#------------------------------------------------------------------------------
#$Date: 2019-11-23 23:20:01 +0200 (Sat, 23 Nov 2019) $
#$Revision: 235561 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/64/7236468.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7236468
loop_
_publ_author_name
'von Arx, Tobias'
'Szentkuti, Alexander'
'Zehnder, Thomas N.'
'Blacque, Olivier'
'Venkatesan, Koushik'
_publ_section_title
;
 Stable N-heterocyclic carbene (NHC) cyclometalated (C^C) gold(iii)
 complexes as blue--blue green phosphorescence emitters
;
_journal_issue                   15
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3765
_journal_paper_doi               10.1039/C6TC05551F
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C26 H17 Au F2 N2, 0.5(C6 H14)'
_chemical_formula_sum            'C29 H24 Au F2 N2'
_chemical_formula_weight         635.47
_chemical_name_systematic
'(1-methyl-3-phenyl-2,3-dihydro-1H-imidazole)-bis(4-fluorophenylethynyl)-gold(iii) hexane solvate 2:1'
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-08-04
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-12-14 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.884(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6163(2)
_cell_length_b                   6.87229(10)
_cell_length_c                   15.3236(3)
_cell_measurement_reflns_used    14320
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      76.5
_cell_measurement_theta_min      3.1
_cell_volume                     1232.86(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      183(1)
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -44.00   26.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7615   37.0000  -30.0000 70

#__ type_ start__ end____ width___ exp.time_
  2 omega  -89.00  -42.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7615  125.0000   60.0000 47

#__ type_ start__ end____ width___ exp.time_
  3 omega -112.00  -11.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7615  -57.0000  -60.0000 101

#__ type_ start__ end____ width___ exp.time_
  4 omega   -6.00   35.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7615   37.0000   90.0000 41

#__ type_ start__ end____ width___ exp.time_
  5 omega  -30.00   -3.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7615  125.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega  -47.00  -19.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7615   37.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
  7 omega   34.00  115.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7615   57.0000  150.0000 81

#__ type_ start__ end____ width___ exp.time_
  8 omega   36.00   83.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7615  -99.0000  -60.0000 47

#__ type_ start__ end____ width___ exp.time_
  9 omega  138.00  177.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  -90.0000 39

#__ type_ start__ end____ width___ exp.time_
 10 omega   36.00   90.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -120.0000 54

#__ type_ start__ end____ width___ exp.time_
 11 omega   83.00  109.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   36.00   76.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000   90.0000 40

#__ type_ start__ end____ width___ exp.time_
 13 omega   83.00  177.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
 14 omega   78.00  109.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000  -30.0000 31

#__ type_ start__ end____ width___ exp.time_
 15 omega  142.00  176.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  111.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
 16 omega   65.00  103.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000   90.0000 38

#__ type_ start__ end____ width___ exp.time_
 17 omega   53.00   80.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 18 omega   51.00   78.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 19 omega   83.00  109.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   86.00  116.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
 21 omega  130.00  156.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 22 omega   83.00  160.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000   90.0000 77

#__ type_ start__ end____ width___ exp.time_
 23 omega  119.00  170.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000   30.0000 51

#__ type_ start__ end____ width___ exp.time_
 24 omega   38.00   64.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   68.00  113.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  150.0000 45

#__ type_ start__ end____ width___ exp.time_
 26 omega   87.00  136.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000    0.0000 49

#__ type_ start__ end____ width___ exp.time_
 27 omega   99.00  144.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   34.0000  -36.0000 45

#__ type_ start__ end____ width___ exp.time_
 28 omega   29.00   82.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
 29 omega   64.00   90.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 30 omega   90.00  162.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000  -90.0000 72

#__ type_ start__ end____ width___ exp.time_
 31 omega   85.00  174.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  120.0000 89

#__ type_ start__ end____ width___ exp.time_
 32 omega   43.00   88.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
 33 omega  117.00  169.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
 34 omega   48.00   78.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -60.0000 30

#__ type_ start__ end____ width___ exp.time_
 35 omega   49.00   97.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000 -150.0000 48

#__ type_ start__ end____ width___ exp.time_
 36 omega   58.00   89.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000 -180.0000 31

#__ type_ start__ end____ width___ exp.time_
 37 omega   94.00  121.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 38 omega  143.00  176.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -150.0000 33

#__ type_ start__ end____ width___ exp.time_
 39 omega   43.00   68.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 40 omega   96.00  122.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 41 omega   30.00   67.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
 42 omega   44.00   70.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 43 omega   56.00   82.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 44 omega   86.00  167.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000 -150.0000 81

#__ type_ start__ end____ width___ exp.time_
 45 omega -115.00  -11.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7615  -57.0000 -120.0000 104

#__ type_ start__ end____ width___ exp.time_
 46 omega  -49.00   35.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7615   37.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
 47 omega  -96.00   -2.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7615  125.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
 48 omega -119.00   -7.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7615  -77.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
 49 omega  -49.00   35.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7615   37.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
 50 omega    7.00  119.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7615   77.0000  150.0000 112

#__ type_ start__ end____ width___ exp.time_
 51 omega    4.00   33.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7615   88.0000  112.9352 29

#__ type_ start__ end____ width___ exp.time_
 52 omega   23.00   98.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7615 -125.0000  -60.0000 75

#__ type_ start__ end____ width___ exp.time_
 53 omega   11.00  115.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7615   57.0000   60.0000 104

#__ type_ start__ end____ width___ exp.time_
 54 omega   83.00  165.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000 -150.0000 82

#__ type_ start__ end____ width___ exp.time_
 55 omega   83.00  178.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 56 omega   29.00  109.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000 -120.0000 80

#__ type_ start__ end____ width___ exp.time_
 57 omega   35.00   91.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  120.0000 56
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1275634000
_diffrn_orient_matrix_UB_12      0.0349243000
_diffrn_orient_matrix_UB_13      0.0201527000
_diffrn_orient_matrix_UB_21      -0.0072012000
_diffrn_orient_matrix_UB_22      0.1994299000
_diffrn_orient_matrix_UB_23      0.0434039000
_diffrn_orient_matrix_UB_31      0.0313844000
_diffrn_orient_matrix_UB_32      -0.0962452000
_diffrn_orient_matrix_UB_33      0.0972070000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21225
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.734
_diffrn_reflns_theta_min         3.108
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.496
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_description       needle
_exptl_crystal_F_000             618
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.847
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2807
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0243
_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)+(0.0380P)²+1.8337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0647
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2717
_reflns_number_total             2807
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6tc05551f2.cif
_cod_data_source_block           1b_CCDC-1497780
_cod_database_code               7236468
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11-C12
 1.17 with sigma of 0.005
 Au1-C11 \\sim Au1-C17
 with sigma of 0.005
 C12-C13 \\sim C18-C19
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim F2: within 3A with
sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H10A(0.5) H10B(0.5) H10C(0.5) C17(0.5) C18(0.5) C19(0.5) C20(0.5)
 H20(0.5) C21(0.5) H21(0.5) C22(0.5) C23(0.5) H23(0.5) C24(0.5) H24(0.5)
 F2(0.5) C25(0.5) H25A(0.5) H25B(0.5) C26(0.5) H26A(0.5) H26B(0.5) C27(0.5)
 H27A(0.5) H27B(0.5) H27C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C14(H14), C15(H15), C20(H20),
 C21(H21), C23(H23), C24(H24)
5.c Fitted hexagon refined as free rotating group:
 C19(C20,C21,C22,C23,C24)
5.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C27(H27A,H27B,H27C)
;
_shelx_shelxl_version_number     2014/7
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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 0.07664(2) 0.2500 0.90452(2) 0.03235(8) Uani 1 2 d DS T P . .
F1 F 0.8085(3) 0.2500 1.2539(3) 0.0668(10) Uani 1 2 d S T P . .
N1 N -0.0874(3) 0.2500 0.9937(3) 0.0344(8) Uani 1 2 d S T P . .
N2 N 0.0727(4) 0.2500 1.1111(3) 0.0380(8) Uani 1 2 d S T P . .
C1 C -0.0964(4) 0.2500 0.8374(3) 0.0408(10) Uani 1 2 d S T P B .
C2 C -0.1621(5) 0.2500 0.7399(4) 0.0565(15) Uani 1 2 d S T P . .
H2 H -0.1260 0.2500 0.6969 0.068 Uiso 1 2 calc RS T P B .
C3 C -0.2807(6) 0.2500 0.7081(5) 0.070(2) Uani 1 2 d S T P B .
H3 H -0.3233 0.2500 0.6437 0.084 Uiso 1 2 calc RS T P . .
C4 C -0.3364(5) 0.2500 0.7707(5) 0.0684(19) Uani 1 2 d S T P . .
H4 H -0.4158 0.2500 0.7480 0.082 Uiso 1 2 calc RS T P B .
C5 C -0.2754(5) 0.2500 0.8659(4) 0.0515(13) Uani 1 2 d S T P B .
H5 H -0.3125 0.2500 0.9082 0.062 Uiso 1 2 calc RS T P . .
C6 C -0.1583(4) 0.2500 0.8972(4) 0.0394(10) Uani 1 2 d S T P B .
C7 C 0.0273(4) 0.2500 1.0170(3) 0.0316(9) Uani 1 2 d S T P B .
C8 C -0.1140(5) 0.2500 1.0732(4) 0.0417(11) Uani 1 2 d S T P B .
H8 H -0.1866 0.2500 1.0757 0.050 Uiso 1 2 calc RS T P . .
C9 C -0.0135(5) 0.2500 1.1462(4) 0.0457(12) Uani 1 2 d S T P B .
H9 H -0.0036 0.2500 1.2095 0.055 Uiso 1 2 calc RS T P . .
C10 C 0.1942(5) 0.2500 1.1715(4) 0.0481(12) Uani 1 2 d S T P B .
H10A H 0.2386 0.2107 1.1355 0.072 Uiso 0.5 1 calc GR . . A -1
H10B H 0.2070 0.1608 1.2227 0.072 Uiso 0.5 1 calc GR . . A -1
H10C H 0.2166 0.3785 1.1960 0.072 Uiso 0.5 1 calc GR . . A -1
C11 C 0.2517(4) 0.2500 0.9784(3) 0.0400(11) Uani 1 2 d DS T P B .
C12 C 0.3457(4) 0.2500 1.0227(4) 0.0532(15) Uani 1 2 d DS T P . .
C13 C 0.4669(4) 0.2500 1.0843(3) 0.0452(11) Uani 1 2 d DS T P B .
C14 C 0.5266(4) 0.4206(8) 1.1129(4) 0.0824(17) Uani 1 1 d . . . . .
H14 H 0.4890 0.5386 1.0940 0.099 Uiso 1 1 calc R . . B .
C15 C 0.6424(4) 0.4208(8) 1.1695(4) 0.0826(17) Uani 1 1 d . . . . .
H15 H 0.6821 0.5373 1.1873 0.099 Uiso 1 1 calc R . . . .
C16 C 0.6957(5) 0.2500 1.1979(4) 0.0509(13) Uani 1 2 d S T P . .
C17 C 0.1029(5) 0.276(4) 0.7809(4) 0.034(4) Uani 0.5 1 d D . . B -1
C18 C 0.1154(6) 0.278(3) 0.7110(4) 0.041(5) Uani 0.5 1 d D . . B -1
C19 C 0.1334(5) 0.2811(11) 0.6222(3) 0.0591(18) Uani 0.5 1 d D U . B -1
C20 C 0.1923(5) 0.1323(9) 0.5984(4) 0.0703(19) Uani 0.5 1 d G U . B -1
H20 H 0.2214 0.0288 0.6395 0.084 Uiso 0.5 1 calc R . . B -1
C21 C 0.2077(6) 0.1383(9) 0.5132(4) 0.0736(19) Uani 0.5 1 d G U . B -1
H21 H 0.2472 0.0387 0.4973 0.088 Uiso 0.5 1 calc R . . B -1
C22 C 0.1643(6) 0.2930(11) 0.4518(3) 0.069(2) Uani 0.5 1 d G U . B -1
C23 C 0.1054(6) 0.4418(10) 0.4756(4) 0.075(2) Uani 0.5 1 d G U . B -1
H23 H 0.0763 0.5453 0.4345 0.090 Uiso 0.5 1 calc R . . B -1
C24 C 0.0899(5) 0.4358(10) 0.5608(4) 0.0707(19) Uani 0.5 1 d G U . B -1
H24 H 0.0505 0.5354 0.5767 0.085 Uiso 0.5 1 calc R . . B -1
F2 F 0.1772(5) 0.3004(14) 0.3696(3) 0.090(3) Uani 0.5 1 d . U . B -1
C25 C 0.4815(10) 0.0939(19) 1.4705(8) 0.084(3) Uani 0.5 1 d . . . . .
H25A H 0.4043 0.0769 1.4251 0.101 Uiso 0.5 1 calc R . . . .
H25B H 0.4804 0.2003 1.5118 0.101 Uiso 0.5 1 calc R . . . .
C26 C 0.5588(12) 0.148(2) 1.4187(9) 0.092(4) Uani 0.5 1 d . . . . .
H26A H 0.6354 0.1707 1.4641 0.110 Uiso 0.5 1 calc R . . . .
H26B H 0.5621 0.0407 1.3789 0.110 Uiso 0.5 1 calc R . . . .
C27 C 0.5187(14) 0.327(2) 1.3591(11) 0.102(4) Uani 0.5 1 d . . . . .
H27A H 0.4404 0.3110 1.3181 0.154 Uiso 0.5 1 calc GR . . . .
H27B H 0.5649 0.3472 1.3223 0.154 Uiso 0.5 1 calc GR . . . .
H27C H 0.5253 0.4382 1.3989 0.154 Uiso 0.5 1 calc GR . . . .
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'
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'
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
C1 Au1 C7 79.6(2) . .
C1 Au1 C11 177.52(17) . .
C1 Au1 C17 92.6(2) . .
C7 Au1 C11 97.90(17) . .
C7 Au1 C17 170.8(4) . .
C17 Au1 C11 89.9(2) . .
C7 N1 C6 118.3(4) . .
C7 N1 C8 110.8(4) . .
C8 N1 C6 131.0(4) . .
C7 N2 C9 109.7(4) . .
C7 N2 C10 127.4(4) . .
C9 N2 C10 122.9(4) . .
C2 C1 Au1 129.1(4) . .
C6 C1 Au1 114.9(4) . .
C6 C1 C2 116.0(5) . .
C1 C2 H2 119.9 . .
C3 C2 C1 120.1(6) . .
C3 C2 H2 119.9 . .
C2 C3 H3 119.5 . .
C4 C3 C2 121.0(6) . .
C4 C3 H3 119.5 . .
C3 C4 H4 119.7 . .
C5 C4 C3 120.6(6) . .
C5 C4 H4 119.7 . .
C4 C5 H5 120.8 . .
C6 C5 C4 118.4(5) . .
C6 C5 H5 120.8 . .
C1 C6 N1 113.1(4) . .
C5 C6 N1 123.0(5) . .
C5 C6 C1 123.9(5) . .
N1 C7 Au1 114.2(3) . .
N2 C7 Au1 140.2(4) . .
N2 C7 N1 105.7(4) . .
N1 C8 H8 127.1 . .
C9 C8 N1 105.7(5) . .
C9 C8 H8 127.1 . .
N2 C9 H9 125.9 . .
C8 C9 N2 108.1(4) . .
C8 C9 H9 125.9 . .
N2 C10 H10A 109.5 . .
N2 C10 H10B 109.5 . .
N2 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 Au1 176.4(4) . .
C11 C12 C13 177.3(5) . .
C14 C13 C12 121.4(3) . .
C14 C13 C12 121.4(3) 4_565 .
C14 C13 C14 117.1(5) . 4_565
C13 C14 H14 119.3 . .
C13 C14 C15 121.5(5) . .
C15 C14 H14 119.3 . .
C14 C15 H15 120.5 . .
C16 C15 C14 118.9(5) . .
C16 C15 H15 120.5 . .
C15 C16 F1 119.0(3) . .
C15 C16 F1 119.0(3) 4_565 .
C15 C16 C15 122.0(6) 4_565 .
C18 C17 Au1 176(2) . .
C17 C18 C19 179.1(9) . .
C20 C19 C18 121.2(9) . .
C20 C19 C24 120.0 . .
C24 C19 C18 118.8(9) . .
C19 C20 H20 120.0 . .
C21 C20 C19 120.0 . .
C21 C20 H20 120.0 . .
C20 C21 H21 120.0 . .
C20 C21 C22 120.0 . .
C22 C21 H21 120.0 . .
C23 C22 C21 120.0 . .
F2 C22 C21 120.9(6) . .
F2 C22 C23 119.1(6) . .
C22 C23 H23 120.0 . .
C22 C23 C24 120.0 . .
C24 C23 H23 120.0 . .
C19 C24 H24 120.0 . .
C23 C24 C19 120.0 . .
C23 C24 H24 120.0 . .
C25 C25 H25A 108.9 3_658 .
C25 C25 H25B 108.9 3_658 .
C25 C25 C27 127.4(13) 3_658 4_565
H25A C25 H25B 107.7 . .
C26 C25 C25 113.6(14) . 3_658
C26 C25 H25A 108.9 . .
C26 C25 H25B 108.9 . .
C26 C25 C27 24.1(6) . 4_565
C27 C25 H25A 85.0 4_565 .
C27 C25 H25B 114.6 4_565 .
C25 C26 H26A 109.1 . .
C25 C26 H26B 109.1 . .
H26A C26 H26B 107.8 . .
C27 C26 C25 112.6(14) . .
C27 C26 H26A 109.1 . .
C27 C26 H26B 109.1 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1 2.037(5) .
Au1 C7 2.039(4) .
Au1 C11 2.073(4) .
Au1 C17 2.048(5) .
F1 C16 1.361(6) .
N1 C6 1.414(6) .
N1 C7 1.355(6) .
N1 C8 1.380(6) .
N2 C7 1.338(6) .
N2 C9 1.381(6) .
N2 C10 1.467(7) .
C1 C2 1.413(7) .
C1 C6 1.409(7) .
C2 H2 0.9300 .
C2 C3 1.390(9) .
C3 H3 0.9300 .
C3 C4 1.384(10) .
C4 H4 0.9300 .
C4 C5 1.373(9) .
C5 H5 0.9300 .
C5 C6 1.373(7) .
C8 H8 0.9300 .
C8 C9 1.343(8) .
C9 H9 0.9300 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.126(4) .
C12 C13 1.467(6) .
C13 C14 1.374(6) .
C13 C14 1.374(6) 4_565
C14 H14 0.9300 .
C14 C15 1.393(7) .
C15 H15 0.9300 .
C15 C16 1.342(6) .
C16 C15 1.342(6) 4_565
C17 C18 1.141(7) .
C18 C19 1.461(6) .
C19 C20 1.3900 .
C19 C24 1.3900 .
C20 H20 0.9300 .
C20 C21 1.3900 .
C21 H21 0.9300 .
C21 C22 1.3900 .
C22 C23 1.3900 .
C22 F2 1.330(5) .
C23 H23 0.9300 .
C23 C24 1.3900 .
C24 H24 0.9300 .
C25 C25 1.54(3) 3_658
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 C26 1.517(19) .
C25 C27 2.01(2) 4_565
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C26 C27 1.502(19) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
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_4
Au1 C1 C2 C3 180.000(2) . .
Au1 C1 C6 N1 0.000(2) . .
Au1 C1 C6 C5 180.000(3) . .
N1 C8 C9 N2 0.000(3) . .
C1 C2 C3 C4 0.000(3) . .
C2 C1 C6 N1 180.000(2) . .
C2 C1 C6 C5 0.000(3) . .
C2 C3 C4 C5 0.000(4) . .
C3 C4 C5 C6 0.000(3) . .
C4 C5 C6 N1 180.000(2) . .
C4 C5 C6 C1 0.000(3) . .
C6 N1 C7 Au1 0.000(2) . .
C6 N1 C7 N2 180.000(3) . .
C6 N1 C8 C9 180.000(4) . .
C6 C1 C2 C3 0.000(3) . .
C7 N1 C6 C1 0.000(3) . .
C7 N1 C6 C5 180.000(2) . .
C7 N1 C8 C9 0.000(3) . .
C7 N2 C9 C8 0.000(4) . .
C8 N1 C6 C1 180.000(3) . .
C8 N1 C6 C5 0.000(4) . .
C8 N1 C7 Au1 180.000(2) . .
C8 N1 C7 N2 0.000(3) . .
C9 N2 C7 Au1 180.000(3) . .
C9 N2 C7 N1 0.000(3) . .
C10 N2 C7 Au1 0.000(4) . .
C10 N2 C7 N1 180.000(3) . .
C10 N2 C9 C8 180.000(3) . .
C12 C13 C14 C15 -178.3(6) . .
C13 C14 C15 C16 -1.2(11) . .
C14 C13 C14 C15 -1.0(12) 4_565 .
C14 C15 C16 F1 -179.4(6) . .
C14 C15 C16 C15 3.6(13) . 4_565
C18 C19 C20 C21 179.7(8) . .
C18 C19 C24 C23 -179.7(8) . .
C19 C20 C21 C22 0.0 . .
C20 C19 C24 C23 0.0 . .
C20 C21 C22 C23 0.0 . .
C20 C21 C22 F2 -179.4(7) . .
C21 C22 C23 C24 0.0 . .
C22 C23 C24 C19 0.0 . .
C24 C19 C20 C21 0.0 . .
F2 C22 C23 C24 179.4(7) . .
C25 C25 C26 C27 177.9(12) 3_658 .
C27 C25 C26 C27 47.6(19) 4_565 .
