   0.80   20.00    --  -19.81 -38.00 -60.00  127
 10  ω    -25.00  20.60   0.80   20.00    --  -19.81 -99.00 120.00   57
 11  ω     -6.00  94.80   0.80   20.00    --   20.59  38.00 -90.00  126
 12  ω     32.00  76.00   0.80   20.00    --   20.59-178.00-120.00   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0530686000
_diffrn_orient_matrix_UB_12      -0.0172032000
_diffrn_orient_matrix_UB_13      -0.0517959000
_diffrn_orient_matrix_UB_21      0.0868013000
_diffrn_orient_matrix_UB_22      0.0251517000
_diffrn_orient_matrix_UB_23      -0.0256933000
_diffrn_orient_matrix_UB_31      0.0025154000
_diffrn_orient_matrix_UB_32      -0.0720011000
_diffrn_orient_matrix_UB_33      -0.0043384000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4855
_reflns_number_total             5117

_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 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.0031(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5117
_refine_ls_number_restraints     201
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0195
_refine_ls_restrained_S_all      1.073
_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)+(0.0177P)²+0.6687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0435
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C12-F1A \\sim C12-F1B \\sim C12-F1C \\sim C12-F2A \\sim C12-F2B \\sim C12-F2C
\\sim C12-F3A \\sim C12-F3B
 \\sim C12-F3C
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C12 \\sim F1A \\sim F1B \\sim F1C \\sim F2A \\sim F2B \\sim F2C \\sim F3A \\sim
F3B \\sim F3C: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
4. Others
 1*[Sof(F1A)+Sof(F2A)+Sof(F3A)]+1*[Sof(F1B)+Sof(F2B)+Sof(F3B)]+1*[Sof(F1C)+
 Sof(F2C)+Sof(F3C)]=1 with esd of 0.001
 1*[Sof(F1A)+Sof(F2A)+Sof(F3A)]+1*[Sof(F1B)+Sof(F2B)+Sof(F3B)]+1*[Sof(F1C)+
 Sof(F2C)+Sof(F3C)]=1 with esd of 0.001
 1*[Sof(F1A)+Sof(F2A)+Sof(F3A)]+1*[Sof(F1B)+Sof(F2B)+Sof(F3B)]+1*[Sof(F1C)+
 Sof(F2C)+Sof(F3C)]=1 with esd of 0.001
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=FVAR(2)
 Sof(F1C)=Sof(F2C)=Sof(F3C)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.23670(2) 0.22953(2) 0.94465(2) 0.01750(4) Uani 1 1 d . . . . .
C1 C 0.1996(4) 0.4455(3) 0.7960(2) 0.0237(5) Uani 1 1 d . . . . .
H1 H 0.187354 0.370105 0.738322 0.028 Uiso 1 1 calc R . . . .
C2 C 0.1920(4) 0.5784(3) 0.7710(2) 0.0275(6) Uani 1 1 d . . . . .
H2 H 0.174420 0.594332 0.697204 0.033 Uiso 1 1 calc R . . . .
C3 C 0.2109(4) 0.6876(3) 0.8563(3) 0.0291(6) Uani 1 1 d . . . . .
H3 H 0.204970 0.779210 0.841387 0.035 Uiso 1 1 calc R . . . .
C4 C 0.2382(4) 0.6625(3) 0.9625(2) 0.0240(5) Uani 1 1 d . . . . .
H4 H 0.252207 0.737394 1.020931 0.029 Uiso 1 1 calc R . . . .
C5 C 0.2452(3) 0.5287(3) 0.9846(2) 0.0188(5) Uani 1 1 d . . . . .
C6 C 0.2763(4) 0.4883(3) 1.0930(2) 0.0187(5) Uani 1 1 d . . . . .
C7 C 0.2838(4) 0.3481(3) 1.0960(2) 0.0202(5) Uani 1 1 d . . . . .
C8 C 0.3125(4) 0.3021(3) 1.1961(2) 0.0255(5) Uani 1 1 d . . . . .
H8 H 0.318919 0.207415 1.198682 0.031 Uiso 1 1 calc R . . . .
C9 C 0.3319(4) 0.3945(3) 1.2924(2) 0.0282(6) Uani 1 1 d . . . . .
H9 H 0.350412 0.362742 1.360872 0.034 Uiso 1 1 calc R . . . .
C10 C 0.3241(4) 0.5332(3) 1.2884(2) 0.0253(6) Uani 1 1 d . . . . .
C11 C 0.2973(4) 0.5820(3) 1.1898(2) 0.0227(5) Uani 1 1 d . . . . .
H11 H 0.293180 0.677481 1.187821 0.027 Uiso 1 1 calc R . . . .
C12 C 0.3463(4) 0.6302(3) 1.3933(2) 0.0429(7) Uani 1 1 d D U . . .
C13 C 0.1689(4) 0.1060(3) 0.7900(2) 0.0206(5) Uani 1 1 d . . . . .
C14 C -0.0096(4) 0.0699(3) 0.7367(2) 0.0232(5) Uani 1 1 d . . . . .
C15 C -0.0767(4) -0.0323(3) 0.6443(2) 0.0282(6) Uani 1 1 d . . . . .
C16 C 0.0388(5) -0.1016(3) 0.6029(2) 0.0312(6) Uani 1 1 d . . . . .
C17 C 0.2224(5) -0.0664(3) 0.6520(2) 0.0295(6) Uani 1 1 d . . . . .
C18 C 0.2835(4) 0.0361(3) 0.7437(2) 0.0235(5) Uani 1 1 d . . . . .
Cl1 Cl 0.26393(11) 0.03178(7) 1.01325(6) 0.02950(14) Uani 1 1 d . . . . .
F1A F 0.2485(10) 0.5575(5) 1.4706(4) 0.0499(11) Uani 0.529(6) 1 d D U P A 1
F1B F 0.335(2) 0.5684(12) 1.4863(6) 0.0473(13) Uani 0.228(5) 1 d D U P A 2
F1C F 0.4834(15) 0.6313(12) 1.4670(8) 0.0494(12) Uani 0.243(5) 1 d D U P A 3
F2A F 0.5336(6) 0.6810(7) 1.4337(4) 0.0517(10) Uani 0.529(6) 1 d D U P A 1
F2B F 0.5191(11) 0.7387(11) 1.4101(9) 0.0527(13) Uani 0.228(5) 1 d D U P A 2
F2C F 0.394(2) 0.7742(5) 1.3857(9) 0.0457(13) Uani 0.243(5) 1 d D U P A 3
F3A F 0.3131(11) 0.7528(5) 1.3805(4) 0.0438(9) Uani 0.529(6) 1 d D U P A 1
F3B F 0.2116(14) 0.6912(12) 1.3917(7) 0.0450(12) Uani 0.228(5) 1 d D U P A 2
F3C F 0.1776(10) 0.5858(11) 1.4388(8) 0.0495(13) Uani 0.243(5) 1 d D U P A 3
F4 F -0.1298(2) 0.13404(19) 0.77589(15) 0.0320(4) Uani 1 1 d . . . . .
F5 F -0.2540(3) -0.0654(2) 0.59656(16) 0.0425(5) Uani 1 1 d . . . . .
F6 F -0.0242(3) -0.2035(2) 0.51453(16) 0.0458(5) Uani 1 1 d . . . . .
F7 F 0.3350(3) -0.1350(2) 0.61184(16) 0.0428(5) Uani 1 1 d . . . . .
F8 F 0.4612(2) 0.06326(19) 0.78955(15) 0.0326(4) Uani 1 1 d . . . . .
N1 N 0.2237(3) 0.4211(2) 0.89972(18) 0.0194(4) 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 C7 2.044(2) . ?
Au1 C13 2.093(2) . ?
Au1 Cl1 2.2594(7) . ?
Au1 N1 2.043(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(4) . ?
C1 N1 1.342(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(4) . ?
C5 C6 1.463(4) . ?
C5 N1 1.371(3) . ?
C6 C7 1.399(3) . ?
C6 C11 1.399(3) . ?
C7 C8 1.389(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(4) . ?
C10 C11 1.382(4) . ?
C10 C12 1.495(4) . ?
C11 H11 0.9500 . ?
C12 F1A 1.332(3) . ?
C12 F1B 1.341(4) . ?
C12 F1C 1.338(4) . ?
C12 F2A 1.362(3) . ?
C12 F2B 1.339(4) . ?
C12 F2C 1.338(4) . ?
C12 F3A 1.333(3) . ?
C12 F3B 1.346(4) . ?
C12 F3C 1.349(4) . ?
C13 C14 1.372(4) . ?
C13 C18 1.387(4) . ?
C14 C15 1.385(4) . ?
C14 F4 1.352(3) . ?
C15 C16 1.366(4) . ?
C15 F5 1.342(3) . ?
C16 C17 1.387(5) . ?
C16 F6 1.345(3) . ?
C17 C18 1.377(4) . ?
C17 F7 1.338(3) . ?
C18 F8 1.347(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Au1 C13 176.15(10) . . ?
C7 Au1 Cl1 92.57(8) . . ?
C13 Au1 Cl1 88.40(7) . . ?
N1 Au1 C7 81.08(10) . . ?
N1 Au1 C13 98.02(9) . . ?
N1 Au1 Cl1 173.53(6) . . ?
C2 C1 H1 119.2 . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.5(2) . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(3) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.3(2) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 126.0(2) . . ?
N1 C5 C4 119.3(2) . . ?
N1 C5 C6 114.6(2) . . ?
C7 C6 C5 116.4(2) . . ?
C11 C6 C5 123.2(2) . . ?
C11 C6 C7 120.5(2) . . ?
C6 C7 Au1 112.87(19) . . ?
C8 C7 Au1 127.55(19) . . ?
C8 C7 C6 119.5(2) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.1(3) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C12 118.6(3) . . ?
C11 C10 C9 121.2(2) . . ?
C11 C10 C12 120.2(2) . . ?
C6 C11 H11 120.6 . . ?
C10 C11 C6 118.9(2) . . ?
C10 C11 H11 120.6 . . ?
F1A C12 C10 112.6(3) . . ?
F1A C12 F2A 105.1(4) . . ?
F1A C12 F3A 112.9(4) . . ?
F1B C12 C10 117.5(5) . . ?
F1B C12 F3B 106.6(8) . . ?
F1C C12 C10 115.2(5) . . ?
F1C C12 F2C 101.6(7) . . ?
F1C C12 F3C 108.3(7) . . ?
F2A C12 C10 108.5(3) . . ?
F2B C12 C10 112.2(5) . . ?
F2B C12 F1B 102.1(7) . . ?
F2B C12 F3B 108.4(7) . . ?
F2C C12 C10 116.1(5) . . ?
F2C C12 F3C 106.7(7) . . ?
F3A C12 C10 113.2(3) . . ?
F3A C12 F2A 103.7(4) . . ?
F3B C12 C10 109.4(4) . . ?
F3C C12 C10 108.3(4) . . ?
C14 C13 Au1 120.15(19) . . ?
C14 C13 C18 115.7(2) . . ?
C18 C13 Au1 123.28(19) . . ?
C13 C14 C15 123.3(3) . . ?
F4 C14 C13 119.5(2) . . ?
F4 C14 C15 117.1(2) . . ?
C16 C15 C14 119.1(3) . . ?
F5 C15 C14 120.8(3) . . ?
F5 C15 C16 120.0(3) . . ?
C15 C16 C17 119.9(2) . . ?
F6 C16 C15 120.4(3) . . ?
F6 C16 C17 119.8(3) . . ?
C18 C17 C16 119.1(3) . . ?
F7 C17 C16 119.8(3) . . ?
F7 C17 C18 121.1(3) . . ?
C17 C18 C13 122.8(3) . . ?
F8 C18 C13 120.6(2) . . ?
F8 C18 C17 116.5(2) . . ?
C1 N1 Au1 124.37(17) . . ?
C1 N1 C5 120.6(2) . . ?
C5 N1 Au1 114.98(18) . . ?

_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 1.253
_oxdiff_exptl_absorpt_empirical_full_min 0.797
####################################################################### 
# 
# 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 1869491'
_audit_update_record             
;
2018-09-24 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C24 H7 Au F13 N O), C H2 Cl2'
_chemical_formula_sum            'C49 H16 Au2 Cl2 F26 N2 O2'
_chemical_formula_weight         1623.47
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.52497(10)
_cell_length_b                   20.3047(3)
_cell_length_c                   17.2623(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.7787(12)
_cell_angle_gamma                90
_cell_volume                     2636.27(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21299
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      32.4370
_cell_measurement_theta_min      2.3110
_shelx_estimated_absorpt_T_max   0.687
_shelx_estimated_absorpt_T_min   0.294
_exptl_absorpt_coefficient_mu    5.794
_exptl_absorpt_correction_T_max  0.719
_exptl_absorpt_correction_T_min  0.314
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.13a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1532
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0654
0 -1 2 0.0328
2 2 3 0.0879
0 -1 -1 0.0434
0 1 1 0.0374
-3 3 -1 0.1274
-3 -3 -1 0.1252
3 3 1 0.1172
0 0 -1 0.0458
0 0 1 0.0248
0 1 0 0.0604
3 -3 1 0.1204

_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07

_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42242
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.505
_diffrn_reflns_theta_min         2.328
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  98.00   1.00   12.00    --   19.46  77.00-120.00  112
  2  ω    -14.00  98.00   1.00   12.00    --   19.46  77.00   0.00  112
  3  ω    -54.00  58.00   1.00   12.00    --  -20.40  77.00   0.00  112
  4  ω    -54.00  58.00   1.00   12.00    --  -20.40  77.00 120.00  112
  5  ω    -54.00  58.00   1.00   12.00    --  -20.40  77.00  90.00  112
;
_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      -0.0407951000
_diffrn_orient_matrix_UB_12      0.0305447000
_diffrn_orient_matrix_UB_13      -0.0095900000
_diffrn_orient_matrix_UB_21      0.0199565000
_diffrn_orient_matrix_UB_22      -0.0048434000
_diffrn_orient_matrix_UB_23      -0.0395042000
_diffrn_orient_matrix_UB_31      -0.0826080000
_diffrn_orient_matrix_UB_32      -0.0162441000
_diffrn_orient_matrix_UB_33      -0.0062131000
_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                7035
_reflns_number_total             8035

_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 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.758
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         8035
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0259
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+4.7969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0710
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl1A-C25A = Cl2A-C25A = Cl1B-C25B = Cl2B-C25B
 1.78 with sigma of 0.01
 Cl1A-Cl2A = Cl1B-Cl2B
 2.9 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C25A) \\sim Ueq, Uanis(C25B) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(Cl1A) = Uanis(Cl2A) = Uanis(C25A)
Uanis(Cl1B) = Uanis(Cl2B) = Uanis(C25B)
4. Others
 Sof(C25B)=Sof(H25C)=Sof(H25D)=Sof(Cl1B)=Sof(Cl2B)=0.5*(1-FVAR(2))
 Sof(C25A)=Sof(H25B)=Sof(H25A)=Sof(Cl1A)=Sof(Cl2A)=0.5*FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C25A(H25B,H25A), C25B(H25C,H25D)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.23025(2) 0.13414(2) 0.50183(2) 0.02111(4) Uani 1 1 d . . . . .
C1 C 0.3476(4) 0.06706(18) 0.35328(19) 0.0314(7) Uani 1 1 d . . . . .
H1 H 0.350566 0.110228 0.332127 0.038 Uiso 1 1 calc R . . . .
C2 C 0.4000(5) 0.0147(2) 0.3086(2) 0.0376(8) Uani 1 1 d . . . . .
H2 H 0.437011 0.021548 0.257141 0.045 Uiso 1 1 calc R . . . .
C3 C 0.3978(5) -0.04833(19) 0.3403(2) 0.0362(8) Uani 1 1 d . . . . .
H3 H 0.435652 -0.085052 0.310989 0.043 Uiso 1 1 calc R . . . .
C4 C 0.3399(4) -0.05699(17) 0.4150(2) 0.0317(7) Uani 1 1 d . . . . .
H4 H 0.337047 -0.099827 0.437021 0.038 Uiso 1 1 calc R . . . .
C5 C 0.2859(4) -0.00293(15) 0.45759(18) 0.0244(6) Uani 1 1 d . . . . .
C6 C 0.2213(4) -0.00534(15) 0.53707(18) 0.0243(6) Uani 1 1 d . . . . .
C7 C 0.1853(4) 0.05557(14) 0.57227(17) 0.0220(5) Uani 1 1 d . . . . .
C8 C 0.1230(4) 0.05585(16) 0.64703(19) 0.0272(6) Uani 1 1 d . . . . .
H8 H 0.098546 0.096297 0.672237 0.033 Uiso 1 1 calc R . . . .
C9 C 0.0967(4) -0.00348(18) 0.6845(2) 0.0309(7) Uani 1 1 d . . . . .
C10 C 0.1285(5) -0.06369(17) 0.6506(2) 0.0324(7) Uani 1 1 d . . . . .
H10 H 0.107859 -0.103551 0.677709 0.039 Uiso 1 1 calc R . . . .
C11 C 0.1914(4) -0.06451(16) 0.5761(2) 0.0295(6) Uani 1 1 d . . . . .
H11 H 0.214217 -0.105321 0.551365 0.035 Uiso 1 1 calc R . . . .
C12 C 0.1365(7) -0.0003(3) 0.8193(3) 0.0560(12) Uani 1 1 d . . . . .
C13 C 0.2711(4) 0.21129(15) 0.42521(18) 0.0246(6) Uani 1 1 d . . . . .
C14 C 0.1319(4) 0.24354(17) 0.3875(2) 0.0306(7) Uani 1 1 d . . . . .
C15 C 0.1554(5) 0.29495(19) 0.3369(2) 0.0376(8) Uani 1 1 d . . . . .
C16 C 0.3248(5) 0.31602(19) 0.3225(2) 0.0396(8) Uani 1 1 d . . . . .
C17 C 0.4676(5) 0.28579(19) 0.3587(2) 0.0366(8) Uani 1 1 d . . . . .
C18 C 0.4385(4) 0.23443(17) 0.4087(2) 0.0311(7) Uani 1 1 d . . . . .
C19 C 0.1825(4) 0.20134(15) 0.58466(18) 0.0249(6) Uani 1 1 d . . . . .
C20 C 0.3216(4) 0.23014(16) 0.62567(19) 0.0283(6) Uani 1 1 d . . . . .
C21 C 0.2969(5) 0.27632(18) 0.6829(2) 0.0340(7) Uani 1 1 d . . . . .
C22 C 0.1268(5) 0.29411(18) 0.7010(2) 0.0352(7) Uani 1 1 d . . . . .
C23 C -0.0162(5) 0.26610(18) 0.6615(2) 0.0351(7) Uani 1 1 d . . . . .
C24 C 0.0139(4) 0.22043(16) 0.6038(2) 0.0284(6) Uani 1 1 d . . . . .
C25A C -0.0941(19) 0.3806(16) 0.4906(12) 0.103(2) Uani 0.240(4) 1 d D U P A -1
H25B H -0.139065 0.402567 0.442698 0.123 Uiso 0.240(4) 1 calc R . P A -1
H25A H -0.131397 0.333826 0.489968 0.123 Uiso 0.240(4) 1 calc R . P A -1
C25B C -0.1759(19) 0.4232(9) 0.536(2) 0.120(3) Uani 0.260(4) 1 d D U P A -2
H25C H -0.168049 0.448191 0.585355 0.144 Uiso 0.260(4) 1 calc R . P A -2
H25D H -0.199920 0.455584 0.494283 0.144 Uiso 0.260(4) 1 calc R . P A -2
Cl1A Cl 0.1420(14) 0.3888(5) 0.5030(5) 0.103(2) Uani 0.240(4) 1 d D . P A -1
Cl1B Cl 0.0351(15) 0.3896(5) 0.5211(6) 0.120(3) Uani 0.260(4) 1 d D . P A -2
Cl2A Cl -0.1631(12) 0.4214(4) 0.5741(5) 0.103(2) Uani 0.240(4) 1 d D . P A -1
Cl2B Cl -0.3618(14) 0.3723(4) 0.5403(5) 0.120(3) Uani 0.260(4) 1 d D . P A -2
F1 F -0.0366(3) 0.22459(12) 0.40061(15) 0.0451(6) Uani 1 1 d . . . . .
F2 F 0.0157(3) 0.32531(14) 0.30143(17) 0.0576(7) Uani 1 1 d . . . . .
F3 F 0.3507(4) 0.36553(13) 0.27248(18) 0.0601(8) Uani 1 1 d . . . . .
F4 F 0.6329(3) 0.30607(14) 0.34335(17) 0.0568(7) Uani 1 1 d . . . . .
F5 F 0.5826(3) 0.20516(12) 0.44185(14) 0.0438(5) Uani 1 1 d . . . . .
F6 F 0.4902(3) 0.21310(12) 0.61090(14) 0.0432(5) Uani 1 1 d . . . . .
F7 F 0.4354(3) 0.30346(13) 0.72161(15) 0.0500(6) Uani 1 1 d . . . . .
F8 F 0.0992(3) 0.33855(13) 0.75692(14) 0.0485(6) Uani 1 1 d . . . . .
F9 F -0.1810(3) 0.28327(13) 0.67972(16) 0.0515(6) Uani 1 1 d . . . . .
F10 F -0.1287(3) 0.19446(12) 0.56672(14) 0.0423(5) Uani 1 1 d . . . . .
F11 F 0.2318(6) -0.05465(19) 0.82706(19) 0.0948(13) Uani 1 1 d . . . . .
F12 F 0.0473(5) 0.0083(2) 0.88216(17) 0.0915(12) Uani 1 1 d . . . . .
F13 F 0.2519(5) 0.0490(2) 0.81386(19) 0.0902(12) Uani 1 1 d . . . . .
N1 N 0.2923(3) 0.05873(13) 0.42616(15) 0.0239(5) Uani 1 1 d . . . . .
O1 O 0.0227(4) -0.00238(15) 0.75885(16) 0.0451(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 C7 2.041(3) . ?
Au1 C13 2.079(3) . ?
Au1 C19 2.017(3) . ?
Au1 N1 2.075(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.377(5) . ?
C1 N1 1.348(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(4) . ?
C5 C6 1.471(5) . ?
C5 N1 1.366(4) . ?
C6 C7 1.408(4) . ?
C6 C11 1.399(4) . ?
C7 C8 1.387(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(5) . ?
C9 C10 1.380(5) . ?
C9 O1 1.414(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(5) . ?
C11 H11 0.9500 . ?
C12 F11 1.321(6) . ?
C12 F12 1.305(5) . ?
C12 F13 1.331(6) . ?
C12 O1 1.330(6) . ?
C13 C14 1.381(4) . ?
C13 C18 1.382(4) . ?
C14 C15 1.377(5) . ?
C14 F1 1.351(4) . ?
C15 C16 1.374(5) . ?
C15 F2 1.349(4) . ?
C16 C17 1.371(5) . ?
C16 F3 1.343(4) . ?
C17 C18 1.375(5) . ?
C17 F4 1.344(4) . ?
C18 F5 1.349(4) . ?
C19 C20 1.376(4) . ?
C19 C24 1.376(4) . ?
C20 C21 1.378(5) . ?
C20 F6 1.348(4) . ?
C21 C22 1.375(5) . ?
C21 F7 1.339(4) . ?
C22 C23 1.378(5) . ?
C22 F8 1.343(4) . ?
C23 C24 1.385(5) . ?
C23 F9 1.335(4) . ?
C24 F10 1.341(4) . ?
C25A H25B 0.9900 . ?
C25A H25A 0.9900 . ?
C25A Cl1A 1.790(10) . ?
C25A Cl2A 1.755(10) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C25B Cl1B 1.754(10) . ?
C25B Cl2B 1.742(10) . ?

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
C7 Au1 C13 177.02(12) . . ?
C7 Au1 N1 80.96(12) . . ?
C19 Au1 C7 94.02(13) . . ?
C19 Au1 C13 88.54(13) . . ?
C19 Au1 N1 173.71(11) . . ?
N1 Au1 C13 96.59(12) . . ?
C2 C1 H1 119.1 . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.8(3) . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 125.3(3) . . ?
N1 C5 C4 120.0(3) . . ?
N1 C5 C6 114.7(3) . . ?
C7 C6 C5 116.6(3) . . ?
C11 C6 C5 122.7(3) . . ?
C11 C6 C7 120.7(3) . . ?
C6 C7 Au1 113.1(2) . . ?
C8 C7 Au1 128.2(2) . . ?
C8 C7 C6 118.7(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 O1 118.4(3) . . ?
C10 C9 C8 122.9(3) . . ?
C10 C9 O1 118.5(3) . . ?
C9 C10 H10 120.9 . . ?
C9 C10 C11 118.3(3) . . ?
C11 C10 H10 120.9 . . ?
C6 C11 H11 120.0 . . ?
C10 C11 C6 120.1(3) . . ?
C10 C11 H11 120.0 . . ?
F11 C12 F13 106.4(5) . . ?
F11 C12 O1 112.8(4) . . ?
F12 C12 F11 108.6(4) . . ?
F12 C12 F13 108.2(4) . . ?
F12 C12 O1 108.7(4) . . ?
O1 C12 F13 112.0(4) . . ?
C14 C13 Au1 122.1(2) . . ?
C14 C13 C18 115.1(3) . . ?
C18 C13 Au1 122.8(2) . . ?
C15 C14 C13 123.2(3) . . ?
F1 C14 C13 119.2(3) . . ?
F1 C14 C15 117.5(3) . . ?
C16 C15 C14 119.3(3) . . ?
F2 C15 C14 121.4(3) . . ?
F2 C15 C16 119.4(3) . . ?
C17 C16 C15 119.8(3) . . ?
F3 C16 C15 120.2(3) . . ?
F3 C16 C17 120.1(3) . . ?
C16 C17 C18 119.2(3) . . ?
F4 C17 C16 119.3(3) . . ?
F4 C17 C18 121.5(3) . . ?
C17 C18 C13 123.5(3) . . ?
F5 C18 C13 119.2(3) . . ?
F5 C18 C17 117.3(3) . . ?
C20 C19 Au1 120.2(2) . . ?
C20 C19 C24 116.7(3) . . ?
C24 C19 Au1 123.1(2) . . ?
C19 C20 C21 122.7(3) . . ?
F6 C20 C19 120.0(3) . . ?
F6 C20 C21 117.3(3) . . ?
C22 C21 C20 119.2(3) . . ?
F7 C21 C20 121.2(3) . . ?
F7 C21 C22 119.6(3) . . ?
C21 C22 C23 119.8(3) . . ?
F8 C22 C21 120.4(3) . . ?
F8 C22 C23 119.8(3) . . ?
C22 C23 C24 119.2(3) . . ?
F9 C23 C22 119.5(3) . . ?
F9 C23 C24 121.2(3) . . ?
C19 C24 C23 122.3(3) . . ?
F10 C24 C19 120.3(3) . . ?
F10 C24 C23 117.4(3) . . ?
H25B C25A H25A 109.5 . . ?
Cl1A C25A H25B 111.7 . . ?
Cl1A C25A H25A 111.7 . . ?
Cl2A C25A H25B 111.7 . . ?
Cl2A C25A H25A 111.7 . . ?
Cl2A C25A Cl1A 100.1(8) . . ?
H25C C25B H25D 106.8 . . ?
Cl1B C25B H25C 107.2 . . ?
Cl1B C25B H25D 107.2 . . ?
Cl2B C25B H25C 107.2 . . ?
Cl2B C25B H25D 107.2 . . ?
Cl2B C25B Cl1B 120.5(11) . . ?
C1 N1 Au1 125.2(2) . . ?
C1 N1 C5 120.1(3) . . ?
C5 N1 Au1 114.5(2) . . ?
C12 O1 C9 116.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 C7 C8 C9 178.2(2) . . . . ?
Au1 C13 C14 C15 179.7(3) . . . . ?
Au1 C13 C14 F1 0.0(5) . . . . ?
Au1 C13 C18 C17 -179.4(3) . . . . ?
Au1 C13 C18 F5 1.6(5) . . . . ?
Au1 C19 C20 C21 180.0(3) . . . . ?
Au1 C19 C20 F6 -0.5(4) . . . . ?
Au1 C19 C24 C23 179.2(3) . . . . ?
Au1 C19 C24 F10 -0.3(5) . . . . ?
C1 C2 C3 C4 1.3(5) . . . . ?
C2 C1 N1 Au1 174.7(3) . . . . ?
C2 C1 N1 C5 -0.4(5) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C3 C4 C5 C6 179.8(3) . . . . ?
C3 C4 C5 N1 -0.9(5) . . . . ?
C4 C5 C6 C7 175.5(3) . . . . ?
C4 C5 C6 C11 -6.3(5) . . . . ?
C4 C5 N1 Au1 -174.3(2) . . . . ?
C4 C5 N1 C1 1.3(4) . . . . ?
C5 C6 C7 Au1 0.7(3) . . . . ?
C5 C6 C7 C8 179.6(3) . . . . ?
C5 C6 C11 C10 -179.3(3) . . . . ?
C6 C5 N1 Au1 5.1(3) . . . . ?
C6 C5 N1 C1 -179.3(3) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
C7 C6 C11 C10 -1.1(5) . . . . ?
C7 C8 C9 C10 -0.5(5) . . . . ?
C7 C8 C9 O1 -176.2(3) . . . . ?
C8 C9 C10 C11 0.7(5) . . . . ?
C8 C9 O1 C12 -91.9(4) . . . . ?
C9 C10 C11 C6 0.1(5) . . . . ?
C10 C9 O1 C12 92.2(5) . . . . ?
C11 C6 C7 Au1 -177.6(2) . . . . ?
C11 C6 C7 C8 1.3(4) . . . . ?
C13 C14 C15 C16 -0.2(6) . . . . ?
C13 C14 C15 F2 -179.8(4) . . . . ?
C14 C13 C18 C17 0.2(5) . . . . ?
C14 C13 C18 F5 -178.9(3) . . . . ?
C14 C15 C16 C17 -0.1(7) . . . . ?
C14 C15 C16 F3 179.1(4) . . . . ?
C15 C16 C17 C18 0.4(6) . . . . ?
C15 C16 C17 F4 179.0(4) . . . . ?
C16 C17 C18 C13 -0.4(6) . . . . ?
C16 C17 C18 F5 178.7(4) . . . . ?
C18 C13 C14 C15 0.1(5) . . . . ?
C18 C13 C14 F1 -179.5(3) . . . . ?
C19 C20 C21 C22 0.9(6) . . . . ?
C19 C20 C21 F7 -179.9(3) . . . . ?
C20 C19 C24 C23 -0.3(5) . . . . ?
C20 C19 C24 F10 -179.8(3) . . . . ?
C20 C21 C22 C23 -0.5(6) . . . . ?
C20 C21 C22 F8 179.4(3) . . . . ?
C21 C22 C23 C24 -0.3(6) . . . . ?
C21 C22 C23 F9 179.6(4) . . . . ?
C22 C23 C24 C19 0.7(6) . . . . ?
C22 C23 C24 F10 -179.8(3) . . . . ?
C24 C19 C20 C21 -0.5(5) . . . . ?
C24 C19 C20 F6 179.0(3) . . . . ?
F1 C14 C15 C16 179.5(4) . . . . ?
F1 C14 C15 F2 -0.1(6) . . . . ?
F2 C15 C16 C17 179.5(4) . . . . ?
F2 C15 C16 F3 -1.3(6) . . . . ?
F3 C16 C17 C18 -178.8(4) . . . . ?
F3 C16 C17 F4 -0.3(6) . . . . ?
F4 C17 C18 C13 -179.0(4) . . . . ?
F4 C17 C18 F5 0.1(6) . . . . ?
F6 C20 C21 C22 -178.6(3) . . . . ?
F6 C20 C21 F7 0.5(5) . . . . ?
F7 C21 C22 C23 -179.7(4) . . . . ?
F7 C21 C22 F8 0.2(6) . . . . ?
F8 C22 C23 C24 179.8(3) . . . . ?
F8 C22 C23 F9 -0.3(6) . . . . ?
F9 C23 C24 C19 -179.2(3) . . . . ?
F9 C23 C24 F10 0.3(5) . . . . ?
F11 C12 O1 C9 -66.9(5) . . . . ?
F12 C12 O1 C9 172.6(4) . . . . ?
F13 C12 O1 C9 53.1(5) . . . . ?
N1 C1 C2 C3 -0.9(5) . . . . ?
N1 C5 C6 C7 -3.8(4) . . . . ?
N1 C5 C6 C11 174.4(3) . . . . ?
O1 C9 C10 C11 176.4(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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.332
_oxdiff_exptl_absorpt_empirical_full_min 0.652
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1869495'
_audit_update_record             
;
2018-09-24 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H10 Au F10 N'
_chemical_formula_sum            'C24 H10 Au F10 N'
_chemical_formula_weight         699.30
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.9129(3)
_cell_length_b                   11.1532(3)
_cell_length_c                   11.4166(3)
_cell_angle_alpha                103.602(3)
_cell_angle_beta                 106.404(3)
_cell_angle_gamma                106.367(2)
_cell_volume                     1091.73(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12001
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      32.7370
_cell_measurement_theta_min      3.5490
_shelx_estimated_absorpt_T_max   0.684
_shelx_estimated_absorpt_T_min   0.280
_exptl_absorpt_coefficient_mu    6.836
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.375
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.13a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             660
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -3 15 0.0346
0 -12 13 0.0315
0 9 9 0.0476
0 12 -13 0.0315
0 -9 -9 0.0476
-13 0 1 0.0932
13 0 -1 0.0932
0 3 -15 0.0346

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06

_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22916
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         3.031
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  16.60   0.80   30.00    --  -19.65 -99.00 -30.00   52
  2  ω    -22.00   9.20   0.80   30.00    --  -19.65 -99.00 150.00   39
  3  ω   -102.00 -44.40   0.80   30.00    --  -19.65-178.00 120.00   72
  4  ω     41.00 100.20   0.80   30.00    --   20.43 178.00  30.00   74
  5  ω     -6.00  84.40   0.80   30.00    --   20.43  38.00-180.00  113
  6  ω    -52.00  46.40   0.80   30.00    --   20.43 -38.00   0.00  123
  7  ω    -98.00  14.00   0.80   30.00    --  -19.65 -77.00  30.00  140
  8  ω    -53.00  59.00   0.80   30.00    --  -19.65  77.00 120.00  140
  9  ω     -9.00  93.40   0.80   30.00    --   20.43  57.00 -90.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0310612000
_diffrn_orient_matrix_UB_12      -0.0090251000
_diffrn_orient_matrix_UB_13      -0.0669859000
_diffrn_orient_matrix_UB_21      0.0159590000
_diffrn_orient_matrix_UB_22      0.0692189000
_diffrn_orient_matrix_UB_23      0.0158101000
_diffrn_orient_matrix_UB_31      0.0724281000
_diffrn_orient_matrix_UB_32      0.0101218000
_diffrn_orient_matrix_UB_33      -0.0036026000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6098
_reflns_number_total             6645

_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 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6645
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0213
_refine_ls_restrained_S_all      1.039
_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)+(0.0188P)²+0.1069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0454
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.49547(2) 0.27260(2) 0.27745(2) 0.02264(3) Uani 1 1 d . . . . .
C1 C 0.3288(3) 0.1387(3) 0.4221(3) 0.0321(6) Uani 1 1 d . . . . .
H1 H 0.332482 0.225635 0.459892 0.038 Uiso 1 1 calc R . . . .
C2 C 0.2638(3) 0.0389(3) 0.4630(3) 0.0427(7) Uani 1 1 d . . . . .
H2 H 0.223787 0.056632 0.528799 0.051 Uiso 1 1 calc R . . . .
C3 C 0.2573(4) -0.0885(3) 0.4067(3) 0.0448(7) Uani 1 1 d . . . . .
H3 H 0.213457 -0.159321 0.433573 0.054 Uiso 1 1 calc R . . . .
C4 C 0.3160(3) -0.1100(3) 0.3108(3) 0.0407(7) Uani 1 1 d . . . . .
H4 H 0.311598 -0.196608 0.270598 0.049 Uiso 1 1 calc R . . . .
C5 C 0.3810(3) -0.0067(2) 0.2729(3) 0.0285(5) Uani 1 1 d . . . . .
C6 C 0.4495(3) -0.0236(3) 0.1714(3) 0.0331(6) Uani 1 1 d . . . . .
H6A H 0.397125 0.001718 0.099130 0.040 Uiso 1 1 calc R . . . .
H6B H 0.435772 -0.118058 0.135902 0.040 Uiso 1 1 calc R . . . .
C7 C 0.6181(3) 0.0627(3) 0.2293(3) 0.0294(5) Uani 1 1 d . . . . .
C8 C 0.6665(3) 0.1999(3) 0.2890(3) 0.0280(5) Uani 1 1 d . . . . .
C9 C 0.8214(3) 0.2749(3) 0.3451(3) 0.0339(6) Uani 1 1 d . . . . .
H9 H 0.855961 0.368322 0.386530 0.041 Uiso 1 1 calc R . . . .
C10 C 0.9257(3) 0.2150(3) 0.3413(3) 0.0433(7) Uani 1 1 d . . . . .
H10 H 1.031190 0.267242 0.381285 0.052 Uiso 1 1 calc R . . . .
C11 C 0.8769(3) 0.0799(3) 0.2797(3) 0.0443(7) Uani 1 1 d . . . . .
H11 H 0.948602 0.039354 0.275110 0.053 Uiso 1 1 calc R . . . .
C12 C 0.7234(3) 0.0032(3) 0.2244(3) 0.0385(6) Uani 1 1 d . . . . .
H12 H 0.689859 -0.090127 0.183003 0.046 Uiso 1 1 calc R . . . .
C13 C 0.6091(3) 0.4202(2) 0.2280(2) 0.0242(5) Uani 1 1 d . . . . .
C14 C 0.7054(3) 0.5436(3) 0.3174(3) 0.0308(5) Uani 1 1 d . . . . .
C15 C 0.7818(3) 0.6453(3) 0.2829(3) 0.0353(6) Uani 1 1 d . . . . .
C16 C 0.7662(3) 0.6234(3) 0.1562(3) 0.0347(6) Uani 1 1 d . . . . .
C17 C 0.6729(3) 0.5014(3) 0.0640(3) 0.0330(6) Uani 1 1 d . . . . .
C18 C 0.5952(3) 0.4025(3) 0.1008(2) 0.0273(5) Uani 1 1 d . . . . .
C19 C 0.3058(3) 0.3273(2) 0.2387(3) 0.0256(5) Uani 1 1 d . . . . .
C20 C 0.3005(3) 0.4482(3) 0.2989(3) 0.0330(6) Uani 1 1 d . . . . .
C21 C 0.1724(4) 0.4773(3) 0.2598(4) 0.0437(8) Uani 1 1 d . . . . .
C22 C 0.0454(4) 0.3858(3) 0.1592(4) 0.0477(8) Uani 1 1 d . . . . .
C23 C 0.0442(3) 0.2637(3) 0.0967(3) 0.0410(7) Uani 1 1 d . . . . .
C24 C 0.1748(3) 0.2385(3) 0.1390(3) 0.0297(5) Uani 1 1 d . . . . .
F1 F 0.7287(2) 0.56860(17) 0.44426(16) 0.0477(4) Uani 1 1 d . . . . .
F2 F 0.8737(2) 0.76478(17) 0.3733(2) 0.0570(5) Uani 1 1 d . . . . .
F3 F 0.8431(2) 0.72160(19) 0.1233(2) 0.0550(5) Uani 1 1 d . . . . .
F4 F 0.6598(2) 0.4773(2) -0.06029(17) 0.0511(5) Uani 1 1 d . . . . .
F5 F 0.50362(19) 0.28464(17) 0.00792(15) 0.0415(4) Uani 1 1 d . . . . .
F6 F 0.4244(2) 0.54488(16) 0.39533(18) 0.0475(4) Uani 1 1 d . . . . .
F7 F 0.1714(3) 0.59629(19) 0.3220(2) 0.0729(7) Uani 1 1 d . . . . .
F8 F -0.0797(2) 0.4133(2) 0.1200(3) 0.0800(8) Uani 1 1 d . . . . .
F9 F -0.07956(19) 0.1744(2) -0.0033(2) 0.0630(6) Uani 1 1 d . . . . .
F10 F 0.17059(18) 0.11794(16) 0.07359(17) 0.0441(4) Uani 1 1 d . . . . .
N1 N 0.3875(2) 0.1168(2) 0.3297(2) 0.0261(4) 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 C8 2.062(2) . ?
Au1 C13 2.012(2) . ?
Au1 C19 2.099(2) . ?
Au1 N1 2.079(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.372(4) . ?
C1 N1 1.347(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(4) . ?
C5 C6 1.502(4) . ?
C5 N1 1.353(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.525(3) . ?
C7 C8 1.395(4) . ?
C7 C12 1.393(4) . ?
C8 C9 1.391(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(4) . ?
C13 C18 1.380(3) . ?
C14 C15 1.382(3) . ?
C14 F1 1.347(3) . ?
C15 C16 1.364(4) . ?
C15 F2 1.345(3) . ?
C16 C17 1.372(4) . ?
C16 F3 1.344(3) . ?
C17 C18 1.382(4) . ?
C17 F4 1.341(3) . ?
C18 F5 1.343(3) . ?
C19 C20 1.385(3) . ?
C19 C24 1.369(4) . ?
C20 C21 1.377(4) . ?
C20 F6 1.347(3) . ?
C21 C22 1.361(5) . ?
C21 F7 1.354(3) . ?
C22 C23 1.376(4) . ?
C22 F8 1.341(3) . ?
C23 C24 1.380(4) . ?
C23 F9 1.336(4) . ?
C24 F10 1.359(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 Au1 C19 171.88(10) . . ?
C8 Au1 N1 87.59(9) . . ?
C13 Au1 C8 89.42(9) . . ?
C13 Au1 C19 91.28(9) . . ?
C13 Au1 N1 177.01(8) . . ?
N1 Au1 C19 91.70(8) . . ?
C2 C1 H1 119.1 . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.9(3) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 118.9(3) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 122.9(2) . . ?
N1 C5 C4 120.0(2) . . ?
N1 C5 C6 117.1(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 C7 110.5(2) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C8 C7 C6 120.3(2) . . ?
C12 C7 C6 119.5(2) . . ?
C12 C7 C8 120.2(2) . . ?
C7 C8 Au1 115.08(17) . . ?
C9 C8 Au1 126.2(2) . . ?
C9 C8 C7 118.7(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.1(3) . . ?
C11 C12 H12 119.9 . . ?
C14 C13 Au1 122.82(18) . . ?
C14 C13 C18 115.9(2) . . ?
C18 C13 Au1 121.30(19) . . ?
C13 C14 C15 122.7(2) . . ?
F1 C14 C13 119.9(2) . . ?
F1 C14 C15 117.4(2) . . ?
C16 C15 C14 119.6(3) . . ?
F2 C15 C14 120.7(3) . . ?
F2 C15 C16 119.7(2) . . ?
C15 C16 C17 119.7(2) . . ?
F3 C16 C15 119.5(3) . . ?
F3 C16 C17 120.7(3) . . ?
C16 C17 C18 119.4(2) . . ?
F4 C17 C16 120.3(2) . . ?
F4 C17 C18 120.2(3) . . ?
C13 C18 C17 122.7(2) . . ?
F5 C18 C13 119.5(2) . . ?
F5 C18 C17 117.9(2) . . ?
C20 C19 Au1 126.8(2) . . ?
C24 C19 Au1 117.66(17) . . ?
C24 C19 C20 115.4(2) . . ?
C21 C20 C19 122.1(3) . . ?
F6 C20 C19 120.6(2) . . ?
F6 C20 C21 117.2(2) . . ?
C22 C21 C20 120.1(3) . . ?
F7 C21 C20 120.3(3) . . ?
F7 C21 C22 119.6(3) . . ?
C21 C22 C23 120.1(3) . . ?
F8 C22 C21 120.6(3) . . ?
F8 C22 C23 119.3(3) . . ?
C22 C23 C24 117.9(3) . . ?
F9 C23 C22 120.3(3) . . ?
F9 C23 C24 121.8(3) . . ?
C19 C24 C23 124.3(2) . . ?
F10 C24 C19 119.3(2) . . ?
F10 C24 C23 116.3(2) . . ?
C1 N1 Au1 120.71(17) . . ?
C1 N1 C5 120.0(2) . . ?
C5 N1 Au1 119.21(17) . . ?

_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.112
_oxdiff_exptl_absorpt_empirical_full_min 0.887
####################################################################### 
# 
# 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 1869490'
_audit_update_record             
;
2018-09-24 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-09-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H7 Au F13 N'
_chemical_formula_sum            'C24 H7 Au F13 N'
_chemical_formula_weight         753.27
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.46347(12)
_cell_length_b                   12.3497(2)
_cell_length_c                   13.5523(2)
_cell_angle_alpha                116.3844(17)
_cell_angle_beta                 91.3367(13)
_cell_angle_gamma                93.6356(14)
_cell_volume                     1114.91(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19564
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      32.7020
_cell_measurement_theta_min      2.9910
_shelx_estimated_absorpt_T_max   0.730
_shelx_estimated_absorpt_T_min   0.413
_exptl_absorpt_coefficient_mu    6.721
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.13a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             708
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0236
0 0 -1 0.0378
0 -1 1 0.0487
0 0 1 0.0410
0 1 -1 0.0487
-1 0 0 0.0818
1 0 0 0.0678
0 1 0 0.0276

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05

_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27509
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         2.739
_diffrn_ambient_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1900
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00 106.80   0.80   15.00    --   19.62-178.00  60.00   91
  2  ω     -7.00  95.40   0.80   15.00    --   19.62  37.00-150.00  128
  3  ω    -57.00  45.40   0.80   15.00    --   19.62 -37.00  30.00  128
  4  ω     34.00 106.80   0.80   15.00    --   19.62-178.00 150.00   91
  5  ω    -80.00 -27.20   0.80   15.00    --  -20.40 131.00 104.00   66
  6  ω    -99.00  13.00   0.80   15.00    --  -20.40 -77.00 -90.00  140
  7  ω     -7.00  95.40   0.80   15.00    --   19.62  37.00  90.00  128
  8  ω    -20.00  61.60   0.80   15.00    --   19.62 -99.00 -90.00  102
  9  ω    -99.00 -56.60   0.80   15.00    --  -20.40 -77.00 120.00   53
 10  ω    -47.00  55.40   0.80   15.00    --  -20.40  37.00-150.00  128
;
_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      -0.0842099000
_diffrn_orient_matrix_UB_12      0.0201366000
_diffrn_orient_matrix_UB_13      0.0209988000
_diffrn_orient_matrix_UB_21      0.0388277000
_diffrn_orient_matrix_UB_22      0.0244589000
_diffrn_orient_matrix_UB_23      0.0546068000
_diffrn_orient_matrix_UB_31      0.0223527000
_diffrn_orient_matrix_UB_32      0.0559897000
_diffrn_orient_matrix_UB_33      -0.0013580000
_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                6455
_reflns_number_total             6819

_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 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6819
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0165
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0168P)²+0.7790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0379
_refine_ls_wR_factor_ref         0.0387
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C12-F1A \\sim C12-F1B \\sim C12-F2A \\sim C12-F2B \\sim C12-F3A \\sim C12-F3B
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
F1A \\sim F1B \\sim F2A \\sim F2B \\sim F3A \\sim F3B: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(F1A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F1B)
\\sim Ueq, Uanis(F2B) \\sim Ueq, Uanis(F3B) \\sim Ueq: with sigma of 0.002 and
sigma for terminal atoms of 0.004
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.72628(2) 0.61748(2) 0.22189(2) 0.01957(2) Uani 1 1 d . . . . .
C1 C 0.7647(3) 0.69411(19) 0.03761(17) 0.0275(4) Uani 1 1 d . . . . .
H1 H 0.760249 0.774326 0.094390 0.033 Uiso 1 1 calc R . . . .
C2 C 0.7884(3) 0.6766(2) -0.06905(18) 0.0316(5) Uani 1 1 d . . . . .
H2 H 0.799642 0.743620 -0.085835 0.038 Uiso 1 1 calc R . . . .
C3 C 0.7953(3) 0.5596(2) -0.15077(18) 0.0320(5) Uani 1 1 d . . . . .
H3 H 0.814228 0.545346 -0.224497 0.038 Uiso 1 1 calc R . . . .
C4 C 0.7745(3) 0.4634(2) -0.12484(17) 0.0277(4) Uani 1 1 d . . . . .
H4 H 0.776217 0.382546 -0.181016 0.033 Uiso 1 1 calc R . . . .
C5 C 0.7512(3) 0.48522(17) -0.01634(16) 0.0212(4) Uani 1 1 d . . . . .
C6 C 0.7316(3) 0.39168(17) 0.02325(16) 0.0223(4) Uani 1 1 d . . . . .
C7 C 0.7142(3) 0.43288(18) 0.13730(16) 0.0229(4) Uani 1 1 d . . . . .
C8 C 0.7003(3) 0.3477(2) 0.17838(19) 0.0321(5) Uani 1 1 d . . . . .
H8 H 0.688499 0.374065 0.255117 0.039 Uiso 1 1 calc R . . . .
C9 C 0.7035(4) 0.2247(2) 0.1087(2) 0.0405(6) Uani 1 1 d . . . . .
H9 H 0.694554 0.167334 0.137684 0.049 Uiso 1 1 calc R . . . .
C10 C 0.7197(4) 0.1863(2) -0.0032(2) 0.0376(5) Uani 1 1 d . . . . .
C11 C 0.7335(3) 0.26891(19) -0.04684(18) 0.0306(4) Uani 1 1 d . . . . .
H11 H 0.744075 0.241698 -0.123788 0.037 Uiso 1 1 calc R . . . .
C12 C 0.7262(4) 0.0546(3) -0.0801(2) 0.0595(9) Uani 1 1 d D . . . .
C13 C 0.7559(3) 0.80623(18) 0.30069(16) 0.0224(4) Uani 1 1 d . . . . .
C14 C 0.6158(3) 0.88001(19) 0.33292(18) 0.0265(4) Uani 1 1 d . . . . .
C15 C 0.6410(3) 1.0046(2) 0.3866(2) 0.0315(5) Uani 1 1 d . . . . .
C16 C 0.8127(3) 1.06030(19) 0.40843(19) 0.0307(4) Uani 1 1 d . . . . .
C17 C 0.9568(3) 0.9905(2) 0.37613(19) 0.0293(4) Uani 1 1 d . . . . .
C18 C 0.9250(3) 0.86608(19) 0.32409(18) 0.0261(4) Uani 1 1 d . . . . .
C19 C 0.7093(3) 0.62203(17) 0.37151(15) 0.0210(4) Uani 1 1 d . . . . .
C20 C 0.8606(3) 0.61794(18) 0.42999(17) 0.0233(4) Uani 1 1 d . . . . .
C21 C 0.8567(3) 0.63293(19) 0.53693(17) 0.0261(4) Uani 1 1 d . . . . .
C22 C 0.6960(3) 0.6504(2) 0.58758(17) 0.0289(4) Uani 1 1 d . . . . .
C23 C 0.5405(3) 0.6506(2) 0.53022(18) 0.0279(4) Uani 1 1 d . . . . .
C24 C 0.5494(3) 0.63691(19) 0.42400(17) 0.0248(4) Uani 1 1 d . . . . .
F1A F 0.8338(11) 0.0292(6) -0.1621(5) 0.0730(13) Uani 0.444(9) 1 d D U P A 2
F1B F 0.8932(6) 0.0350(4) -0.1204(5) 0.0717(12) Uani 0.556(9) 1 d D U P A 1
F2A F 0.5624(7) 0.0133(6) -0.1371(6) 0.0721(13) Uani 0.444(9) 1 d D U P A 2
F2B F 0.6148(9) 0.0121(5) -0.1689(4) 0.0800(13) Uani 0.556(9) 1 d D U P A 1
F3A F 0.7650(12) -0.0121(5) -0.0277(5) 0.0612(12) Uani 0.444(9) 1 d D U P A 2
F3B F 0.6856(9) -0.0198(4) -0.0347(4) 0.0591(10) Uani 0.556(9) 1 d D U P A 1
F4 F 0.44457(18) 0.83006(13) 0.31241(14) 0.0429(4) Uani 1 1 d . . . . .
F5 F 0.5012(2) 1.07313(14) 0.41816(16) 0.0522(4) Uani 1 1 d . . . . .
F6 F 0.8397(2) 1.18079(12) 0.46090(15) 0.0489(4) Uani 1 1 d . . . . .
F7 F 1.12407(19) 1.04496(14) 0.39726(15) 0.0466(4) Uani 1 1 d . . . . .
F8 F 1.07076(18) 0.80102(13) 0.29497(14) 0.0434(4) Uani 1 1 d . . . . .
F9 F 1.01931(17) 0.60019(12) 0.38251(11) 0.0320(3) Uani 1 1 d . . . . .
F10 F 1.00567(19) 0.62998(14) 0.59232(12) 0.0376(3) Uani 1 1 d . . . . .
F11 F 0.6890(2) 0.66648(16) 0.69150(12) 0.0455(4) Uani 1 1 d . . . . .
F12 F 0.3845(2) 0.66454(16) 0.57905(13) 0.0452(4) Uani 1 1 d . . . . .
F13 F 0.39582(17) 0.63866(14) 0.37138(11) 0.0374(3) Uani 1 1 d . . . . .
N1 N 0.7478(2) 0.60093(15) 0.06328(13) 0.0214(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 C7 2.041(2) . ?
Au1 C13 2.082(2) . ?
Au1 C19 2.0106(19) . ?
Au1 N1 2.0779(16) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(3) . ?
C1 N1 1.342(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C5 C6 1.475(3) . ?
C5 N1 1.357(2) . ?
C6 C7 1.408(3) . ?
C6 C11 1.387(3) . ?
C7 C8 1.391(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(3) . ?
C10 C11 1.388(3) . ?
C10 C12 1.497(4) . ?
C11 H11 0.9500 . ?
C12 F1A 1.320(4) . ?
C12 F1B 1.365(3) . ?
C12 F2A 1.370(4) . ?
C12 F2B 1.324(3) . ?
C12 F3A 1.344(4) . ?
C12 F3B 1.338(3) . ?
C13 C14 1.379(3) . ?
C13 C18 1.376(3) . ?
C14 C15 1.376(3) . ?
C14 F4 1.350(2) . ?
C15 C16 1.376(3) . ?
C15 F5 1.341(2) . ?
C16 C17 1.376(3) . ?
C16 F6 1.332(2) . ?
C17 C18 1.378(3) . ?
C17 F7 1.341(2) . ?
C18 F8 1.354(2) . ?
C19 C20 1.381(3) . ?
C19 C24 1.384(3) . ?
C20 C21 1.378(3) . ?
C20 F9 1.345(2) . ?
C21 C22 1.377(3) . ?
C21 F10 1.339(2) . ?
C22 C23 1.382(3) . ?
C22 F11 1.335(2) . ?
C23 C24 1.377(3) . ?
C23 F12 1.336(2) . ?
C24 F13 1.342(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Au1 C13 175.39(7) . . ?
C7 Au1 N1 81.11(7) . . ?
C19 Au1 C7 95.25(8) . . ?
C19 Au1 C13 87.92(8) . . ?
C19 Au1 N1 176.22(7) . . ?
N1 Au1 C13 95.66(7) . . ?
C2 C1 H1 119.1 . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.83(19) . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.5(2) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.77(19) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 125.49(18) . . ?
N1 C5 C4 119.73(18) . . ?
N1 C5 C6 114.78(17) . . ?
C7 C6 C5 116.74(17) . . ?
C11 C6 C5 122.42(18) . . ?
C11 C6 C7 120.83(19) . . ?
C6 C7 Au1 112.74(14) . . ?
C8 C7 Au1 128.67(16) . . ?
C8 C7 C6 118.52(19) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.9(2) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(2) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C11 121.0(2) . . ?
C9 C10 C12 120.7(2) . . ?
C11 C10 C12 118.2(2) . . ?
C6 C11 C10 119.2(2) . . ?
C6 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
F1A C12 C10 115.9(3) . . ?
F1A C12 F2A 100.8(4) . . ?
F1A C12 F3A 108.5(4) . . ?
F1B C12 C10 109.3(3) . . ?
F2A C12 C10 107.8(4) . . ?
F2B C12 C10 115.4(3) . . ?
F2B C12 F1B 104.6(4) . . ?
F2B C12 F3B 103.4(4) . . ?
F3A C12 C10 113.0(3) . . ?
F3A C12 F2A 110.1(5) . . ?
F3B C12 C10 114.2(3) . . ?
F3B C12 F1B 109.3(4) . . ?
C14 C13 Au1 124.83(15) . . ?
C18 C13 Au1 119.97(15) . . ?
C18 C13 C14 115.20(18) . . ?
C15 C14 C13 123.13(19) . . ?
F4 C14 C13 119.76(19) . . ?
F4 C14 C15 117.10(19) . . ?
C16 C15 C14 119.5(2) . . ?
F5 C15 C14 121.3(2) . . ?
F5 C15 C16 119.2(2) . . ?
C15 C16 C17 119.5(2) . . ?
F6 C16 C15 120.4(2) . . ?
F6 C16 C17 120.2(2) . . ?
C16 C17 C18 118.87(19) . . ?
F7 C17 C16 119.4(2) . . ?
F7 C17 C18 121.7(2) . . ?
C13 C18 C17 123.78(19) . . ?
F8 C18 C13 119.35(19) . . ?
F8 C18 C17 116.87(19) . . ?
C20 C19 Au1 121.03(14) . . ?
C20 C19 C24 116.60(18) . . ?
C24 C19 Au1 122.26(15) . . ?
C21 C20 C19 122.49(18) . . ?
F9 C20 C19 119.55(18) . . ?
F9 C20 C21 117.95(18) . . ?
C22 C21 C20 119.35(19) . . ?
F10 C21 C20 121.36(19) . . ?
F10 C21 C22 119.28(19) . . ?
C21 C22 C23 119.77(19) . . ?
F11 C22 C21 120.5(2) . . ?
F11 C22 C23 119.7(2) . . ?
C24 C23 C22 119.43(19) . . ?
F12 C23 C22 119.39(19) . . ?
F12 C23 C24 121.2(2) . . ?
C23 C24 C19 122.28(19) . . ?
F13 C24 C19 120.05(18) . . ?
F13 C24 C23 117.67(18) . . ?
C1 N1 Au1 124.97(14) . . ?
C1 N1 C5 120.40(17) . . ?
C5 N1 Au1 114.57(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 C7 C8 C9 -176.5(2) . . . . ?
Au1 C13 C14 C15 178.87(18) . . . . ?
Au1 C13 C14 F4 -0.8(3) . . . . ?
Au1 C13 C18 C17 -179.86(17) . . . . ?
Au1 C13 C18 F8 0.3(3) . . . . ?
Au1 C19 C20 C21 173.41(16) . . . . ?
Au1 C19 C20 F9 -5.8(3) . . . . ?
Au1 C19 C24 C23 -174.24(17) . . . . ?
Au1 C19 C24 F13 5.6(3) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C2 C1 N1 Au1 176.33(17) . . . . ?
C2 C1 N1 C5 -0.9(3) . . . . ?
C2 C3 C4 C5 -1.5(3) . . . . ?
C3 C4 C5 C6 -178.6(2) . . . . ?
C3 C4 C5 N1 0.5(3) . . . . ?
C4 C5 C6 C7 178.3(2) . . . . ?
C4 C5 C6 C11 -0.5(3) . . . . ?
C4 C5 N1 Au1 -176.71(15) . . . . ?
C4 C5 N1 C1 0.7(3) . . . . ?
C5 C6 C7 Au1 -1.2(2) . . . . ?
C5 C6 C7 C8 -178.30(19) . . . . ?
C5 C6 C11 C10 178.1(2) . . . . ?
C6 C5 N1 Au1 2.4(2) . . . . ?
C6 C5 N1 C1 179.87(18) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C7 C6 C11 C10 -0.6(3) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C8 C9 C10 C12 179.1(3) . . . . ?
C9 C10 C11 C6 0.3(4) . . . . ?
C9 C10 C12 F1A -143.5(5) . . . . ?
C9 C10 C12 F1B -112.3(4) . . . . ?
C9 C10 C12 F2A 104.5(5) . . . . ?
C9 C10 C12 F2B 130.2(5) . . . . ?
C9 C10 C12 F3A -17.4(6) . . . . ?
C9 C10 C12 F3B 10.5(5) . . . . ?
C11 C6 C7 Au1 177.53(17) . . . . ?
C11 C6 C7 C8 0.5(3) . . . . ?
C11 C10 C12 F1A 35.4(6) . . . . ?
C11 C10 C12 F1B 66.6(4) . . . . ?
C11 C10 C12 F2A -76.6(4) . . . . ?
C11 C10 C12 F2B -50.9(5) . . . . ?
C11 C10 C12 F3A 161.5(5) . . . . ?
C11 C10 C12 F3B -170.6(4) . . . . ?
C12 C10 C11 C6 -178.6(2) . . . . ?
C13 C14 C15 C16 1.1(4) . . . . ?
C13 C14 C15 F5 -178.9(2) . . . . ?
C14 C13 C18 C17 0.2(3) . . . . ?
C14 C13 C18 F8 -179.68(19) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C14 C15 C16 F6 -179.6(2) . . . . ?
C15 C16 C17 C18 -1.1(4) . . . . ?
C15 C16 C17 F7 179.8(2) . . . . ?
C16 C17 C18 C13 0.9(4) . . . . ?
C16 C17 C18 F8 -179.2(2) . . . . ?
C18 C13 C14 C15 -1.2(3) . . . . ?
C18 C13 C14 F4 179.15(19) . . . . ?
C19 C20 C21 C22 1.3(3) . . . . ?
C19 C20 C21 F10 -179.21(19) . . . . ?
C20 C19 C24 C23 1.8(3) . . . . ?
C20 C19 C24 F13 -178.32(18) . . . . ?
C20 C21 C22 C23 1.1(3) . . . . ?
C20 C21 C22 F11 -179.2(2) . . . . ?
C21 C22 C23 C24 -1.9(3) . . . . ?
C21 C22 C23 F12 178.3(2) . . . . ?
C22 C23 C24 C19 0.4(3) . . . . ?
C22 C23 C24 F13 -179.4(2) . . . . ?
C24 C19 C20 C21 -2.7(3) . . . . ?
C24 C19 C20 F9 178.12(18) . . . . ?
F4 C14 C15 C16 -179.3(2) . . . . ?
F4 C14 C15 F5 0.8(3) . . . . ?
F5 C15 C16 C17 -179.9(2) . . . . ?
F5 C15 C16 F6 0.4(4) . . . . ?
F6 C16 C17 C18 178.7(2) . . . . ?
F6 C16 C17 F7 -0.5(4) . . . . ?
F7 C17 C18 C13 180.0(2) . . . . ?
F7 C17 C18 F8 -0.1(3) . . . . ?
F9 C20 C21 C22 -179.52(19) . . . . ?
F9 C20 C21 F10 0.0(3) . . . . ?
F10 C21 C22 C23 -178.4(2) . . . . ?
F10 C21 C22 F11 1.3(3) . . . . ?
F11 C22 C23 C24 178.4(2) . . . . ?
F11 C22 C23 F12 -1.3(3) . . . . ?
F12 C23 C24 C19 -179.9(2) . . . . ?
F12 C23 C24 F13 0.3(3) . . . . ?
N1 C1 C2 C3 -0.3(4) . . . . ?
N1 C5 C6 C7 -0.8(3) . . . . ?
N1 C5 C6 C11 -179.5(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 1.294
_oxdiff_exptl_absorpt_empirical_full_min 0.820
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1869497'
_audit_update_record             
;
2018-09-24 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H7 Au Cl F8 N O'
_chemical_formula_sum            'C18 H7 Au Cl F8 N O'
_chemical_formula_weight         637.66
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4931(3)
_cell_length_b                   9.5611(3)
_cell_length_c                   15.0285(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.074(2)
_cell_angle_gamma                90
_cell_volume                     1790.59(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13203
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      32.0120
_cell_measurement_theta_min      2.6850
_shelx_estimated_absorpt_T_max   0.589
_shelx_estimated_absorpt_T_min   0.345
_exptl_absorpt_coefficient_mu    8.456
_exptl_absorpt_correction_T_max  0.568
_exptl_absorpt_correction_T_min  0.273
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.13a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0588
-1 -1 0 0.0806
0 1 0 0.0745
0 -1 0 0.0905
-1 0 0 0.0359
1 0 0 0.0359
0 0 -1 0.0588

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07

_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43632
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.527
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  21.40   0.80   30.00    --  -19.65 -99.00-150.00   58
  2  ω    -25.00  21.40   0.80   30.00    --  -19.65 -99.00 -30.00   58
  3  ω     -9.00  93.40   0.80   30.00    --   20.43  57.00-150.00  128
  4  ω    -25.00  61.40   0.80   30.00    --   20.43 -99.00 -60.00  108
  5  ω     -9.00  93.40   0.80   30.00    --   20.43  57.00  90.00  128
  6  ω    -25.00  61.40   0.80   30.00    --   20.43 -99.00  90.00  108
  7  ω    -25.00  61.40   0.80   30.00    --   20.43 -99.00  60.00  108
  8  ω    -25.00  21.40   0.80   30.00    --  -19.65 -99.00 -90.00   58
  9  ω    -46.00  55.60   0.80   30.00    --  -19.65  38.00-180.00  127
 10  ω   -108.00 -83.20   0.80   30.00    --  -19.65 178.00  90.00   31
 11  ω     -6.00  95.60   0.80   30.00    --   20.43  38.00 -30.00  127
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0378679000
_diffrn_orient_matrix_UB_12      0.0532806000
_diffrn_orient_matrix_UB_13      0.0074823000
_diffrn_orient_matrix_UB_21      0.0170184000
_diffrn_orient_matrix_UB_22      0.0002648000
_diffrn_orient_matrix_UB_23      0.0460447000
_diffrn_orient_matrix_UB_31      0.0389323000
_diffrn_orient_matrix_UB_32      0.0516162000
_diffrn_orient_matrix_UB_33      -0.0079489000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4515
_reflns_number_total             5470

_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 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.353
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5470
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+2.1993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0748
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C12-F1A \\sim C12-F1B \\sim C12-F2A \\sim C12-F2B \\sim C12-F3A \\sim C12-F3B
 with sigma of 0.005
 F1A-F2A \\sim F2A-F3A \\sim F3A-F1A \\sim F1B-F2B \\sim F2B-F3B \\sim F3B-F1B
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
F1A \\sim F2A \\sim F3A \\sim F1B \\sim F2B \\sim F3B: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
4. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.58043(2) 0.10064(2) 0.66404(2) 0.02947(6) Uani 1 1 d . . . . .
C1 C 0.7116(3) -0.1641(5) 0.6549(3) 0.0382(9) Uani 1 1 d . . . . .
H1 H 0.769454 -0.109338 0.680223 0.046 Uiso 1 1 calc R . . . .
C2 C 0.7288(4) -0.3008(5) 0.6360(3) 0.0447(10) Uani 1 1 d . . . . .
H2 H 0.797972 -0.340917 0.647792 0.054 Uiso 1 1 calc R . . . .
C3 C 0.6445(4) -0.3811(5) 0.5995(4) 0.0473(11) Uani 1 1 d . . . . .
H3 H 0.654812 -0.477148 0.586226 0.057 Uiso 1 1 calc R . . . .
C4 C 0.5449(4) -0.3193(5) 0.5825(3) 0.0422(10) Uani 1 1 d . . . . .
H4 H 0.486257 -0.373092 0.557598 0.051 Uiso 1 1 calc R . . . .
C5 C 0.5306(3) -0.1796(4) 0.6016(3) 0.0315(8) Uani 1 1 d . . . . .
C6 C 0.4309(3) -0.1017(4) 0.5847(3) 0.0299(8) Uani 1 1 d . . . . .
C7 C 0.4334(3) 0.0403(4) 0.6079(2) 0.0301(8) Uani 1 1 d . . . . .
C8 C 0.3424(3) 0.1220(4) 0.5929(3) 0.0343(8) Uani 1 1 d . . . . .
H8 H 0.343249 0.218519 0.608051 0.041 Uiso 1 1 calc R . . . .
C9 C 0.2496(3) 0.0589(5) 0.5551(3) 0.0364(9) Uani 1 1 d . . . . .
C10 C 0.2451(3) -0.0782(5) 0.5309(3) 0.0412(10) Uani 1 1 d . . . . .
H10 H 0.180720 -0.116875 0.503835 0.049 Uiso 1 1 calc R . . . .
C11 C 0.3363(3) -0.1610(5) 0.5465(3) 0.0372(9) Uani 1 1 d . . . . .
H11 H 0.334081 -0.257489 0.531312 0.045 Uiso 1 1 calc R . . . .
C12 C 0.0930(3) 0.1644(4) 0.5926(3) 0.0499(12) Uani 1 1 d D . . . .
C13 C 0.7298(3) 0.1531(5) 0.7283(3) 0.0377(9) Uani 1 1 d . . . . .
C14 C 0.7628(4) 0.0936(5) 0.8093(3) 0.0438(11) Uani 1 1 d . . . . .
C15 C 0.8588(4) 0.1263(6) 0.8572(4) 0.0522(13) Uani 1 1 d . . . . .
C16 C 0.9231(3) 0.2290(6) 0.8236(3) 0.0508(13) Uani 1 1 d . . . . .
C17 C 0.8919(3) 0.2943(5) 0.7450(3) 0.0465(11) Uani 1 1 d . . . . .
C18 C 0.7971(3) 0.2545(5) 0.6985(3) 0.0392(9) Uani 1 1 d . . . . .
Cl1 Cl 0.52646(9) 0.32417(11) 0.68143(8) 0.0424(2) Uani 1 1 d . . . . .
F1A F 0.0698(8) 0.0671(10) 0.6518(7) 0.0792(17) Uani 0.354(7) 1 d D U P A 1
F2A F 0.1462(7) 0.2645(9) 0.6422(7) 0.0714(17) Uani 0.354(7) 1 d D U P A 1
F3A F 0.0003(6) 0.2239(10) 0.5645(9) 0.0634(16) Uani 0.354(7) 1 d D U P A 1
F4 F 0.6998(2) -0.0020(3) 0.8463(2) 0.0594(8) Uani 1 1 d . . . . .
F5 F 0.8854(3) 0.0666(4) 0.9354(2) 0.0770(10) Uani 1 1 d . . . . .
F6 F 1.0156(2) 0.2639(4) 0.8684(2) 0.0749(10) Uani 1 1 d . . . . .
F7 F 0.9533(2) 0.3954(3) 0.7135(2) 0.0620(9) Uani 1 1 d . . . . .
F8 F 0.7727(2) 0.3205(3) 0.61988(18) 0.0468(6) Uani 1 1 d . . . . .
N1 N 0.6142(3) -0.1036(3) 0.6386(2) 0.0309(7) Uani 1 1 d . . . . .
O1 O 0.1595(2) 0.1456(4) 0.5329(2) 0.0486(8) Uani 1 1 d . . . . .
F1B F 0.0397(4) 0.0416(5) 0.6016(5) 0.0778(14) Uani 0.646(7) 1 d D U P A 2
F2B F 0.1258(5) 0.2004(7) 0.6752(3) 0.0760(14) Uani 0.646(7) 1 d D U P A 2
F3B F 0.0167(4) 0.2536(5) 0.5635(5) 0.0589(12) Uani 0.646(7) 1 d D U P A 2


_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 C7 2.050(4) . ?
Au1 C13 2.100(4) . ?
Au1 Cl1 2.2618(10) . ?
Au1 N1 2.039(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.358(6) . ?
C1 N1 1.354(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(6) . ?
C5 C6 1.457(5) . ?
C5 N1 1.358(5) . ?
C6 C7 1.402(5) . ?
C6 C11 1.397(5) . ?
C7 C8 1.385(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(6) . ?
C9 C10 1.360(6) . ?
C9 O1 1.419(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(6) . ?
C11 H11 0.9500 . ?
C12 F1A 1.333(4) . ?
C12 F2A 1.358(4) . ?
C12 F3A 1.332(4) . ?
C12 O1 1.279(6) . ?
C12 F1B 1.361(4) . ?
C12 F2B 1.325(4) . ?
C12 F3B 1.329(4) . ?
C13 C14 1.380(6) . ?
C13 C18 1.378(6) . ?
C14 C15 1.390(6) . ?
C14 F4 1.352(6) . ?
C15 C16 1.386(8) . ?
C15 F5 1.327(6) . ?
C16 C17 1.368(7) . ?
C16 F6 1.338(5) . ?
C17 C18 1.386(6) . ?
C17 F7 1.341(6) . ?
C18 F8 1.354(5) . ?

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
C7 Au1 C13 176.28(16) . . ?
C7 Au1 Cl1 92.73(12) . . ?
C13 Au1 Cl1 89.06(12) . . ?
N1 Au1 C7 81.05(15) . . ?
N1 Au1 C13 97.26(15) . . ?
N1 Au1 Cl1 173.52(10) . . ?
C2 C1 H1 119.1 . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.8(4) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.3(4) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 125.4(4) . . ?
N1 C5 C4 119.7(4) . . ?
N1 C5 C6 114.9(3) . . ?
C7 C6 C5 116.6(3) . . ?
C11 C6 C5 123.5(4) . . ?
C11 C6 C7 119.9(4) . . ?
C6 C7 Au1 112.2(3) . . ?
C8 C7 Au1 127.6(3) . . ?
C8 C7 C6 120.2(4) . . ?
C7 C8 H8 120.9 . . ?
C7 C8 C9 118.1(4) . . ?
C9 C8 H8 120.9 . . ?
C8 C9 O1 117.8(4) . . ?
C10 C9 C8 123.0(4) . . ?
C10 C9 O1 118.9(4) . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.0(4) . . ?
C11 C10 H10 120.5 . . ?
C6 C11 H11 120.1 . . ?
C10 C11 C6 119.8(4) . . ?
C10 C11 H11 120.1 . . ?
F1A C12 F2A 104.3(4) . . ?
F3A C12 F1A 106.6(4) . . ?
F3A C12 F2A 104.7(4) . . ?
O1 C12 F1A 123.6(6) . . ?
O1 C12 F2A 99.6(6) . . ?
O1 C12 F3A 115.5(7) . . ?
O1 C12 F1B 107.2(4) . . ?
O1 C12 F2B 121.4(4) . . ?
O1 C12 F3B 110.2(5) . . ?
F2B C12 F1B 104.6(3) . . ?
F2B C12 F3B 108.0(4) . . ?
F3B C12 F1B 104.0(4) . . ?
C14 C13 Au1 120.5(3) . . ?
C18 C13 Au1 124.1(3) . . ?
C18 C13 C14 115.2(4) . . ?
C13 C14 C15 123.9(5) . . ?
F4 C14 C13 119.7(4) . . ?
F4 C14 C15 116.4(4) . . ?
C16 C15 C14 118.1(5) . . ?
F5 C15 C14 121.0(5) . . ?
F5 C15 C16 120.8(4) . . ?
C17 C16 C15 120.1(4) . . ?
F6 C16 C15 119.7(5) . . ?
F6 C16 C17 120.2(5) . . ?
C16 C17 C18 119.4(5) . . ?
F7 C17 C16 120.0(4) . . ?
F7 C17 C18 120.6(5) . . ?
C13 C18 C17 123.3(4) . . ?
F8 C18 C13 120.4(4) . . ?
F8 C18 C17 116.3(4) . . ?
C1 N1 Au1 124.8(3) . . ?
C1 N1 C5 120.0(3) . . ?
C5 N1 Au1 115.2(3) . . ?
C12 O1 C9 117.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 C7 C8 C9 -178.9(3) . . . . ?
Au1 C13 C14 C15 -177.9(4) . . . . ?
Au1 C13 C14 F4 1.8(6) . . . . ?
Au1 C13 C18 C17 175.4(3) . . . . ?
Au1 C13 C18 F8 -5.0(6) . . . . ?
C1 C2 C3 C4 0.5(8) . . . . ?
C2 C1 N1 Au1 -179.8(3) . . . . ?
C2 C1 N1 C5 -0.6(6) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C3 C4 C5 C6 178.2(4) . . . . ?
C3 C4 C5 N1 -1.1(7) . . . . ?
C4 C5 C6 C7 -179.1(4) . . . . ?
C4 C5 C6 C11 0.2(6) . . . . ?
C4 C5 N1 Au1 -179.5(3) . . . . ?
C4 C5 N1 C1 1.3(6) . . . . ?
C5 C6 C7 Au1 -1.5(4) . . . . ?
C5 C6 C7 C8 179.2(3) . . . . ?
C5 C6 C11 C10 -178.6(4) . . . . ?
C6 C5 N1 Au1 1.1(4) . . . . ?
C6 C5 N1 C1 -178.1(4) . . . . ?
C6 C7 C8 C9 0.4(6) . . . . ?
C7 C6 C11 C10 0.7(6) . . . . ?
C7 C8 C9 C10 -1.1(6) . . . . ?
C7 C8 C9 O1 -174.7(3) . . . . ?
C8 C9 C10 C11 1.6(7) . . . . ?
C8 C9 O1 C12 -90.0(5) . . . . ?
C9 C10 C11 C6 -1.4(7) . . . . ?
C10 C9 O1 C12 96.1(5) . . . . ?
C11 C6 C7 Au1 179.2(3) . . . . ?
C11 C6 C7 C8 -0.2(6) . . . . ?
C13 C14 C15 C16 2.9(8) . . . . ?
C13 C14 C15 F5 179.1(5) . . . . ?
C14 C13 C18 C17 0.6(6) . . . . ?
C14 C13 C18 F8 -179.8(4) . . . . ?
C14 C15 C16 C17 -0.6(8) . . . . ?
C14 C15 C16 F6 179.5(4) . . . . ?
C15 C16 C17 C18 -1.5(7) . . . . ?
C15 C16 C17 F7 178.8(4) . . . . ?
C16 C17 C18 C13 1.5(7) . . . . ?
C16 C17 C18 F8 -178.1(4) . . . . ?
C18 C13 C14 C15 -2.8(7) . . . . ?
C18 C13 C14 F4 176.9(4) . . . . ?
F1A C12 O1 C9 -33.9(8) . . . . ?
F2A C12 O1 C9 80.6(6) . . . . ?
F3A C12 O1 C9 -168.0(6) . . . . ?
F4 C14 C15 C16 -176.8(4) . . . . ?
F4 C14 C15 F5 -0.6(7) . . . . ?
F5 C15 C16 C17 -176.9(5) . . . . ?
F5 C15 C16 F6 3.2(8) . . . . ?
F6 C16 C17 C18 178.4(4) . . . . ?
F6 C16 C17 F7 -1.3(7) . . . . ?
F7 C17 C18 C13 -178.8(4) . . . . ?
F7 C17 C18 F8 1.6(6) . . . . ?
N1 C1 C2 C3 -0.3(7) . . . . ?
N1 C5 C6 C7 0.2(5) . . . . ?
N1 C5 C6 C11 179.6(4) . . . . ?
O1 C9 C10 C11 175.2(4) . . . . ?
F1B C12 O1 C9 -70.8(5) . . . . ?
F2B C12 O1 C9 49.0(6) . . . . ?
F3B C12 O1 C9 176.6(4) . . . . ?

_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 1.247
_oxdiff_exptl_absorpt_empirical_full_min 0.845
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1869493'
_audit_update_record             
;
2018-09-24 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-09-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H11 Au F9 N'
_chemical_formula_sum            'C26 H11 Au F9 N'
_chemical_formula_weight         705.32
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.12708(9)
_cell_length_b                   7.59256(9)
_cell_length_c                   20.4351(3)
_cell_angle_alpha                92.6860(10)
_cell_angle_beta                 90.1522(10)
_cell_angle_gamma                94.7363(10)
_cell_volume                     1100.79(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19795
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      32.5600
_cell_measurement_theta_min      2.6920
_shelx_estimated_absorpt_T_max   0.773
_shelx_estimated_absorpt_T_min   0.330
_exptl_absorpt_coefficient_mu    6.775
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.13a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             668
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0487
0 -2 1 0.0963
-2 2 1 0.0919
3 0 -4 0.0309
2 -2 -1 0.0709
0 1 0 0.1022
0 0 -1 0.0228
0 0 1 0.0148

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04

_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27018
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.695
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  48.40   0.80   20.00    --   19.62 -57.00-120.00  128
  2  ω    -10.00  94.00   0.80   20.00    --   19.62  57.00 120.00  130
  3  ω    -20.00  61.60   0.80   20.00    --   19.62 -99.00-150.00  102
  4  ω     -7.00  95.40   0.80   20.00    --   19.62  37.00  30.00  128
  5  ω    -35.00  15.40   0.80   20.00    --  -20.24 -85.00 128.00   63
  6  ω    -83.00 -28.60   0.80   20.00    --  -20.24 133.00 -79.55   68
  7  ω    -57.00  45.40   0.80   20.00    --   19.62 -37.00  30.00  128
  8  ω    -10.00  94.00   0.80   20.00    --   19.62  57.00 -30.00  130
  9  ω     -7.00  95.40   0.80   20.00    --   19.62  37.00-120.00  128
 10  ω   -109.00 -71.40   0.80   20.00    --  -20.24 178.00   0.00   47
;
_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      -0.0418558000
_diffrn_orient_matrix_UB_12      0.0147997000
_diffrn_orient_matrix_UB_13      -0.0305745000
_diffrn_orient_matrix_UB_21      0.0675792000
_diffrn_orient_matrix_UB_22      0.0723954000
_diffrn_orient_matrix_UB_23      -0.0043510000
_diffrn_orient_matrix_UB_31      0.0604495000
_diffrn_orient_matrix_UB_32      -0.0578516000
_diffrn_orient_matrix_UB_33      -0.0159295000
_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                6311
_reflns_number_total             6721

_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 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.156
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6721
_refine_ls_number_restraints     158
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0192
_refine_ls_restrained_S_all      1.173
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0224P)²+0.9035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0462
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C12A-F1A \\sim C12A-F2A \\sim C12A-F3A \\sim C12B-F1B \\sim C12B-F2B \\sim
C12B-F3B
 with sigma of 0.005
 C10-C12A \\sim C10-C12B
 with sigma of 0.01
3. Restrained planarity
 C6, C7, C8, C9, C10, C11, C12B
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C10 \\sim C12A \\sim C12B \\sim F1A \\sim F1B \\sim F2A \\sim F2B \\sim F3A
\\sim F3B: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C12A) \\sim Ueq, Uanis(C12B) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
5. Others
 Sof(C12B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=1-FVAR(1)
 Sof(C12A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C11(H11), C22(H22), C23(H23),
 C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.02767(2) 0.80532(2) 0.27868(2) 0.02020(3) Uani 1 1 d . . . . .
C1 C -0.3075(3) 0.6224(3) 0.34835(12) 0.0265(5) Uani 1 1 d . . . . .
H1 H -0.240868 0.657502 0.387770 0.032 Uiso 1 1 calc R . . . .
C2 C -0.4754(4) 0.5195(4) 0.35138(13) 0.0302(5) Uani 1 1 d . . . . .
H2 H -0.523196 0.482314 0.392290 0.036 Uiso 1 1 calc R . . . .
C3 C -0.5734(3) 0.4712(4) 0.29387(14) 0.0304(5) Uani 1 1 d . . . . .
H3 H -0.688258 0.398359 0.294764 0.036 Uiso 1 1 calc R . . . .
C4 C -0.5029(3) 0.5299(3) 0.23533(13) 0.0269(5) Uani 1 1 d . . . . .
H4 H -0.571411 0.500800 0.195822 0.032 Uiso 1 1 calc R . . . .
C5 C -0.3321(3) 0.6312(3) 0.23399(11) 0.0228(4) Uani 1 1 d . . . . .
C6 C -0.2386(3) 0.6966(3) 0.17508(11) 0.0252(4) Uani 1 1 d . . . . .
C7 C -0.0536(3) 0.7730(2) 0.18266(11) 0.0245(4) Uani 1 1 d . . . . .
C8 C 0.0425(4) 0.8344(3) 0.12828(12) 0.0331(5) Uani 1 1 d . . . . .
H8 H 0.166031 0.890923 0.133175 0.040 Uiso 1 1 calc R . . . .
C9 C -0.0414(5) 0.8136(4) 0.06660(14) 0.0422(7) Uani 1 1 d . . . . .
H9 H 0.027234 0.850402 0.029150 0.051 Uiso 1 1 calc R . . . .
C10 C -0.2242(5) 0.7395(4) 0.05972(15) 0.0459(6) Uani 1 1 d D U . . .
C11 C -0.3233(4) 0.6779(3) 0.11309(13) 0.0352(6) Uani 1 1 d . . . . .
H11 H -0.447609 0.623328 0.107765 0.042 Uiso 1 1 calc R . . . .
C12A C -0.2954(7) 0.7082(6) -0.0100(2) 0.0537(7) Uani 0.599(6) 1 d D U P A 1
C12B C -0.3283(10) 0.7393(7) -0.0036(3) 0.0534(8) Uani 0.401(6) 1 d D U P A 2
C13 C 0.1093(3) 0.8319(3) 0.37748(11) 0.0223(4) Uani 1 1 d . . . . .
C14 C 0.1343(3) 0.6856(3) 0.41362(12) 0.0248(4) Uani 1 1 d . . . . .
C15 C 0.2059(4) 0.6960(4) 0.47632(13) 0.0316(5) Uani 1 1 d . . . . .
C16 C 0.2548(4) 0.8585(4) 0.50599(13) 0.0351(6) Uani 1 1 d . . . . .
C17 C 0.2314(4) 1.0089(4) 0.47249(13) 0.0319(5) Uani 1 1 d . . . . .
C18 C 0.1599(4) 0.9920(3) 0.40972(12) 0.0266(5) Uani 1 1 d . . . . .
C19 C 0.2721(4) 0.9248(3) 0.25642(12) 0.0262(5) Uani 1 1 d . . . . .
C20 C 0.4152(4) 0.9990(3) 0.24156(12) 0.0265(5) Uani 1 1 d . . . . .
C21 C 0.5918(3) 1.0928(3) 0.22302(12) 0.0239(4) Uani 1 1 d . . . . .
C22 C 0.7277(4) 1.1473(3) 0.27082(12) 0.0275(5) Uani 1 1 d . . . . .
H22 H 0.704946 1.119956 0.315142 0.033 Uiso 1 1 calc R . . . .
C23 C 0.8942(4) 1.2403(3) 0.25460(13) 0.0304(5) Uani 1 1 d . . . . .
H23 H 0.985636 1.278477 0.287256 0.036 Uiso 1 1 calc R . . . .
C24 C 0.9246(4) 1.2764(4) 0.19001(15) 0.0326(5) Uani 1 1 d . . . . .
C25 C 0.7954(4) 1.2256(4) 0.14107(14) 0.0337(5) Uani 1 1 d . . . . .
H25 H 0.820134 1.253097 0.096887 0.040 Uiso 1 1 calc R . . . .
C26 C 0.6283(4) 1.1332(3) 0.15813(12) 0.0293(5) Uani 1 1 d . . . . .
H26 H 0.537250 1.096722 0.125158 0.035 Uiso 1 1 calc R . . . .
F1A F -0.2265(7) 0.8349(6) -0.04892(18) 0.0568(9) Uani 0.599(6) 1 d D U P A 1
F1B F -0.3091(11) 0.8993(8) -0.0302(3) 0.0612(11) Uani 0.401(6) 1 d D U P A 2
F2A F -0.2450(8) 0.5562(7) -0.0388(2) 0.0680(10) Uani 0.599(6) 1 d D U P A 1
F2B F -0.3007(11) 0.6123(10) -0.0481(3) 0.0648(10) Uani 0.401(6) 1 d D U P A 2
F3A F -0.4848(7) 0.6869(7) -0.0097(2) 0.0610(9) Uani 0.599(6) 1 d D U P A 1
F3B F -0.5148(10) 0.7516(11) 0.0005(4) 0.0612(11) Uani 0.401(6) 1 d D U P A 2
F4 F 0.0893(2) 0.52068(19) 0.38672(8) 0.0318(3) Uani 1 1 d . . . . .
F5 F 0.2305(3) 0.5488(3) 0.50852(9) 0.0487(5) Uani 1 1 d . . . . .
F6 F 0.3272(3) 0.8736(3) 0.56681(9) 0.0559(5) Uani 1 1 d . . . . .
F7 F 0.2796(3) 1.1691(2) 0.50144(9) 0.0504(5) Uani 1 1 d . . . . .
F8 F 0.1399(3) 1.1445(2) 0.37964(9) 0.0412(4) Uani 1 1 d . . . . .
F9 F 1.0885(3) 1.3669(3) 0.17405(11) 0.0530(5) Uani 1 1 d . . . . .
N1 N -0.2356(3) 0.6745(2) 0.29085(10) 0.0221(4) 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 C7 2.042(2) . ?
Au1 C13 2.096(2) . ?
Au1 C19 1.961(3) . ?
Au1 N1 2.0706(19) . ?
C1 H1 0.9500 . ?
C1 C2 1.377(3) . ?
C1 N1 1.347(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(3) . ?
C5 C6 1.465(3) . ?
C5 N1 1.361(3) . ?
C6 C7 1.401(3) . ?
C6 C11 1.398(3) . ?
C7 C8 1.386(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(4) . ?
C10 C11 1.380(4) . ?
C10 C12A 1.512(6) . ?
C10 C12B 1.490(7) . ?
C11 H11 0.9500 . ?
C12A F1A 1.339(4) . ?
C12A F2A 1.346(4) . ?
C12A F3A 1.346(4) . ?
C12B F1B 1.351(4) . ?
C12B F2B 1.321(4) . ?
C12B F3B 1.343(4) . ?
C13 C14 1.386(3) . ?
C13 C18 1.376(3) . ?
C14 C15 1.374(4) . ?
C14 F4 1.357(3) . ?
C15 C16 1.367(4) . ?
C15 F5 1.347(3) . ?
C16 C17 1.381(4) . ?
C16 F6 1.341(3) . ?
C17 C18 1.375(3) . ?
C17 F7 1.345(3) . ?
C18 F8 1.353(3) . ?
C19 C20 1.172(4) . ?
C20 C21 1.454(3) . ?
C21 C22 1.398(3) . ?
C21 C26 1.395(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(4) . ?
C24 C25 1.377(4) . ?
C24 F9 1.354(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(4) . ?
C26 H26 0.9500 . ?

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
C7 Au1 C13 178.62(8) . . ?
C7 Au1 N1 81.03(9) . . ?
C19 Au1 C7 92.48(10) . . ?
C19 Au1 C13 88.39(9) . . ?
C19 Au1 N1 173.49(9) . . ?
N1 Au1 C13 98.08(8) . . ?
C2 C1 H1 119.2 . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.6(2) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 118.9(2) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(2) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 125.6(2) . . ?
N1 C5 C4 119.7(2) . . ?
N1 C5 C6 114.7(2) . . ?
C7 C6 C5 116.9(2) . . ?
C11 C6 C5 122.7(2) . . ?
C11 C6 C7 120.4(2) . . ?
C6 C7 Au1 112.46(17) . . ?
C8 C7 Au1 127.87(19) . . ?
C8 C7 C6 119.2(2) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.8(3) . . ?
C9 C10 C12A 115.6(3) . . ?
C9 C10 C12B 121.5(4) . . ?
C11 C10 C12A 123.0(3) . . ?
C11 C10 C12B 117.3(4) . . ?
C6 C11 H11 120.4 . . ?
C10 C11 C6 119.2(3) . . ?
C10 C11 H11 120.4 . . ?
F1A C12A C10 112.1(4) . . ?
F1A C12A F2A 104.9(4) . . ?
F1A C12A F3A 113.5(4) . . ?
F2A C12A C10 113.3(4) . . ?
F3A C12A C10 109.1(4) . . ?
F3A C12A F2A 103.8(4) . . ?
F1B C12B C10 111.8(5) . . ?
F2B C12B C10 117.6(5) . . ?
F2B C12B F1B 110.7(6) . . ?
F2B C12B F3B 107.4(6) . . ?
F3B C12B C10 116.2(6) . . ?
F3B C12B F1B 89.6(6) . . ?
C14 C13 Au1 121.48(17) . . ?
C18 C13 Au1 123.64(17) . . ?
C18 C13 C14 114.6(2) . . ?
C15 C14 C13 123.7(2) . . ?
F4 C14 C13 119.7(2) . . ?
F4 C14 C15 116.5(2) . . ?
C16 C15 C14 119.3(2) . . ?
F5 C15 C14 121.0(3) . . ?
F5 C15 C16 119.7(2) . . ?
C15 C16 C17 119.5(2) . . ?
F6 C16 C15 121.0(3) . . ?
F6 C16 C17 119.6(3) . . ?
C18 C17 C16 119.2(2) . . ?
F7 C17 C16 119.7(2) . . ?
F7 C17 C18 121.1(3) . . ?
C17 C18 C13 123.7(2) . . ?
F8 C18 C13 120.0(2) . . ?
F8 C18 C17 116.3(2) . . ?
C20 C19 Au1 177.8(2) . . ?
C19 C20 C21 179.3(3) . . ?
C22 C21 C20 120.0(2) . . ?
C26 C21 C20 121.4(2) . . ?
C26 C21 C22 118.7(2) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(2) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.8 . . ?
C24 C23 C22 118.4(2) . . ?
C24 C23 H23 120.8 . . ?
C23 C24 C25 122.9(2) . . ?
F9 C24 C23 118.3(3) . . ?
F9 C24 C25 118.7(3) . . ?
C24 C25 H25 121.0 . . ?
C24 C25 C26 118.1(2) . . ?
C26 C25 H25 121.0 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.0(2) . . ?
C25 C26 H26 119.5 . . ?
C1 N1 Au1 125.25(16) . . ?
C1 N1 C5 120.2(2) . . ?
C5 N1 Au1 114.41(15) . . ?

_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 1.401
_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_9_sq
_database_code_depnum_ccdc_archive 'CCDC 1869492'
_audit_update_record             
;
2018-09-24 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_FORMU01_9_sq                
;
PROBLEM: There is a discrepancy between the atom counts in the...  
RESPONSE: Solvent molecules of dichloromethane cocrystallized with the main
species but their positions are disordered. The PLATON SQUEEZE tool was used 
to take into account this solvent contribution to the calculated structure 
factors: 42 electrons were found in the P1 unit cell which were considered 
as one molecule of solvent. The formula was modified accordingly, 
generating alerts in the checkCIF report.
;

# end Validation Reply Form

_audit_creation_date             2018-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H9 Au F10 N2 [+ 0.5(C H2 Cl2]'
_chemical_formula_sum            'C23.50 H10 Au Cl F10 N2'
_chemical_formula_weight         742.75
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.52154(19)
_cell_length_b                   12.3617(3)
_cell_length_c                   13.5748(4)
_cell_angle_alpha                67.908(3)
_cell_angle_beta                 74.915(2)
_cell_angle_gamma                77.032(2)
_cell_volume                     1117.85(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14008
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      32.5900
_cell_measurement_theta_min      2.9000
_shelx_estimated_absorpt_T_max   0.647
_shelx_estimated_absorpt_T_min   0.154
_exptl_absorpt_coefficient_mu    6.800
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_correction_T_min  0.156
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.13a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             702
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0561
-5 -1 -4 0.2152
2 0 1 0.1956
-2 -2 -1 0.2033
0 -1 0 0.0820
0 0 1 0.0362
0 0 -1 0.0362
0 1 1 0.1191
2 2 1 0.2033

_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.07

_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27592
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.821
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -36.00   0.80   15.00    --  -19.29-178.00  30.00   90
  2  ω    -25.00  21.40   0.80   15.00    --  -19.29 -99.00 -90.00   58
  3  ω    -25.00  21.40   0.80   15.00    --  -19.29 -99.00  60.00   58
  4  ω     35.00 107.80   0.80   15.00    --   20.07 178.00 -60.00   91
  5  ω     -4.00  93.60   0.80   15.00    --   20.07  38.00  90.00  122
  6  ω    -21.00  99.00   0.80   15.00    --   20.07  19.00   0.00  150
  7  ω    -91.00   9.00   0.80   15.00    --  -19.29 -57.00 150.00  125
  8  ω    -25.00  60.60   0.80   15.00    --   20.07 -99.00 -60.00  107
  9  ω    -25.00  42.20   0.80   15.00    --   20.07 -99.00  60.00   84
 10  ω    -53.00  47.00   0.80   15.00    --   20.07 -57.00 -30.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0142135000
_diffrn_orient_matrix_UB_12      -0.0005653000
_diffrn_orient_matrix_UB_13      0.0539260000
_diffrn_orient_matrix_UB_21      0.0070228000
_diffrn_orient_matrix_UB_22      -0.0623862000
_diffrn_orient_matrix_UB_23      0.0193305000
_diffrn_orient_matrix_UB_31      0.0973776000
_diffrn_orient_matrix_UB_32      -0.0045460000
_diffrn_orient_matrix_UB_33      -0.0048677000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6366
_reflns_number_total             6835

_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 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         6835
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0176
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0170P)²+0.2112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0382
_refine_ls_wR_factor_ref         0.0395
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N2-H2A
 0.87 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.74611(2) 0.82766(2) 0.69535(2) 0.01835(3) Uani 1 1 d . . . . .
C1 C 0.9259(3) 0.86859(19) 0.46068(18) 0.0269(4) Uani 1 1 d . . . . .
H1 H 0.992278 0.792970 0.491373 0.032 Uiso 1 1 calc R . . . .
C2 C 0.9546(3) 0.9181(2) 0.35097(19) 0.0306(5) Uani 1 1 d . . . . .
H2 H 1.038281 0.877487 0.306434 0.037 Uiso 1 1 calc R . . . .
C3 C 0.8591(3) 1.0296(2) 0.30467(19) 0.0323(5) Uani 1 1 d . . . . .
H3 H 0.874181 1.065251 0.228169 0.039 Uiso 1 1 calc R . . . .
C4 C 0.7441(3) 1.08619(19) 0.37115(18) 0.0279(5) Uani 1 1 d . . . . .
H4 H 0.680776 1.162981 0.340863 0.033 Uiso 1 1 calc R . . . .
C5 C 0.7182(3) 1.03188(18) 0.48452(17) 0.0217(4) Uani 1 1 d . . . . .
C6 C 0.5886(3) 1.08476(18) 0.65262(18) 0.0244(4) Uani 1 1 d . . . . .
C7 C 0.6482(3) 0.98214(18) 0.73015(17) 0.0214(4) Uani 1 1 d . . . . .
C8 C 0.6402(4) 0.9876(2) 0.83172(19) 0.0344(5) Uani 1 1 d . . . . .
H8 H 0.682348 0.918503 0.886242 0.041 Uiso 1 1 calc R . . . .
C9 C 0.5730(4) 1.0903(2) 0.8561(2) 0.0480(7) Uani 1 1 d . . . . .
H9 H 0.571934 1.091764 0.925731 0.058 Uiso 1 1 calc R . . . .
C10 C 0.5075(5) 1.1908(2) 0.7783(2) 0.0539(8) Uani 1 1 d . . . . .
H10 H 0.457790 1.261081 0.794758 0.065 Uiso 1 1 calc R . . . .
C11 C 0.5147(4) 1.1884(2) 0.6770(2) 0.0405(6) Uani 1 1 d . . . . .
H11 H 0.469567 1.257197 0.623343 0.049 Uiso 1 1 calc R . . . .
C12 C 0.8352(3) 0.66797(17) 0.66758(17) 0.0226(4) Uani 1 1 d . . . . .
C13 C 0.7214(3) 0.61557(18) 0.64036(17) 0.0243(4) Uani 1 1 d . . . . .
C14 C 0.7718(3) 0.5082(2) 0.62495(19) 0.0306(5) Uani 1 1 d . . . . .
C15 C 0.9478(4) 0.4492(2) 0.6364(2) 0.0361(6) Uani 1 1 d . . . . .
C16 C 1.0692(3) 0.4989(2) 0.6608(2) 0.0360(5) Uani 1 1 d . . . . .
C17 C 1.0112(3) 0.6057(2) 0.6758(2) 0.0301(5) Uani 1 1 d . . . . .
C18 C 0.6851(3) 0.73010(18) 0.85504(17) 0.0220(4) Uani 1 1 d . . . . .
C19 C 0.5098(3) 0.7003(2) 0.90484(18) 0.0269(4) Uani 1 1 d . . . . .
C20 C 0.4663(3) 0.6321(2) 1.01219(18) 0.0292(5) Uani 1 1 d . . . . .
C21 C 0.6017(3) 0.5887(2) 1.07375(18) 0.0296(5) Uani 1 1 d . . . . .
C22 C 0.7797(3) 0.6156(2) 1.0270(2) 0.0319(5) Uani 1 1 d . . . . .
C23 C 0.8175(3) 0.6857(2) 0.91943(19) 0.0287(5) Uani 1 1 d . . . . .
F1 F 0.54725(17) 0.67167(12) 0.62630(11) 0.0325(3) Uani 1 1 d . . . . .
F2 F 0.6557(2) 0.46188(14) 0.59705(14) 0.0504(4) Uani 1 1 d . . . . .
F3 F 1.0022(3) 0.34473(13) 0.62149(15) 0.0566(5) Uani 1 1 d . . . . .
F4 F 1.2417(2) 0.44221(15) 0.66897(15) 0.0582(5) Uani 1 1 d . . . . .
F5 F 1.1377(2) 0.65330(14) 0.69590(15) 0.0498(4) Uani 1 1 d . . . . .
F6 F 0.37226(18) 0.73933(15) 0.84775(12) 0.0449(4) Uani 1 1 d . . . . .
F7 F 0.29363(19) 0.60526(16) 1.05823(13) 0.0494(4) Uani 1 1 d . . . . .
F8 F 0.5629(2) 0.52054(14) 1.17745(11) 0.0448(4) Uani 1 1 d . . . . .
F9 F 0.9127(2) 0.57367(16) 1.08624(13) 0.0551(5) Uani 1 1 d . . . . .
F10 F 0.99086(19) 0.71258(15) 0.87846(13) 0.0495(4) Uani 1 1 d . . . . .
N1 N 0.8056(2) 0.92241(15) 0.52964(14) 0.0227(3) Uani 1 1 d . . . . .
N2 N 0.5993(3) 1.09400(16) 0.54583(15) 0.0273(4) Uani 1 1 d D . . . .
H2A H 0.549(3) 1.1613(13) 0.5087(19) 0.039(7) Uiso 1 1 d 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 C7 2.0685(19) . ?
Au1 C12 2.079(2) . ?
Au1 C18 2.032(2) . ?
Au1 N1 2.0885(18) . ?
C1 H1 0.9500 . ?
C1 C2 1.358(3) . ?
C1 N1 1.377(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.360(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.408(3) . ?
C5 N1 1.351(3) . ?
C5 N2 1.366(3) . ?
C6 C7 1.380(3) . ?
C6 C11 1.401(3) . ?
C6 N2 1.393(3) . ?
C7 C8 1.391(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.372(3) . ?
C12 C17 1.383(3) . ?
C13 C14 1.375(3) . ?
C13 F1 1.363(2) . ?
C14 C15 1.378(3) . ?
C14 F2 1.340(3) . ?
C15 C16 1.372(4) . ?
C15 F3 1.339(3) . ?
C16 C17 1.368(3) . ?
C16 F4 1.340(3) . ?
C17 F5 1.354(3) . ?
C18 C19 1.378(3) . ?
C18 C23 1.380(3) . ?
C19 C20 1.376(3) . ?
C19 F6 1.347(2) . ?
C20 C21 1.373(3) . ?
C20 F7 1.342(2) . ?
C21 C22 1.380(3) . ?
C21 F8 1.335(3) . ?
C22 C23 1.381(3) . ?
C22 F9 1.337(3) . ?
C23 F10 1.341(2) . ?
N2 H2A 0.856(10) . ?

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
C7 Au1 C12 177.04(8) . . ?
C7 Au1 N1 91.04(8) . . ?
C12 Au1 N1 91.56(7) . . ?
C18 Au1 C7 90.92(8) . . ?
C18 Au1 C12 86.44(8) . . ?
C18 Au1 N1 177.58(7) . . ?
C2 C1 H1 118.3 . . ?
C2 C1 N1 123.3(2) . . ?
N1 C1 H1 118.3 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.0(2) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.7(2) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.5(2) . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 120.92(19) . . ?
N1 C5 N2 122.03(19) . . ?
N2 C5 C4 117.05(19) . . ?
C7 C6 C11 121.2(2) . . ?
C7 C6 N2 123.33(19) . . ?
N2 C6 C11 115.4(2) . . ?
C6 C7 Au1 120.99(15) . . ?
C6 C7 C8 117.17(19) . . ?
C8 C7 Au1 121.84(16) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.2(2) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(2) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.7(2) . . ?
C11 C10 H10 120.2 . . ?
C6 C11 H11 119.9 . . ?
C10 C11 C6 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
C13 C12 Au1 122.01(15) . . ?
C13 C12 C17 114.69(19) . . ?
C17 C12 Au1 123.31(16) . . ?
C12 C13 C14 124.1(2) . . ?
F1 C13 C12 119.43(18) . . ?
F1 C13 C14 116.45(19) . . ?
C13 C14 C15 118.5(2) . . ?
F2 C14 C13 121.6(2) . . ?
F2 C14 C15 119.9(2) . . ?
C16 C15 C14 119.9(2) . . ?
F3 C15 C14 120.2(2) . . ?
F3 C15 C16 119.9(2) . . ?
C17 C16 C15 119.1(2) . . ?
F4 C16 C15 119.4(2) . . ?
F4 C16 C17 121.5(2) . . ?
C16 C17 C12 123.7(2) . . ?
F5 C17 C12 119.24(19) . . ?
F5 C17 C16 117.0(2) . . ?
C19 C18 Au1 121.87(16) . . ?
C19 C18 C23 115.7(2) . . ?
C23 C18 Au1 122.35(15) . . ?
C20 C19 C18 122.9(2) . . ?
F6 C19 C18 119.7(2) . . ?
F6 C19 C20 117.41(19) . . ?
C21 C20 C19 119.8(2) . . ?
F7 C20 C19 121.3(2) . . ?
F7 C20 C21 118.9(2) . . ?
C20 C21 C22 119.2(2) . . ?
F8 C21 C20 120.6(2) . . ?
F8 C21 C22 120.1(2) . . ?
C21 C22 C23 119.3(2) . . ?
F9 C22 C21 119.7(2) . . ?
F9 C22 C23 121.0(2) . . ?
C18 C23 C22 123.0(2) . . ?
F10 C23 C18 119.8(2) . . ?
F10 C23 C22 117.16(19) . . ?
C1 N1 Au1 119.47(14) . . ?
C5 N1 Au1 122.85(14) . . ?
C5 N1 C1 117.40(18) . . ?
C5 N2 C6 130.21(18) . . ?
C5 N2 H2A 114.0(18) . . ?
C6 N2 H2A 112.6(18) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 0.000 0.000 130 42 ' '

_platon_squeeze_void_probe_radius 1.20
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.401
_oxdiff_exptl_absorpt_empirical_full_min 0.692
####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1869494'
_audit_update_record             
;
2018-09-24 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H8 Au F10 N O'
_chemical_formula_sum            'C24 H8 Au F10 N O'
_chemical_formula_weight         713.28
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.9720(2)
_cell_length_b                   26.0250(5)
_cell_length_c                   9.2820(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.407(2)
_cell_angle_gamma                90
_cell_volume                     2167.26(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10999
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      32.7460
_cell_measurement_theta_min      2.7100
_shelx_estimated_absorpt_T_max   0.518
_shelx_estimated_absorpt_T_min   0.312
_exptl_absorpt_coefficient_mu    6.893
_exptl_absorpt_correction_T_max  0.573
_exptl_absorpt_correction_T_min  0.359
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.13a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.0949
0 -2 1 0.0525
1 2 -1 0.0787
0 2 -1 0.0577
0 -1 -1 0.0696
0 1 1 0.0506
0 -1 0 0.0548
0 1 0 0.0548
-2 -3 0 0.0633

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11

_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26976
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.401
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  22.00   0.50   40.00    --  -19.65 -99.00  30.00   94
  2  ω    -25.00  22.00   0.50   40.00    --  -19.65 -99.00 -30.00   94
  3  ω    -25.00  22.00   0.50   40.00    --  -19.65 -99.00  90.00   94
  4  ω    -46.00  56.00   0.50   40.00    --  -19.65  38.00 -60.00  204
  5  ω    -58.00  54.00   0.50   40.00    --   20.59 -77.00-150.00  224
  6  ω    -53.00  11.00   0.50   40.00    --  -19.65  77.00  30.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0204260000
_diffrn_orient_matrix_UB_12      -0.0178871000
_diffrn_orient_matrix_UB_13      0.0540314000
_diffrn_orient_matrix_UB_21      -0.0763730000
_diffrn_orient_matrix_UB_22      0.0048685000
_diffrn_orient_matrix_UB_23      -0.0147215000
_diffrn_orient_matrix_UB_31      -0.0003718000
_diffrn_orient_matrix_UB_32      -0.0199828000
_diffrn_orient_matrix_UB_33      -0.0519861000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5916
_reflns_number_total             6622

_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 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.431
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         6622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.096
_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)+(0.0235P)²+1.8496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0612
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{C1A, N1B}
{C1B, N1A}
3. Uiso/Uaniso restraints and constraints
Uanis(C1A) = Uanis(C1B) = Uanis(N1A) = Uanis(N1B)
4. Others
 Sof(C1B)=Sof(H2B)=Sof(H12A)=Sof(N1B)=1-FVAR(1)
 Sof(C1A)=Sof(H2A)=Sof(H12)=Sof(N1A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2A), C2(H2B), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11),
 C12(H12), C12(H12A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.46744(2) 0.61344(2) 0.57408(2) 0.01969(4) Uani 1 1 d . . . . .
C1A C 0.6579(3) 0.65051(10) 0.5057(3) 0.0237(4) Uani 0.45(2) 1 d . . P A 1
C1B C 0.3682(3) 0.63194(11) 0.3786(3) 0.0237(4) Uani 0.55(2) 1 d . . P A 2
C2 C 0.7954(4) 0.63180(13) 0.5390(4) 0.0313(7) Uani 1 1 d . . . . .
H2A H 0.803974 0.600772 0.592290 0.038 Uiso 0.45(2) 1 calc R . P A 1
H2B H 0.803974 0.600772 0.592290 0.038 Uiso 0.55(2) 1 calc R . P A 2
C3 C 0.9227(4) 0.65716(14) 0.4965(4) 0.0365(8) Uani 1 1 d . . . . .
H3 H 1.017778 0.642722 0.517003 0.044 Uiso 1 1 calc R . . . .
C4 C 0.9126(4) 0.70319(14) 0.4247(4) 0.0360(8) Uani 1 1 d . . . . .
H4 H 1.000089 0.720935 0.396105 0.043 Uiso 1 1 calc R . . . .
C5 C 0.7733(4) 0.72325(12) 0.3949(4) 0.0310(7) Uani 1 1 d . . . . .
H5 H 0.764414 0.755426 0.347262 0.037 Uiso 1 1 calc R . . . .
C6 C 0.6462(4) 0.69640(11) 0.4345(3) 0.0241(6) Uani 1 1 d . . . . .
C7 C 0.4977(4) 0.71784(12) 0.3909(4) 0.0278(7) Uani 1 1 d . . . . .
C8 C 0.3821(4) 0.68210(12) 0.3311(3) 0.0251(6) Uani 1 1 d . . . . .
C9 C 0.2956(4) 0.70058(13) 0.2179(4) 0.0321(7) Uani 1 1 d . . . . .
H9 H 0.303160 0.735598 0.189971 0.038 Uiso 1 1 calc R . . . .
C10 C 0.1983(4) 0.66814(14) 0.1455(4) 0.0359(8) Uani 1 1 d . . . . .
H10 H 0.139421 0.680462 0.067400 0.043 Uiso 1 1 calc R . . . .
C11 C 0.1886(5) 0.61707(13) 0.1895(4) 0.0351(8) Uani 1 1 d . . . . .
H11 H 0.125793 0.593794 0.138753 0.042 Uiso 1 1 calc R . . . .
C12 C 0.2706(4) 0.60033(13) 0.3072(4) 0.0320(7) Uani 1 1 d . . . . .
H12 H 0.258783 0.565938 0.339505 0.038 Uiso 0.45(2) 1 calc R . P A 1
H12A H 0.258783 0.565938 0.339505 0.038 Uiso 0.55(2) 1 calc R . P A 2
C13 C 0.5581(4) 0.60416(12) 0.7761(3) 0.0231(6) Uani 1 1 d . . . . .
C14 C 0.5832(4) 0.64682(13) 0.8605(4) 0.0311(7) Uani 1 1 d . . . . .
C15 C 0.6332(4) 0.64470(16) 0.9996(4) 0.0399(9) Uani 1 1 d . . . . .
C16 C 0.6626(4) 0.59704(18) 1.0599(4) 0.0415(9) Uani 1 1 d . . . . .
C17 C 0.6411(4) 0.55337(15) 0.9795(4) 0.0344(8) Uani 1 1 d . . . . .
C18 C 0.5891(4) 0.55746(13) 0.8395(4) 0.0267(6) Uani 1 1 d . . . . .
C19 C 0.2789(3) 0.57776(11) 0.6485(3) 0.0224(6) Uani 1 1 d . . . . .
C20 C 0.1876(4) 0.60300(12) 0.7452(4) 0.0267(7) Uani 1 1 d . . . . .
C21 C 0.0627(4) 0.58096(13) 0.8046(4) 0.0302(7) Uani 1 1 d . . . . .
C22 C 0.0255(3) 0.53159(13) 0.7653(4) 0.0285(7) Uani 1 1 d . . . . .
C23 C 0.1111(4) 0.50540(12) 0.6685(4) 0.0266(6) Uani 1 1 d . . . . .
C24 C 0.2370(4) 0.52815(11) 0.6139(3) 0.0245(6) Uani 1 1 d . . . . .
F1 F 0.5556(3) 0.69405(8) 0.8047(2) 0.0424(5) Uani 1 1 d . . . . .
F2 F 0.6553(3) 0.68735(11) 1.0776(3) 0.0619(7) Uani 1 1 d . . . . .
F3 F 0.7132(3) 0.59377(13) 1.1955(3) 0.0660(8) Uani 1 1 d . . . . .
F4 F 0.6734(3) 0.50698(9) 1.0365(3) 0.0505(6) Uani 1 1 d . . . . .
F5 F 0.5677(2) 0.51343(7) 0.7654(2) 0.0349(5) Uani 1 1 d . . . . .
F6 F 0.2208(2) 0.65159(8) 0.7853(3) 0.0402(5) Uani 1 1 d . . . . .
F7 F -0.0226(3) 0.60677(8) 0.8978(3) 0.0464(6) Uani 1 1 d . . . . .
F8 F -0.0962(2) 0.50905(9) 0.8215(3) 0.0465(6) Uani 1 1 d . . . . .
F9 F 0.0709(2) 0.45773(7) 0.6283(2) 0.0400(5) Uani 1 1 d . . . . .
F10 F 0.3200(2) 0.50030(7) 0.5223(2) 0.0364(5) Uani 1 1 d . . . . .
N1A N 0.3682(3) 0.63194(11) 0.3786(3) 0.0237(4) Uani 0.45(2) 1 d . . P A 1
N1B N 0.6579(3) 0.65051(10) 0.5057(3) 0.0237(4) Uani 0.55(2) 1 d . . P A 2
O1 O 0.4782(3) 0.76406(9) 0.3897(3) 0.0441(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 C1A 2.066(3) . ?
Au1 C1B 2.072(3) . ?
Au1 C13 2.053(3) . ?
Au1 C19 2.054(3) . ?
Au1 N1A 2.072(3) . ?
Au1 N1B 2.066(3) . ?
C1A C2 1.360(4) . ?
C1A C6 1.369(4) . ?
C1B C8 1.384(4) . ?
C1B C12 1.369(5) . ?
C2 H2A 0.9500 . ?
C2 H2B 0.9500 . ?
C2 C3 1.379(5) . ?
C2 N1B 1.360(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(4) . ?
C6 C7 1.498(5) . ?
C6 N1B 1.369(4) . ?
C7 C8 1.497(5) . ?
C7 O1 1.216(4) . ?
C8 C9 1.388(4) . ?
C8 N1A 1.384(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(5) . ?
C12 H12 0.9500 . ?
C12 H12A 0.9500 . ?
C12 N1A 1.369(5) . ?
C13 C14 1.376(5) . ?
C13 C18 1.378(4) . ?
C14 C15 1.365(5) . ?
C14 F1 1.356(4) . ?
C15 C16 1.385(6) . ?
C15 F2 1.339(4) . ?
C16 C17 1.372(6) . ?
C16 F3 1.338(4) . ?
C17 C18 1.382(5) . ?
C17 F4 1.349(4) . ?
C18 F5 1.349(4) . ?
C19 C20 1.385(4) . ?
C19 C24 1.382(4) . ?
C20 C21 1.378(5) . ?
C20 F6 1.351(3) . ?
C21 C22 1.376(5) . ?
C21 F7 1.340(4) . ?
C22 C23 1.368(5) . ?
C22 F8 1.347(4) . ?
C23 C24 1.375(4) . ?
C23 F9 1.344(4) . ?
C24 F10 1.346(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A Au1 N1A 88.49(11) . . ?
C13 Au1 C1A 90.70(12) . . ?
C13 Au1 C1B 172.82(11) . . ?
C13 Au1 N1A 172.82(11) . . ?
C13 Au1 N1B 90.70(12) . . ?
C19 Au1 C1A 178.12(11) . . ?
C19 Au1 C1B 92.85(12) . . ?
C19 Au1 C13 87.82(12) . . ?
C19 Au1 N1A 92.85(12) . . ?
C19 Au1 N1B 178.12(11) . . ?
N1B Au1 C1B 88.49(11) . . ?
C2 C1A Au1 121.0(2) . . ?
C2 C1A C6 119.2(3) . . ?
C6 C1A Au1 119.7(2) . . ?
C8 C1B Au1 117.3(2) . . ?
C12 C1B Au1 123.6(2) . . ?
C12 C1B C8 118.1(3) . . ?
C1A C2 H2A 119.5 . . ?
C1A C2 C3 121.1(3) . . ?
C3 C2 H2A 119.5 . . ?
C3 C2 H2B 119.5 . . ?
N1B C2 H2B 119.5 . . ?
N1B C2 C3 121.1(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.9(3) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C1A C6 C5 120.5(3) . . ?
C1A C6 C7 121.3(3) . . ?
C5 C6 C7 118.1(3) . . ?
N1B C6 C5 120.5(3) . . ?
N1B C6 C7 121.3(3) . . ?
C8 C7 C6 118.8(3) . . ?
O1 C7 C6 119.9(3) . . ?
O1 C7 C8 120.8(3) . . ?
C1B C8 C7 122.1(3) . . ?
C1B C8 C9 121.1(3) . . ?
C9 C8 C7 116.6(3) . . ?
N1A C8 C7 122.1(3) . . ?
N1A C8 C9 121.1(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.7(3) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C1B C12 C11 121.9(3) . . ?
C1B C12 H12A 119.1 . . ?
C11 C12 H12 119.1 . . ?
C11 C12 H12A 119.1 . . ?
N1A C12 C11 121.9(3) . . ?
N1A C12 H12 119.1 . . ?
C14 C13 Au1 119.2(2) . . ?
C14 C13 C18 115.9(3) . . ?
C18 C13 Au1 124.8(2) . . ?
C15 C14 C13 123.9(3) . . ?
F1 C14 C13 119.0(3) . . ?
F1 C14 C15 117.1(3) . . ?
C14 C15 C16 118.6(4) . . ?
F2 C15 C14 121.6(4) . . ?
F2 C15 C16 119.8(4) . . ?
C17 C16 C15 119.8(3) . . ?
F3 C16 C15 119.9(4) . . ?
F3 C16 C17 120.3(4) . . ?
C16 C17 C18 119.5(3) . . ?
F4 C17 C16 120.0(3) . . ?
F4 C17 C18 120.5(4) . . ?
C13 C18 C17 122.4(3) . . ?
F5 C18 C13 120.2(3) . . ?
F5 C18 C17 117.4(3) . . ?
C20 C19 Au1 119.7(2) . . ?
C24 C19 Au1 124.6(2) . . ?
C24 C19 C20 115.6(3) . . ?
C21 C20 C19 123.3(3) . . ?
F6 C20 C19 119.5(3) . . ?
F6 C20 C21 117.3(3) . . ?
C20 C21 C22 118.6(3) . . ?
F7 C21 C20 121.3(3) . . ?
F7 C21 C22 120.1(3) . . ?
C23 C22 C21 120.2(3) . . ?
F8 C22 C21 120.0(3) . . ?
F8 C22 C23 119.8(3) . . ?
C22 C23 C24 119.6(3) . . ?
F9 C23 C22 119.4(3) . . ?
F9 C23 C24 121.0(3) . . ?
C23 C24 C19 122.6(3) . . ?
F10 C24 C19 119.9(3) . . ?
F10 C24 C23 117.4(3) . . ?
C8 N1A Au1 117.3(2) . . ?
C12 N1A Au1 123.6(2) . . ?
C12 N1A C8 118.1(3) . . ?
C2 N1B Au1 121.0(2) . . ?
C2 N1B C6 119.2(3) . . ?
C6 N1B Au1 119.7(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 C1A C2 C3 -178.4(3) . . . . ?
Au1 C1A C6 C5 176.4(2) . . . . ?
Au1 C1A C6 C7 -6.6(4) . . . . ?
Au1 C1B C8 C7 17.8(4) . . . . ?
Au1 C1B C8 C9 -166.9(3) . . . . ?
Au1 C1B C12 C11 169.5(3) . . . . ?
Au1 C13 C14 C15 175.3(3) . . . . ?
Au1 C13 C14 F1 -3.9(4) . . . . ?
Au1 C13 C18 C17 -175.6(3) . . . . ?
Au1 C13 C18 F5 3.7(4) . . . . ?
Au1 C19 C20 C21 -177.2(3) . . . . ?
Au1 C19 C20 F6 2.5(4) . . . . ?
Au1 C19 C24 C23 178.7(2) . . . . ?
Au1 C19 C24 F10 -1.9(4) . . . . ?
C1A C2 C3 C4 2.8(6) . . . . ?
C1A C6 C7 C8 -41.1(4) . . . . ?
C1A C6 C7 O1 146.7(3) . . . . ?
C1B C8 C9 C10 -3.1(5) . . . . ?
C2 C1A C6 C5 0.9(5) . . . . ?
C2 C1A C6 C7 177.9(3) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C3 C2 N1B Au1 -178.4(3) . . . . ?
C3 C2 N1B C6 -2.9(5) . . . . ?
C3 C4 C5 C6 -1.4(6) . . . . ?
C4 C5 C6 C1A 1.3(5) . . . . ?
C4 C5 C6 C7 -175.8(3) . . . . ?
C4 C5 C6 N1B 1.3(5) . . . . ?
C5 C6 C7 C8 135.9(3) . . . . ?
C5 C6 C7 O1 -36.2(5) . . . . ?
C5 C6 N1B Au1 176.4(2) . . . . ?
C5 C6 N1B C2 0.9(5) . . . . ?
C6 C1A C2 C3 -2.9(5) . . . . ?
C6 C7 C8 C1B 34.5(5) . . . . ?
C6 C7 C8 C9 -141.1(3) . . . . ?
C6 C7 C8 N1A 34.5(5) . . . . ?
C7 C6 N1B Au1 -6.6(4) . . . . ?
C7 C6 N1B C2 177.9(3) . . . . ?
C7 C8 C9 C10 172.5(3) . . . . ?
C7 C8 N1A Au1 17.8(4) . . . . ?
C7 C8 N1A C12 -173.0(3) . . . . ?
C8 C1B C12 C11 0.9(5) . . . . ?
C8 C9 C10 C11 0.5(6) . . . . ?
C9 C8 N1A Au1 -166.9(3) . . . . ?
C9 C8 N1A C12 2.4(5) . . . . ?
C9 C10 C11 C12 2.7(6) . . . . ?
C10 C11 C12 C1B -3.5(6) . . . . ?
C10 C11 C12 N1A -3.5(6) . . . . ?
C11 C12 N1A Au1 169.5(3) . . . . ?
C11 C12 N1A C8 0.9(5) . . . . ?
C12 C1B C8 C7 -173.0(3) . . . . ?
C12 C1B C8 C9 2.4(5) . . . . ?
C13 C14 C15 C16 0.9(6) . . . . ?
C13 C14 C15 F2 -179.7(3) . . . . ?
C14 C13 C18 C17 0.5(5) . . . . ?
C14 C13 C18 F5 179.9(3) . . . . ?
C14 C15 C16 C17 0.0(6) . . . . ?
C14 C15 C16 F3 179.3(4) . . . . ?
C15 C16 C17 C18 -0.5(6) . . . . ?
C15 C16 C17 F4 178.2(3) . . . . ?
C16 C17 C18 C13 0.3(5) . . . . ?
C16 C17 C18 F5 -179.1(3) . . . . ?
C18 C13 C14 C15 -1.1(5) . . . . ?
C18 C13 C14 F1 179.8(3) . . . . ?
C19 C20 C21 C22 -0.6(5) . . . . ?
C19 C20 C21 F7 180.0(3) . . . . ?
C20 C19 C24 C23 1.6(5) . . . . ?
C20 C19 C24 F10 -179.1(3) . . . . ?
C20 C21 C22 C23 -0.4(5) . . . . ?
C20 C21 C22 F8 -179.9(3) . . . . ?
C21 C22 C23 C24 1.9(5) . . . . ?
C21 C22 C23 F9 -178.2(3) . . . . ?
C22 C23 C24 C19 -2.6(5) . . . . ?
C22 C23 C24 F10 178.1(3) . . . . ?
C24 C19 C20 C21 0.0(5) . . . . ?
C24 C19 C20 F6 179.8(3) . . . . ?
F1 C14 C15 C16 180.0(3) . . . . ?
F1 C14 C15 F2 -0.6(6) . . . . ?
F2 C15 C16 C17 -179.4(4) . . . . ?
F2 C15 C16 F3 -0.2(6) . . . . ?
F3 C16 C17 C18 -179.8(3) . . . . ?
F3 C16 C17 F4 -1.1(6) . . . . ?
F4 C17 C18 C13 -178.4(3) . . . . ?
F4 C17 C18 F5 2.2(5) . . . . ?
F6 C20 C21 C22 179.7(3) . . . . ?
F6 C20 C21 F7 0.2(5) . . . . ?
F7 C21 C22 C23 179.0(3) . . . . ?
F7 C21 C22 F8 -0.5(5) . . . . ?
F8 C22 C23 C24 -178.6(3) . . . . ?
F8 C22 C23 F9 1.3(5) . . . . ?
F9 C23 C24 C19 177.5(3) . . . . ?
F9 C23 C24 F10 -1.8(5) . . . . ?
N1A C8 C9 C10 -3.1(5) . . . . ?
N1B C2 C3 C4 2.8(6) . . . . ?
N1B C6 C7 C8 -41.1(4) . . . . ?
N1B C6 C7 O1 146.7(3) . . . . ?
O1 C7 C8 C1B -153.5(3) . . . . ?
O1 C7 C8 C9 31.0(5) . . . . ?
O1 C7 C8 N1A -153.5(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.246
_oxdiff_exptl_absorpt_empirical_full_min 0.741
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1869496'
_audit_update_record             
;
2018-09-24 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H7 Au Cl F8 N O'
_chemical_formula_sum            'C18 H7 Au Cl F8 N O'
_chemical_formula_weight         637.66
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.40689(16)
_cell_length_b                   15.13771(19)
_cell_length_c                   35.2684(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7157.71(16)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    20911
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      29.1690
_cell_measurement_theta_min      2.6530
_shelx_estimated_absorpt_T_max   0.785
_shelx_estimated_absorpt_T_min   0.226
_exptl_absorpt_coefficient_mu    8.462
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.191
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.13a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4768
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0183
0 0 1 0.0143
-1 0 -1 0.0362
1 0 1 0.0242
0 1 0 0.1204
-1 -5 -1 0.1190

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03

_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            49714
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.310
_diffrn_ambient_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  62.00   0.50   60.00    --  -11.99  57.00-120.00  208
  2  ω    -38.00  64.00   0.50   60.00    --  -11.99  37.00 -30.00  204
  3  ω    -86.00  -4.00   0.50   60.00    --  -11.99 -57.00-120.00  164
  4  ω   -100.00 -91.00   0.50   60.00    --  -11.99 178.00   0.00   18
;
_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      0.0203686000
_diffrn_orient_matrix_UB_12      -0.0052242000
_diffrn_orient_matrix_UB_13      -0.0184307000
_diffrn_orient_matrix_UB_21      -0.0125976000
_diffrn_orient_matrix_UB_22      0.0443684000
_diffrn_orient_matrix_UB_23      -0.0043431000
_diffrn_orient_matrix_UB_31      0.0471674000
_diffrn_orient_matrix_UB_32      0.0140979000
_diffrn_orient_matrix_UB_33      0.0067961000
_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'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6311
_reflns_number_total             7315

_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 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.754
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7315
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²+18.0424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0545
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
F9 \\sim F10 \\sim F11: within 3A with sigma of 0.005 and sigma for terminal
atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C19(H19), C20(H20),
 C21(H21), C22(H22), C26(H26), C27(H27), C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.19150(2) 0.43775(2) 0.69305(2) 0.02477(5) Uani 1 1 d . . . . .
C1 C 0.4137(3) 0.4307(3) 0.69357(11) 0.0283(9) Uani 1 1 d . . . . .
H1 H 0.406468 0.431437 0.720364 0.034 Uiso 1 1 calc R . . . .
C2 C 0.5071(3) 0.4294(3) 0.67849(13) 0.0363(10) Uani 1 1 d . . . . .
H2 H 0.564182 0.429292 0.694472 0.044 Uiso 1 1 calc R . . . .
C3 C 0.5176(3) 0.4283(3) 0.63952(13) 0.0381(11) Uani 1 1 d . . . . .
H3 H 0.582199 0.427583 0.628468 0.046 Uiso 1 1 calc R . . . .
C4 C 0.4346(3) 0.4282(3) 0.61679(12) 0.0334(10) Uani 1 1 d . . . . .
H4 H 0.442048 0.426786 0.590016 0.040 Uiso 1 1 calc R . . . .
C5 C 0.3391(3) 0.4302(3) 0.63264(11) 0.0267(8) Uani 1 1 d . . . . .
C6 C 0.2430(3) 0.4333(3) 0.61311(11) 0.0275(9) Uani 1 1 d . . . . .
C7 C 0.1579(3) 0.4426(3) 0.63625(11) 0.0272(8) Uani 1 1 d . . . . .
C8 C 0.0636(3) 0.4493(3) 0.62075(13) 0.0340(10) Uani 1 1 d . . . . .
H8 H 0.006904 0.455980 0.636673 0.041 Uiso 1 1 calc R . . . .
C9 C 0.0525(3) 0.4461(3) 0.58150(13) 0.0386(11) Uani 1 1 d . . . . .
H9 H -0.012217 0.450676 0.570678 0.046 Uiso 1 1 calc R . . . .
C10 C 0.1338(4) 0.4366(3) 0.55832(13) 0.0433(12) Uani 1 1 d . . . . .
H10 H 0.125339 0.433581 0.531609 0.052 Uiso 1 1 calc R . . . .
C11 C 0.2282(3) 0.4312(3) 0.57390(12) 0.0349(10) Uani 1 1 d . . . . .
C12 C 0.3113(4) 0.4159(4) 0.51401(14) 0.0510(14) Uani 1 1 d . . . . .
C13 C 0.2330(3) 0.4273(3) 0.75027(11) 0.0272(8) Uani 1 1 d . . . . .
C14 C 0.2576(3) 0.5003(3) 0.77215(12) 0.0309(9) Uani 1 1 d . . . . .
C15 C 0.2817(3) 0.4946(3) 0.81007(12) 0.0349(10) Uani 1 1 d . . . . .
C16 C 0.2844(3) 0.4140(3) 0.82722(12) 0.0330(10) Uani 1 1 d . . . . .
C17 C 0.2607(3) 0.3390(3) 0.80652(12) 0.0319(9) Uani 1 1 d . . . . .
C18 C 0.2357(3) 0.3482(3) 0.76888(12) 0.0286(9) Uani 1 1 d . . . . .
Cl1 Cl 0.03061(8) 0.44776(9) 0.71293(3) 0.0425(3) Uani 1 1 d . . . . .
F1 F 0.2617(3) 0.3456(2) 0.50309(9) 0.0723(10) Uani 1 1 d . . . . .
F2 F 0.2719(3) 0.4842(2) 0.49701(9) 0.0713(10) Uani 1 1 d . . . . .
F3 F 0.4054(3) 0.4093(3) 0.50256(9) 0.0768(11) Uani 1 1 d . . . . .
F4 F 0.2590(2) 0.58133(16) 0.75643(8) 0.0501(7) Uani 1 1 d . . . . .
F5 F 0.3038(2) 0.56719(18) 0.82992(8) 0.0549(8) Uani 1 1 d . . . . .
F6 F 0.3087(2) 0.4066(2) 0.86396(7) 0.0491(7) Uani 1 1 d . . . . .
F7 F 0.2619(2) 0.25980(17) 0.82349(8) 0.0506(7) Uani 1 1 d . . . . .
F8 F 0.2116(2) 0.27315(16) 0.74991(7) 0.0432(6) Uani 1 1 d . . . . .
N1 N 0.3316(2) 0.4309(2) 0.67187(10) 0.0266(7) Uani 1 1 d . . . . .
O1 O 0.3149(2) 0.4238(3) 0.55200(9) 0.0507(9) Uani 1 1 d . . . . .
Au2 Au 0.54202(2) 0.81021(2) 0.42485(2) 0.02890(5) Uani 1 1 d . . . . .
C19 C 0.4800(3) 0.8037(3) 0.34342(12) 0.0335(10) Uani 1 1 d . . . . .
H19 H 0.414747 0.796495 0.353438 0.040 Uiso 1 1 calc R . . . .
C20 C 0.4927(4) 0.8074(3) 0.30478(12) 0.0392(11) Uani 1 1 d . . . . .
H20 H 0.436713 0.804213 0.288323 0.047 Uiso 1 1 calc R . . . .
C21 C 0.5870(3) 0.8157(3) 0.29032(13) 0.0390(11) Uani 1 1 d . . . . .
H21 H 0.597384 0.816805 0.263681 0.047 Uiso 1 1 calc R . . . .
C22 C 0.6672(3) 0.8224(3) 0.31504(13) 0.0371(10) Uani 1 1 d . . . . .
H22 H 0.732722 0.828543 0.305122 0.044 Uiso 1 1 calc R . . . .
C23 C 0.6532(3) 0.8203(3) 0.35384(12) 0.0282(9) Uani 1 1 d . . . . .
C24 C 0.7288(3) 0.8294(3) 0.38373(12) 0.0303(9) Uani 1 1 d . . . . .
C25 C 0.6935(3) 0.8268(3) 0.42147(12) 0.0324(10) Uani 1 1 d . . . . .
C26 C 0.7591(3) 0.8336(3) 0.45155(13) 0.0406(11) Uani 1 1 d . . . . .
H26 H 0.734724 0.831048 0.476827 0.049 Uiso 1 1 calc R . . . .
C27 C 0.8597(3) 0.8439(4) 0.44496(15) 0.0487(13) Uani 1 1 d . . . . .
H27 H 0.904544 0.847022 0.465765 0.058 Uiso 1 1 calc R . . . .
C28 C 0.8957(3) 0.8498(4) 0.40857(15) 0.0486(13) Uani 1 1 d . . . . .
H28 H 0.964875 0.859119 0.404217 0.058 Uiso 1 1 calc R . . . .
C29 C 0.8313(3) 0.8422(4) 0.37865(14) 0.0434(12) Uani 1 1 d . . . . .
C30 C 0.9504(4) 0.8170(3) 0.32925(15) 0.0438(12) Uani 1 1 d . . . . .
C31 C 0.3876(3) 0.7883(3) 0.42567(11) 0.0292(9) Uani 1 1 d . . . . .
C32 C 0.3200(3) 0.8534(3) 0.41663(11) 0.0306(9) Uani 1 1 d . . . . .
C33 C 0.2185(3) 0.8390(3) 0.41575(12) 0.0333(10) Uani 1 1 d . . . . .
C34 C 0.1825(3) 0.7569(3) 0.42471(12) 0.0330(10) Uani 1 1 d . . . . .
C35 C 0.2468(3) 0.6914(3) 0.43469(11) 0.0313(9) Uani 1 1 d . . . . .
C36 C 0.3476(3) 0.7074(3) 0.43495(12) 0.0312(9) Uani 1 1 d . . . . .
Cl2 Cl 0.53694(9) 0.81754(10) 0.48883(3) 0.0499(3) Uani 1 1 d . . . . .
F9 F 0.9672(4) 0.7376(2) 0.34109(13) 0.1037(14) Uani 1 1 d . U . . .
F10 F 1.0275(2) 0.8620(3) 0.34081(10) 0.0753(10) Uani 1 1 d . U . . .
F11 F 0.9526(2) 0.8193(3) 0.29219(9) 0.0812(11) Uani 1 1 d . U . . .
F12 F 0.3531(2) 0.93520(17) 0.40812(8) 0.0431(6) Uani 1 1 d . . . . .
F13 F 0.1549(2) 0.90504(19) 0.40697(8) 0.0487(7) Uani 1 1 d . . . . .
F14 F 0.08385(19) 0.7415(2) 0.42370(8) 0.0478(7) Uani 1 1 d . . . . .
F15 F 0.2105(2) 0.61061(18) 0.44357(8) 0.0443(7) Uani 1 1 d . . . . .
F16 F 0.4083(2) 0.63956(18) 0.44486(8) 0.0445(7) Uani 1 1 d . . . . .
N2 N 0.5576(2) 0.8100(2) 0.36742(9) 0.0265(7) Uani 1 1 d . . . . .
O2 O 0.8654(2) 0.8542(3) 0.34123(10) 0.0710(13) 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 C7 2.055(4) . ?
Au1 C13 2.099(4) . ?
Au1 Cl1 2.2732(10) . ?
Au1 N1 2.024(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.361(6) . ?
C1 N1 1.341(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(6) . ?
C5 C6 1.462(6) . ?
C5 N1 1.387(5) . ?
C6 C7 1.410(6) . ?
C6 C11 1.398(6) . ?
C7 C8 1.381(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(6) . ?
C11 O1 1.401(5) . ?
C12 F1 1.312(7) . ?
C12 F2 1.306(6) . ?
C12 F3 1.329(6) . ?
C12 O1 1.346(6) . ?
C13 C14 1.388(6) . ?
C13 C18 1.365(6) . ?
C14 C15 1.379(6) . ?
C14 F4 1.346(5) . ?
C15 C16 1.362(6) . ?
C15 F5 1.336(5) . ?
C16 C17 1.387(6) . ?
C16 F6 1.341(5) . ?
C17 C18 1.376(6) . ?
C17 F7 1.340(5) . ?
C18 F8 1.358(5) . ?
Au2 C25 2.050(4) . ?
Au2 C31 2.098(4) . ?
Au2 Cl2 2.2603(11) . ?
Au2 N2 2.036(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.374(6) . ?
C19 N2 1.344(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.369(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(6) . ?
C23 C24 1.468(6) . ?
C23 N2 1.377(5) . ?
C24 C25 1.413(6) . ?
C24 C29 1.400(6) . ?
C25 C26 1.382(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.374(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.369(7) . ?
C29 O2 1.409(6) . ?
C30 F9 1.291(6) . ?
C30 F10 1.303(6) . ?
C30 F11 1.308(6) . ?
C30 O2 1.339(6) . ?
C31 C32 1.376(6) . ?
C31 C36 1.376(6) . ?
C32 C33 1.378(6) . ?
C32 F12 1.350(5) . ?
C33 C34 1.370(6) . ?
C33 F13 1.349(5) . ?
C34 C35 1.361(6) . ?
C34 F14 1.344(5) . ?
C35 C36 1.373(6) . ?
C35 F15 1.352(5) . ?
C36 F16 1.356(5) . ?

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
C7 Au1 C13 176.43(16) . . ?
C7 Au1 Cl1 95.16(12) . . ?
C13 Au1 Cl1 87.73(11) . . ?
N1 Au1 C7 81.12(15) . . ?
N1 Au1 C13 96.02(14) . . ?
N1 Au1 Cl1 176.21(10) . . ?
C2 C1 H1 118.9 . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(4) . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.8(4) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 128.3(4) . . ?
N1 C5 C4 117.8(4) . . ?
N1 C5 C6 113.9(3) . . ?
C7 C6 C5 116.4(3) . . ?
C11 C6 C5 126.2(4) . . ?
C11 C6 C7 117.4(4) . . ?
C6 C7 Au1 112.5(3) . . ?
C8 C7 Au1 126.1(3) . . ?
C8 C7 C6 121.3(4) . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(4) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C6 C11 O1 115.4(4) . . ?
C10 C11 C6 121.5(4) . . ?
C10 C11 O1 123.1(4) . . ?
F1 C12 F3 109.2(5) . . ?
F1 C12 O1 112.5(5) . . ?
F2 C12 F1 107.6(5) . . ?
F2 C12 F3 107.7(5) . . ?
F2 C12 O1 113.7(5) . . ?
F3 C12 O1 105.9(4) . . ?
C14 C13 Au1 122.5(3) . . ?
C18 C13 Au1 122.4(3) . . ?
C18 C13 C14 115.1(4) . . ?
C15 C14 C13 123.0(4) . . ?
F4 C14 C13 120.0(4) . . ?
F4 C14 C15 116.9(4) . . ?
C16 C15 C14 119.5(4) . . ?
F5 C15 C14 120.6(4) . . ?
F5 C15 C16 119.9(4) . . ?
C15 C16 C17 119.6(4) . . ?
F6 C16 C15 120.7(4) . . ?
F6 C16 C17 119.7(4) . . ?
C18 C17 C16 118.7(4) . . ?
F7 C17 C16 119.7(4) . . ?
F7 C17 C18 121.7(4) . . ?
C13 C18 C17 124.0(4) . . ?
F8 C18 C13 119.4(4) . . ?
F8 C18 C17 116.6(4) . . ?
C1 N1 Au1 123.5(3) . . ?
C1 N1 C5 120.6(3) . . ?
C5 N1 Au1 115.9(3) . . ?
C12 O1 C11 121.7(4) . . ?
C25 Au2 C31 176.72(17) . . ?
C25 Au2 Cl2 94.70(13) . . ?
C31 Au2 Cl2 87.96(11) . . ?
N2 Au2 C25 80.82(15) . . ?
N2 Au2 C31 96.59(14) . . ?
N2 Au2 Cl2 175.02(10) . . ?
C20 C19 H19 119.1 . . ?
N2 C19 H19 119.1 . . ?
N2 C19 C20 121.7(4) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.2(4) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.2(4) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(4) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C24 128.0(4) . . ?
N2 C23 C22 118.2(4) . . ?
N2 C23 C24 113.8(4) . . ?
C25 C24 C23 116.3(4) . . ?
C29 C24 C23 126.8(4) . . ?
C29 C24 C25 116.9(4) . . ?
C24 C25 Au2 112.9(3) . . ?
C26 C25 Au2 126.5(3) . . ?
C26 C25 C24 120.6(4) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(4) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(5) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.5(4) . . ?
C29 C28 H28 120.2 . . ?
C24 C29 O2 117.2(4) . . ?
C28 C29 C24 122.2(5) . . ?
C28 C29 O2 120.4(4) . . ?
F9 C30 F10 104.3(5) . . ?
F9 C30 F11 110.2(5) . . ?
F9 C30 O2 115.9(5) . . ?
F10 C30 F11 106.3(4) . . ?
F10 C30 O2 110.8(5) . . ?
F11 C30 O2 108.8(4) . . ?
C32 C31 Au2 122.2(3) . . ?
C36 C31 Au2 121.9(3) . . ?
C36 C31 C32 115.8(4) . . ?
C31 C32 C33 122.9(4) . . ?
F12 C32 C31 119.4(4) . . ?
F12 C32 C33 117.7(4) . . ?
C34 C33 C32 119.0(4) . . ?
F13 C33 C32 120.8(4) . . ?
F13 C33 C34 120.1(4) . . ?
C35 C34 C33 119.9(4) . . ?
F14 C34 C33 119.9(4) . . ?
F14 C34 C35 120.2(4) . . ?
C34 C35 C36 119.7(4) . . ?
F15 C35 C34 119.4(4) . . ?
F15 C35 C36 120.8(4) . . ?
C35 C36 C31 122.6(4) . . ?
F16 C36 C31 120.1(4) . . ?
F16 C36 C35 117.3(4) . . ?
C19 N2 Au2 123.1(3) . . ?
C19 N2 C23 120.6(4) . . ?
C23 N2 Au2 116.2(3) . . ?
C30 O2 C29 121.2(4) . . ?

_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.725
_oxdiff_exptl_absorpt_empirical_full_min 0.678
####################################################################### 
# 
# 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 1869499'
_audit_update_record             
;
2018-09-24 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H7 Au F13 N O, C H2 Cl2'
_chemical_formula_sum            'C25 H9 Au Cl2 F13 N O'
_chemical_formula_weight         854.20
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.93520(16)
_cell_length_b                   11.1309(2)
_cell_length_c                   13.2328(3)
_cell_angle_alpha                99.6228(17)
_cell_angle_beta                 94.9371(16)
_cell_angle_gamma                95.3130(15)
_cell_volume                     1285.07(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17915
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      31.9850
_cell_measurement_theta_min      2.6380
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.378
_exptl_absorpt_coefficient_mu    6.050
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.442
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.13a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0179
1 -3 0 0.0845
-2 -3 0 0.0751
-1 3 -1 0.0808
1 0 0 0.0579
0 0 1 0.0059
-4 1 0 0.0734

_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02

_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31483
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.217
_diffrn_ambient_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  96.00   1.00   35.00    --   19.62  37.00   0.00  103
  2  ω    -62.00  66.00   1.00   35.00    --   19.62 -19.00 150.00  128
  3  ω    -14.00  98.00   1.00   35.00    --   19.62  77.00  90.00  112
  4  ω    -78.00 -23.00   1.00   35.00    --  -20.24 125.00-117.09   55
  5  ω    -76.00 -21.00   1.00   35.00    --  -20.24 122.00 149.42   55
  6  ω    -10.00  94.00   1.00   35.00    --   19.62  57.00-150.00  104
  7  ω    -57.00  46.00   1.00   35.00    --   19.62 -37.00   0.00  103
  8  ω    -20.00  62.00   1.00   35.00    --   19.62 -99.00 -30.00   82
  9  ω    -10.00  33.00   1.00   35.00    --   19.62  57.00 -30.00   43
 10  ω   -109.00 -55.00   1.00   35.00    --  -20.24 178.00 -30.00   54
;
_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      -0.0276991000
_diffrn_orient_matrix_UB_12      0.0312721000
_diffrn_orient_matrix_UB_13      0.0445972000
_diffrn_orient_matrix_UB_21      0.0428117000
_diffrn_orient_matrix_UB_22      -0.0333225000
_diffrn_orient_matrix_UB_23      0.0310679000
_diffrn_orient_matrix_UB_31      0.0618446000
_diffrn_orient_matrix_UB_32      0.0462518000
_diffrn_orient_matrix_UB_33      0.0057952000
_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'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7320
_reflns_number_total             7838

_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 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.218
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7838
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+0.8528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0562
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{N1A, C7B}
{N1B, C7A}
3. Restrained distances
 C12A-F1A \\sim C12A-F2A \\sim C12A-F3A \\sim C12B-F1B \\sim C12B-F2B \\sim
C12B-F3B
 with sigma of 0.01
 C25A-Cl1 \\sim C25A-Cl2A
 with sigma of 0.01
 C25B-Cl2B \\sim C25B-Cl1
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
F1A \\sim F1B: within 3A with sigma of 0.005 and sigma for terminal atoms of
0.01
F2A \\sim F2B: within 3A with sigma of 0.005 and sigma for terminal atoms of
0.01
C25A \\sim C25B: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.01
Cl2A \\sim Cl2B: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.01
Uanis(N1A) = Uanis(C7B)
Uanis(N1B) = Uanis(C7A)
5. Others
 Sof(H1B)=Sof(C7B)=Sof(H8B)=Sof(H11)=Sof(C12B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=
 Sof(N1B)=Sof(O1B)=1-FVAR(1)
 Sof(H1A)=Sof(H4)=Sof(C7A)=Sof(H8A)=Sof(C12A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=
 Sof(N1A)=Sof(O1A)=FVAR(1)
 Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(Cl2A)=1-FVAR(2)
 Sof(C25B)=Sof(H25C)=Sof(H25D)=Sof(Cl2B)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C25A(H25A,H25B), C25B(H25C,H25D)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C1(H1B), C2(H2), C3(H3), C4(H4), C8(H8A), C8(H8B), C9(H9), C10(H10),
 C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.50161(2) 0.75367(2) 0.51051(2) 0.02586(3) Uani 1 1 d . . . . .
C1 C 0.3178(3) 0.7232(3) 0.6889(2) 0.0339(6) Uani 1 1 d . . . . .
H1A H 0.236095 0.695542 0.636899 0.041 Uiso 0.847(3) 1 calc R . P A 1
H1B H 0.236095 0.695542 0.636899 0.041 Uiso 0.153(3) 1 calc R . P A 2
C2 C 0.2941(4) 0.7246(3) 0.7905(2) 0.0406(7) Uani 1 1 d . . . . .
H2 H 0.196848 0.699546 0.808532 0.049 Uiso 1 1 calc R . . . .
C3 C 0.4133(4) 0.7629(3) 0.8655(3) 0.0471(8) Uani 1 1 d . . . . .
H3 H 0.400244 0.762197 0.935872 0.057 Uiso 1 1 calc R . . . .
C4 C 0.5517(4) 0.8021(3) 0.8372(2) 0.0435(7) Uani 1 1 d . . . . .
H4 H 0.634039 0.829540 0.888816 0.052 Uiso 0.847(3) 1 calc R . P A 1
C5 C 0.5730(3) 0.8024(2) 0.7344(2) 0.0312(5) Uani 1 1 d . . . . .
C6 C 0.7140(3) 0.8401(2) 0.6922(2) 0.0298(5) Uani 1 1 d . . . . .
C7A C 0.7113(3) 0.8199(2) 0.5845(2) 0.0275(5) Uani 0.847(3) 1 d . . P A 1
C7B C 0.4534(3) 0.7600(2) 0.66139(17) 0.0285(4) Uani 0.153(3) 1 d . . P A 2
C8 C 0.8415(3) 0.8458(2) 0.5396(2) 0.0327(5) Uani 1 1 d . . . . .
H8A H 0.839114 0.831059 0.466599 0.039 Uiso 0.847(3) 1 calc R . P A 1
H8B H 0.839114 0.831059 0.466599 0.039 Uiso 0.153(3) 1 calc R . P A 2
C9 C 0.9752(3) 0.8929(3) 0.5990(3) 0.0401(7) Uani 1 1 d . . . . .
H9 H 1.064378 0.908366 0.566940 0.048 Uiso 1 1 calc R . . . .
C10 C 0.9794(3) 0.9177(3) 0.7054(3) 0.0409(7) Uani 1 1 d . . . . .
H10 H 1.070739 0.950869 0.746810 0.049 Uiso 1 1 calc R . . . .
C11 C 0.8490(3) 0.8933(3) 0.7501(2) 0.0358(6) Uani 1 1 d . . . . .
H11 H 0.850836 0.913366 0.822911 0.043 Uiso 0.153(3) 1 calc R . P A 2
C12A C 0.8407(5) 1.0412(4) 0.9010(3) 0.0511(10) Uani 0.847(3) 1 d D . P A 1
C12B C 0.6758(16) 1.001(2) 0.9411(13) 0.043(5) Uani 0.153(3) 1 d D . P A 2
C13 C 0.2870(3) 0.6864(2) 0.44094(19) 0.0283(5) Uani 1 1 d . . . . .
C14 C 0.2284(3) 0.5664(2) 0.4371(2) 0.0314(5) Uani 1 1 d . . . . .
C15 C 0.0894(3) 0.5178(3) 0.3871(2) 0.0350(6) Uani 1 1 d . . . . .
C16 C 0.0033(3) 0.5905(3) 0.3376(2) 0.0364(6) Uani 1 1 d . . . . .
C17 C 0.0563(3) 0.7108(3) 0.3393(2) 0.0343(6) Uani 1 1 d . . . . .
C18 C 0.1968(3) 0.7559(2) 0.3898(2) 0.0307(5) Uani 1 1 d . . . . .
C19 C 0.5600(3) 0.7551(2) 0.3676(2) 0.0295(5) Uani 1 1 d . . . . .
C20 C 0.5610(3) 0.6491(2) 0.2958(2) 0.0330(6) Uani 1 1 d . . . . .
C21 C 0.5948(3) 0.6505(3) 0.1971(2) 0.0376(6) Uani 1 1 d . . . . .
C22 C 0.6278(4) 0.7608(3) 0.1654(2) 0.0394(6) Uani 1 1 d . . . . .
C23 C 0.6269(3) 0.8682(3) 0.2334(2) 0.0363(6) Uani 1 1 d . . . . .
C24 C 0.5939(3) 0.8639(2) 0.3322(2) 0.0334(6) Uani 1 1 d . . . . .
F1A F 0.8274(7) 1.0472(11) 1.0002(4) 0.0703(15) Uani 0.847(3) 1 d D U P A 1
F1B F 0.793(4) 1.036(6) 1.012(2) 0.064(5) Uani 0.153(3) 1 d D U P A 2
F2A F 0.7189(8) 1.0821(6) 0.8582(5) 0.0798(16) Uani 0.847(3) 1 d D U P A 1
F2B F 0.680(5) 1.084(3) 0.879(3) 0.080(6) Uani 0.153(3) 1 d D U P A 2
F3A F 0.9604(4) 1.1155(2) 0.8921(2) 0.0716(9) Uani 0.847(3) 1 d D . P A 1
F3B F 0.5544(15) 1.0169(14) 0.9908(12) 0.068(5) Uani 0.153(3) 1 d D . P A 2
F4 F 0.3086(2) 0.49159(16) 0.48517(15) 0.0469(4) Uani 1 1 d . . . . .
F5 F 0.0367(2) 0.40019(16) 0.38461(16) 0.0492(5) Uani 1 1 d . . . . .
F6 F -0.1323(2) 0.54420(18) 0.28818(18) 0.0550(5) Uani 1 1 d . . . . .
F7 F -0.0283(2) 0.78121(18) 0.29084(16) 0.0506(5) Uani 1 1 d . . . . .
F8 F 0.2458(2) 0.87405(15) 0.38798(15) 0.0442(4) Uani 1 1 d . . . . .
F9 F 0.5264(2) 0.53881(14) 0.32231(14) 0.0412(4) Uani 1 1 d . . . . .
F10 F 0.5948(3) 0.54541(18) 0.12971(15) 0.0550(5) Uani 1 1 d . . . . .
F11 F 0.6613(3) 0.7630(2) 0.06870(15) 0.0577(5) Uani 1 1 d . . . . .
F12 F 0.6582(2) 0.97596(17) 0.20248(16) 0.0503(5) Uani 1 1 d . . . . .
F13 F 0.5950(2) 0.97170(15) 0.39652(15) 0.0457(4) Uani 1 1 d . . . . .
N1A N 0.4534(3) 0.7600(2) 0.66139(17) 0.0285(4) Uani 0.847(3) 1 d . . P A 1
N1B N 0.7113(3) 0.8199(2) 0.5845(2) 0.0275(5) Uani 0.153(3) 1 d . . P A 2
O1A O 0.8510(3) 0.9229(2) 0.86112(18) 0.0384(6) Uani 0.847(3) 1 d . . P A 1
O1B O 0.6881(14) 0.8848(11) 0.9015(9) 0.031(3) Uani 0.153(3) 1 d . . P A 2
C25A C 0.2024(8) 0.4610(4) 0.0571(5) 0.0566(18) Uani 0.613(9) 1 d D U P B 2
H25A H 0.141550 0.436288 -0.010593 0.068 Uiso 0.613(9) 1 calc R . P B 2
H25B H 0.306563 0.440729 0.048212 0.068 Uiso 0.613(9) 1 calc R . P B 2
C25B C 0.2538(9) 0.4721(6) 0.1324(7) 0.043(2) Uani 0.387(9) 1 d D U P B 1
H25C H 0.331186 0.438205 0.089948 0.051 Uiso 0.387(9) 1 calc R . P B 1
H25D H 0.295986 0.486770 0.205646 0.051 Uiso 0.387(9) 1 calc R . P B 1
Cl1 Cl 0.20652(18) 0.61744(12) 0.09548(12) 0.0921(4) Uani 1 1 d D . . . .
Cl2A Cl 0.1277(7) 0.3780(5) 0.1435(4) 0.0773(13) Uani 0.613(9) 1 d D U P B 2
Cl2B Cl 0.0924(11) 0.3679(10) 0.1143(9) 0.098(3) Uani 0.387(9) 1 d D U P B 1


_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 C7A 2.049(3) . ?
Au1 C7B 2.070(2) . ?
Au1 C13 2.070(3) . ?
Au1 C19 2.006(3) . ?
Au1 N1A 2.070(2) . ?
Au1 N1B 2.049(3) . ?
C1 H1A 0.9500 . ?
C1 H1B 0.9500 . ?
C1 C2 1.377(4) . ?
C1 C7B 1.342(3) . ?
C1 N1A 1.342(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(4) . ?
C4 O1B 1.552(12) . ?
C5 C6 1.476(4) . ?
C5 C7B 1.369(3) . ?
C5 N1A 1.369(3) . ?
C6 C7A 1.402(4) . ?
C6 C11 1.396(4) . ?
C6 N1B 1.402(4) . ?
C7A C8 1.380(4) . ?
C8 H8A 0.9500 . ?
C8 H8B 0.9500 . ?
C8 C9 1.380(4) . ?
C8 N1B 1.380(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(4) . ?
C11 H11 0.9500 . ?
C11 O1A 1.449(4) . ?
C12A F1A 1.319(5) . ?
C12A F2A 1.336(6) . ?
C12A F3A 1.316(4) . ?
C12A O1A 1.349(5) . ?
C12B F1B 1.326(9) . ?
C12B F2B 1.328(9) . ?
C12B F3B 1.325(8) . ?
C12B O1B 1.33(2) . ?
C13 C14 1.380(4) . ?
C13 C18 1.378(4) . ?
C14 C15 1.373(4) . ?
C14 F4 1.350(3) . ?
C15 C16 1.371(4) . ?
C15 F5 1.344(3) . ?
C16 C17 1.375(4) . ?
C16 F6 1.341(3) . ?
C17 C18 1.380(4) . ?
C17 F7 1.338(3) . ?
C18 F8 1.352(3) . ?
C19 C20 1.387(4) . ?
C19 C24 1.388(4) . ?
C20 C21 1.368(4) . ?
C20 F9 1.348(3) . ?
C21 C22 1.377(4) . ?
C21 F10 1.347(3) . ?
C22 C23 1.372(4) . ?
C22 F11 1.343(4) . ?
C23 C24 1.372(4) . ?
C23 F12 1.344(3) . ?
C24 F13 1.349(3) . ?
F3B F3B 1.07(3) 2_677 ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A Cl1 1.726(5) . ?
C25A Cl2A 1.725(6) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C25B Cl1 1.842(7) . ?
C25B Cl2B 1.738(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
C7A Au1 C13 177.90(9) . . ?
C7A Au1 N1A 80.87(10) . . ?
C7B Au1 C13 97.04(9) . . ?
C19 Au1 C7A 95.71(10) . . ?
C19 Au1 C7B 176.38(9) . . ?
C19 Au1 C13 86.38(10) . . ?
C19 Au1 N1A 176.38(9) . . ?
C19 Au1 N1B 95.71(10) . . ?
N1A Au1 C13 97.04(9) . . ?
N1B Au1 C7B 80.87(10) . . ?
N1B Au1 C13 177.90(9) . . ?
C2 C1 H1A 119.1 . . ?
C2 C1 H1B 119.1 . . ?
C7B C1 H1B 119.1 . . ?
C7B C1 C2 121.7(3) . . ?
N1A C1 H1A 119.1 . . ?
N1A C1 C2 121.7(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.1(3) . . ?
C3 C4 O1B 130.3(6) . . ?
C5 C4 H4 119.5 . . ?
C5 C4 O1B 106.2(5) . . ?
C4 C5 C6 127.4(3) . . ?
C7B C5 C4 118.3(3) . . ?
C7B C5 C6 114.3(2) . . ?
N1A C5 C4 118.3(3) . . ?
N1A C5 C6 114.3(2) . . ?
C7A C6 C5 116.7(2) . . ?
C11 C6 C5 125.6(2) . . ?
C11 C6 C7A 117.7(3) . . ?
C11 C6 N1B 117.7(3) . . ?
N1B C6 C5 116.7(2) . . ?
C6 C7A Au1 112.96(19) . . ?
C8 C7A Au1 127.1(2) . . ?
C8 C7A C6 120.0(2) . . ?
C1 C7B Au1 124.31(19) . . ?
C1 C7B C5 120.7(2) . . ?
C5 C7B Au1 114.97(18) . . ?
C7A C8 H8A 119.5 . . ?
C9 C8 C7A 121.0(3) . . ?
C9 C8 H8A 119.5 . . ?
C9 C8 H8B 119.5 . . ?
C9 C8 N1B 121.0(3) . . ?
N1B C8 H8B 119.5 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.9(3) . . ?
C11 C10 H10 120.6 . . ?
C6 C11 H11 118.9 . . ?
C6 C11 O1A 118.5(3) . . ?
C10 C11 C6 122.3(3) . . ?
C10 C11 H11 118.9 . . ?
C10 C11 O1A 119.3(3) . . ?
F1A C12A F2A 108.1(6) . . ?
F1A C12A O1A 107.2(6) . . ?
F2A C12A O1A 111.7(4) . . ?
F3A C12A F1A 107.6(4) . . ?
F3A C12A F2A 108.4(5) . . ?
F3A C12A O1A 113.5(4) . . ?
F1B C12B F2B 106(4) . . ?
F1B C12B O1B 106(3) . . ?
F2B C12B O1B 119(2) . . ?
F3B C12B F1B 106(2) . . ?
F3B C12B F2B 106(2) . . ?
F3B C12B O1B 113.9(16) . . ?
C14 C13 Au1 122.0(2) . . ?
C18 C13 Au1 122.41(19) . . ?
C18 C13 C14 115.5(2) . . ?
C15 C14 C13 123.2(3) . . ?
F4 C14 C13 119.6(2) . . ?
F4 C14 C15 117.2(2) . . ?
C16 C15 C14 119.3(3) . . ?
F5 C15 C14 121.4(3) . . ?
F5 C15 C16 119.2(3) . . ?
C15 C16 C17 119.8(3) . . ?
F6 C16 C15 120.0(3) . . ?
F6 C16 C17 120.2(3) . . ?
C16 C17 C18 119.1(3) . . ?
F7 C17 C16 119.5(3) . . ?
F7 C17 C18 121.4(3) . . ?
C13 C18 C17 123.1(2) . . ?
F8 C18 C13 119.7(2) . . ?
F8 C18 C17 117.2(2) . . ?
C20 C19 Au1 123.0(2) . . ?
C20 C19 C24 115.3(3) . . ?
C24 C19 Au1 121.6(2) . . ?
C21 C20 C19 122.9(3) . . ?
F9 C20 C19 119.7(3) . . ?
F9 C20 C21 117.4(2) . . ?
C20 C21 C22 119.7(3) . . ?
F10 C21 C20 121.0(3) . . ?
F10 C21 C22 119.3(3) . . ?
C23 C22 C21 119.6(3) . . ?
F11 C22 C21 120.1(3) . . ?
F11 C22 C23 120.3(3) . . ?
C24 C23 C22 119.4(3) . . ?
F12 C23 C22 119.7(3) . . ?
F12 C23 C24 120.9(3) . . ?
C23 C24 C19 123.1(3) . . ?
F13 C24 C19 119.5(3) . . ?
F13 C24 C23 117.4(2) . . ?
F3B F3B C12B 151(2) 2_677 . ?
C1 N1A Au1 124.31(19) . . ?
C1 N1A C5 120.7(2) . . ?
C5 N1A Au1 114.97(18) . . ?
C6 N1B Au1 112.96(19) . . ?
C8 N1B Au1 127.1(2) . . ?
C8 N1B C6 120.0(2) . . ?
C12A O1A C11 116.3(3) . . ?
C12B O1B C4 120.7(11) . . ?
H25A C25A H25B 107.8 . . ?
Cl1 C25A H25A 108.9 . . ?
Cl1 C25A H25B 108.9 . . ?
Cl2A C25A H25A 108.9 . . ?
Cl2A C25A H25B 108.9 . . ?
Cl2A C25A Cl1 113.1(4) . . ?
H25C C25B H25D 108.2 . . ?
Cl1 C25B H25C 109.7 . . ?
Cl1 C25B H25D 109.7 . . ?
Cl2B C25B H25C 109.7 . . ?
Cl2B C25B H25D 109.7 . . ?
Cl2B C25B Cl1 109.7(6) . . ?

_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 1.429
_oxdiff_exptl_absorpt_empirical_full_min 0.817
####################################################################### 
# 
# 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 1869498'
_audit_update_record             
;
2018-09-24 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-09-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H33 Au B F8 N'
_chemical_formula_sum            'C44 H33 Au B F8 N'
_chemical_formula_weight         935.49
_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 0.0181 0.0091 '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 -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.19360(10)
_cell_length_b                   14.5075(2)
_cell_length_c                   21.3333(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.0020(10)
_cell_angle_gamma                90
_cell_volume                     3771.53(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28274
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      76.3990
_cell_measurement_theta_min      2.0460
_shelx_estimated_absorpt_T_max   0.796
_shelx_estimated_absorpt_T_min   0.362
_exptl_absorpt_coefficient_mu    7.962
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.13a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0140
-1 -2 3 0.0625
1 -1 4 0.0579
1 0 0 0.0764
-1 0 0 0.0764
0 1 -1 0.0459
0 -1 -1 0.0140

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03

_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54592
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.477
_diffrn_reflns_theta_min         3.627
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00  -2.00   1.00    3.00    --  -40.76 125.00 -30.00   94
  2  ω   -117.00 -14.00   1.00    3.00    --  -40.76 -37.00   0.00  103
  3  ω    -96.00  -2.00   1.00    3.00    --  -40.76 125.00 150.00   94
  4  ω   -125.00 -79.00   1.00    3.00    --  -40.76 -88.00  13.00   46
  5  ω    -49.00  35.00   1.00    3.00    --  -40.76  37.00   0.00   84
  6  ω    -49.00  35.00   1.00    3.00    --  -40.76  37.00 -30.00   84
  7  ω   -117.00 -14.00   1.00    3.00    --  -40.76 -37.00-180.00  103
  8  ω     39.00 143.00   1.00   12.00    --  113.00 -61.00  30.00  104
  9  ω     38.00  99.00   1.00   12.00    --  113.00 -45.00-180.00   61
 10  ω     34.00 147.00   1.00   12.00    --  113.00 -77.00 -90.00  113
 11  ω     29.00 109.00   1.00   12.00    --  113.00 -94.00-150.00   80
 12  ω     35.00 116.00   1.00   12.00    --  113.00-111.00  60.00   81
 13  ω     35.00  91.00   1.00   12.00    --  113.00 -30.00-150.00   56
 14  ω     39.00 143.00   1.00   12.00    --  113.00 -61.00 -90.00  104
 15  ω     35.00  91.00   1.00   12.00    --  113.00 -30.00  30.00   56
 16  ω     82.00 178.00   1.00   12.00    --  113.00  30.00-120.00   96
 17  ω     35.00 116.00   1.00   12.00    --  113.00-111.00 -90.00   81
 18  ω     38.00  99.00   1.00   12.00    --  113.00 -45.00 -90.00   61
 19  ω     35.00  91.00   1.00   12.00    --  113.00 -30.00 -60.00   56
 20  ω     57.00 150.00   1.00   12.00    --  113.00 178.00 -90.00   93
 21  ω     35.00 116.00   1.00   12.00    --  113.00-111.00   0.00   81
 22  ω     29.00 109.00   1.00   12.00    --  113.00 -94.00  60.00   80
 23  ω     35.00 116.00   1.00   12.00    --  113.00-111.00  90.00   81
 24  ω     35.00 116.00   1.00   12.00    --  113.00-111.00 -60.00   81
 25  ω     85.00 178.00   1.00   12.00    --  113.00  45.00   0.00   93
 26  ω     29.00 109.00   1.00   12.00    --  113.00 -94.00 150.00   80
 27  ω     35.00  91.00   1.00   12.00    --  113.00 -30.00 120.00   56
 28  ω     35.00 116.00   1.00   12.00    --  113.00-111.00 150.00   81
 29  ω     35.00  91.00   1.00   12.00    --  113.00 -30.00 150.00   56
 30  ω     38.00  99.00   1.00   12.00    --  113.00 -45.00  30.00   61
 31  ω     24.00 120.00   1.00   12.00    --  113.00   0.00-120.00   96
;
_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      0.0353536000
_diffrn_orient_matrix_UB_12      -0.0969345000
_diffrn_orient_matrix_UB_13      -0.0207982000
_diffrn_orient_matrix_UB_21      0.0399369000
_diffrn_orient_matrix_UB_22      0.0405462000
_diffrn_orient_matrix_UB_23      -0.0619960000
_diffrn_orient_matrix_UB_31      0.1144680000
_diffrn_orient_matrix_UB_32      0.0160036000
_diffrn_orient_matrix_UB_33      0.0307700000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7109
_reflns_number_total             7708

_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 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_refine_diff_density_max         0.722
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         7708
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+3.2101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0748
_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. Restrained distances
 C12-F1A \\sim C12-F1B \\sim C12-F2A \\sim C12-F2B \\sim C12-F3A \\sim C12-F3B
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
F1A \\sim F2A \\sim F3A \\sim F1B \\sim F2B \\sim F3B: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C11(H11), C22(H22), C23(H23),
 C25(H25), C26(H26), C29(H29), C31(H31), C38(H38), C40(H40)
5.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.81587(2) 0.45223(2) 0.45462(2) 0.03912(6) Uani 1 1 d . . . . .
B1 B 0.3315(3) 0.2937(2) 0.73892(17) 0.0429(7) Uani 1 1 d . . . . .
C1 C 0.9979(3) 0.4269(3) 0.36131(16) 0.0480(7) Uani 1 1 d . . . . .
H1 H 0.971802 0.365391 0.357185 0.058 Uiso 1 1 calc R . . . .
C2 C 1.0844(3) 0.4546(3) 0.32640(18) 0.0533(8) Uani 1 1 d . . . . .
H2 H 1.116989 0.413260 0.297993 0.064 Uiso 1 1 calc R . . . .
C3 C 1.1227(3) 0.5421(3) 0.33302(18) 0.0562(9) Uani 1 1 d . . . . .
H3 H 1.180939 0.562954 0.308189 0.067 Uiso 1 1 calc R . . . .
C4 C 1.0771(3) 0.6005(3) 0.37571(16) 0.0494(7) Uani 1 1 d . . . . .
H4 H 1.106456 0.660624 0.381883 0.059 Uiso 1 1 calc R . . . .
C5 C 0.9879(3) 0.5717(2) 0.41002(14) 0.0410(6) Uani 1 1 d . . . . .
C6 C 0.9311(3) 0.6265(2) 0.45595(14) 0.0418(6) Uani 1 1 d . . . . .
C7 C 0.8473(3) 0.5816(2) 0.48867(14) 0.0416(6) Uani 1 1 d . . . . .
C8 C 0.7917(3) 0.6306(2) 0.53336(15) 0.0471(7) Uani 1 1 d . . . . .
H8 H 0.735613 0.601066 0.555716 0.056 Uiso 1 1 calc R . . . .
C9 C 0.8165(3) 0.7215(3) 0.54591(16) 0.0517(8) Uani 1 1 d . . . . .
H9 H 0.778412 0.753991 0.577115 0.062 Uiso 1 1 calc R . . . .
C10 C 0.8979(3) 0.7658(2) 0.51261(17) 0.0509(7) Uani 1 1 d . . . . .
C11 C 0.9551(3) 0.7181(2) 0.46794(16) 0.0487(7) Uani 1 1 d . . . . .
H11 H 1.010749 0.748249 0.445580 0.058 Uiso 1 1 calc R . . . .
C12 C 0.9234(3) 0.8653(3) 0.52598(14) 0.0629(10) Uani 1 1 d D . . . .
C13 C 0.7815(3) 0.3267(2) 0.41021(16) 0.0463(7) Uani 1 1 d . . . . .
C14 C 0.7804(3) 0.2418(2) 0.43796(18) 0.0518(7) Uani 1 1 d . . . . .
C15 C 0.7620(3) 0.1609(3) 0.4044(2) 0.0629(10) Uani 1 1 d . . . . .
C16 C 0.7453(3) 0.1646(3) 0.3404(2) 0.0618(9) Uani 1 1 d . . . . .
C17 C 0.7437(3) 0.2483(3) 0.31120(19) 0.0594(9) Uani 1 1 d . . . . .
C18 C 0.7594(3) 0.3273(2) 0.34579(17) 0.0499(7) Uani 1 1 d . . . . .
C19 C 0.6944(3) 0.4314(2) 0.51015(15) 0.0443(7) Uani 1 1 d . . . . .
C20 C 0.6244(3) 0.4145(2) 0.54618(15) 0.0453(7) Uani 1 1 d . . . . .
C21 C 0.5480(3) 0.3901(2) 0.59305(15) 0.0451(7) Uani 1 1 d . . . . .
C22 C 0.4351(3) 0.3889(2) 0.58133(16) 0.0491(7) Uani 1 1 d . . . . .
H22 H 0.405503 0.408687 0.541797 0.059 Uiso 1 1 calc R . . . .
C23 C 0.3660(3) 0.3591(2) 0.62711(15) 0.0483(7) Uani 1 1 d . . . . .
H23 H 0.289420 0.355643 0.617466 0.058 Uiso 1 1 calc R . . . .
C24 C 0.4046(3) 0.3338(2) 0.68694(15) 0.0442(7) Uani 1 1 d . . . . .
C25 C 0.5170(3) 0.3390(4) 0.69799(18) 0.0705(12) Uani 1 1 d . . . . .
H25 H 0.546596 0.324854 0.738633 0.085 Uiso 1 1 calc R . . . .
C26 C 0.5870(3) 0.3642(4) 0.6517(2) 0.0763(14) Uani 1 1 d . . . . .
H26 H 0.663959 0.363636 0.660430 0.092 Uiso 1 1 calc R . . . .
C27 C 0.3776(3) 0.3031(2) 0.80930(15) 0.0453(7) Uani 1 1 d . . . . .
C28 C 0.4111(3) 0.2246(2) 0.84454(16) 0.0490(7) Uani 1 1 d . . . . .
C29 C 0.4590(3) 0.2352(3) 0.90382(17) 0.0550(8) Uani 1 1 d . . . . .
H29 H 0.483337 0.181889 0.926129 0.066 Uiso 1 1 calc R . . . .
C30 C 0.4728(3) 0.3205(3) 0.93175(17) 0.0584(9) Uani 1 1 d . . . . .
C31 C 0.4405(3) 0.3977(3) 0.89738(18) 0.0590(9) Uani 1 1 d . . . . .
H31 H 0.449281 0.456971 0.915755 0.071 Uiso 1 1 calc R . . . .
C32 C 0.3958(3) 0.3904(2) 0.83685(17) 0.0512(7) Uani 1 1 d . . . . .
C33 C 0.4011(4) 0.1286(3) 0.8173(2) 0.0638(10) Uani 1 1 d . . . . .
H33A H 0.326141 0.118890 0.800537 0.096 Uiso 1 1 calc GR . . . .
H33B H 0.417867 0.083056 0.850203 0.096 Uiso 1 1 calc GR . . . .
H33C H 0.452881 0.121535 0.783503 0.096 Uiso 1 1 calc GR . . . .
C34 C 0.5201(4) 0.3310(4) 0.9976(2) 0.0777(13) Uani 1 1 d . . . . .
H34A H 0.460537 0.341830 1.026443 0.117 Uiso 1 1 calc GR . . . .
H34B H 0.570870 0.383318 0.999333 0.117 Uiso 1 1 calc GR . . . .
H34C H 0.559477 0.274582 1.009930 0.117 Uiso 1 1 calc GR . . . .
C35 C 0.3677(4) 0.4794(3) 0.8021(2) 0.0682(11) Uani 1 1 d . . . . .
H35A H 0.435484 0.511309 0.791727 0.102 Uiso 1 1 calc GR . . . .
H35B H 0.324017 0.519073 0.828811 0.102 Uiso 1 1 calc GR . . . .
H35C H 0.325363 0.465045 0.763440 0.102 Uiso 1 1 calc GR . . . .
C36 C 0.2210(3) 0.2436(2) 0.71869(15) 0.0436(6) Uani 1 1 d . . . . .
C37 C 0.2196(3) 0.1679(2) 0.67728(17) 0.0501(7) Uani 1 1 d . . . . .
C38 C 0.1210(3) 0.1245(2) 0.66085(17) 0.0543(8) Uani 1 1 d . . . . .
H38 H 0.122223 0.072073 0.634207 0.065 Uiso 1 1 calc R . . . .
C39 C 0.0213(3) 0.1550(2) 0.68192(17) 0.0525(8) Uani 1 1 d . . . . .
C40 C 0.0221(3) 0.2311(3) 0.72119(16) 0.0501(7) Uani 1 1 d . . . . .
H40 H -0.045533 0.253870 0.735685 0.060 Uiso 1 1 calc R . . . .
C41 C 0.1188(3) 0.2749(2) 0.73990(15) 0.0454(7) Uani 1 1 d . . . . .
C42 C 0.3234(4) 0.1282(3) 0.6507(2) 0.0681(11) Uani 1 1 d . . . . .
H42A H 0.326694 0.144463 0.606203 0.102 Uiso 1 1 calc GR . . . .
H42B H 0.322872 0.060959 0.655095 0.102 Uiso 1 1 calc GR . . . .
H42C H 0.387621 0.153537 0.673587 0.102 Uiso 1 1 calc GR . . . .
C43 C -0.0857(4) 0.1079(3) 0.6622(2) 0.0689(11) Uani 1 1 d . . . . .
H43A H -0.130140 0.098658 0.699056 0.103 Uiso 1 1 calc GR . . . .
H43B H -0.069880 0.048135 0.643145 0.103 Uiso 1 1 calc GR . . . .
H43C H -0.126037 0.146676 0.631643 0.103 Uiso 1 1 calc GR . . . .
C44 C 0.1118(3) 0.3605(3) 0.7800(2) 0.0629(10) Uani 1 1 d . . . . .
H44A H 0.161280 0.354115 0.817000 0.094 Uiso 1 1 calc GR . . . .
H44B H 0.036382 0.368403 0.793464 0.094 Uiso 1 1 calc GR . . . .
H44C H 0.133393 0.414367 0.755659 0.094 Uiso 1 1 calc GR . . . .
F1A F 0.9696(6) 0.9103(5) 0.4791(3) 0.0788(11) Uani 0.545(9) 1 d D U P A 1
F2A F 0.9914(6) 0.8667(5) 0.5770(3) 0.0794(11) Uani 0.545(9) 1 d D U P A 1
F3A F 0.8386(4) 0.9140(4) 0.5463(4) 0.0817(10) Uani 0.545(9) 1 d D U P A 1
F4 F 0.7994(2) 0.23402(15) 0.50096(11) 0.0659(6) Uani 1 1 d . . . . .
F5 F 0.7623(3) 0.07895(17) 0.43413(15) 0.0873(8) Uani 1 1 d . . . . .
F6 F 0.7292(3) 0.08757(19) 0.30738(15) 0.0881(8) Uani 1 1 d . . . . .
F7 F 0.7291(2) 0.2518(2) 0.24871(11) 0.0783(7) Uani 1 1 d . . . . .
F8 F 0.7578(2) 0.40742(16) 0.31460(10) 0.0620(5) Uani 1 1 d . . . . .
N1 N 0.9493(2) 0.48433(19) 0.40118(12) 0.0416(5) Uani 1 1 d . . . . .
F1B F 1.0027(6) 0.8956(6) 0.4889(4) 0.0777(11) Uani 0.455(9) 1 d D U P A 2
F2B F 0.9687(8) 0.8879(6) 0.5816(3) 0.0816(11) Uani 0.455(9) 1 d D U P A 2
F3B F 0.8338(5) 0.9161(4) 0.5141(4) 0.0806(10) Uani 0.455(9) 1 d D U P A 2


_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 C7 2.044(3) . ?
Au1 C13 2.088(3) . ?
Au1 C19 1.952(3) . ?
Au1 N1 2.072(2) . ?
B1 C24 1.559(4) . ?
B1 C27 1.590(5) . ?
B1 C36 1.578(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.372(5) . ?
C1 N1 1.344(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.358(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(4) . ?
C5 C6 1.455(5) . ?
C5 N1 1.363(4) . ?
C6 C7 1.416(4) . ?
C6 C11 1.383(5) . ?
C7 C8 1.385(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.397(5) . ?
C10 C11 1.386(5) . ?
C10 C12 1.501(5) . ?
C11 H11 0.9500 . ?
C12 F1A 1.334(4) . ?
C12 F2A 1.346(4) . ?
C12 F3A 1.337(4) . ?
C12 F1B 1.345(4) . ?
C12 F2B 1.332(4) . ?
C12 F3B 1.334(4) . ?
C13 C14 1.368(5) . ?
C13 C18 1.391(5) . ?
C14 C15 1.389(5) . ?
C14 F4 1.361(4) . ?
C15 C16 1.375(6) . ?
C15 F5 1.348(5) . ?
C16 C17 1.364(6) . ?
C16 F6 1.331(4) . ?
C17 C18 1.373(5) . ?
C17 F7 1.340(5) . ?
C18 F8 1.339(4) . ?
C19 C20 1.195(5) . ?
C20 C21 1.435(4) . ?
C21 C22 1.390(5) . ?
C21 C26 1.375(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(4) . ?
C24 C25 1.384(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.417(4) . ?
C27 C32 1.411(5) . ?
C28 C29 1.383(5) . ?
C28 C33 1.513(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(6) . ?
C30 C31 1.388(6) . ?
C30 C34 1.508(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(5) . ?
C32 C35 1.521(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.409(5) . ?
C36 C41 1.415(4) . ?
C37 C38 1.391(5) . ?
C37 C42 1.519(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(5) . ?
C39 C40 1.386(5) . ?
C39 C43 1.518(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(5) . ?
C41 C44 1.512(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Au1 C13 173.75(12) . . ?
C7 Au1 N1 81.26(12) . . ?
C19 Au1 C7 93.62(13) . . ?
C19 Au1 C13 89.76(13) . . ?
C19 Au1 N1 174.65(12) . . ?
N1 Au1 C13 95.47(12) . . ?
C24 B1 C27 116.6(3) . . ?
C24 B1 C36 118.8(3) . . ?
C36 B1 C27 124.6(3) . . ?
C2 C1 H1 119.1 . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.7(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 126.0(3) . . ?
N1 C5 C4 118.5(3) . . ?
N1 C5 C6 115.5(3) . . ?
C7 C6 C5 116.7(3) . . ?
C11 C6 C5 123.1(3) . . ?
C11 C6 C7 120.1(3) . . ?
C6 C7 Au1 112.1(2) . . ?
C8 C7 Au1 128.8(2) . . ?
C8 C7 C6 118.8(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C12 119.5(3) . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 C12 120.3(3) . . ?
C6 C11 C10 120.0(3) . . ?
C6 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
F1A C12 C10 114.7(4) . . ?
F1A C12 F2A 109.5(5) . . ?
F1A C12 F3A 109.6(5) . . ?
F2A C12 C10 106.6(4) . . ?
F3A C12 C10 114.4(4) . . ?
F3A C12 F2A 101.0(5) . . ?
F1B C12 C10 110.6(5) . . ?
F2B C12 C10 118.8(5) . . ?
F2B C12 F1B 99.2(6) . . ?
F2B C12 F3B 110.1(5) . . ?
F3B C12 C10 109.4(4) . . ?
F3B C12 F1B 108.0(5) . . ?
C14 C13 Au1 126.5(3) . . ?
C14 C13 C18 115.4(3) . . ?
C18 C13 Au1 118.1(2) . . ?
C13 C14 C15 122.8(4) . . ?
F4 C14 C13 119.9(3) . . ?
F4 C14 C15 117.3(3) . . ?
C16 C15 C14 119.7(4) . . ?
F5 C15 C14 120.3(4) . . ?
F5 C15 C16 120.0(4) . . ?
C17 C16 C15 119.1(4) . . ?
F6 C16 C15 120.4(4) . . ?
F6 C16 C17 120.4(4) . . ?
C16 C17 C18 119.9(4) . . ?
F7 C17 C16 119.1(4) . . ?
F7 C17 C18 120.9(4) . . ?
C17 C18 C13 123.0(4) . . ?
F8 C18 C13 119.7(3) . . ?
F8 C18 C17 117.3(3) . . ?
C20 C19 Au1 175.7(3) . . ?
C19 C20 C21 174.6(4) . . ?
C22 C21 C20 122.7(3) . . ?
C26 C21 C20 119.2(3) . . ?
C26 C21 C22 118.0(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 118.9 . . ?
C22 C23 C24 122.3(3) . . ?
C24 C23 H23 118.9 . . ?
C23 C24 B1 124.5(3) . . ?
C25 C24 B1 119.1(3) . . ?
C25 C24 C23 116.3(3) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.8(3) . . ?
C26 C25 H25 119.1 . . ?
C21 C26 C25 121.4(3) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C28 C27 B1 121.2(3) . . ?
C32 C27 B1 121.1(3) . . ?
C32 C27 C28 117.5(3) . . ?
C27 C28 C33 121.2(3) . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 C33 118.6(3) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 C28 122.3(3) . . ?
C30 C29 H29 118.8 . . ?
C29 C30 C31 117.9(4) . . ?
C29 C30 C34 121.9(4) . . ?
C31 C30 C34 120.2(4) . . ?
C30 C31 H31 119.2 . . ?
C30 C31 C32 121.7(4) . . ?
C32 C31 H31 119.2 . . ?
C27 C32 C35 121.9(3) . . ?
C31 C32 C27 120.5(3) . . ?
C31 C32 C35 117.6(4) . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 B1 121.4(3) . . ?
C37 C36 C41 117.3(3) . . ?
C41 C36 B1 121.2(3) . . ?
C36 C37 C42 122.6(3) . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 C42 117.3(3) . . ?
C37 C38 H38 118.8 . . ?
C39 C38 C37 122.4(3) . . ?
C39 C38 H38 118.8 . . ?
C38 C39 C40 117.6(3) . . ?
C38 C39 C43 121.5(4) . . ?
C40 C39 C43 120.9(4) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 C39 121.8(3) . . ?
C41 C40 H40 119.1 . . ?
C36 C41 C44 120.8(3) . . ?
C40 C41 C36 120.7(3) . . ?
C40 C41 C44 118.4(3) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C1 N1 Au1 125.5(2) . . ?
C1 N1 C5 120.5(3) . . ?
C5 N1 Au1 114.0(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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.355
_oxdiff_exptl_absorpt_empirical_full_min 0.724
####################################################################### 
# 
# 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_cis-[(2-OCF3-ppy)AuCl2]
_database_code_depnum_ccdc_archive 'CCDC 1869502'
_audit_update_record             
;
2018-09-24 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-09-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H7 Au Cl2 F3 N O'
_chemical_formula_sum            'C12 H7 Au Cl2 F3 N O'
_chemical_formula_weight         506.05
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.3933(5)
_cell_length_b                   9.6720(7)
_cell_length_c                   9.9155(6)
_cell_angle_alpha                90.820(5)
_cell_angle_beta                 110.173(6)
_cell_angle_gamma                100.635(6)
_cell_volume                     651.77(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6406
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      32.5220
_cell_measurement_theta_min      2.9310
_shelx_estimated_absorpt_T_max   0.799
_shelx_estimated_absorpt_T_min   0.089
_exptl_absorpt_coefficient_mu    11.723
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.128
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.13a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             468
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0656
0 1 0 0.0028
0 -1 0 0.0168
-5 1 2 0.1977
5 -1 -2 0.1977
0 0 -1 0.0656

_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02

_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4504
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.941
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  21.40   0.80   25.00    --  -19.81 -99.00-180.00   58
  2  ω    -46.00  55.60   0.80   25.00    --  -19.81  38.00-180.00  127
  3  ω    -13.00  99.00   0.80   25.00    --   20.59  77.00  30.00  140
  4  ω    -25.00  63.00   0.80   25.00    --   20.59 -99.00 -90.00  110
  5  ω     -6.00  95.60   0.80   25.00    --   20.59  38.00-180.00  127
  6  ω     32.00 108.00   0.80   25.00    --   20.59-178.00   0.00   95
  7  ω    -25.00  21.40   0.80   25.00    --  -19.81 -99.00-120.00   58
  8  ω     -9.00  95.00   0.80   25.00    --   20.59  57.00 -90.00  130
  9  ω     35.00  79.00   0.80   25.00    --   20.59 178.00  90.00   55
 10  ω    -53.00  49.40   0.80   25.00    --   20.59 -57.00  30.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0357098000
_diffrn_orient_matrix_UB_12      0.0740019000
_diffrn_orient_matrix_UB_13      0.0135826000
_diffrn_orient_matrix_UB_21      0.0975789000
_diffrn_orient_matrix_UB_22      -0.0104437000
_diffrn_orient_matrix_UB_23      0.0166713000
_diffrn_orient_matrix_UB_31      -0.0096807000
_diffrn_orient_matrix_UB_32      0.0047291000
_diffrn_orient_matrix_UB_33      -0.0733976000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3878
_reflns_number_total             4504
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.13a (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.570
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.223
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4504
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      0.969
_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)+(0.0347P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0736
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8292(12)
 0.1708(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C12-F1A \\sim C12-F1B \\sim C12-F2A \\sim C12-F2B \\sim C12-F3A \\sim C12-F3B
 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
F1A \\sim F1B \\sim F2A \\sim F2B \\sim F3A \\sim F3B: within 3A with sigma of
0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.15174(3) 0.57402(2) 0.39028(2) 0.02133(7) Uani 1 1 d . . . . .
C1 C 0.0481(9) 0.3076(7) 0.2007(6) 0.0320(13) Uani 1 1 d . . . . .
H1 H -0.017500 0.361799 0.127213 0.038 Uiso 1 1 calc R . . . .
C2 C 0.0468(10) 0.1696(7) 0.1654(7) 0.0397(15) Uani 1 1 d . . . . .
H2 H -0.020132 0.128436 0.069301 0.048 Uiso 1 1 calc R . . . .
C3 C 0.1436(10) 0.0928(7) 0.2709(8) 0.0372(15) Uani 1 1 d . . . . .
H3 H 0.144481 -0.002830 0.248520 0.045 Uiso 1 1 calc R . . . .
C4 C 0.2401(9) 0.1538(7) 0.4102(7) 0.0316(13) Uani 1 1 d . . . . .
H4 H 0.307483 0.099976 0.483373 0.038 Uiso 1 1 calc R . . . .
C5 C 0.2391(8) 0.2949(6) 0.4441(6) 0.0218(10) Uani 1 1 d . . . . .
C6 C 0.3348(8) 0.3780(7) 0.5831(6) 0.0242(11) Uani 1 1 d . . . . .
C7 C 0.3156(7) 0.5216(6) 0.5846(6) 0.0220(11) Uani 1 1 d . . . . .
C8 C 0.4049(8) 0.6132(6) 0.7070(6) 0.0260(11) Uani 1 1 d . . . . .
H8 H 0.385690 0.707703 0.706063 0.031 Uiso 1 1 calc R . . . .
C9 C 0.5235(9) 0.5658(7) 0.8317(6) 0.0308(13) Uani 1 1 d . . . . .
H9 H 0.590104 0.629697 0.915225 0.037 Uiso 1 1 calc R . . . .
C10 C 0.5460(9) 0.4278(7) 0.8361(6) 0.0315(13) Uani 1 1 d . . . . .
H10 H 0.627908 0.396271 0.921868 0.038 Uiso 1 1 calc R . . . .
C11 C 0.4467(8) 0.3344(6) 0.7128(6) 0.0255(12) Uani 1 1 d . . . . .
C12 C 0.4534(7) 0.1162(5) 0.8194(6) 0.0348(14) Uani 1 1 d D . . . .
Cl1 Cl -0.0304(2) 0.62668(18) 0.15677(16) 0.0345(3) Uani 1 1 d . . . . .
Cl2 Cl 0.1783(2) 0.79927(17) 0.47238(18) 0.0364(3) Uani 1 1 d . . . . .
F1A F 0.4267(15) -0.0202(6) 0.7863(14) 0.056(2) Uani 0.705(9) 1 d D U P A 1
F1B F 0.487(4) -0.0060(14) 0.784(4) 0.053(3) Uani 0.295(9) 1 d D U P A .
F2A F 0.6225(11) 0.1469(8) 0.9299(7) 0.065(2) Uani 0.705(9) 1 d D U P A 1
F2B F 0.514(3) 0.1721(16) 0.9528(9) 0.061(3) Uani 0.295(9) 1 d D U P A 2
F3A F 0.3245(12) 0.1375(8) 0.8772(9) 0.0594(17) Uani 0.705(9) 1 d D U P A 1
F3B F 0.2606(11) 0.1018(18) 0.780(2) 0.057(3) Uani 0.295(9) 1 d D U P A 2
N1 N 0.1390(6) 0.3681(5) 0.3353(5) 0.0236(10) Uani 1 1 d . . . . .
O1 O 0.4694(8) 0.1929(5) 0.7138(5) 0.0437(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 C7 2.020(5) . ?
Au1 Cl1 2.3601(14) . ?
Au1 Cl2 2.2646(16) . ?
Au1 N1 2.034(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.372(9) . ?
C1 N1 1.338(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.364(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(8) . ?
C5 C6 1.460(8) . ?
C5 N1 1.370(7) . ?
C6 C7 1.422(8) . ?
C6 C11 1.389(8) . ?
C7 C8 1.377(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(9) . ?
C11 O1 1.409(7) . ?
C12 F1A 1.317(5) . ?
C12 F1B 1.318(6) . ?
C12 F2A 1.327(5) . ?
C12 F2B 1.313(6) . ?
C12 F3A 1.314(5) . ?
C12 F3B 1.321(6) . ?
C12 O1 1.317(8) . ?

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
C7 Au1 Cl1 176.51(16) . . ?
C7 Au1 Cl2 93.66(17) . . ?
C7 Au1 N1 81.3(2) . . ?
Cl2 Au1 Cl1 89.10(6) . . ?
N1 Au1 Cl1 96.01(14) . . ?
N1 Au1 Cl2 174.85(13) . . ?
C2 C1 H1 119.0 . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.1(6) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.7(6) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(6) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(6) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 128.3(5) . . ?
N1 C5 C4 117.9(5) . . ?
N1 C5 C6 113.9(5) . . ?
C7 C6 C5 116.1(5) . . ?
C11 C6 C5 127.6(5) . . ?
C11 C6 C7 116.3(5) . . ?
C6 C7 Au1 113.0(4) . . ?
C8 C7 Au1 124.9(4) . . ?
C8 C7 C6 122.1(5) . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.1(6) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(6) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.1(5) . . ?
C11 C10 H10 120.5 . . ?
C6 C11 C10 122.2(6) . . ?
C6 C11 O1 117.4(5) . . ?
C10 C11 O1 120.2(5) . . ?
F1A C12 F1B 19.7(13) . . ?
F1A C12 F2A 104.8(7) . . ?
F1A C12 O1 113.0(7) . . ?
F1B C12 F2A 92.9(14) . . ?
F1B C12 F3B 106.8(14) . . ?
F2B C12 F1B 123.3(17) . . ?
F2B C12 F3B 101.9(12) . . ?
F2B C12 O1 121.4(9) . . ?
F3A C12 F1A 108.7(7) . . ?
F3A C12 F1B 127.4(13) . . ?
F3A C12 F2A 102.9(7) . . ?
F3A C12 O1 117.7(5) . . ?
O1 C12 F1B 103.3(15) . . ?
O1 C12 F2A 108.6(6) . . ?
O1 C12 F3B 95.4(8) . . ?
C1 N1 Au1 123.1(4) . . ?
C1 N1 C5 121.0(5) . . ?
C5 N1 Au1 115.8(4) . . ?
C12 O1 C11 121.1(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 C7 C8 C9 -176.1(4) . . . . ?
C1 C2 C3 C4 0.1(11) . . . . ?
C2 C1 N1 Au1 177.9(5) . . . . ?
C2 C1 N1 C5 1.4(9) . . . . ?
C2 C3 C4 C5 0.1(10) . . . . ?
C3 C4 C5 C6 -178.7(6) . . . . ?
C3 C4 C5 N1 0.4(9) . . . . ?
C4 C5 C6 C7 177.4(5) . . . . ?
C4 C5 C6 C11 -0.7(9) . . . . ?
C4 C5 N1 Au1 -177.9(4) . . . . ?
C4 C5 N1 C1 -1.2(8) . . . . ?
C5 C6 C7 Au1 1.3(6) . . . . ?
C5 C6 C7 C8 -177.4(5) . . . . ?
C5 C6 C11 C10 174.0(5) . . . . ?
C5 C6 C11 O1 -1.4(8) . . . . ?
C6 C5 N1 Au1 1.4(6) . . . . ?
C6 C5 N1 C1 178.1(5) . . . . ?
C6 C7 C8 C9 2.4(8) . . . . ?
C6 C11 O1 C12 -136.3(6) . . . . ?
C7 C6 C11 C10 -4.1(8) . . . . ?
C7 C6 C11 O1 -179.5(5) . . . . ?
C7 C8 C9 C10 -2.7(9) . . . . ?
C8 C9 C10 C11 -0.3(9) . . . . ?
C9 C10 C11 C6 3.8(9) . . . . ?
C9 C10 C11 O1 179.1(5) . . . . ?
C10 C11 O1 C12 48.2(8) . . . . ?
C11 C6 C7 Au1 179.6(4) . . . . ?
C11 C6 C7 C8 1.0(8) . . . . ?
F1A C12 O1 C11 163.1(7) . . . . ?
F1B C12 O1 C11 -178.8(13) . . . . ?
F2A C12 O1 C11 -81.1(7) . . . . ?
F2B C12 O1 C11 -35.1(14) . . . . ?
F3A C12 O1 C11 35.1(9) . . . . ?
F3B C12 O1 C11 72.4(10) . . . . ?
N1 C1 C2 C3 -0.9(11) . . . . ?
N1 C5 C6 C7 -1.8(7) . . . . ?
N1 C5 C6 C11 -179.9(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 6.951
_oxdiff_exptl_absorpt_empirical_full_min 0.510
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.8292(12) 10698 3815 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.1708(12) 0 3815 nmt 0.9995 0.0019 0.0001 -0.4789 -1.0007 0.0007 -0.9279
-0.0005 -1.0003

_twin_special_details            
;
Component 2 rotated by 179.9798° 
 around [0.89 -0.21 -0.41] (reciprocal) or [1.00 0.00 -0.00] (direct)
;
####################################################################### 
# 
# 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-OCF3-ppy)AuCl3
_database_code_depnum_ccdc_archive 'CCDC 1869500'
_audit_update_record             
;
2018-09-24 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H9 F3 N O, Au Cl4'
_chemical_formula_sum            'C12 H9 Au Cl4 F3 N O'
_chemical_formula_weight         578.97
_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 0.0181 0.0091 '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 -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.9515(2)
_cell_length_b                   9.0911(2)
_cell_length_c                   11.4209(3)
_cell_angle_alpha                98.035(2)
_cell_angle_beta                 94.660(2)
_cell_angle_gamma                95.709(2)
_cell_volume                     809.63(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10644
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      76.4410
_cell_measurement_theta_min      3.9170
_shelx_estimated_absorpt_T_max   0.256
_shelx_estimated_absorpt_T_min   0.095
_exptl_absorpt_coefficient_mu    23.447
_exptl_absorpt_correction_T_max  0.295
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.13a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             540
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0393
5 -2 0 0.0725
-5 2 0 0.0835
0 0 1 0.0491
0 0 -1 0.0571
0 -1 0 0.0383

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08

_diffrn_reflns_av_R_equivalents  0.0119
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11799
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_min         3.927
_diffrn_ambient_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  33.00   1.00    2.50    --  -40.89  57.00  30.00  103
  2  ω   -115.00 -11.00   1.00    2.50    --  -40.89 -57.00 120.00  104
  3  ω    -49.00  35.00   1.00    2.50    --  -40.89  37.00 -90.00   84
  4  ω     23.00  98.00   1.00    2.50    --   40.89-125.00 -60.00   75
  5  ω     23.00  98.00   1.00    2.50    --   40.89-125.00  90.00   75
  6  ω     35.00  91.00   1.00   10.00    --  113.00 -30.00-180.00   56
  7  ω     85.00 178.00   1.00   10.00    --  113.00  45.00  30.00   93
  8  ω     29.00 109.00   1.00   10.00    --  113.00 -94.00-120.00   80
  9  ω     85.00 178.00   1.00   10.00    --  113.00  45.00   0.00   93
 10  ω     29.00 109.00   1.00   10.00    --  113.00 -94.00-150.00   80
 11  ω     39.00 143.00   1.00   10.00    --  113.00 -61.00 -90.00  104
 12  ω     38.00  99.00   1.00   10.00    --  113.00 -45.00 120.00   61
 13  ω     35.00 116.00   1.00   10.00    --  113.00-111.00  30.00   81
 14  ω     35.00 116.00   1.00   10.00    --  113.00-111.00-150.00   81
 15  ω     82.00 178.00   1.00   10.00    --  113.00  30.00  90.00   96
 16  ω     29.00 109.00   1.00   10.00    --  113.00 -94.00 -90.00   80
 17  ω     35.00  91.00   1.00   10.00    --  113.00 -30.00  60.00   56
 18  ω     38.00  99.00   1.00   10.00    --  113.00 -45.00  60.00   61
 19  ω     29.00 109.00   1.00   10.00    --  113.00 -94.00  90.00   80
 20  ω     35.00 116.00   1.00   10.00    --  113.00-111.00 -30.00   81
 21  ω     38.00  99.00   1.00   10.00    --  113.00 -45.00-120.00   61
 22  ω     35.00 116.00   1.00   10.00    --  113.00-111.00-120.00   81
 23  ω     29.00 109.00   1.00   10.00    --  113.00 -94.00 120.00   80
 24  ω     82.00 178.00   1.00   10.00    --  113.00  30.00-150.00   96
 25  ω     35.00 116.00   1.00   10.00    --  113.00-111.00 -60.00   81
 26  ω     82.00 178.00   1.00   10.00    --  113.00  30.00 150.00   96
 27  ω     39.00 143.00   1.00   10.00    --  113.00 -61.00 -60.00  104
 28  ω     35.00  91.00   1.00   10.00    --  113.00 -30.00 -90.00   56
 29  ω     29.00 109.00   1.00   10.00    --  113.00 -94.00   0.00   80
 30  ω     35.00  91.00   1.00   10.00    --  113.00 -30.00   0.00   56
 31  ω     52.00 178.00   1.00   10.00    --  113.00  15.00   0.00  126
 32  ω     31.00 149.00   1.00   10.00    --  113.00 -84.00  32.62  118
 33  ω   -115.00 -47.00   1.00    2.50    --  -40.89 -57.00 -90.00   68
;
_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      0.0238416000
_diffrn_orient_matrix_UB_12      -0.0864988000
_diffrn_orient_matrix_UB_13      0.1058297000
_diffrn_orient_matrix_UB_21      0.1857330000
_diffrn_orient_matrix_UB_22      -0.0137223000
_diffrn_orient_matrix_UB_23      -0.0249935000
_diffrn_orient_matrix_UB_31      0.0566070000
_diffrn_orient_matrix_UB_32      0.1482976000
_diffrn_orient_matrix_UB_33      0.0831139000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2949
_reflns_number_total             2953

_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 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.00336(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2953
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0174
_refine_ls_restrained_S_all      1.204
_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)+(0.0239P)²+0.9370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0439
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N1-H1A
 0.87 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.91667(2) 0.84897(2) 0.36631(2) 0.02063(7) Uani 1 1 d . . . . .
C1 C 0.4709(4) 0.1741(4) 0.3328(3) 0.0313(7) Uani 1 1 d . . . . .
H1 H 0.492501 0.076068 0.344662 0.038 Uiso 1 1 calc R . . . .
C2 C 0.5897(4) 0.2934(4) 0.3747(3) 0.0336(7) Uani 1 1 d . . . . .
H2 H 0.696089 0.279100 0.413078 0.040 Uiso 1 1 calc R . . . .
C3 C 0.5513(4) 0.4356(4) 0.3599(3) 0.0319(7) Uani 1 1 d . . . . .
H3 H 0.629883 0.520134 0.391716 0.038 Uiso 1 1 calc R . . . .
C4 C 0.3997(4) 0.4552(4) 0.2993(3) 0.0277(6) Uani 1 1 d . . . . .
H4 H 0.374173 0.552719 0.288875 0.033 Uiso 1 1 calc R . . . .
C5 C 0.2851(4) 0.3319(3) 0.2538(3) 0.0228(6) Uani 1 1 d . . . . .
C6 C 0.1265(4) 0.3379(3) 0.1782(3) 0.0241(6) Uani 1 1 d . . . . .
C7 C 0.0218(4) 0.4423(4) 0.2099(3) 0.0292(6) Uani 1 1 d . . . . .
H7 H 0.049789 0.510432 0.281476 0.035 Uiso 1 1 calc R . . . .
C8 C -0.1280(4) 0.4508(4) 0.1379(3) 0.0328(7) Uani 1 1 d . . . . .
H8 H -0.202627 0.522967 0.160078 0.039 Uiso 1 1 calc R . . . .
C9 C -0.1630(4) 0.3512(4) 0.0344(3) 0.0292(7) Uani 1 1 d . . . . .
C10 C -0.0579(4) 0.2452(4) -0.0014(3) 0.0295(6) Uani 1 1 d . . . . .
H10 H -0.084774 0.178885 -0.073980 0.035 Uiso 1 1 calc R . . . .
C11 C 0.0884(4) 0.2382(4) 0.0718(3) 0.0270(6) Uani 1 1 d . . . . .
H11 H 0.162758 0.165652 0.049874 0.032 Uiso 1 1 calc R . . . .
C12 C -0.4421(4) 0.2592(5) -0.0416(3) 0.0386(8) Uani 1 1 d . . . . .
Cl1 Cl 0.94539(10) 0.68312(9) 0.49668(7) 0.03250(17) Uani 1 1 d . . . . .
Cl2 Cl 0.63542(10) 0.83983(9) 0.39159(8) 0.03390(17) Uani 1 1 d . . . . .
Cl3 Cl 1.19780(10) 0.85053(10) 0.33829(8) 0.03763(18) Uani 1 1 d . . . . .
Cl4 Cl 0.88876(13) 1.01238(9) 0.23395(8) 0.03994(19) Uani 1 1 d . . . . .
F1 F -0.4828(3) 0.2390(4) 0.0655(2) 0.0718(9) Uani 1 1 d . . . . .
F2 F -0.4149(3) 0.1259(3) -0.0943(3) 0.0594(7) Uani 1 1 d . . . . .
F3 F -0.5744(3) 0.3002(4) -0.1008(3) 0.0633(7) Uani 1 1 d . . . . .
N1 N 0.3242(3) 0.1962(3) 0.2752(2) 0.0260(5) Uani 1 1 d D . . . .
O1 O -0.3109(3) 0.3641(3) -0.0394(2) 0.0399(6) Uani 1 1 d . . . . .
H1A H 0.250(4) 0.118(3) 0.258(4) 0.035(11) Uiso 1 1 d 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 2.2767(7) . ?
Au1 Cl2 2.2729(8) . ?
Au1 Cl3 2.2828(8) . ?
Au1 Cl4 2.2760(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.369(5) . ?
C1 N1 1.339(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(4) . ?
C5 C6 1.479(4) . ?
C5 N1 1.351(4) . ?
C6 C7 1.355(5) . ?
C6 C11 1.402(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.406(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(5) . ?
C9 C10 1.378(5) . ?
C9 O1 1.415(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(5) . ?
C11 H11 0.9500 . ?
C12 F1 1.324(5) . ?
C12 F2 1.322(5) . ?
C12 F3 1.317(5) . ?
C12 O1 1.337(5) . ?
N1 H1A 0.865(10) . ?

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 Cl3 89.86(3) . . ?
Cl2 Au1 Cl1 89.40(3) . . ?
Cl2 Au1 Cl3 178.22(3) . . ?
Cl2 Au1 Cl4 90.91(3) . . ?
Cl4 Au1 Cl1 179.22(3) . . ?
Cl4 Au1 Cl3 89.81(3) . . ?
C2 C1 H1 120.1 . . ?
N1 C1 H1 120.1 . . ?
N1 C1 C2 119.7(3) . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.6(3) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 124.2(3) . . ?
N1 C5 C4 117.9(3) . . ?
N1 C5 C6 117.8(3) . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 C11 120.4(3) . . ?
C11 C6 C5 119.5(3) . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 121.1 . . ?
C9 C8 C7 117.9(3) . . ?
C9 C8 H8 121.1 . . ?
C8 C9 C10 123.0(3) . . ?
C8 C9 O1 117.4(3) . . ?
C10 C9 O1 119.6(3) . . ?
C9 C10 H10 121.0 . . ?
C9 C10 C11 118.0(3) . . ?
C11 C10 H10 121.0 . . ?
C6 C11 H11 119.9 . . ?
C10 C11 C6 120.1(3) . . ?
C10 C11 H11 119.9 . . ?
F1 C12 O1 113.2(3) . . ?
F2 C12 F1 105.4(4) . . ?
F2 C12 O1 113.5(3) . . ?
F3 C12 F1 108.7(3) . . ?
F3 C12 F2 107.7(3) . . ?
F3 C12 O1 108.2(4) . . ?
C1 N1 C5 123.6(3) . . ?
C1 N1 H1A 115(3) . . ?
C5 N1 H1A 121(3) . . ?
C12 O1 C9 116.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -3.0(5) . . . . ?
C2 C1 N1 C5 0.8(5) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 C6 -174.1(3) . . . . ?
C3 C4 C5 N1 2.7(5) . . . . ?
C4 C5 C6 C7 -47.2(4) . . . . ?
C4 C5 C6 C11 130.8(3) . . . . ?
C4 C5 N1 C1 -3.4(5) . . . . ?
C5 C6 C7 C8 179.0(3) . . . . ?
C5 C6 C11 C10 -178.4(3) . . . . ?
C6 C5 N1 C1 173.7(3) . . . . ?
C6 C7 C8 C9 -0.7(5) . . . . ?
C7 C6 C11 C10 -0.4(5) . . . . ?
C7 C8 C9 C10 -0.3(5) . . . . ?
C7 C8 C9 O1 -177.8(3) . . . . ?
C8 C9 C10 C11 0.9(5) . . . . ?
C8 C9 O1 C12 -106.8(4) . . . . ?
C9 C10 C11 C6 -0.6(5) . . . . ?
C10 C9 O1 C12 75.6(4) . . . . ?
C11 C6 C7 C8 1.0(5) . . . . ?
F1 C12 O1 C9 50.9(5) . . . . ?
F2 C12 O1 C9 -69.1(4) . . . . ?
F3 C12 O1 C9 171.4(3) . . . . ?
N1 C1 C2 C3 2.4(5) . . . . ?
N1 C5 C6 C7 135.9(3) . . . . ?
N1 C5 C6 C11 -46.1(4) . . . . ?
O1 C9 C10 C11 178.4(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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.470
_oxdiff_exptl_absorpt_empirical_full_min 0.812
####################################################################### 
# 
# 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-CF3-ppy)AuCl3
_database_code_depnum_ccdc_archive 'CCDC 1869501'
_audit_update_record             
;
2018-09-24 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H8 Au Cl3 F3 N'
_chemical_formula_sum            'C12 H8 Au Cl3 F3 N'
_chemical_formula_weight         526.51
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.5835(2)
_cell_length_b                   9.1319(2)
_cell_length_c                   17.6224(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.788(3)
_cell_angle_gamma                90
_cell_volume                     1497.79(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13068
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      32.5190
_cell_measurement_theta_min      2.6770
_shelx_estimated_absorpt_T_max   0.455
_shelx_estimated_absorpt_T_min   0.271
_exptl_absorpt_coefficient_mu    10.376
_exptl_absorpt_correction_T_max  0.475
_exptl_absorpt_correction_T_min  0.339
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.13a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0518
0 0 1 0.0700
0 3 -4 0.0608
0 0 -1 0.0477
-1 0 1 0.0470
1 0 -1 0.0470
0 -1 1 0.0498
0 -1 -1 0.0748

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09

_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35634
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.380
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00   4.40   0.80   30.00    --  -19.29 -38.00-180.00  123
  2  ω    -25.00  21.40   0.80   30.00    --  -19.29 -99.00 -30.00   58
  3  ω   -108.00 -36.00   0.80   30.00    --  -19.29-178.00   0.00   90
  4  ω    -95.00  13.00   0.80   30.00    --  -19.29 -77.00-150.00  135
  5  ω    -91.00   9.00   0.80   30.00    --  -19.29 -57.00 -90.00  125
  6  ω    -44.00  54.40   0.80   30.00    --  -19.29  38.00-120.00  123
  7  ω     32.00 106.40   0.80   30.00    --   20.07-178.00 120.00   93
  8  ω    -87.00  -9.40   0.80   30.00    --  -19.29 144.00-113.61   97
  9  ω    -95.00 -61.40   0.80   30.00    --  -19.29 153.00  84.68   42
 10  ω    -94.00   4.40   0.80   30.00    --  -19.29 -38.00  60.00  123
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0146140000
_diffrn_orient_matrix_UB_12      0.0748258000
_diffrn_orient_matrix_UB_13      -0.0094772000
_diffrn_orient_matrix_UB_21      0.0058847000
_diffrn_orient_matrix_UB_22      -0.0137144000
_diffrn_orient_matrix_UB_23      -0.0387359000
_diffrn_orient_matrix_UB_31      -0.0745494000
_diffrn_orient_matrix_UB_32      -0.0157147000
_diffrn_orient_matrix_UB_33      -0.0113130000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3944
_reflns_number_total             4560

_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 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4560
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0211
_refine_ls_restrained_S_all      1.119
_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)+(0.0183P)²+1.2801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0460
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C12-F1A \\sim C12-F1B \\sim C12-F2A \\sim C12-F2B \\sim C12-F3A \\sim C12-F3B
 with sigma of 0.005
 F1A-F2A \\sim F2A-F3A \\sim F3A-F1A \\sim F1B-F2B \\sim F2B-F3B \\sim F3B-F1B
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
F1A \\sim F2A \\sim F3A: within 3A with sigma of 0.005 and sigma for terminal
atoms of 0.01
F1B \\sim F2B \\sim F3B: within 3A with sigma of 0.005 and sigma for terminal
atoms of 0.01
4. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.29535(2) 0.90964(2) 0.45543(2) 0.02411(4) Uani 1 1 d . . . . .
C1 C 0.2492(3) 1.2116(4) 0.49700(19) 0.0324(7) Uani 1 1 d . . . . .
H1 H 0.303012 1.178664 0.546499 0.039 Uiso 1 1 calc R . . . .
C2 C 0.2143(3) 1.3572(4) 0.4867(2) 0.0389(8) Uani 1 1 d . . . . .
H2 H 0.243185 1.424484 0.528573 0.047 Uiso 1 1 calc R . . . .
C3 C 0.1371(4) 1.4040(4) 0.4152(3) 0.0446(9) Uani 1 1 d . . . . .
H3 H 0.114494 1.504878 0.406617 0.054 Uiso 1 1 calc R . . . .
C4 C 0.0922(3) 1.3038(4) 0.3552(2) 0.0404(8) Uani 1 1 d . . . . .
H4 H 0.037212 1.335348 0.305693 0.048 Uiso 1 1 calc R . . . .
C5 C 0.1280(3) 1.1567(3) 0.36795(18) 0.0301(6) Uani 1 1 d . . . . .
C6 C 0.0750(3) 1.0439(4) 0.30744(18) 0.0299(6) Uani 1 1 d . . . . .
C7 C -0.0049(3) 0.9274(3) 0.32521(18) 0.0291(6) Uani 1 1 d . . . . .
H7 H -0.020329 0.917062 0.376225 0.035 Uiso 1 1 calc R . . . .
C8 C -0.0621(3) 0.8255(3) 0.26675(18) 0.0297(6) Uani 1 1 d . . . . .
C9 C -0.0394(4) 0.8388(4) 0.1926(2) 0.0394(8) Uani 1 1 d . . . . .
H9 H -0.077744 0.768299 0.153622 0.047 Uiso 1 1 calc R . . . .
C10 C 0.0394(4) 0.9553(4) 0.1757(2) 0.0462(9) Uani 1 1 d . . . . .
H10 H 0.055679 0.964832 0.124836 0.055 Uiso 1 1 calc R . . . .
C11 C 0.0951(4) 1.0588(4) 0.2325(2) 0.0412(8) Uani 1 1 d . . . . .
H11 H 0.147182 1.140197 0.219938 0.049 Uiso 1 1 calc R . . . .
C12 C -0.1534(3) 0.7049(3) 0.28488(15) 0.0391(8) Uani 1 1 d D . . . .
Cl1 Cl 0.15136(9) 0.85427(11) 0.53691(5) 0.04202(19) Uani 1 1 d . . . . .
Cl2 Cl 0.39655(8) 0.68541(8) 0.47553(5) 0.03610(17) Uani 1 1 d . . . . .
Cl3 Cl 0.44036(8) 0.96954(9) 0.37470(5) 0.03577(17) Uani 1 1 d . . . . .
F1A F -0.1953(12) 0.6031(9) 0.2311(4) 0.079(2) Uani 0.492(16) 1 d D U P A 1
F1B F -0.1230(11) 0.5802(5) 0.2521(5) 0.060(2) Uani 0.508(16) 1 d D U P A 2
F2A F -0.2760(6) 0.7575(7) 0.2991(6) 0.062(2) Uani 0.492(16) 1 d D U P A 1
F2B F -0.2910(4) 0.7269(8) 0.2573(7) 0.080(3) Uani 0.508(16) 1 d D U P A 2
F3A F -0.0924(7) 0.6349(10) 0.3504(4) 0.061(2) Uani 0.492(16) 1 d D U P A 1
F3B F -0.1319(11) 0.6744(8) 0.3600(2) 0.058(2) Uani 0.508(16) 1 d D U P A 2
N1 N 0.2089(2) 1.1148(3) 0.43850(15) 0.0272(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl1 2.2730(8) . ?
Au1 Cl2 2.2572(8) . ?
Au1 Cl3 2.2796(7) . ?
Au1 N1 2.041(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.372(5) . ?
C1 N1 1.343(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.369(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(4) . ?
C5 C6 1.482(4) . ?
C5 N1 1.354(4) . ?
C6 C7 1.389(4) . ?
C6 C11 1.387(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.400(4) . ?
C8 C9 1.380(4) . ?
C8 C12 1.487(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(5) . ?
C11 H11 0.9500 . ?
C12 F1A 1.320(3) . ?
C12 F1B 1.340(3) . ?
C12 F2A 1.347(3) . ?
C12 F2B 1.308(3) . ?
C12 F3A 1.328(4) . ?
C12 F3B 1.319(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
Cl1 Au1 Cl3 178.91(3) . . ?
Cl2 Au1 Cl1 90.11(3) . . ?
Cl2 Au1 Cl3 90.72(3) . . ?
N1 Au1 Cl1 90.59(7) . . ?
N1 Au1 Cl2 178.51(7) . . ?
N1 Au1 Cl3 88.57(7) . . ?
C2 C1 H1 119.4 . . ?
N1 C1 H1 119.4 . . ?
N1 C1 C2 121.3(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 121.7(3) . . ?
N1 C5 C4 119.1(3) . . ?
N1 C5 C6 119.2(3) . . ?
C7 C6 C5 118.9(3) . . ?
C11 C6 C5 121.0(3) . . ?
C11 C6 C7 119.9(3) . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 118.9(3) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 C12 118.8(3) . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 C12 120.2(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C6 C11 C10 120.2(3) . . ?
C6 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
F1A C12 C8 117.4(4) . . ?
F1A C12 F2A 104.8(3) . . ?
F1A C12 F3A 106.3(3) . . ?
F1B C12 C8 109.7(4) . . ?
F2A C12 C8 111.1(4) . . ?
F2B C12 C8 113.5(4) . . ?
F2B C12 F1B 105.9(3) . . ?
F2B C12 F3B 107.9(3) . . ?
F3A C12 C8 112.6(4) . . ?
F3A C12 F2A 103.5(3) . . ?
F3B C12 C8 114.4(4) . . ?
F3B C12 F1B 104.8(3) . . ?
C1 N1 Au1 117.3(2) . . ?
C1 N1 C5 121.1(3) . . ?
C5 N1 Au1 121.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 1.8(5) . . . . ?
C2 C1 N1 Au1 170.0(2) . . . . ?
C2 C1 N1 C5 -2.3(4) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C3 C4 C5 C6 176.1(3) . . . . ?
C3 C4 C5 N1 -1.4(5) . . . . ?
C4 C5 C6 C7 -122.0(3) . . . . ?
C4 C5 C6 C11 53.4(4) . . . . ?
C4 C5 N1 Au1 -169.0(2) . . . . ?
C4 C5 N1 C1 3.1(4) . . . . ?
C5 C6 C7 C8 176.3(3) . . . . ?
C5 C6 C11 C10 -177.2(3) . . . . ?
C6 C5 N1 Au1 13.5(4) . . . . ?
C6 C5 N1 C1 -174.5(3) . . . . ?
C6 C7 C8 C9 0.5(5) . . . . ?
C6 C7 C8 C12 -177.1(3) . . . . ?
C7 C6 C11 C10 -1.9(5) . . . . ?
C7 C8 C9 C10 -0.8(5) . . . . ?
C7 C8 C12 F1A -174.1(7) . . . . ?
C7 C8 C12 F1B -140.1(5) . . . . ?
C7 C8 C12 F2A 65.4(6) . . . . ?
C7 C8 C12 F2B 101.7(7) . . . . ?
C7 C8 C12 F3A -50.1(6) . . . . ?
C7 C8 C12 F3B -22.7(6) . . . . ?
C8 C9 C10 C11 -0.2(6) . . . . ?
C9 C8 C12 F1A 8.3(7) . . . . ?
C9 C8 C12 F1B 42.3(6) . . . . ?
C9 C8 C12 F2A -112.2(6) . . . . ?
C9 C8 C12 F2B -75.9(7) . . . . ?
C9 C8 C12 F3A 132.3(6) . . . . ?
C9 C8 C12 F3B 159.7(6) . . . . ?
C9 C10 C11 C6 1.6(6) . . . . ?
C11 C6 C7 C8 0.9(4) . . . . ?
C12 C8 C9 C10 176.8(3) . . . . ?
N1 C1 C2 C3 -0.2(5) . . . . ?
N1 C5 C6 C7 55.5(4) . . . . ?
N1 C5 C6 C11 -129.1(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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.210
_oxdiff_exptl_absorpt_empirical_full_min 0.858
####################################################################### 
# 
# 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_(bpy)AuCl3
_database_code_depnum_ccdc_archive 'CCDC 1869503'
_audit_update_record             
;
2018-09-24 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-09-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H9 Au Cl3 N O'
_chemical_formula_sum            'C12 H9 Au Cl3 N O'
_chemical_formula_weight         486.52
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   22.5415(11)
_cell_length_b                   7.6492(3)
_cell_length_c                   16.1518(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.509(5)
_cell_angle_gamma                90
_cell_volume                     2772.1(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8398
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      32.4900
_cell_measurement_theta_min      2.8930
_shelx_estimated_absorpt_T_max   0.730
_shelx_estimated_absorpt_T_min   0.115
_exptl_absorpt_coefficient_mu    11.177
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_correction_T_min  0.117
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.13a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1808
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0167
1 0 -1 0.0483
-3 -2 6 0.1070
0 -1 0 0.1803
0 1 0 0.1623
2 0 1 0.0270
0 0 -1 0.0540
0 0 1 0.0440
-1 0 0 0.0167

_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03

_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21616
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.503
_diffrn_reflns_theta_min         2.534
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  17.00   1.00   40.00    --  -19.65 -99.00-120.00   42
  2  ω    -45.00  54.00   1.00   40.00    --  -19.65  57.00-150.00   99
  3  ω    -69.00 110.00   1.00   40.00    --   20.59   0.00-180.00  179
  4  ω    -53.00  27.00   1.00   40.00    --  -19.65  77.00  60.00   80
  5  ω     24.00  87.00   1.00   40.00    --   20.59  38.00 -60.00   63
  6  ω    -24.00   2.00   1.00   40.00    --   20.59 -99.00  60.00   26
  7  ω    -25.00  22.00   1.00   40.00    --  -19.65 -99.00 150.00   47
  8  ω   -108.00 -86.00   1.00   40.00    --  -19.65 178.00-120.00   22
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0296564000
_diffrn_orient_matrix_UB_12      0.0321211000
_diffrn_orient_matrix_UB_13      -0.0022928000
_diffrn_orient_matrix_UB_21      0.0089007000
_diffrn_orient_matrix_UB_22      0.0638919000
_diffrn_orient_matrix_UB_23      0.0305188000
_diffrn_orient_matrix_UB_31      0.0064252000
_diffrn_orient_matrix_UB_32      0.0589476000
_diffrn_orient_matrix_UB_33      -0.0317894000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3760
_reflns_number_total             4218

_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 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_refine_diff_density_max         0.779
_refine_diff_density_min         -1.562
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         4218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0220
_refine_ls_restrained_S_all      1.093
_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)+(0.0227P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0521
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.42170(2) 0.34577(2) 0.05704(2) 0.01595(4) Uani 1 1 d . . . . .
C1 C 0.43570(14) 0.7075(4) 0.11216(19) 0.0224(6) Uani 1 1 d . . . . .
H1 H 0.448640 0.718188 0.058117 0.027 Uiso 1 1 calc R . . . .
C2 C 0.43815(15) 0.8516(3) 0.1641(2) 0.0223(7) Uani 1 1 d . . . . .
H2 H 0.452480 0.960463 0.145925 0.027 Uiso 1 1 calc R . . . .
C3 C 0.41961(16) 0.8353(4) 0.2423(2) 0.0232(7) Uani 1 1 d . . . . .
H3 H 0.422108 0.932073 0.279330 0.028 Uiso 1 1 calc R . . . .
C4 C 0.39713(15) 0.6761(4) 0.26684(19) 0.0196(6) Uani 1 1 d . . . . .
H4 H 0.383604 0.663706 0.320454 0.023 Uiso 1 1 calc R . . . .
C5 C 0.39467(13) 0.5357(4) 0.21237(17) 0.0169(5) Uani 1 1 d . . . . .
C6 C 0.37415(14) 0.3581(3) 0.23805(18) 0.0177(6) Uani 1 1 d . . . . .
C7 C 0.32644(15) 0.3453(3) 0.29503(18) 0.0193(6) Uani 1 1 d . . . . .
C8 C 0.28005(14) 0.4648(4) 0.29338(19) 0.0242(6) Uani 1 1 d . . . . .
H8 H 0.280491 0.565934 0.259275 0.029 Uiso 1 1 calc R . . . .
C9 C 0.23305(15) 0.4374(5) 0.3412(2) 0.0297(7) Uani 1 1 d . . . . .
H9 H 0.200959 0.518283 0.339257 0.036 Uiso 1 1 calc R . . . .
C10 C 0.23313(16) 0.2910(5) 0.3922(2) 0.0303(7) Uani 1 1 d . . . . .
H10 H 0.200877 0.271452 0.424823 0.036 Uiso 1 1 calc R . . . .
C11 C 0.27984(17) 0.1737(4) 0.3955(2) 0.0294(8) Uani 1 1 d . . . . .
H11 H 0.279874 0.074638 0.431036 0.035 Uiso 1 1 calc R . . . .
C12 C 0.32651(15) 0.1998(4) 0.34749(18) 0.0232(6) Uani 1 1 d . . . . .
H12 H 0.358647 0.118980 0.350037 0.028 Uiso 1 1 calc R . . . .
Cl1 Cl 0.52189(4) 0.33697(11) 0.09731(6) 0.03062(19) Uani 1 1 d . . . . .
Cl2 Cl 0.42980(4) 0.11913(10) -0.03127(5) 0.02627(17) Uani 1 1 d . . . . .
Cl3 Cl 0.32261(5) 0.36367(12) 0.01791(8) 0.0444(3) Uani 1 1 d . . . . .
N1 N 0.41541(11) 0.5528(3) 0.13663(14) 0.0178(5) Uani 1 1 d . . . . .
O1 O 0.39736(11) 0.2279(3) 0.21201(14) 0.0284(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl1 2.2904(9) . ?
Au1 Cl2 2.2634(7) . ?
Au1 Cl3 2.2663(10) . ?
Au1 N1 2.053(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(4) . ?
C1 N1 1.341(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(4) . ?
C5 C6 1.506(4) . ?
C5 N1 1.357(3) . ?
C6 C7 1.484(4) . ?
C6 O1 1.218(3) . ?
C7 C8 1.387(4) . ?
C7 C12 1.399(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(5) . ?
C12 H12 0.9500 . ?

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
Cl2 Au1 Cl1 91.12(3) . . ?
Cl2 Au1 Cl3 90.43(3) . . ?
Cl3 Au1 Cl1 178.20(3) . . ?
N1 Au1 Cl1 88.31(7) . . ?
N1 Au1 Cl2 179.22(7) . . ?
N1 Au1 Cl3 90.14(8) . . ?
C2 C1 H1 119.4 . . ?
N1 C1 H1 119.4 . . ?
N1 C1 C2 121.3(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.5(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 121.2(2) . . ?
N1 C5 C4 120.1(3) . . ?
N1 C5 C6 118.5(2) . . ?
C7 C6 C5 119.3(2) . . ?
O1 C6 C5 119.3(3) . . ?
O1 C6 C7 121.4(2) . . ?
C8 C7 C6 122.3(3) . . ?
C8 C7 C12 119.6(3) . . ?
C12 C7 C6 118.0(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 119.9(3) . . ?
C11 C12 H12 120.0 . . ?
C1 N1 Au1 116.72(19) . . ?
C1 N1 C5 120.5(2) . . ?
C5 N1 Au1 122.71(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -1.9(5) . . . . ?
C2 C1 N1 Au1 -174.5(2) . . . . ?
C2 C1 N1 C5 2.4(5) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C3 C4 C5 C6 176.3(3) . . . . ?
C3 C4 C5 N1 1.6(5) . . . . ?
C4 C5 C6 C7 35.1(4) . . . . ?
C4 C5 C6 O1 -144.4(3) . . . . ?
C4 C5 N1 Au1 173.4(2) . . . . ?
C4 C5 N1 C1 -3.3(4) . . . . ?
C5 C6 C7 C8 34.0(4) . . . . ?
C5 C6 C7 C12 -150.8(3) . . . . ?
C6 C5 N1 Au1 -1.4(4) . . . . ?
C6 C5 N1 C1 -178.1(3) . . . . ?
C6 C7 C8 C9 172.9(3) . . . . ?
C6 C7 C12 C11 -173.6(3) . . . . ?
C7 C8 C9 C10 1.2(5) . . . . ?
C8 C7 C12 C11 1.6(5) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C9 C10 C11 C12 -0.8(5) . . . . ?
C10 C11 C12 C7 -0.2(5) . . . . ?
C12 C7 C8 C9 -2.1(5) . . . . ?
N1 C1 C2 C3 0.2(5) . . . . ?
N1 C5 C6 C7 -150.1(3) . . . . ?
N1 C5 C6 O1 30.4(4) . . . . ?
O1 C6 C7 C8 -146.5(3) . . . . ?
O1 C6 C7 C12 28.7(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 1.351
_oxdiff_exptl_absorpt_empirical_full_min 0.748
####################################################################### 
# 
# 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-OCF3-ppy)AuCl3
_database_code_depnum_ccdc_archive 'CCDC 1869504'
_audit_update_record             
;
2018-09-24 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H8 Au Cl3 F3 N O'
_chemical_formula_sum            'C12 H8 Au Cl3 F3 N O'
_chemical_formula_weight         542.51
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.32835(10)
_cell_length_b                   8.52721(13)
_cell_length_c                   11.14154(18)
_cell_angle_alpha                80.8251(13)
_cell_angle_beta                 83.4322(12)
_cell_angle_gamma                75.5789(12)
_cell_volume                     754.20(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28102
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      32.6170
_cell_measurement_theta_min      2.5220
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.245
_exptl_absorpt_coefficient_mu    10.311
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.13a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             504
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.0078
1 0 1 0.0158
3 -1 -5 0.0863
-2 -5 -4 0.0771
3 5 2 0.0528
-2 -5 0 0.0948
-1 0 0 0.0434

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02

_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0095
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            28033
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.489
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  98.00   0.80   15.00    --   19.62  77.00-180.00  140
  2  ω    -10.00  94.00   0.80   15.00    --   19.62  57.00 120.00  130
  3  ω    -10.00  94.00   0.80   15.00    --   19.62  57.00   0.00  130
  4  ω     35.00 109.40   0.80   15.00    --   19.62 178.00-120.00   93
  5  ω    -14.00  98.00   0.80   15.00    --   19.62  77.00 -90.00  140
  6  ω    -20.00  61.60   0.80   15.00    --   19.62 -99.00 -30.00  102
  7  ω    -57.00  45.40   0.80   15.00    --   19.62 -37.00-180.00  128
  8  ω    -50.00  54.00   0.80   15.00    --  -20.24  57.00  60.00  130
  9  ω    -80.00 -27.20   0.80   15.00    --  -20.24 130.00 141.86   66
 10  ω    -70.00 108.40   0.80   15.00    --   19.62   0.00-180.00  223
 11  ω    -70.00 108.40   0.80   15.00    --   19.62   0.00-150.00  223
 12  ω    -20.00  61.60   0.80   15.00    --   19.62 -99.00   0.00  102
 13  ω    -96.00   5.60   0.80   15.00    --  -20.24 -37.00  60.00  127
 14  ω    -97.00 -41.00   0.80   15.00    --  -20.24 155.00-138.00   70
 15  ω    -79.00 -24.60   0.80   15.00    --  -20.24 127.00-179.66   68
 16  ω    -82.00 -27.60   0.80   15.00    --  -20.24 132.00  20.17   68
 17  ω    -70.00  41.20   0.80   15.00    --   19.62   0.00-120.00  139
;
_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      0.0002643000
_diffrn_orient_matrix_UB_12      -0.0194030000
_diffrn_orient_matrix_UB_13      -0.0596171000
_diffrn_orient_matrix_UB_21      0.0429457000
_diffrn_orient_matrix_UB_22      0.0617269000
_diffrn_orient_matrix_UB_23      -0.0238792000
_diffrn_orient_matrix_UB_31      0.0770460000
_diffrn_orient_matrix_UB_32      -0.0576987000
_diffrn_orient_matrix_UB_33      0.0077313000
_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                3019
_reflns_number_total             3091

_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 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3091
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0103
_refine_ls_R_factor_gt           0.0098
_refine_ls_restrained_S_all      1.085
_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)+(0.0112P)²+0.3752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0239
_refine_ls_wR_factor_ref         0.0241
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.16991(2) 0.44638(2) 0.33482(2) 0.02385(3) Uani 1 1 d . . . . .
C1 C 0.2261(3) 0.1283(3) 0.49249(18) 0.0338(4) Uani 1 1 d . . . . .
H1 H 0.171866 0.194080 0.553277 0.041 Uiso 1 1 calc R . . . .
C2 C 0.2834(3) -0.0368(3) 0.5246(2) 0.0386(5) Uani 1 1 d . . . . .
H2 H 0.268677 -0.085131 0.606784 0.046 Uiso 1 1 calc R . . . .
C3 C 0.3621(3) -0.1312(3) 0.4367(2) 0.0388(5) Uani 1 1 d . . . . .
H3 H 0.402672 -0.245671 0.457475 0.047 Uiso 1 1 calc R . . . .
C4 C 0.3818(3) -0.0587(2) 0.31796(19) 0.0330(4) Uani 1 1 d . . . . .
H4 H 0.437871 -0.123077 0.256823 0.040 Uiso 1 1 calc R . . . .
C5 C 0.3203(2) 0.1074(2) 0.28762(17) 0.0244(4) Uani 1 1 d . . . . .
C6 C 0.3243(2) 0.1892(2) 0.15946(16) 0.0243(4) Uani 1 1 d . . . . .
C7 C 0.4727(2) 0.1947(2) 0.08932(17) 0.0272(4) Uani 1 1 d . . . . .
C8 C 0.4744(3) 0.2682(3) -0.03025(18) 0.0334(4) Uani 1 1 d . . . . .
H8 H 0.576621 0.273498 -0.076315 0.040 Uiso 1 1 calc R . . . .
C9 C 0.3244(3) 0.3342(3) -0.08213(18) 0.0337(4) Uani 1 1 d . . . . .
H9 H 0.324142 0.384481 -0.164602 0.040 Uiso 1 1 calc R . . . .
C10 C 0.1763(3) 0.3278(3) -0.01584(19) 0.0340(4) Uani 1 1 d . . . . .
H10 H 0.074264 0.371266 -0.052722 0.041 Uiso 1 1 calc R . . . .
C11 C 0.1763(2) 0.2577(2) 0.10496(18) 0.0302(4) Uani 1 1 d . . . . .
H11 H 0.073484 0.256295 0.151381 0.036 Uiso 1 1 calc R . . . .
C12 C 0.7657(2) 0.1327(2) 0.10037(19) 0.0323(4) Uani 1 1 d . . . . .
Cl1 Cl 0.44154(6) 0.45875(6) 0.32052(5) 0.03525(11) Uani 1 1 d . . . . .
Cl2 Cl 0.09150(7) 0.71836(6) 0.27698(5) 0.03907(12) Uani 1 1 d . . . . .
Cl3 Cl -0.10128(6) 0.42938(7) 0.36210(5) 0.03882(12) Uani 1 1 d . . . . .
F1 F 0.87329(15) 0.05813(17) 0.18182(13) 0.0471(3) Uani 1 1 d . . . . .
F2 F 0.77858(17) 0.28577(16) 0.07272(15) 0.0556(4) Uani 1 1 d . . . . .
F3 F 0.80926(18) 0.06367(18) 0.00054(13) 0.0558(4) Uani 1 1 d . . . . .
N1 N 0.24520(18) 0.19862(18) 0.37650(14) 0.0238(3) Uani 1 1 d . . . . .
O1 O 0.61579(17) 0.1199(2) 0.15099(13) 0.0386(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 Cl1 2.2771(5) . ?
Au1 Cl2 2.2552(5) . ?
Au1 Cl3 2.2817(5) . ?
Au1 N1 2.0411(15) . ?
C1 H1 0.9500 . ?
C1 C2 1.371(3) . ?
C1 N1 1.345(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(3) . ?
C5 C6 1.486(3) . ?
C5 N1 1.356(2) . ?
C6 C7 1.391(3) . ?
C6 C11 1.389(3) . ?
C7 C8 1.379(3) . ?
C7 O1 1.403(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.372(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(3) . ?
C11 H11 0.9500 . ?
C12 F1 1.323(2) . ?
C12 F2 1.321(2) . ?
C12 F3 1.314(2) . ?
C12 O1 1.333(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Au1 Cl3 176.380(18) . . ?
Cl2 Au1 Cl1 90.73(2) . . ?
Cl2 Au1 Cl3 90.75(2) . . ?
N1 Au1 Cl1 88.54(4) . . ?
N1 Au1 Cl2 176.57(4) . . ?
N1 Au1 Cl3 90.18(4) . . ?
C2 C1 H1 119.4 . . ?
N1 C1 H1 119.4 . . ?
N1 C1 C2 121.18(19) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.21(19) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.47(19) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.18(19) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 122.34(17) . . ?
N1 C5 C4 119.25(17) . . ?
N1 C5 C6 118.30(16) . . ?
C7 C6 C5 122.22(16) . . ?
C11 C6 C5 119.69(16) . . ?
C11 C6 C7 118.05(17) . . ?
C6 C7 O1 114.14(16) . . ?
C8 C7 C6 121.54(18) . . ?
C8 C7 O1 124.31(17) . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 118.90(18) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.82(19) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.64(18) . . ?
C11 C10 H10 120.2 . . ?
C6 C11 H11 119.5 . . ?
C10 C11 C6 121.01(18) . . ?
C10 C11 H11 119.5 . . ?
F1 C12 O1 106.78(16) . . ?
F2 C12 F1 107.99(17) . . ?
F2 C12 O1 112.91(17) . . ?
F3 C12 F1 108.37(17) . . ?
F3 C12 F2 107.22(18) . . ?
F3 C12 O1 113.38(18) . . ?
C1 N1 Au1 119.75(13) . . ?
C1 N1 C5 120.68(16) . . ?
C5 N1 Au1 119.51(12) . . ?
C12 O1 C7 120.74(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C1 N1 Au1 -176.48(16) . . . . ?
C2 C1 N1 C5 0.8(3) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C3 C4 C5 C6 -174.22(19) . . . . ?
C3 C4 C5 N1 2.0(3) . . . . ?
C4 C5 C6 C7 -64.1(3) . . . . ?
C4 C5 C6 C11 113.5(2) . . . . ?
C4 C5 N1 Au1 175.34(14) . . . . ?
C4 C5 N1 C1 -1.9(3) . . . . ?
C5 C6 C7 C8 178.68(18) . . . . ?
C5 C6 C7 O1 -1.3(3) . . . . ?
C5 C6 C11 C10 -176.95(18) . . . . ?
C6 C5 N1 Au1 -8.2(2) . . . . ?
C6 C5 N1 C1 174.51(17) . . . . ?
C6 C7 C8 C9 -1.7(3) . . . . ?
C6 C7 O1 C12 -171.96(18) . . . . ?
C7 C6 C11 C10 0.7(3) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C8 C7 O1 C12 8.1(3) . . . . ?
C8 C9 C10 C11 1.3(3) . . . . ?
C9 C10 C11 C6 -1.9(3) . . . . ?
C11 C6 C7 C8 1.1(3) . . . . ?
C11 C6 C7 O1 -178.82(17) . . . . ?
F1 C12 O1 C7 176.71(17) . . . . ?
F2 C12 O1 C7 58.2(3) . . . . ?
F3 C12 O1 C7 -64.0(2) . . . . ?
N1 C1 C2 C3 0.3(3) . . . . ?
N1 C5 C6 C7 119.6(2) . . . . ?
N1 C5 C6 C11 -62.8(2) . . . . ?
O1 C7 C8 C9 178.28(19) . . . . ?

_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.417
_oxdiff_exptl_absorpt_empirical_full_min 0.765
