#------------------------------------------------------------------------------
#$Date: 2024-09-06 03:52:08 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294570 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/66/7716676.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_7716676
loop_
_publ_author_name
'George, Tanner'
'Grant, Tamika'
'Munhoz, Isadora Schumann'
'Do, Thai'
'Masuda, Jason D.'
_publ_section_title
;
 Group 11 complexes of a bulky triazene ligand.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13107
_journal_page_last               13118
_journal_paper_doi               10.1039/d4dt01561d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C54 H78 N6 Au, Au Cl2'
_chemical_formula_sum            'C54 H78 Au2 Cl2 N6'
_chemical_formula_weight         1276.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-13
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-17 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.525(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.0715(14)
_cell_length_b                   12.0259(11)
_cell_length_c                   16.7031(13)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.17
_cell_volume                     2731.9(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker AXS Inc., 2018)'
_computing_data_collection       'APEX4 (Bruker AXS Inc., 2021)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS Inc., 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            66080
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.162
_diffrn_reflns_theta_min         2.261
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.501
_exptl_absorpt_correction_T_max  0.0943
_exptl_absorpt_correction_T_min  0.0514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1261 before and 0.0755 after correction.
The Ratio of minimum to maximum transmission is 0.5451.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       Shard
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.036
_refine_diff_density_min         -1.572
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0261
_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)+(0.0101P)²+7.2505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0638
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5124
_reflns_number_total             6062
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01561d2.cif
_cod_data_source_block           mo_2023_01_26_jdm_tg411_acn_0m_e
_cod_depositor_comments
'Adding full bibliography for 7716674--7716682.cif.'
_cod_database_code               7716676
_shelx_shelxl_version_number     2019/1
_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.
;
_shelx_estimated_absorpt_t_max   0.898
_shelx_estimated_absorpt_t_min   0.264
_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. Rigid body (RIGU) restrains
 Au2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: Au2(0.5) Cl1(0.5) Cl2(0.5)
4.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
4.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20)
4.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 0.500000 0.500000 0.500000 0.01905(5) Uani 1 2 d S . P . .
N1 N 0.74252(17) 0.5278(2) 0.43227(16) 0.0208(5) Uani 1 1 d . . . . .
N2 N 0.59490(18) 0.6028(2) 0.36132(16) 0.0236(5) Uani 1 1 d . . . . .
N3 N 0.62580(18) 0.4929(2) 0.48779(16) 0.0210(5) Uani 1 1 d . . . . .
H3 H 0.669(3) 0.453(3) 0.519(2) 0.020(9) Uiso 1 1 d . . . . .
C1 C 0.6522(2) 0.5383(2) 0.43088(19) 0.0202(6) Uani 1 1 d . . . . .
C2 C 0.6514(2) 0.6482(3) 0.3158(2) 0.0296(7) Uani 1 1 d . . . . .
H2A H 0.666799 0.727800 0.330081 0.036 Uiso 1 1 calc R U . . .
H2B H 0.615271 0.639466 0.250677 0.036 Uiso 1 1 calc R U . . .
C3 C 0.7450(2) 0.5772(3) 0.3531(2) 0.0286(7) Uani 1 1 d . . . . .
H3A H 0.743052 0.519206 0.310272 0.034 Uiso 1 1 calc R U . . .
H3B H 0.804434 0.623534 0.368689 0.034 Uiso 1 1 calc R U . . .
C4 C 0.8118(2) 0.4449(2) 0.48392(19) 0.0213(6) Uani 1 1 d . . . . .
C5 C 0.7963(2) 0.3333(3) 0.4566(2) 0.0248(6) Uani 1 1 d . . . . .
C6 C 0.8677(3) 0.2565(3) 0.5067(2) 0.0330(7) Uani 1 1 d . . . . .
H6 H 0.859843 0.180547 0.489442 0.040 Uiso 1 1 calc R U . . .
C7 C 0.9499(3) 0.2891(3) 0.5813(2) 0.0388(8) Uani 1 1 d . . . . .
H7 H 0.998151 0.235618 0.614362 0.047 Uiso 1 1 calc R U . . .
C8 C 0.9623(3) 0.3987(3) 0.6083(2) 0.0370(8) Uani 1 1 d . . . . .
H8 H 1.018641 0.419393 0.660306 0.044 Uiso 1 1 calc R U . . .
C9 C 0.8939(2) 0.4793(3) 0.5606(2) 0.0266(6) Uani 1 1 d . . . . .
C10 C 0.7063(2) 0.2951(3) 0.3753(2) 0.0277(7) Uani 1 1 d . . . . .
H10 H 0.663492 0.361308 0.348918 0.033 Uiso 1 1 calc R U . . .
C11 C 0.7348(3) 0.2460(3) 0.3052(2) 0.0422(9) Uani 1 1 d . . . . .
H11A H 0.774857 0.179202 0.329026 0.063 Uiso 1 1 calc R U . . .
H11B H 0.772657 0.300933 0.289506 0.063 Uiso 1 1 calc R U . . .
H11C H 0.675210 0.226351 0.252281 0.063 Uiso 1 1 calc R U . . .
C12 C 0.6474(3) 0.2107(3) 0.4013(3) 0.0463(10) Uani 1 1 d . . . . .
H12A H 0.688922 0.146382 0.429721 0.069 Uiso 1 1 calc R U . . .
H12B H 0.590073 0.186356 0.348007 0.069 Uiso 1 1 calc R U . . .
H12C H 0.625290 0.245333 0.442658 0.069 Uiso 1 1 calc R U . . .
C13 C 0.9051(3) 0.5996(3) 0.5912(2) 0.0372(8) Uani 1 1 d . . . . .
H13 H 0.865858 0.646797 0.538364 0.045 Uiso 1 1 calc R U . . .
C14 C 1.0117(3) 0.6396(4) 0.6294(3) 0.0514(11) Uani 1 1 d . . . . .
H14A H 1.050440 0.599898 0.684891 0.077 Uiso 1 1 calc R U . . .
H14B H 1.014029 0.719619 0.641224 0.077 Uiso 1 1 calc R U . . .
H14C H 1.038905 0.624842 0.586763 0.077 Uiso 1 1 calc R U . . .
C15 C 0.8629(3) 0.6151(4) 0.6583(4) 0.0666(15) Uani 1 1 d . . . . .
H15A H 0.792873 0.596080 0.630762 0.100 Uiso 1 1 calc R U . . .
H15B H 0.871000 0.692809 0.677949 0.100 Uiso 1 1 calc R U . . .
H15C H 0.897734 0.566576 0.709456 0.100 Uiso 1 1 calc R U . . .
C16 C 0.5013(2) 0.6465(2) 0.3489(2) 0.0234(6) Uani 1 1 d . . . . .
C17 C 0.4163(2) 0.5928(3) 0.2880(2) 0.0270(7) Uani 1 1 d . . . . .
C18 C 0.3265(2) 0.6285(3) 0.2839(2) 0.0329(7) Uani 1 1 d . . . . .
H18 H 0.267889 0.591601 0.245292 0.040 Uiso 1 1 calc R U . . .
C19 C 0.3211(3) 0.7164(3) 0.3347(2) 0.0362(8) Uani 1 1 d . . . . .
H19 H 0.259300 0.737905 0.332145 0.043 Uiso 1 1 calc R U . . .
C20 C 0.4052(3) 0.7733(3) 0.3891(2) 0.0329(7) Uani 1 1 d . . . . .
H20 H 0.400082 0.836832 0.420709 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4974(2) 0.7387(3) 0.3984(2) 0.0265(6) Uani 1 1 d . . . . .
C22 C 0.4218(3) 0.4973(3) 0.2310(2) 0.0327(7) Uani 1 1 d . . . . .
H22 H 0.485974 0.502818 0.227094 0.039 Uiso 1 1 calc R U . . .
C23 C 0.3391(4) 0.5019(4) 0.1362(3) 0.0620(13) Uani 1 1 d . . . . .
H23A H 0.348655 0.442314 0.100653 0.093 Uiso 1 1 calc R U . . .
H23B H 0.340641 0.574032 0.109519 0.093 Uiso 1 1 calc R U . . .
H23C H 0.275470 0.492287 0.138031 0.093 Uiso 1 1 calc R U . . .
C24 C 0.4189(3) 0.3850(3) 0.2729(3) 0.0439(9) Uani 1 1 d . . . . .
H24A H 0.357064 0.378236 0.278591 0.066 Uiso 1 1 calc R U . . .
H24B H 0.474364 0.379877 0.331673 0.066 Uiso 1 1 calc R U . . .
H24C H 0.423322 0.324961 0.235087 0.066 Uiso 1 1 calc R U . . .
C25 C 0.5892(3) 0.8001(3) 0.4608(2) 0.0319(7) Uani 1 1 d . . . . .
H25 H 0.647301 0.758027 0.462624 0.038 Uiso 1 1 calc R U . . .
C26 C 0.5931(4) 0.9165(3) 0.4266(3) 0.0553(11) Uani 1 1 d . . . . .
H26A H 0.589811 0.911573 0.366850 0.083 Uiso 1 1 calc R U . . .
H26B H 0.654654 0.952724 0.466319 0.083 Uiso 1 1 calc R U . . .
H26C H 0.537271 0.960090 0.424711 0.083 Uiso 1 1 calc R U . . .
C27 C 0.5975(3) 0.8039(4) 0.5548(2) 0.0490(10) Uani 1 1 d . . . . .
H27A H 0.542958 0.847475 0.555546 0.073 Uiso 1 1 calc R U . . .
H27B H 0.660056 0.838611 0.594152 0.073 Uiso 1 1 calc R U . . .
H27C H 0.594964 0.728107 0.575214 0.073 Uiso 1 1 calc R U . . .
Au2 Au 0.98409(10) 0.98635(14) 0.50154(13) 0.0712(3) Uani 0.5 1 d . . P A -1
Cl1 Cl 1.1251(5) 1.0426(5) 0.6201(4) 0.0816(17) Uani 0.5 1 d . . P A -1
Cl2 Cl 0.8442(6) 0.9291(7) 0.3912(6) 0.132(3) Uani 0.5 1 d . . P A -1
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'
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
N3 Au1 N3 180.00(19) . 3_666 ?
C1 N1 C3 111.3(2) . . ?
C1 N1 C4 122.7(2) . . ?
C4 N1 C3 122.0(2) . . ?
C1 N2 C2 111.0(2) . . ?
C1 N2 C16 123.9(2) . . ?
C16 N2 C2 122.9(2) . . ?
Au1 N3 H3 120(2) . . ?
C1 N3 Au1 131.4(2) . . ?
C1 N3 H3 108(2) . . ?
N2 C1 N1 109.4(2) . . ?
N3 C1 N1 124.7(3) . . ?
N3 C1 N2 125.8(3) . . ?
N2 C2 H2A 111.2 . . ?
N2 C2 H2B 111.2 . . ?
N2 C2 C3 102.7(2) . . ?
H2A C2 H2B 109.1 . . ?
C3 C2 H2A 111.2 . . ?
C3 C2 H2B 111.2 . . ?
N1 C3 C2 102.4(2) . . ?
N1 C3 H3A 111.3 . . ?
N1 C3 H3B 111.3 . . ?
C2 C3 H3A 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
C5 C4 N1 119.6(3) . . ?
C5 C4 C9 122.3(3) . . ?
C9 C4 N1 118.1(3) . . ?
C4 C5 C10 122.6(3) . . ?
C6 C5 C4 117.5(3) . . ?
C6 C5 C10 119.8(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.1(3) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C13 120.9(3) . . ?
C8 C9 C4 117.5(3) . . ?
C8 C9 C13 121.6(3) . . ?
C5 C10 H10 108.1 . . ?
C5 C10 C11 111.3(3) . . ?
C5 C10 C12 110.6(3) . . ?
C11 C10 H10 108.1 . . ?
C11 C10 C12 110.5(3) . . ?
C12 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.8 . . ?
C9 C13 C14 112.6(3) . . ?
C14 C13 H13 107.8 . . ?
C15 C13 C9 110.2(3) . . ?
C15 C13 H13 107.8 . . ?
C15 C13 C14 110.6(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 118.0(3) . . ?
C21 C16 N2 119.6(3) . . ?
C21 C16 C17 122.4(3) . . ?
C16 C17 C22 121.6(3) . . ?
C18 C17 C16 117.3(3) . . ?
C18 C17 C22 121.1(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.9(3) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C25 122.2(3) . . ?
C20 C21 C16 117.7(3) . . ?
C20 C21 C25 120.1(3) . . ?
C17 C22 H22 107.9 . . ?
C17 C22 C23 112.4(3) . . ?
C17 C22 C24 111.2(3) . . ?
C23 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C24 C22 C23 109.4(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.6 . . ?
C21 C25 C26 111.1(3) . . ?
C21 C25 C27 111.7(3) . . ?
C26 C25 H25 107.6 . . ?
C27 C25 H25 107.6 . . ?
C27 C25 C26 111.1(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Cl2 Au2 Cl1 177.1(3) . . ?
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 N3 1.994(2) . ?
Au1 N3 1.994(2) 3_666 ?
N1 C1 1.357(4) . ?
N1 C3 1.465(4) . ?
N1 C4 1.432(4) . ?
N2 C1 1.354(4) . ?
N2 C2 1.469(4) . ?
N2 C16 1.434(4) . ?
N3 H3 0.80(4) . ?
N3 C1 1.299(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.533(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.404(4) . ?
C4 C9 1.406(4) . ?
C5 C6 1.391(4) . ?
C5 C10 1.520(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(5) . ?
C9 C13 1.520(5) . ?
C10 H10 1.0000 . ?
C10 C11 1.529(4) . ?
C10 C12 1.529(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.529(5) . ?
C13 C15 1.519(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.403(4) . ?
C16 C21 1.400(4) . ?
C17 C18 1.393(5) . ?
C17 C22 1.516(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(4) . ?
C21 C25 1.517(5) . ?
C22 H22 1.0000 . ?
C22 C23 1.537(5) . ?
C22 C24 1.530(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.522(5) . ?
C25 C27 1.521(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Au2 Cl1 2.296(7) . ?
Au2 Cl2 2.229(9) . ?
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 N3 C1 N1 178.3(2) . . . . ?
Au1 N3 C1 N2 -1.8(5) . . . . ?
N1 C4 C5 C6 177.3(3) . . . . ?
N1 C4 C5 C10 -2.3(4) . . . . ?
N1 C4 C9 C8 -177.7(3) . . . . ?
N1 C4 C9 C13 4.2(4) . . . . ?
N2 C2 C3 N1 -17.0(3) . . . . ?
N2 C16 C17 C18 173.1(3) . . . . ?
N2 C16 C17 C22 -5.0(4) . . . . ?
N2 C16 C21 C20 -175.3(3) . . . . ?
N2 C16 C21 C25 4.4(4) . . . . ?
C1 N1 C3 C2 15.4(3) . . . . ?
C1 N1 C4 C5 73.5(4) . . . . ?
C1 N1 C4 C9 -107.0(3) . . . . ?
C1 N2 C2 C3 14.4(3) . . . . ?
C1 N2 C16 C17 -101.1(4) . . . . ?
C1 N2 C16 C21 77.6(4) . . . . ?
C2 N2 C1 N1 -5.3(3) . . . . ?
C2 N2 C1 N3 174.9(3) . . . . ?
C2 N2 C16 C17 97.2(4) . . . . ?
C2 N2 C16 C21 -84.1(4) . . . . ?
C3 N1 C1 N2 -7.0(3) . . . . ?
C3 N1 C1 N3 172.8(3) . . . . ?
C3 N1 C4 C5 -82.0(4) . . . . ?
C3 N1 C4 C9 97.6(3) . . . . ?
C4 N1 C1 N2 -164.8(3) . . . . ?
C4 N1 C1 N3 15.0(5) . . . . ?
C4 N1 C3 C2 173.4(3) . . . . ?
C4 C5 C6 C7 0.9(5) . . . . ?
C4 C5 C10 C11 117.3(3) . . . . ?
C4 C5 C10 C12 -119.4(3) . . . . ?
C4 C9 C13 C14 -142.7(3) . . . . ?
C4 C9 C13 C15 93.4(4) . . . . ?
C5 C4 C9 C8 1.8(5) . . . . ?
C5 C4 C9 C13 -176.3(3) . . . . ?
C5 C6 C7 C8 0.7(6) . . . . ?
C6 C5 C10 C11 -62.3(4) . . . . ?
C6 C5 C10 C12 61.0(4) . . . . ?
C6 C7 C8 C9 -1.1(6) . . . . ?
C7 C8 C9 C4 -0.1(5) . . . . ?
C7 C8 C9 C13 178.0(3) . . . . ?
C8 C9 C13 C14 39.3(5) . . . . ?
C8 C9 C13 C15 -84.6(4) . . . . ?
C9 C4 C5 C6 -2.2(4) . . . . ?
C9 C4 C5 C10 178.2(3) . . . . ?
C10 C5 C6 C7 -179.5(3) . . . . ?
C16 N2 C1 N1 -168.8(3) . . . . ?
C16 N2 C1 N3 11.3(5) . . . . ?
C16 N2 C2 C3 178.1(3) . . . . ?
C16 C17 C18 C19 2.8(5) . . . . ?
C16 C17 C22 C23 -141.0(4) . . . . ?
C16 C17 C22 C24 96.0(4) . . . . ?
C16 C21 C25 C26 112.1(4) . . . . ?
C16 C21 C25 C27 -123.3(4) . . . . ?
C17 C16 C21 C20 3.4(5) . . . . ?
C17 C16 C21 C25 -176.9(3) . . . . ?
C17 C18 C19 C20 2.0(5) . . . . ?
C18 C17 C22 C23 41.0(5) . . . . ?
C18 C17 C22 C24 -82.1(4) . . . . ?
C18 C19 C20 C21 -4.3(5) . . . . ?
C19 C20 C21 C16 1.6(5) . . . . ?
C19 C20 C21 C25 -178.0(3) . . . . ?
C20 C21 C25 C26 -68.2(4) . . . . ?
C20 C21 C25 C27 56.4(4) . . . . ?
C21 C16 C17 C18 -5.6(5) . . . . ?
C21 C16 C17 C22 176.3(3) . . . . ?
C22 C17 C18 C19 -179.0(3) . . . . ?
