#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:25:44 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261521 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/75/7127542.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_7127542
loop_
_publ_author_name
'Fernández-Moyano, Sara'
'Peñas-Defrutos, Marconi N'
'Bartolomé, Camino'
'Espinet, Pablo'
_publ_section_title
;
 Striking ligand-disproportionative Cl/aryl scrambling in a simple Au(III)
 system. Solvent role, driving forces and mechanisms.
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              125
_journal_page_last               128
_journal_paper_doi               10.1039/d0cc06450e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         '2(Au0.5 C6 Cl3 F3), C16 H36 N'
_chemical_formula_sum            'C28 H36 Au Cl6 F6 N'
_chemical_formula_weight         910.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-08-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-27 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                103.351(6)
_cell_angle_beta                 101.635(6)
_cell_angle_gamma                110.575(6)
_cell_formula_units_Z            2
_cell_length_a                   10.2702(7)
_cell_length_b                   12.5565(9)
_cell_length_c                   16.0292(11)
_cell_measurement_reflns_used    4788
_cell_measurement_temperature    294
_cell_measurement_theta_max      25.7860
_cell_measurement_theta_min      2.5660
_cell_volume                     1789.9(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      294
_diffrn_detector_area_resol_mean 10.4757
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.821
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -12.00   79.00   1.0000   20.0700
omega____ theta____ kappa____ phi______ frames
    -       11.9027   57.0000   90.0000 91

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

#__ type_ start__ end____ width___ exp.time_
  3 omega  -60.00   37.00   1.0000   20.0700
omega____ theta____ kappa____ phi______ frames
    -       11.9027  -57.0000  -60.0000 97
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0515034000
_diffrn_orient_matrix_UB_12      0.0330840000
_diffrn_orient_matrix_UB_13      -0.0183175000
_diffrn_orient_matrix_UB_21      0.0522547000
_diffrn_orient_matrix_UB_22      0.0293410000
_diffrn_orient_matrix_UB_23      0.0436063000
_diffrn_orient_matrix_UB_31      0.0252843000
_diffrn_orient_matrix_UB_32      -0.0461239000
_diffrn_orient_matrix_UB_33      -0.0072138000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.821
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14323
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.821
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.816
_diffrn_reflns_theta_min         2.217
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.608
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_description       prism
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.4819
_exptl_crystal_size_mid          0.2124
_exptl_crystal_size_min          0.0441
_refine_diff_density_max         0.697
_refine_diff_density_min         -1.690
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         8424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0311P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.1130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5024
_reflns_number_total             8424
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc06450e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7127540--7127544.cif.'
_cod_original_cell_volume        1789.9(2)
_cod_database_code               7127542
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C28 H36 Au Cl6 F6 N'
_chemical_oxdiff_usercomment     yellow
_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.
;
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C21(H21A,H21B), C22(H22A,
 H22B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C32(H32A,H32B,
 H32C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Au1A Au 0.0000 0.0000 0.5000 0.05172(12) Uani 1 2 d S T P . .
Cl1A Cl -0.2016(2) 0.00812(15) 0.53344(17) 0.0884(7) Uani 1 1 d . . . . .
Cl5A Cl 0.0653(3) 0.42826(18) 0.41053(17) 0.0994(7) Uani 1 1 d . . . . .
Cl3A Cl 0.3555(2) 0.47377(16) 0.74574(16) 0.0908(7) Uani 1 1 d . . . . .
F6A F -0.0367(5) 0.1706(3) 0.3851(3) 0.0829(12) Uani 1 1 d . . . . .
F4A F 0.2607(5) 0.5551(3) 0.5970(3) 0.0941(15) Uani 1 1 d . . . . .
F2A F 0.2209(5) 0.2120(3) 0.6761(3) 0.0825(12) Uani 1 1 d . . . . .
C1A C 0.0871(7) 0.1826(5) 0.5272(5) 0.0551(17) Uani 1 1 d . . . . .
C6A C 0.0554(7) 0.2402(6) 0.4681(5) 0.0584(17) Uani 1 1 d . . . . .
C5A C 0.1115(8) 0.3637(6) 0.4882(6) 0.0647(19) Uani 1 1 d . . . . .
C4A C 0.2043(8) 0.4335(5) 0.5733(6) 0.066(2) Uani 1 1 d . . . . .
C3A C 0.2422(7) 0.3836(5) 0.6373(5) 0.0590(18) Uani 1 1 d . . . . .
C2A C 0.1864(7) 0.2611(5) 0.6138(5) 0.0549(17) Uani 1 1 d . . . . .
Au1B Au 1.0000 1.0000 1.0000 0.05305(12) Uani 1 2 d S T P . .
Cl1B Cl 1.2172(2) 0.99956(15) 0.98898(15) 0.0809(6) Uani 1 1 d . . . . .
Cl3B Cl 0.8268(3) 0.49881(16) 0.93838(17) 0.1009(7) Uani 1 1 d . . . . .
Cl5B Cl 0.6501(2) 0.63750(17) 0.65921(13) 0.0910(6) Uani 1 1 d . . . . .
F2B F 0.9636(5) 0.7556(3) 1.0347(3) 0.0941(14) Uani 1 1 d . . . . .
F4B F 0.6782(4) 0.4681(3) 0.7525(3) 0.0875(14) Uani 1 1 d . . . . .
F6B F 0.8132(5) 0.8771(3) 0.7919(3) 0.0770(11) Uani 1 1 d . . . . .
C1B C 0.8945(7) 0.8248(5) 0.9166(5) 0.0570(17) Uani 1 1 d . . . . .
C2B C 0.8930(8) 0.7294(5) 0.9472(5) 0.0635(18) Uani 1 1 d . . . . .
C3B C 0.8212(8) 0.6099(5) 0.8930(5) 0.0619(18) Uani 1 1 d . . . . .
C4B C 0.7487(7) 0.5847(5) 0.8070(5) 0.0592(18) Uani 1 1 d . . . . .
C5B C 0.7430(7) 0.6722(5) 0.7702(4) 0.0584(17) Uani 1 1 d . . . . .
C6B C 0.8162(7) 0.7904(5) 0.8280(5) 0.0558(16) Uani 1 1 d . . . . .
N1 N 0.5011(5) 0.0165(3) 0.7548(3) 0.0429(11) Uani 1 1 d . . . . .
C33 C 0.6662(6) 0.0882(4) 0.7782(4) 0.0480(14) Uani 1 1 d . . . . .
H33A H 0.7063 0.1282 0.8430 0.058 Uiso 1 1 calc R . . . .
H33B H 0.7093 0.0319 0.7626 0.058 Uiso 1 1 calc R . . . .
C34 C 0.7131(7) 0.1821(5) 0.7327(5) 0.0593(17) Uani 1 1 d . . . . .
H34A H 0.6715 0.2396 0.7477 0.071 Uiso 1 1 calc R . . . .
H34B H 0.6772 0.1435 0.6678 0.071 Uiso 1 1 calc R . . . .
C35 C 0.8785(7) 0.2471(5) 0.7634(5) 0.072(2) Uani 1 1 d . . . . .
H35A H 0.9197 0.1889 0.7497 0.086 Uiso 1 1 calc R . . . .
H35B H 0.9138 0.2866 0.8282 0.086 Uiso 1 1 calc R . . . .
C36 C 0.9294(8) 0.3404(6) 0.7172(6) 0.091(3) Uani 1 1 d . . . . .
H36A H 0.9067 0.3003 0.6540 0.137 Uiso 1 1 calc GR . . . .
H36B H 1.0332 0.3869 0.7433 0.137 Uiso 1 1 calc GR . . . .
H36C H 0.8805 0.3928 0.7253 0.137 Uiso 1 1 calc GR . . . .
C21 C 0.4256(7) 0.0989(4) 0.7780(4) 0.0493(15) Uani 1 1 d . . . . .
H21A H 0.3213 0.0498 0.7608 0.059 Uiso 1 1 calc R . . . .
H21B H 0.4400 0.1520 0.7421 0.059 Uiso 1 1 calc R . . . .
C22 C 0.4777(8) 0.1757(5) 0.8771(4) 0.0622(18) Uani 1 1 d . . . . .
H22A H 0.4581 0.1240 0.9138 0.075 Uiso 1 1 calc R . . . .
H22B H 0.5824 0.2239 0.8961 0.075 Uiso 1 1 calc R . . . .
C23 C 0.3998(9) 0.2573(6) 0.8904(5) 0.086(2) Uani 1 1 d . . . . .
H23A H 0.2951 0.2085 0.8687 0.103 Uiso 1 1 calc R . . . .
H23B H 0.4218 0.3098 0.8544 0.103 Uiso 1 1 calc R . . . .
C24 C 0.4424(10) 0.3340(6) 0.9880(6) 0.098(3) Uani 1 1 d . . . . .
H24A H 0.3946 0.3875 0.9919 0.146 Uiso 1 1 calc GR . . . .
H24B H 0.5465 0.3802 1.0107 0.146 Uiso 1 1 calc GR . . . .
H24C H 0.4131 0.2828 1.0232 0.146 Uiso 1 1 calc GR . . . .
C25 C 0.4834(7) -0.0687(5) 0.8098(4) 0.0506(15) Uani 1 1 d . . . . .
H25A H 0.5269 -0.0209 0.8733 0.061 Uiso 1 1 calc R . . . .
H25B H 0.5380 -0.1160 0.7959 0.061 Uiso 1 1 calc R . . . .
C26 C 0.3263(7) -0.1547(5) 0.7946(5) 0.0638(19) Uani 1 1 d . . . . .
H26A H 0.2687 -0.1095 0.8066 0.077 Uiso 1 1 calc R . . . .
H26B H 0.2827 -0.2078 0.7324 0.077 Uiso 1 1 calc R . . . .
C27 C 0.3280(8) -0.2282(5) 0.8580(5) 0.073(2) Uani 1 1 d . . . . .
H27A H 0.3878 -0.2715 0.8462 0.087 Uiso 1 1 calc R . . . .
H27B H 0.3724 -0.1740 0.9198 0.087 Uiso 1 1 calc R . . . .
C28 C 0.1769(9) -0.3171(6) 0.8473(6) 0.097(3) Uani 1 1 d . . . . .
H28A H 0.1354 -0.3750 0.7877 0.145 Uiso 1 1 calc GR . . . .
H28B H 0.1161 -0.2752 0.8567 0.145 Uiso 1 1 calc GR . . . .
H28C H 0.1828 -0.3578 0.8909 0.145 Uiso 1 1 calc GR . . . .
C29 C 0.4320(6) -0.0519(4) 0.6546(4) 0.0467(14) Uani 1 1 d . . . . .
H29A H 0.3273 -0.0935 0.6425 0.056 Uiso 1 1 calc R . . . .
H29B H 0.4475 0.0060 0.6227 0.056 Uiso 1 1 calc R . . . .
C30 C 0.4873(7) -0.1430(5) 0.6161(4) 0.0538(16) Uani 1 1 d . . . . .
H30A H 0.4661 -0.2053 0.6440 0.065 Uiso 1 1 calc R . . . .
H30B H 0.5925 -0.1037 0.6292 0.065 Uiso 1 1 calc R . . . .
C31 C 0.4145(8) -0.1991(5) 0.5148(4) 0.072(2) Uani 1 1 d . . . . .
H31A H 0.4339 -0.1359 0.4878 0.086 Uiso 1 1 calc R . . . .
H31B H 0.3095 -0.2387 0.5024 0.086 Uiso 1 1 calc R . . . .
C32 C 0.4675(9) -0.2902(6) 0.4713(5) 0.087(3) Uani 1 1 d . . . . .
H32A H 0.4191 -0.3222 0.4074 0.130 Uiso 1 1 calc GR . . . .
H32B H 0.4455 -0.3546 0.4963 0.130 Uiso 1 1 calc GR . . . .
H32C H 0.5712 -0.2515 0.4828 0.130 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
10 -1 -20 0.1072 10.0000 -1.0000 -20.0000 0.8483 -0.3789 0.4432
-10 1 20 0.1052 -10.0000 1.0000 20.0000 -0.8483 0.3789 -0.4432
-5 17 -11 0.1160 -5.0000 17.0000 -11.0000 0.5064 -0.2421 -0.8312
-1 -15 2 0.0221 -1.0000 -15.0000 2.0000 -0.5844 -0.4052 0.6521
1 15 -2 0.0221 1.0000 15.0000 -2.0000 0.5844 0.4052 -0.6521
7 -7 17 0.2062 7.0000 -7.0000 17.0000 -0.1825 0.9017 0.3772
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1A Au1A Cl1A 180.00(12) 2_556 . ?
C1A Au1A Cl1A 89.46(16) 2_556 2_556 ?
C1A Au1A Cl1A 89.46(16) . . ?
C1A Au1A Cl1A 90.54(16) 2_556 . ?
C1A Au1A Cl1A 90.54(16) . 2_556 ?
C1A Au1A C1A 180.0 2_556 . ?
C6A C1A Au1A 125.2(5) . . ?
C6A C1A C2A 114.5(6) . . ?
C2A C1A Au1A 120.3(5) . . ?
F6A C6A C1A 117.1(6) . . ?
F6A C6A C5A 118.3(6) . . ?
C1A C6A C5A 124.6(7) . . ?
C6A C5A Cl5A 121.5(6) . . ?
C4A C5A Cl5A 120.8(5) . . ?
C4A C5A C6A 117.7(7) . . ?
F4A C4A C5A 120.1(7) . . ?
F4A C4A C3A 118.1(7) . . ?
C5A C4A C3A 121.9(6) . . ?
C4A C3A Cl3A 121.1(5) . . ?
C2A C3A Cl3A 120.5(6) . . ?
C2A C3A C4A 118.4(7) . . ?
F2A C2A C1A 118.2(5) . . ?
F2A C2A C3A 118.8(6) . . ?
C3A C2A C1A 122.9(6) . . ?
Cl1B Au1B Cl1B 180.0 . 2_777 ?
C1B Au1B Cl1B 90.29(19) . 2_777 ?
C1B Au1B Cl1B 90.30(19) 2_777 . ?
C1B Au1B Cl1B 89.70(19) 2_777 2_777 ?
C1B Au1B Cl1B 89.71(19) . . ?
C1B Au1B C1B 180.0 2_777 . ?
C2B C1B Au1B 122.1(5) . . ?
C6B C1B Au1B 123.8(5) . . ?
C6B C1B C2B 114.1(6) . . ?
F2B C2B C1B 117.8(6) . . ?
F2B C2B C3B 118.7(6) . . ?
C3B C2B C1B 123.5(7) . . ?
C2B C3B Cl3B 119.5(6) . . ?
C4B C3B Cl3B 122.3(5) . . ?
C4B C3B C2B 118.2(6) . . ?
F4B C4B C5B 118.0(7) . . ?
C3B C4B F4B 119.1(6) . . ?
C3B C4B C5B 122.8(6) . . ?
C4B C5B Cl5B 121.9(5) . . ?
C4B C5B C6B 116.4(6) . . ?
C6B C5B Cl5B 121.7(5) . . ?
F6B C6B C1B 118.3(5) . . ?
F6B C6B C5B 116.7(6) . . ?
C1B C6B C5B 124.9(6) . . ?
C21 N1 C33 111.4(4) . . ?
C21 N1 C25 111.0(4) . . ?
C25 N1 C33 105.5(4) . . ?
C29 N1 C33 111.1(4) . . ?
C29 N1 C21 106.5(4) . . ?
C29 N1 C25 111.5(4) . . ?
N1 C33 H33A 108.3 . . ?
N1 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 N1 115.9(5) . . ?
C34 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
C33 C34 C35 110.0(6) . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C34 C35 C36 111.3(6) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C21 H21A 108.5 . . ?
N1 C21 H21B 108.5 . . ?
N1 C21 C22 115.2(5) . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 C21 110.0(6) . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C22 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
C22 C23 C24 113.2(7) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 H25A 108.4 . . ?
N1 C25 H25B 108.4 . . ?
N1 C25 C26 115.4(5) . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
C25 C26 H26A 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
C27 C26 C25 108.5(6) . . ?
C27 C26 H26A 110.0 . . ?
C27 C26 H26B 110.0 . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 C26 112.5(7) . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 H29A 108.3 . . ?
N1 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C30 C29 N1 116.1(5) . . ?
C30 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C29 C30 C31 110.1(5) . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C30 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C30 C31 C32 112.8(6) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1A Cl1A 2.2708(18) 2_556 ?
Au1A Cl1A 2.2708(18) . ?
Au1A C1A 2.046(6) 2_556 ?
Au1A C1A 2.046(6) . ?
Cl5A C5A 1.712(7) . ?
Cl3A C3A 1.734(8) . ?
F6A C6A 1.343(8) . ?
F4A C4A 1.355(6) . ?
F2A C2A 1.341(7) . ?
C1A C6A 1.373(9) . ?
C1A C2A 1.424(9) . ?
C6A C5A 1.381(8) . ?
C5A C4A 1.368(10) . ?
C4A C3A 1.379(10) . ?
C3A C2A 1.364(8) . ?
Au1B Cl1B 2.2746(19) 2_777 ?
Au1B Cl1B 2.2746(19) . ?
Au1B C1B 2.045(6) . ?
Au1B C1B 2.045(6) 2_777 ?
Cl3B C3B 1.728(7) . ?
Cl5B C5B 1.712(7) . ?
F2B C2B 1.346(8) . ?
F4B C4B 1.356(6) . ?
F6B C6B 1.352(7) . ?
C1B C2B 1.392(9) . ?
C1B C6B 1.365(9) . ?
C2B C3B 1.383(9) . ?
C3B C4B 1.332(10) . ?
C4B C5B 1.374(9) . ?
C5B C6B 1.388(8) . ?
N1 C33 1.530(7) . ?
N1 C21 1.521(6) . ?
N1 C25 1.523(6) . ?
N1 C29 1.514(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.514(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.515(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.523(9) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.525(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.510(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.516(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.525(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.524(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.507(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.511(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.518(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.521(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
