#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:49:43 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252794 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/41/7704114.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_7704114
loop_
_publ_author_name
'Ruiz, Javier'
'Sol, Daniel'
'Mateo, María A'
'Vivanco, Marilín'
'Badía-Laiño, Rosana'
_publ_section_title
;
 A new approach to the synthesis of trinuclear gold(i) imidazolate
 complexes and their silver(i)-induced photoluminescence behavior.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6561
_journal_page_last               6565
_journal_paper_doi               10.1039/d0dt01246g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C36 H39 Au3 N6'
_chemical_formula_sum            'C36 H39 Au3 N6'
_chemical_formula_weight         1146.63
_chemical_name_common            18RPA009
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-09-23 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.987(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.621(2)
_cell_length_b                   14.8023(14)
_cell_length_c                   13.5101(14)
_cell_measurement_reflns_used    9345
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      32.9541
_cell_measurement_theta_min      2.7869
_cell_volume                     3628.6(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker APEX3 software'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            93768
_diffrn_reflns_theta_full        33.21
_diffrn_reflns_theta_max         33.21
_diffrn_reflns_theta_min         2.18
_diffrn_source                   'Incoatec high brillance I\muS microsource'
_diffrn_source_type              'INCOATEC microfocus sealed tube'
_exptl_absorpt_coefficient_mu    12.132
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_correction_T_min  0.06
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.064
_refine_diff_density_max         2.733
_refine_diff_density_min         -1.768
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         13830
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0572
_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)+(0.0305P)²+38.1528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1344
_reflns_number_gt                11162
_reflns_number_total             13830
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01246g2.cif
_cod_data_source_block           18RPA009
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7704114--7704117.cif.
;
_cod_database_code               7704114
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'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.19041(2) 0.45226(2) 0.72987(2) 0.03548(7) Uani d . . . 1.0 . .
N N1 0.1513(4) 0.6184(5) 0.4760(5) 0.0404(14) Uani d . . . 1.0 . .
C C2 0.1958(5) 0.5720(5) 0.5559(6) 0.0365(15) Uani d . . . 1.0 . .
N N3 0.1515(4) 0.5393(5) 0.6126(5) 0.0387(14) Uani d . . . 1.0 . .
C C4 0.0794(5) 0.5635(7) 0.5710(7) 0.051(2) Uani d . . . 1.0 . .
H H4 0.037947 0.548733 0.597866 0.062 Uiso calc U . R 1.0 . .
C C5 0.0777(5) 0.6130(7) 0.4833(7) 0.049(2) Uani d . . . 1.0 . .
C C6 0.1772(4) 0.6590(6) 0.3939(6) 0.0397(17) Uani d . . . 1.0 . .
C C7 0.1976(5) 0.6021(7) 0.3225(6) 0.0458(19) Uani d . . . 1.0 . .
C C8 0.2262(5) 0.6408(7) 0.2455(7) 0.049(2) Uani d . . . 1.0 . .
H H8 0.241696 0.603398 0.197027 0.059 Uiso calc U . R 1.0 . .
C C9 0.2319(5) 0.7338(7) 0.2398(7) 0.049(2) Uani d . . . 1.0 . .
H H9 0.252077 0.759702 0.187689 0.059 Uiso calc U . R 1.0 . .
C C10 0.2090(5) 0.7892(7) 0.3081(7) 0.049(2) Uani d . . . 1.0 . .
H H10 0.211294 0.852924 0.300765 0.059 Uiso calc U . R 1.0 . .
C C11 0.1824(5) 0.7527(6) 0.3885(6) 0.0434(18) Uani d . . . 1.0 . .
C C12 0.1891(6) 0.5016(6) 0.3276(7) 0.049(2) Uani d . . . 1.0 . .
H H12A 0.140121 0.4873 0.338686 0.074 Uiso calc U . R 1.0 . .
H H12B 0.226895 0.477465 0.383817 0.074 Uiso calc U . R 1.0 . .
H H12C 0.194702 0.474471 0.263612 0.074 Uiso calc U . R 1.0 . .
C C13 0.1605(6) 0.8157(7) 0.4633(7) 0.052(2) Uani d . . . 1.0 . .
H H13A 0.113219 0.844031 0.43236 0.078 Uiso calc U . R 1.0 . .
H H13B 0.198249 0.862493 0.482797 0.078 Uiso calc U . R 1.0 . .
H H13C 0.155664 0.781749 0.523771 0.078 Uiso calc U . R 1.0 . .
C C14 0.0152(5) 0.6528(8) 0.4094(8) 0.061(3) Uani d . . . 1.0 . .
H H14A 0.021972 0.718333 0.406496 0.091 Uiso calc U . R 1.0 . .
H H14B -0.030778 0.639889 0.430474 0.091 Uiso calc U . R 1.0 . .
H H14C 0.012878 0.626653 0.342097 0.091 Uiso calc U . R 1.0 . .
Au Au21 0.30363(2) 0.55410(2) 0.58611(2) 0.03571(7) Uani d . . . 1.0 . .
N N21 0.5130(4) 0.4704(5) 0.7261(6) 0.0430(15) Uani d . . . 1.0 . .
C C22 0.4387(5) 0.4718(6) 0.7077(6) 0.0414(17) Uani d . . . 1.0 . .
N N23 0.4138(4) 0.5284(5) 0.6291(6) 0.0447(16) Uani d . . . 1.0 . .
C C24 0.4752(5) 0.5616(6) 0.5999(8) 0.050(2) Uani d . . . 1.0 . .
H H24 0.473904 0.603114 0.545858 0.06 Uiso calc U . R 1.0 . .
C C25 0.5380(5) 0.5266(7) 0.6594(7) 0.048(2) Uani d . . . 1.0 . .
C C26 0.5578(5) 0.4209(7) 0.8078(7) 0.049(2) Uani d . . . 1.0 . .
C C27 0.5756(5) 0.3320(8) 0.7963(9) 0.060(3) Uani d . . . 1.0 . .
C C28 0.6149(6) 0.2875(9) 0.8816(11) 0.071(4) Uani d . . . 1.0 . .
H H28 0.6267 0.225547 0.875846 0.086 Uiso calc U . R 1.0 . .
C C29 0.6374(6) 0.3289(12) 0.9734(12) 0.088(5) Uani d . . . 1.0 . .
H H29 0.664859 0.296344 1.029895 0.106 Uiso calc U . R 1.0 . .
C C30 0.6202(6) 0.4174(12) 0.9836(9) 0.078(4) Uani d . . . 1.0 . .
H H30 0.635581 0.446465 1.047554 0.094 Uiso calc U . R 1.0 . .
C C31 0.5800(5) 0.4655(8) 0.9004(8) 0.058(2) Uani d . . . 1.0 . .
C C32 0.5505(8) 0.2855(9) 0.6946(12) 0.081(4) Uani d . . . 1.0 . .
H H32A 0.496889 0.291224 0.671617 0.122 Uiso calc U . R 1.0 . .
H H32B 0.563924 0.22146 0.70151 0.122 Uiso calc U . R 1.0 . .
H H32C 0.574401 0.313828 0.644825 0.122 Uiso calc U . R 1.0 . .
C C33 0.5585(7) 0.5621(9) 0.9136(10) 0.072(3) Uani d . . . 1.0 . .
H H33A 0.584508 0.60196 0.875398 0.108 Uiso calc U . R 1.0 . .
H H33B 0.571786 0.578188 0.985742 0.108 Uiso calc U . R 1.0 . .
H H33C 0.50519 0.569119 0.888089 0.108 Uiso calc U . R 1.0 . .
C C34 0.6177(5) 0.5409(8) 0.6588(9) 0.062(3) Uani d . . . 1.0 . .
H H34A 0.639891 0.483095 0.646544 0.093 Uiso calc U . R 1.0 . .
H H34B 0.643636 0.565228 0.724568 0.093 Uiso calc U . R 1.0 . .
H H34C 0.621539 0.583598 0.604827 0.093 Uiso calc U . R 1.0 . .
Au Au41 0.37511(2) 0.40464(3) 0.78216(3) 0.04787(9) Uani d . . . 1.0 . .
N N41 0.2018(4) 0.3147(5) 0.9004(5) 0.0405(14) Uani d . . . 1.0 . .
C C42 0.2344(5) 0.3640(5) 0.8358(6) 0.0381(16) Uani d . . . 1.0 . .
N N43 0.3061(4) 0.3408(6) 0.8575(6) 0.0486(17) Uani d . . . 1.0 . .
C C44 0.3180(6) 0.2749(7) 0.9338(8) 0.055(2) Uani d . . . 1.0 . .
H H44 0.363863 0.246873 0.962349 0.066 Uiso calc U . R 1.0 . .
C C45 0.2545(5) 0.2580(6) 0.9595(7) 0.0438(18) Uani d . . . 1.0 . .
C C46A 0.1240(10) 0.3050(18) 0.8904(18) 0.049(5) Uani d . P D 0.507(19) A 1
C C47A 0.0835(11) 0.2480(16) 0.8200(17) 0.051(4) Uani d . P D 0.507(19) A 1
C C48A 0.0095(11) 0.2384(19) 0.8159(15) 0.064(5) Uani d . P D 0.507(19) A 1
H H48A -0.019284 0.198491 0.767827 0.077 Uiso calc U P R 0.507(19) A 1
C C49A -0.0236(13) 0.288(2) 0.8826(18) 0.077(7) Uani d . P D 0.507(19) A 1
H H49A -0.074929 0.281581 0.878913 0.092 Uiso calc U P R 0.507(19) A 1
C C50A 0.0189(12) 0.345(2) 0.9542(18) 0.073(6) Uani d . P D 0.507(19) A 1
H H50A -0.003343 0.379417 0.998635 0.088 Uiso calc U P R 0.507(19) A 1
C C51A 0.0942(11) 0.3512(16) 0.9599(16) 0.053(4) Uani d . P D 0.507(19) A 1
C C52A 0.1151(12) 0.2025(12) 0.7450(15) 0.050(4) Uani d . P D 0.507(19) A 1
H H52A 0.086809 0.147562 0.722095 0.074 Uiso calc U P R 0.507(19) A 1
H H52B 0.166351 0.186352 0.775242 0.074 Uiso calc U P R 0.507(19) A 1
H H52C 0.113437 0.242729 0.68698 0.074 Uiso calc U P R 0.507(19) A 1
C C53A 0.1414(16) 0.4140(16) 1.035(2) 0.068(6) Uani d . P D 0.507(19) A 1
H H53A 0.184032 0.380813 1.07415 0.102 Uiso calc U P R 0.507(19) A 1
H H53B 0.112501 0.438084 1.081395 0.102 Uiso calc U P R 0.507(19) A 1
H H53C 0.158554 0.463939 0.998689 0.102 Uiso calc U P R 0.507(19) A 1
C C46B 0.1257(10) 0.3343(14) 0.9106(16) 0.040(3) Uani d . P D 0.493(19) A 2
C C47B 0.0698(10) 0.2836(15) 0.8531(19) 0.053(4) Uani d . P D 0.493(19) A 2
C C48B -0.0016(11) 0.306(2) 0.855(2) 0.074(6) Uani d . P D 0.493(19) A 2
H H48B -0.041591 0.274064 0.813812 0.089 Uiso calc U P R 0.493(19) A 2
C C49B -0.0152(14) 0.3753(18) 0.919(2) 0.083(7) Uani d . P D 0.493(19) A 2
H H49B -0.064535 0.389664 0.920794 0.099 Uiso calc U P R 0.493(19) A 2
C C50B 0.0425(15) 0.4238(18) 0.9789(17) 0.080(6) Uani d . P D 0.493(19) A 2
H H50B 0.033141 0.472286 1.020373 0.096 Uiso calc U P R 0.493(19) A 2
C C51B 0.1144(13) 0.3993(18) 0.9767(14) 0.059(5) Uani d . P D 0.493(19) A 2
C C52B 0.0820(16) 0.2120(15) 0.786(2) 0.065(6) Uani d . P D 0.493(19) A 2
H H52D 0.063029 0.230375 0.715604 0.097 Uiso calc U P R 0.493(19) A 2
H H52E 0.056303 0.157353 0.800404 0.097 Uiso calc U P R 0.493(19) A 2
H H52F 0.134914 0.199708 0.797716 0.097 Uiso calc U P R 0.493(19) A 2
C C53B 0.180(2) 0.448(2) 1.0416(18) 0.087(8) Uani d . P D 0.493(19) A 2
H H53D 0.212186 0.468972 0.998673 0.131 Uiso calc U P R 0.493(19) A 2
H H53E 0.206685 0.406307 1.093213 0.131 Uiso calc U P R 0.493(19) A 2
H H53F 0.162237 0.499595 1.074883 0.131 Uiso calc U P R 0.493(19) A 2
C C54 0.2357(6) 0.1957(6) 1.0380(7) 0.050(2) Uani d . . . 1.0 . .
H H54A 0.191444 0.160936 1.007584 0.075 Uiso calc U . R 1.0 . .
H H54B 0.226512 0.23133 1.095028 0.075 Uiso calc U . R 1.0 . .
H H54C 0.276882 0.15421 1.062513 0.075 Uiso calc U . R 1.0 . .
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'
Au Au -2.0133 8.8022 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C42 Au1 N3 . . 174.7(3) ?
C2 N1 C5 . . 109.9(7) ?
C2 N1 C6 . . 124.2(7) ?
C5 N1 C6 . . 125.7(7) ?
N3 C2 N1 . . 106.6(7) ?
N3 C2 Au21 . . 124.3(6) ?
N1 C2 Au21 . . 129.1(6) ?
C2 N3 C4 . . 110.0(7) ?
C2 N3 Au1 . . 121.0(5) ?
C4 N3 Au1 . . 128.5(6) ?
N3 C4 C5 . . 108.5(8) ?
N3 C4 H4 . . 125.7 ?
C5 C4 H4 . . 125.7 ?
C4 C5 N1 . . 104.9(7) ?
C4 C5 C14 . . 130.7(8) ?
N1 C5 C14 . . 124.5(8) ?
C11 C6 C7 . . 122.1(8) ?
C11 C6 N1 . . 119.7(8) ?
C7 C6 N1 . . 118.2(8) ?
C8 C7 C6 . . 118.5(9) ?
C8 C7 C12 . . 120.2(9) ?
C6 C7 C12 . . 121.2(8) ?
C9 C8 C7 . . 119.8(9) ?
C9 C8 H8 . . 120.1 ?
C7 C8 H8 . . 120.1 ?
C10 C9 C8 . . 121.2(8) ?
C10 C9 H9 . . 119.4 ?
C8 C9 H9 . . 119.4 ?
C9 C10 C11 . . 120.6(9) ?
C9 C10 H10 . . 119.7 ?
C11 C10 H10 . . 119.7 ?
C6 C11 C10 . . 117.7(9) ?
C6 C11 C13 . . 123.5(8) ?
C10 C11 C13 . . 118.8(8) ?
C7 C12 H12A . . 109.5 ?
C7 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C7 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C11 C13 H13A . . 109.5 ?
C11 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C11 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C5 C14 H14A . . 109.5 ?
C5 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C5 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C2 Au21 N23 . . 174.5(3) ?
C22 N21 C25 . . 110.6(7) ?
C22 N21 C26 . . 123.2(7) ?
C25 N21 C26 . . 126.1(7) ?
N21 C22 N23 . . 108.1(7) ?
N21 C22 Au41 . . 127.0(6) ?
N23 C22 Au41 . . 124.8(6) ?
C22 N23 C24 . . 106.6(7) ?
C22 N23 Au21 . . 119.0(6) ?
C24 N23 Au21 . . 134.2(6) ?
C25 C24 N23 . . 110.5(8) ?
C25 C24 H24 . . 124.7 ?
N23 C24 H24 . . 124.7 ?
C24 C25 N21 . . 104.1(8) ?
C24 C25 C34 . . 131.3(9) ?
N21 C25 C34 . . 124.5(8) ?
C27 C26 C31 . . 121.6(10) ?
C27 C26 N21 . . 121.2(10) ?
C31 C26 N21 . . 117.1(9) ?
C26 C27 C28 . . 117.3(12) ?
C26 C27 C32 . . 120.3(10) ?
C28 C27 C32 . . 122.4(12) ?
C29 C28 C27 . . 122.6(13) ?
C29 C28 H28 . . 118.7 ?
C27 C28 H28 . . 118.7 ?
C28 C29 C30 . . 119.6(11) ?
C28 C29 H29 . . 120.2 ?
C30 C29 H29 . . 120.2 ?
C29 C30 C31 . . 120.2(13) ?
C29 C30 H30 . . 119.9 ?
C31 C30 H30 . . 119.9 ?
C26 C31 C30 . . 118.6(12) ?
C26 C31 C33 . . 121.5(10) ?
C30 C31 C33 . . 119.8(12) ?
C27 C32 H32A . . 109.5 ?
C27 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C27 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C31 C33 H33A . . 109.5 ?
C31 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C31 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C25 C34 H34A . . 109.5 ?
C25 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C25 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C22 Au41 N43 . . 177.1(3) ?
C42 N41 C45 . . 109.1(7) ?
C42 N41 C46A . . 125.0(12) ?
C45 N41 C46A . . 124.0(13) ?
C42 N41 C46B . . 121.4(10) ?
C45 N41 C46B . . 128.8(10) ?
N43 C42 N41 . . 106.4(7) ?
N43 C42 Au1 . . 123.8(6) ?
N41 C42 Au1 . . 129.8(6) ?
C42 N43 C44 . . 108.9(7) ?
C42 N43 Au41 . . 118.5(5) ?
C44 N43 Au41 . . 132.5(6) ?
C45 C44 N43 . . 108.7(8) ?
C45 C44 H44 . . 125.6 ?
N43 C44 H44 . . 125.6 ?
C44 C45 N41 . . 106.8(7) ?
C44 C45 C54 . . 131.4(9) ?
N41 C45 C54 . . 121.7(8) ?
C47A C46A C51A . . 122.5(18) ?
C47A C46A N41 . . 121.2(18) ?
C51A C46A N41 . . 116.2(17) ?
C46A C47A C48A . . 119.(2) ?
C46A C47A C52A . . 121.8(17) ?
C48A C47A C52A . . 119.(2) ?
C47A C48A C49A . . 120.(2) ?
C47A C48A H48A . . 119.9 ?
C49A C48A H48A . . 119.9 ?
C50A C49A C48A . . 119.9(19) ?
C50A C49A H49A . . 120.0 ?
C48A C49A H49A . . 120.0 ?
C51A C50A C49A . . 119.(2) ?
C51A C50A H50A . . 120.4 ?
C49A C50A H50A . . 120.4 ?
C46A C51A C50A . . 119.(2) ?
C46A C51A C53A . . 120.2(18) ?
C50A C51A C53A . . 121.(2) ?
C47A C52A H52A . . 109.5 ?
C47A C52A H52B . . 109.5 ?
H52A C52A H52B . . 109.5 ?
C47A C52A H52C . . 109.5 ?
H52A C52A H52C . . 109.5 ?
H52B C52A H52C . . 109.5 ?
C51A C53A H53A . . 109.5 ?
C51A C53A H53B . . 109.5 ?
H53A C53A H53B . . 109.5 ?
C51A C53A H53C . . 109.5 ?
H53A C53A H53C . . 109.5 ?
H53B C53A H53C . . 109.5 ?
C51B C46B C47B . . 123.2(19) ?
C51B C46B N41 . . 119.4(17) ?
C47B C46B N41 . . 117.4(16) ?
C46B C47B C48B . . 118.(2) ?
C46B C47B C52B . . 123.3(19) ?
C48B C47B C52B . . 119.(2) ?
C47B C48B C49B . . 120.(2) ?
C47B C48B H48B . . 120.1 ?
C49B C48B H48B . . 120.1 ?
C50B C49B C48B . . 121.(2) ?
C50B C49B H49B . . 119.5 ?
C48B C49B H49B . . 119.5 ?
C49B C50B C51B . . 118.(2) ?
C49B C50B H50B . . 120.9 ?
C51B C50B H50B . . 120.9 ?
C46B C51B C50B . . 119.(2) ?
C46B C51B C53B . . 119.6(18) ?
C50B C51B C53B . . 121.(2) ?
C47B C52B H52D . . 109.5 ?
C47B C52B H52E . . 109.5 ?
H52D C52B H52E . . 109.5 ?
C47B C52B H52F . . 109.5 ?
H52D C52B H52F . . 109.5 ?
H52E C52B H52F . . 109.5 ?
C51B C53B H53D . . 109.5 ?
C51B C53B H53E . . 109.5 ?
H53D C53B H53E . . 109.5 ?
C51B C53B H53F . . 109.5 ?
H53D C53B H53F . . 109.5 ?
H53E C53B H53F . . 109.5 ?
C45 C54 H54A . . 109.5 ?
C45 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
C45 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C42 . 1.974(8) ?
Au1 N3 . 2.045(7) ?
N1 C2 . 1.387(10) ?
N1 C5 . 1.397(11) ?
N1 C6 . 1.437(10) ?
C2 N3 . 1.337(10) ?
C2 Au21 . 1.974(8) ?
N3 C4 . 1.380(11) ?
C4 C5 . 1.387(12) ?
C4 H4 . 0.95 ?
C5 C14 . 1.476(12) ?
C6 C11 . 1.394(12) ?
C6 C7 . 1.395(13) ?
C7 C8 . 1.394(12) ?
C7 C12 . 1.499(13) ?
C8 C9 . 1.384(14) ?
C8 H8 . 0.95 ?
C9 C10 . 1.372(14) ?
C9 H9 . 0.95 ?
C10 C11 . 1.400(12) ?
C10 H10 . 0.95 ?
C11 C13 . 1.497(13) ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
Au21 N23 . 2.039(7) ?
N21 C22 . 1.349(10) ?
N21 C25 . 1.380(11) ?
N21 C26 . 1.428(11) ?
C22 N23 . 1.350(10) ?
C22 Au41 . 1.986(8) ?
N23 C24 . 1.381(11) ?
C24 C25 . 1.364(13) ?
C24 H24 . 0.95 ?
C25 C34 . 1.501(12) ?
C26 C27 . 1.374(15) ?
C26 C31 . 1.392(15) ?
C27 C28 . 1.385(16) ?
C27 C32 . 1.514(19) ?
C28 C29 . 1.36(2) ?
C28 H28 . 0.95 ?
C29 C30 . 1.36(2) ?
C29 H29 . 0.95 ?
C30 C31 . 1.398(15) ?
C30 H30 . 0.95 ?
C31 C33 . 1.507(17) ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
Au41 N43 . 2.042(7) ?
N41 C42 . 1.378(10) ?
N41 C45 . 1.398(11) ?
N41 C46A . 1.432(19) ?
N41 C46B . 1.483(18) ?
C42 N43 . 1.346(11) ?
N43 C44 . 1.400(11) ?
C44 C45 . 1.328(13) ?
C44 H44 . 0.95 ?
C45 C54 . 1.505(12) ?
C46A C47A . 1.37(2) ?
C46A C51A . 1.38(2) ?
C47A C48A . 1.37(2) ?
C47A C52A . 1.45(3) ?
C48A C49A . 1.40(3) ?
C48A H48A . 0.95 ?
C49A C50A . 1.39(3) ?
C49A H49A . 0.95 ?
C50A C51A . 1.39(3) ?
C50A H50A . 0.95 ?
C51A C53A . 1.51(3) ?
C52A H52A . 0.98 ?
C52A H52B . 0.98 ?
C52A H52C . 0.98 ?
C53A H53A . 0.98 ?
C53A H53B . 0.98 ?
C53A H53C . 0.98 ?
C46B C51B . 1.36(2) ?
C46B C47B . 1.37(2) ?
C47B C48B . 1.38(3) ?
C47B C52B . 1.44(3) ?
C48B C49B . 1.40(4) ?
C48B H48B . 0.95 ?
C49B C50B . 1.39(4) ?
C49B H49B . 0.95 ?
C50B C51B . 1.39(3) ?
C50B H50B . 0.95 ?
C51B C53B . 1.51(3) ?
C52B H52D . 0.98 ?
C52B H52E . 0.98 ?
C52B H52F . 0.98 ?
C53B H53D . 0.98 ?
C53B H53E . 0.98 ?
C53B H53F . 0.98 ?
C54 H54A . 0.98 ?
C54 H54B . 0.98 ?
C54 H54C . 0.98 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 C2 N3 . . . . -0.7(10) ?
C6 N1 C2 N3 . . . . -175.8(8) ?
C5 N1 C2 Au21 . . . . 179.1(7) ?
C6 N1 C2 Au21 . . . . 4.1(12) ?
N1 C2 N3 C4 . . . . 0.0(10) ?
Au21 C2 N3 C4 . . . . -179.9(7) ?
N1 C2 N3 Au1 . . . . 172.3(5) ?
Au21 C2 N3 Au1 . . . . -7.6(9) ?
C2 N3 C4 C5 . . . . 0.7(11) ?
Au1 N3 C4 C5 . . . . -170.8(7) ?
N3 C4 C5 N1 . . . . -1.1(12) ?
N3 C4 C5 C14 . . . . 178.4(11) ?
C2 N1 C5 C4 . . . . 1.1(11) ?
C6 N1 C5 C4 . . . . 176.1(9) ?
C2 N1 C5 C14 . . . . -178.4(10) ?
C6 N1 C5 C14 . . . . -3.4(16) ?
C2 N1 C6 C11 . . . . -107.7(9) ?
C5 N1 C6 C11 . . . . 78.0(12) ?
C2 N1 C6 C7 . . . . 71.3(11) ?
C5 N1 C6 C7 . . . . -103.0(11) ?
C11 C6 C7 C8 . . . . 2.1(13) ?
N1 C6 C7 C8 . . . . -176.9(8) ?
C11 C6 C7 C12 . . . . -177.9(8) ?
N1 C6 C7 C12 . . . . 3.2(12) ?
C6 C7 C8 C9 . . . . -1.7(13) ?
C12 C7 C8 C9 . . . . 178.2(9) ?
C7 C8 C9 C10 . . . . -0.8(14) ?
C8 C9 C10 C11 . . . . 3.1(14) ?
C7 C6 C11 C10 . . . . 0.1(13) ?
N1 C6 C11 C10 . . . . 179.0(7) ?
C7 C6 C11 C13 . . . . 179.5(8) ?
N1 C6 C11 C13 . . . . -1.6(12) ?
C9 C10 C11 C6 . . . . -2.6(13) ?
C9 C10 C11 C13 . . . . 177.9(9) ?
C25 N21 C22 N23 . . . . 0.1(11) ?
C26 N21 C22 N23 . . . . 176.7(8) ?
C25 N21 C22 Au41 . . . . -179.3(7) ?
C26 N21 C22 Au41 . . . . -2.6(14) ?
N21 C22 N23 C24 . . . . 0.0(10) ?
Au41 C22 N23 C24 . . . . 179.4(7) ?
N21 C22 N23 Au21 . . . . -175.8(6) ?
Au41 C22 N23 Au21 . . . . 3.6(11) ?
C22 N23 C24 C25 . . . . -0.1(11) ?
Au21 N23 C24 C25 . . . . 174.8(7) ?
N23 C24 C25 N21 . . . . 0.2(11) ?
N23 C24 C25 C34 . . . . 180.0(11) ?
C22 N21 C25 C24 . . . . -0.2(11) ?
C26 N21 C25 C24 . . . . -176.7(9) ?
C22 N21 C25 C34 . . . . -180.0(10) ?
C26 N21 C25 C34 . . . . 3.5(16) ?
C22 N21 C26 C27 . . . . 87.8(12) ?
C25 N21 C26 C27 . . . . -96.1(12) ?
C22 N21 C26 C31 . . . . -89.5(12) ?
C25 N21 C26 C31 . . . . 86.6(12) ?
C31 C26 C27 C28 . . . . 1.7(14) ?
N21 C26 C27 C28 . . . . -175.5(9) ?
C31 C26 C27 C32 . . . . 179.8(10) ?
N21 C26 C27 C32 . . . . 2.7(14) ?
C26 C27 C28 C29 . . . . -1.6(16) ?
C32 C27 C28 C29 . . . . -179.7(11) ?
C27 C28 C29 C30 . . . . 0.9(18) ?
C28 C29 C30 C31 . . . . -0.2(18) ?
C27 C26 C31 C30 . . . . -1.1(15) ?
N21 C26 C31 C30 . . . . 176.2(9) ?
C27 C26 C31 C33 . . . . -178.1(10) ?
N21 C26 C31 C33 . . . . -0.9(14) ?
C29 C30 C31 C26 . . . . 0.3(17) ?
C29 C30 C31 C33 . . . . 177.4(11) ?
C45 N41 C42 N43 . . . . -2.4(9) ?
C46A N41 C42 N43 . . . . -167.1(13) ?
C46B N41 C42 N43 . . . . 169.3(11) ?
C45 N41 C42 Au1 . . . . 177.5(6) ?
C46A N41 C42 Au1 . . . . 12.7(16) ?
C46B N41 C42 Au1 . . . . -10.8(15) ?
N41 C42 N43 C44 . . . . 1.8(10) ?
Au1 C42 N43 C44 . . . . -178.1(7) ?
N41 C42 N43 Au41 . . . . -176.9(6) ?
Au1 C42 N43 Au41 . . . . 3.2(10) ?
C42 N43 C44 C45 . . . . -0.5(12) ?
Au41 N43 C44 C45 . . . . 177.9(7) ?
N43 C44 C45 N41 . . . . -1.0(11) ?
N43 C44 C45 C54 . . . . -178.3(9) ?
C42 N41 C45 C44 . . . . 2.1(10) ?
C46A N41 C45 C44 . . . . 167.0(13) ?
C46B N41 C45 C44 . . . . -168.8(13) ?
C42 N41 C45 C54 . . . . 179.8(8) ?
C46A N41 C45 C54 . . . . -15.3(16) ?
C46B N41 C45 C54 . . . . 8.9(17) ?
C42 N41 C46A C47A . . . . 77.(3) ?
C45 N41 C46A C47A . . . . -86.(2) ?
C42 N41 C46A C51A . . . . -107.(2) ?
C45 N41 C46A C51A . . . . 90.(2) ?
C51A C46A C47A C48A . . . . 2.(4) ?
N41 C46A C47A C48A . . . . 177.6(19) ?
C51A C46A C47A C52A . . . . 178.(2) ?
N41 C46A C47A C52A . . . . -7.(3) ?
C46A C47A C48A C49A . . . . 1.(3) ?
C52A C47A C48A C49A . . . . -175.(2) ?
C47A C48A C49A C50A . . . . -1.(4) ?
C48A C49A C50A C51A . . . . -1.(4) ?
C47A C46A C51A C50A . . . . -5.(4) ?
N41 C46A C51A C50A . . . . 180.(2) ?
C47A C46A C51A C53A . . . . -179.(2) ?
N41 C46A C51A C53A . . . . 5.(3) ?
C49A C50A C51A C46A . . . . 4.(4) ?
C49A C50A C51A C53A . . . . 179.(2) ?
C42 N41 C46B C51B . . . . -85.(2) ?
C45 N41 C46B C51B . . . . 84.(2) ?
C42 N41 C46B C47B . . . . 95.7(19) ?
C45 N41 C46B C47B . . . . -94.3(19) ?
C51B C46B C47B C48B . . . . 7.(3) ?
N41 C46B C47B C48B . . . . -174.7(19) ?
C51B C46B C47B C52B . . . . -177.(2) ?
N41 C46B C47B C52B . . . . 2.(3) ?
C46B C47B C48B C49B . . . . -3.(4) ?
C52B C47B C48B C49B . . . . -180.(2) ?
C47B C48B C49B C50B . . . . 1.(4) ?
C48B C49B C50B C51B . . . . -2.(4) ?
C47B C46B C51B C50B . . . . -8.(3) ?
N41 C46B C51B C50B . . . . 173.7(18) ?
C47B C46B C51B C53B . . . . 176.(2) ?
N41 C46B C51B C53B . . . . -2.(3) ?
C49B C50B C51B C46B . . . . 5.(3) ?
C49B C50B C51B C53B . . . . -179.(2) ?
