#------------------------------------------------------------------------------
#$Date: 2021-12-16 13:43:25 +0200 (Thu, 16 Dec 2021) $
#$Revision: 271475 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/46/4304647.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_4304647
loop_
_publ_author_name
'Manoja K. Samantaray'
'Keliang Pang'
'Mobin M. Shaikh'
'Prasenjit Ghosh'
_publ_section_title
;
From Large 12-Membered Macrometallacycles to Ionic (NHC)2M+Cl- Type
Complexes of Gold and Silver by Modulation of the N-Substituent of
Amido-Functionalized N-Heterocyclic Carbene (NHC) Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4153
_journal_page_last               4165
_journal_paper_doi               10.1021/ic702186g
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C43.33333 H62 Au2 N6.66667 O2'
_chemical_formula_weight         1102.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.295(7)
_cell_angle_beta                 95.024(10)
_cell_angle_gamma                104.362(9)
_cell_formula_units_Z            3
_cell_length_a                   10.4137(17)
_cell_length_b                   14.9079(9)
_cell_length_c                   23.467(2)
_cell_measurement_reflns_used    36861
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.2298
_cell_measurement_theta_min      3.0413
_cell_volume                     3318.1(7)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.980
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            53685
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    6.666
_exptl_absorpt_correction_T_max  0.0837
_exptl_absorpt_correction_T_min  0.1757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.378
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    RIDING
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         18958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0214P)²+7.5299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0616
_reflns_number_gt                15788
_reflns_number_total             18958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702186g-file010.cif
_cod_data_source_block           pg075
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

2021-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C130 H186 Au6 N20 O6'
_cod_original_formula_weight         3306.79
_cod_original_formula_units_Z            1
_cod_original_cell_volume        3318.1(6)
_cod_database_code               4304647
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.134474(13) 0.623267(9) 0.325836(6) 0.01750(3) Uani 1 1 d . . .
Au2 Au 0.473142(13) 0.788740(9) 0.388866(6) 0.01706(3) Uani 1 1 d . . .
Au3 Au 0.165360(14) 0.100875(10) 0.045267(6) 0.02203(3) Uani 1 1 d . . .
N1 N -0.0198(3) 0.6874(2) 0.23719(14) 0.0209(6) Uani 1 1 d . . .
N2 N 0.0933(3) 0.8089(2) 0.31526(13) 0.0171(5) Uani 1 1 d . . .
N3 N 0.4324(3) 0.8801(2) 0.34532(13) 0.0170(5) Uani 1 1 d . . .
N4 N 0.6638(3) 0.7073(2) 0.44932(14) 0.0215(6) Uani 1 1 d . . .
N5 N 0.4604(3) 0.6562(2) 0.46258(13) 0.0184(6) Uani 1 1 d . . .
N6 N 0.1787(3) 0.5202(2) 0.35869(14) 0.0206(6) Uani 1 1 d . . .
N7 N 0.2726(4) 0.0479(2) 0.15255(16) 0.0335(8) Uani 1 1 d . . .
N8 N 0.0553(4) 0.0123(2) 0.13520(14) 0.0278(7) Uani 1 1 d . . .
N9 N 0.1685(3) 0.1656(2) -0.01984(13) 0.0204(6) Uani 1 1 d . . .
O1 O 0.3121(3) 0.96891(18) 0.31094(12) 0.0245(5) Uani 1 1 d . . .
O2 O 0.2703(3) 0.45869(19) 0.42563(13) 0.0318(6) Uani 1 1 d . . .
O3 O 0.1495(3) 0.1688(2) -0.11725(12) 0.0319(6) Uani 1 1 d . . .
C1 C 0.0696(3) 0.7113(2) 0.28863(15) 0.0164(6) Uani 1 1 d . . .
C2 C 0.0212(4) 0.8466(3) 0.28130(17) 0.0240(7) Uani 1 1 d . . .
H2 H 0.0218 0.9132 0.2906 0.029 Uiso 1 1 calc R . .
C3 C -0.0508(4) 0.7707(3) 0.23224(17) 0.0253(8) Uani 1 1 d . . .
H3 H -0.1110 0.7736 0.2004 0.030 Uiso 1 1 calc R . .
C4 C -0.0772(4) 0.5866(3) 0.19114(17) 0.0278(8) Uani 1 1 d . . .
C5 C 0.0367(5) 0.5434(4) 0.1730(2) 0.0442(11) Uani 1 1 d . . .
H5A H 0.0973 0.5858 0.1557 0.066 Uiso 1 1 calc R . .
H5B H -0.0006 0.4779 0.1427 0.066 Uiso 1 1 calc R . .
H5C H 0.0869 0.5386 0.2088 0.066 Uiso 1 1 calc R . .
C6 C -0.1717(5) 0.5222(3) 0.2188(2) 0.0367(10) Uani 1 1 d . . .
H6A H -0.1217 0.5187 0.2551 0.055 Uiso 1 1 calc R . .
H6B H -0.2089 0.4561 0.1892 0.055 Uiso 1 1 calc R . .
H6C H -0.2452 0.5504 0.2299 0.055 Uiso 1 1 calc R . .
C7 C -0.1556(5) 0.5931(4) 0.1354(2) 0.0432(11) Uani 1 1 d . . .
H7A H -0.2333 0.6161 0.1464 0.065 Uiso 1 1 calc R . .
H7B H -0.1868 0.5282 0.1042 0.065 Uiso 1 1 calc R . .
H7C H -0.0972 0.6393 0.1198 0.065 Uiso 1 1 calc R . .
C8 C 0.2038(3) 0.8696(2) 0.36532(15) 0.0173(6) Uani 1 1 d . . .
H8A H 0.2281 0.8297 0.3892 0.021 Uiso 1 1 calc R . .
H8B H 0.1764 0.9238 0.3925 0.021 Uiso 1 1 calc R . .
C9 C 0.3246(3) 0.9112(2) 0.33833(15) 0.0173(6) Uani 1 1 d . . .
C10 C 0.5462(3) 0.9207(2) 0.32091(15) 0.0180(6) Uani 1 1 d . . .
C11 C 0.6342(4) 1.0140(3) 0.35444(17) 0.0236(7) Uani 1 1 d . . .
C12 C 0.6078(5) 1.0742(3) 0.4144(2) 0.0372(10) Uani 1 1 d . . .
H12 H 0.5375 1.0297 0.4279 0.045 Uiso 1 1 calc R . .
C13 C 0.5526(5) 1.1551(4) 0.4067(3) 0.0580(16) Uani 1 1 d . . .
H13A H 0.6228 1.2037 0.3976 0.087 Uiso 1 1 calc R . .
H13B H 0.5234 1.1869 0.4441 0.087 Uiso 1 1 calc R . .
H13C H 0.4757 1.1274 0.3732 0.087 Uiso 1 1 calc R . .
C14 C 0.7322(6) 1.1163(4) 0.4641(2) 0.0538(14) Uani 1 1 d . . .
H14A H 0.7699 1.0634 0.4670 0.081 Uiso 1 1 calc R . .
H14B H 0.7071 1.1469 0.5029 0.081 Uiso 1 1 calc R . .
H14C H 0.7996 1.1656 0.4542 0.081 Uiso 1 1 calc R . .
C15 C 0.7453(4) 1.0501(3) 0.3305(2) 0.0323(9) Uani 1 1 d . . .
H15 H 0.8057 1.1130 0.3524 0.039 Uiso 1 1 calc R . .
C16 C 0.7697(4) 0.9971(3) 0.2758(2) 0.0336(9) Uani 1 1 d . . .
H16 H 0.8452 1.0241 0.2599 0.040 Uiso 1 1 calc R . .
C17 C 0.6851(4) 0.9050(3) 0.24406(19) 0.0312(9) Uani 1 1 d . . .
H17 H 0.7035 0.8686 0.2066 0.037 Uiso 1 1 calc R . .
C18 C 0.5723(4) 0.8642(3) 0.26614(16) 0.0235(7) Uani 1 1 d . . .
C19 C 0.4770(5) 0.7634(3) 0.23114(18) 0.0350(10) Uani 1 1 d . . .
H19 H 0.4338 0.7361 0.2611 0.042 Uiso 1 1 calc R . .
C20 C 0.5497(6) 0.6916(3) 0.1969(2) 0.0493(13) Uani 1 1 d . . .
H20A H 0.5890 0.7147 0.1656 0.074 Uiso 1 1 calc R . .
H20B H 0.4852 0.6264 0.1780 0.074 Uiso 1 1 calc R . .
H20C H 0.6212 0.6879 0.2254 0.074 Uiso 1 1 calc R . .
C21 C 0.3659(5) 0.7710(4) 0.1880(2) 0.0478(12) Uani 1 1 d . . .
H21A H 0.3168 0.8136 0.2110 0.072 Uiso 1 1 calc R . .
H21B H 0.3037 0.7056 0.1668 0.072 Uiso 1 1 calc R . .
H21C H 0.4053 0.7988 0.1584 0.072 Uiso 1 1 calc R . .
C22 C 0.5365(3) 0.7102(2) 0.43452(15) 0.0179(6) Uani 1 1 d . . .
C23 C 0.5386(4) 0.6202(3) 0.49563(17) 0.0247(8) Uani 1 1 d . . .
H23 H 0.5081 0.5805 0.5196 0.030 Uiso 1 1 calc R . .
C24 C 0.6650(4) 0.6517(3) 0.48758(17) 0.0259(8) Uani 1 1 d . . .
H24 H 0.7415 0.6387 0.5047 0.031 Uiso 1 1 calc R . .
C25 C 0.7842(4) 0.7528(3) 0.4256(2) 0.0306(9) Uani 1 1 d . . .
C26 C 0.8103(5) 0.8637(3) 0.4469(3) 0.0477(13) Uani 1 1 d . . .
H26A H 0.7344 0.8799 0.4288 0.072 Uiso 1 1 calc R . .
H26B H 0.8930 0.8941 0.4345 0.072 Uiso 1 1 calc R . .
H26C H 0.8203 0.8885 0.4912 0.072 Uiso 1 1 calc R . .
C27 C 0.7545(5) 0.7084(4) 0.3568(2) 0.0467(12) Uani 1 1 d . . .
H27A H 0.7349 0.6369 0.3450 0.070 Uiso 1 1 calc R . .
H27B H 0.8330 0.7347 0.3402 0.070 Uiso 1 1 calc R . .
H27C H 0.6766 0.7249 0.3408 0.070 Uiso 1 1 calc R . .
C28 C 0.9082(4) 0.7285(4) 0.4503(2) 0.0426(11) Uani 1 1 d . . .
H28A H 0.9273 0.7569 0.4947 0.064 Uiso 1 1 calc R . .
H28B H 0.9859 0.7561 0.4338 0.064 Uiso 1 1 calc R . .
H28C H 0.8904 0.6572 0.4384 0.064 Uiso 1 1 calc R . .
C29 C 0.3144(4) 0.6318(2) 0.45486(16) 0.0208(7) Uani 1 1 d . . .
H29A H 0.2834 0.6791 0.4393 0.025 Uiso 1 1 calc R . .
H29B H 0.2859 0.6367 0.4945 0.025 Uiso 1 1 calc R . .
C30 C 0.2503(4) 0.5277(3) 0.41051(17) 0.0223(7) Uani 1 1 d . . .
C31 C 0.1114(4) 0.4232(3) 0.31677(18) 0.0275(8) Uani 1 1 d . . .
C32 C -0.0143(5) 0.3732(3) 0.3246(2) 0.0402(11) Uani 1 1 d . . .
C33 C -0.0774(5) 0.4158(4) 0.3789(3) 0.0530(14) Uani 1 1 d . . .
H33 H -0.0289 0.4874 0.3963 0.064 Uiso 1 1 calc R . .
C34 C -0.0560(6) 0.3713(5) 0.4283(3) 0.0666(17) Uani 1 1 d . . .
H34A H -0.1061 0.3015 0.4136 0.100 Uiso 1 1 calc R . .
H34B H -0.0884 0.4051 0.4642 0.100 Uiso 1 1 calc R . .
H34C H 0.0401 0.3788 0.4388 0.100 Uiso 1 1 calc R . .
C35 C -0.2258(7) 0.4066(6) 0.3617(4) 0.085(2) Uani 1 1 d . . .
H35A H -0.2362 0.4393 0.3317 0.128 Uiso 1 1 calc R . .
H35B H -0.2598 0.4376 0.3979 0.128 Uiso 1 1 calc R . .
H35C H -0.2769 0.3371 0.3444 0.128 Uiso 1 1 calc R . .
C36 C -0.0798(6) 0.2819(4) 0.2811(3) 0.0629(18) Uani 1 1 d . . .
H36 H -0.1654 0.2458 0.2853 0.076 Uiso 1 1 calc R . .
C37 C -0.0241(8) 0.2437(4) 0.2332(3) 0.075(2) Uani 1 1 d . . .
H37 H -0.0698 0.1806 0.2049 0.090 Uiso 1 1 calc R . .
C38 C 0.0962(8) 0.2941(4) 0.2247(2) 0.0660(19) Uani 1 1 d . . .
H38 H 0.1312 0.2671 0.1896 0.079 Uiso 1 1 calc R . .
C39 C 0.1696(6) 0.3850(3) 0.2667(2) 0.0412(11) Uani 1 1 d . . .
C40 C 0.3056(7) 0.4413(4) 0.2583(3) 0.0587(15) Uani 1 1 d . . .
H40 H 0.3113 0.5126 0.2744 0.070 Uiso 1 1 calc R . .
C41 C 0.4202(7) 0.4264(6) 0.2959(3) 0.079(2) Uani 1 1 d . . .
H41A H 0.4101 0.4458 0.3386 0.119 Uiso 1 1 calc R . .
H41B H 0.5064 0.4666 0.2916 0.119 Uiso 1 1 calc R . .
H41C H 0.4178 0.3571 0.2817 0.119 Uiso 1 1 calc R . .
C42 C 0.3272(9) 0.4202(5) 0.1928(3) 0.090(3) Uani 1 1 d . . .
H42A H 0.3328 0.3529 0.1766 0.135 Uiso 1 1 calc R . .
H42B H 0.4111 0.4663 0.1912 0.135 Uiso 1 1 calc R . .
H42C H 0.2516 0.4278 0.1686 0.135 Uiso 1 1 calc R . .
C43 C 0.1663(4) 0.0481(3) 0.11423(17) 0.0256(8) Uani 1 1 d . . .
C44 C 0.2238(5) 0.0127(3) 0.19759(19) 0.0411(11) Uani 1 1 d . . .
H44 H 0.2765 0.0059 0.2304 0.049 Uiso 1 1 calc R . .
C45 C 0.0898(5) -0.0098(3) 0.18632(18) 0.0384(10) Uani 1 1 d . . .
H45 H 0.0295 -0.0362 0.2093 0.046 Uiso 1 1 calc R . .
C46 C 0.4184(5) 0.0805(3) 0.1479(2) 0.0415(11) Uani 1 1 d . . .
C47 C 0.4389(6) 0.0223(4) 0.0860(3) 0.0617(16) Uani 1 1 d . . .
H47A H 0.4089 -0.0480 0.0805 0.092 Uiso 1 1 calc R . .
H47B H 0.5346 0.0413 0.0832 0.092 Uiso 1 1 calc R . .
H47C H 0.3866 0.0358 0.0545 0.092 Uiso 1 1 calc R . .
C48 C 0.4587(5) 0.1907(3) 0.1575(3) 0.0501(13) Uani 1 1 d . . .
H48A H 0.4051 0.2032 0.1259 0.075 Uiso 1 1 calc R . .
H48B H 0.5545 0.2132 0.1556 0.075 Uiso 1 1 calc R . .
H48C H 0.4424 0.2262 0.1974 0.075 Uiso 1 1 calc R . .
C49 C 0.5026(6) 0.0623(5) 0.1976(4) 0.084(2) Uani 1 1 d . . .
H49A H 0.4915 0.1021 0.2374 0.127 Uiso 1 1 calc R . .
H49B H 0.5977 0.0805 0.1936 0.127 Uiso 1 1 calc R . .
H49C H 0.4728 -0.0073 0.1937 0.127 Uiso 1 1 calc R . .
C50 C 0.1396(4) 0.1245(3) -0.07998(16) 0.0227(7) Uani 1 1 d . . .
C51 C 0.0839(4) 0.0120(3) -0.10526(18) 0.0282(8) Uani 1 1 d . . .
H51A H 0.1383 -0.0155 -0.1346 0.034 Uiso 1 1 calc R . .
H51B H 0.0874 -0.0158 -0.0720 0.034 Uiso 1 1 calc R . .
C52 C 0.1961(4) 0.2711(3) 0.00220(15) 0.0203(7) Uani 1 1 d . . .
C53 C 0.0863(4) 0.3097(3) 0.00535(17) 0.0259(8) Uani 1 1 d . . .
C54 C -0.0576(4) 0.2431(3) -0.0113(2) 0.0341(9) Uani 1 1 d . . .
H54 H -0.0516 0.1749 -0.0300 0.041 Uiso 1 1 calc R . .
C55 C -0.1183(6) 0.2435(5) 0.0447(3) 0.073(2) Uani 1 1 d . . .
H55A H -0.1334 0.3075 0.0631 0.110 Uiso 1 1 calc R . .
H55B H -0.0568 0.2316 0.0738 0.110 Uiso 1 1 calc R . .
H55C H -0.2043 0.1919 0.0337 0.110 Uiso 1 1 calc R . .
C56 C -0.1438(6) 0.2619(7) -0.0580(4) 0.114(4) Uani 1 1 d . . .
H56A H -0.1513 0.3288 -0.0422 0.171 Uiso 1 1 calc R . .
H56B H -0.2335 0.2148 -0.0678 0.171 Uiso 1 1 calc R . .
H56C H -0.1032 0.2546 -0.0946 0.171 Uiso 1 1 calc R . .
C57 C 0.1129(5) 0.4110(3) 0.0252(2) 0.0364(10) Uani 1 1 d . . .
H57 H 0.0399 0.4387 0.0274 0.044 Uiso 1 1 calc R . .
C58 C 0.2430(5) 0.4723(3) 0.0420(2) 0.0419(11) Uani 1 1 d . . .
H58 H 0.2590 0.5415 0.0549 0.050 Uiso 1 1 calc R . .
C59 C 0.3496(5) 0.4326(3) 0.0400(2) 0.0369(10) Uani 1 1 d . . .
H59 H 0.4389 0.4751 0.0521 0.044 Uiso 1 1 calc R . .
C60 C 0.3288(4) 0.3316(3) 0.02071(17) 0.0250(7) Uani 1 1 d . . .
C61 C 0.4446(4) 0.2872(3) 0.01890(19) 0.0327(9) Uani 1 1 d . . .
H61 H 0.4137 0.2242 0.0275 0.039 Uiso 1 1 calc R . .
C62 C 0.5688(5) 0.3525(4) 0.0665(3) 0.0529(14) Uani 1 1 d . . .
H62A H 0.6103 0.4101 0.0554 0.079 Uiso 1 1 calc R . .
H62B H 0.6337 0.3154 0.0685 0.079 Uiso 1 1 calc R . .
H62C H 0.5419 0.3739 0.1062 0.079 Uiso 1 1 calc R . .
C63 C 0.4829(5) 0.2630(4) -0.0445(2) 0.0496(13) Uani 1 1 d . . .
H63A H 0.4031 0.2208 -0.0747 0.074 Uiso 1 1 calc R . .
H63B H 0.5523 0.2288 -0.0459 0.074 Uiso 1 1 calc R . .
H63C H 0.5175 0.3238 -0.0534 0.074 Uiso 1 1 calc R . .
C111 C 0.2286(8) 0.2139(5) 0.3465(3) 0.0728(19) Uani 1 1 d . . .
H11A H 0.3243 0.2182 0.3547 0.109 Uiso 1 1 calc R . .
H11B H 0.2164 0.2789 0.3644 0.109 Uiso 1 1 calc R . .
H11C H 0.1972 0.1906 0.3026 0.109 Uiso 1 1 calc R . .
C222 C 0.1509(7) 0.1452(5) 0.3731(3) 0.0584(16) Uani 1 1 d . . .
N111 N 0.0939(6) 0.0912(5) 0.3926(3) 0.0839(19) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 Au1 N6 172.86(13) . . ?
C22 Au2 N3 172.84(13) . . ?
C43 Au3 N9 175.36(13) . . ?
C1 N1 C3 110.1(3) . . ?
C1 N1 C4 125.8(3) . . ?
C3 N1 C4 124.1(3) . . ?
C1 N2 C2 111.2(3) . . ?
C1 N2 C8 123.9(3) . . ?
C2 N2 C8 123.5(3) . . ?
C9 N3 C10 116.5(3) . . ?
C9 N3 Au2 131.9(2) . . ?
C10 N3 Au2 111.5(2) . . ?
C22 N4 C24 109.5(3) . . ?
C22 N4 C25 125.3(3) . . ?
C24 N4 C25 125.1(3) . . ?
C22 N5 C23 110.7(3) . . ?
C22 N5 C29 124.5(3) . . ?
C23 N5 C29 124.6(3) . . ?
C30 N6 C31 117.9(3) . . ?
C30 N6 Au1 132.0(2) . . ?
C31 N6 Au1 110.0(2) . . ?
C43 N7 C44 108.8(4) . . ?
C43 N7 C46 126.3(4) . . ?
C44 N7 C46 124.9(4) . . ?
C43 N8 C45 110.5(4) . . ?
C43 N8 C51 126.1(3) . 2 ?
C45 N8 C51 123.0(4) . 2 ?
C50 N9 C52 115.1(3) . . ?
C50 N9 Au3 129.4(2) . . ?
C52 N9 Au3 115.3(2) . . ?
N2 C1 N1 105.1(3) . . ?
N2 C1 Au1 125.2(2) . . ?
N1 C1 Au1 129.0(2) . . ?
C3 C2 N2 106.8(3) . . ?
C3 C2 H2 126.6 . . ?
N2 C2 H2 126.6 . . ?
C2 C3 N1 106.8(3) . . ?
C2 C3 H3 126.6 . . ?
N1 C3 H3 126.6 . . ?
N1 C4 C5 109.4(3) . . ?
N1 C4 C7 109.6(3) . . ?
C5 C4 C7 109.4(4) . . ?
N1 C4 C6 108.9(3) . . ?
C5 C4 C6 110.3(4) . . ?
C7 C4 C6 109.3(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 108.0(3) . . ?
N2 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
N2 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
O1 C9 N3 126.0(3) . . ?
O1 C9 C8 117.3(3) . . ?
N3 C9 C8 116.8(3) . . ?
C18 C10 C11 121.2(3) . . ?
C18 C10 N3 119.4(3) . . ?
C11 C10 N3 119.3(3) . . ?
C15 C11 C10 118.0(4) . . ?
C15 C11 C12 120.8(3) . . ?
C10 C11 C12 121.2(3) . . ?
C13 C12 C11 110.6(4) . . ?
C13 C12 C14 110.4(4) . . ?
C11 C12 C14 112.8(4) . . ?
C13 C12 H12 107.6 . . ?
C11 C12 H12 107.6 . . ?
C14 C12 H12 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C11 121.5(4) . . ?
C16 C15 H15 119.2 . . ?
C11 C15 H15 119.2 . . ?
C15 C16 C17 120.1(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 121.0(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C10 118.1(3) . . ?
C17 C18 C19 121.5(4) . . ?
C10 C18 C19 120.3(3) . . ?
C18 C19 C21 110.6(4) . . ?
C18 C19 C20 112.7(4) . . ?
C21 C19 C20 110.7(4) . . ?
C18 C19 H19 107.5 . . ?
C21 C19 H19 107.5 . . ?
C20 C19 H19 107.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C22 N4 105.6(3) . . ?
N5 C22 Au2 125.5(3) . . ?
N4 C22 Au2 128.6(2) . . ?
C24 C23 N5 107.0(3) . . ?
C24 C23 H23 126.5 . . ?
N5 C23 H23 126.5 . . ?
C23 C24 N4 107.2(3) . . ?
C23 C24 H24 126.4 . . ?
N4 C24 H24 126.4 . . ?
N4 C25 C26 109.2(3) . . ?
N4 C25 C27 107.7(3) . . ?
C26 C25 C27 112.1(4) . . ?
N4 C25 C28 109.4(3) . . ?
C26 C25 C28 109.1(4) . . ?
C27 C25 C28 109.3(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 C30 110.5(3) . . ?
N5 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
N5 C29 H29B 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
O2 C30 N6 126.1(3) . . ?
O2 C30 C29 117.7(3) . . ?
N6 C30 C29 116.1(3) . . ?
C32 C31 C39 121.8(4) . . ?
C32 C31 N6 119.0(4) . . ?
C39 C31 N6 119.0(4) . . ?
C36 C32 C31 117.3(5) . . ?
C36 C32 C33 121.2(5) . . ?
C31 C32 C33 121.5(4) . . ?
C34 C33 C35 111.1(5) . . ?
C34 C33 C32 111.2(5) . . ?
C35 C33 C32 113.1(5) . . ?
C34 C33 H33 107.0 . . ?
C35 C33 H33 107.0 . . ?
C32 C33 H33 107.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C32 121.4(6) . . ?
C37 C36 H36 119.3 . . ?
C32 C36 H36 119.3 . . ?
C36 C37 C38 120.9(5) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C37 C38 C39 121.3(6) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C38 C39 C31 117.1(5) . . ?
C38 C39 C40 121.8(5) . . ?
C31 C39 C40 121.1(4) . . ?
C39 C40 C42 115.1(6) . . ?
C39 C40 C41 111.2(5) . . ?
C42 C40 C41 109.8(5) . . ?
C39 C40 H40 106.7 . . ?
C42 C40 H40 106.7 . . ?
C41 C40 H40 106.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N8 C43 N7 105.9(3) . . ?
N8 C43 Au3 124.3(3) . . ?
N7 C43 Au3 129.6(3) . . ?
C45 C44 N7 107.6(4) . . ?
C45 C44 H44 126.2 . . ?
N7 C44 H44 126.2 . . ?
C44 C45 N8 107.2(4) . . ?
C44 C45 H45 126.4 . . ?
N8 C45 H45 126.4 . . ?
N7 C46 C47 109.0(4) . . ?
N7 C46 C48 108.7(4) . . ?
C47 C46 C48 111.3(5) . . ?
N7 C46 C49 109.0(4) . . ?
C47 C46 C49 110.0(5) . . ?
C48 C46 C49 108.8(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O3 C50 N9 125.9(3) . . ?
O3 C50 C51 117.1(3) . . ?
N9 C50 C51 116.9(3) . . ?
N8 C51 C50 107.8(3) 2 . ?
N8 C51 H51A 110.1 2 . ?
C50 C51 H51A 110.1 . . ?
N8 C51 H51B 110.1 2 . ?
C50 C51 H51B 110.1 . . ?
H51A C51 H51B 108.5 . . ?
C53 C52 C60 121.7(3) . . ?
C53 C52 N9 117.9(3) . . ?
C60 C52 N9 120.3(3) . . ?
C57 C53 C52 117.8(4) . . ?
C57 C53 C54 120.9(4) . . ?
C52 C53 C54 121.2(3) . . ?
C56 C54 C55 113.3(5) . . ?
C56 C54 C53 113.7(4) . . ?
C55 C54 C53 110.8(4) . . ?
C56 C54 H54 106.1 . . ?
C55 C54 H54 106.1 . . ?
C53 C54 H54 106.1 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C53 121.6(4) . . ?
C58 C57 H57 119.2 . . ?
C53 C57 H57 119.2 . . ?
C59 C58 C57 119.6(4) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C58 C59 C60 121.3(4) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?
C59 C60 C52 117.9(4) . . ?
C59 C60 C61 121.8(4) . . ?
C52 C60 C61 120.3(3) . . ?
C60 C61 C62 113.1(4) . . ?
C60 C61 C63 110.7(4) . . ?
C62 C61 C63 109.9(4) . . ?
C60 C61 H61 107.7 . . ?
C62 C61 H61 107.7 . . ?
C63 C61 H61 107.7 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C222 C111 H11A 109.5 . . ?
C222 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C222 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
N111 C222 C111 178.0(7) . . ?
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 C1 1.989(3) . ?
Au1 N6 2.039(3) . ?
Au2 C22 1.990(3) . ?
Au2 N3 2.030(3) . ?
Au3 C43 1.999(4) . ?
Au3 N9 2.034(3) . ?
N1 C1 1.354(4) . ?
N1 C3 1.391(4) . ?
N1 C4 1.503(5) . ?
N2 C1 1.350(4) . ?
N2 C2 1.373(4) . ?
N2 C8 1.462(4) . ?
N3 C9 1.331(4) . ?
N3 C10 1.438(4) . ?
N4 C22 1.355(4) . ?
N4 C24 1.392(4) . ?
N4 C25 1.506(5) . ?
N5 C22 1.342(4) . ?
N5 C23 1.380(4) . ?
N5 C29 1.454(4) . ?
N6 C30 1.329(5) . ?
N6 C31 1.443(5) . ?
N7 C43 1.365(5) . ?
N7 C44 1.394(6) . ?
N7 C46 1.499(6) . ?
N8 C43 1.346(5) . ?
N8 C45 1.377(5) . ?
N8 C51 1.461(5) 2 ?
N9 C50 1.333(5) . ?
N9 C52 1.445(4) . ?
O1 C9 1.241(4) . ?
O2 C30 1.240(4) . ?
O3 C50 1.240(4) . ?
C2 C3 1.349(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.519(6) . ?
C4 C7 1.521(6) . ?
C4 C6 1.525(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.534(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 C18 1.402(5) . ?
C10 C11 1.409(5) . ?
C11 C15 1.389(5) . ?
C11 C12 1.517(6) . ?
C12 C13 1.510(7) . ?
C12 C14 1.525(7) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.374(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.516(5) . ?
C19 C21 1.518(7) . ?
C19 C20 1.537(6) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.333(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.523(6) . ?
C25 C27 1.522(6) . ?
C25 C28 1.536(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 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.530(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C31 C32 1.394(6) . ?
C31 C39 1.404(6) . ?
C32 C36 1.398(6) . ?
C32 C33 1.526(8) . ?
C33 C34 1.522(8) . ?
C33 C35 1.525(8) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.350(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.356(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.396(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.519(8) . ?
C40 C42 1.521(8) . ?
C40 C41 1.522(9) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 C45 1.334(7) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.519(8) . ?
C46 C48 1.532(6) . ?
C46 C49 1.526(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.537(5) . ?
C51 N8 1.461(5) 2 ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.400(5) . ?
C52 C60 1.399(5) . ?
C53 C57 1.387(6) . ?
C53 C54 1.521(6) . ?
C54 C56 1.490(7) . ?
C54 C55 1.507(7) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.380(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.380(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.391(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.510(6) . ?
C61 C62 1.531(6) . ?
C61 C63 1.535(6) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C111 C222 1.468(10) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C222 N111 1.113(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
C22 Au2 N3 C9 -142.7(9) . . . . ?
C22 Au2 N3 C10 33.7(11) . . . . ?
C1 Au1 N6 C30 -147.5(9) . . . . ?
C1 Au1 N6 C31 29.2(12) . . . . ?
C43 Au3 N9 C50 -177.2(16) . . . . ?
C43 Au3 N9 C52 -2.5(19) . . . . ?
C2 N2 C1 N1 -0.4(4) . . . . ?
C8 N2 C1 N1 -166.9(3) . . . . ?
C2 N2 C1 Au1 -172.3(2) . . . . ?
C8 N2 C1 Au1 21.2(5) . . . . ?
C3 N1 C1 N2 0.1(4) . . . . ?
C4 N1 C1 N2 179.4(3) . . . . ?
C3 N1 C1 Au1 171.6(3) . . . . ?
C4 N1 C1 Au1 -9.1(5) . . . . ?
N6 Au1 C1 N2 143.6(9) . . . . ?
N6 Au1 C1 N1 -26.3(12) . . . . ?
C1 N2 C2 C3 0.5(4) . . . . ?
C8 N2 C2 C3 167.1(3) . . . . ?
N2 C2 C3 N1 -0.4(4) . . . . ?
C1 N1 C3 C2 0.2(4) . . . . ?
C4 N1 C3 C2 -179.1(3) . . . . ?
C1 N1 C4 C5 -51.0(5) . . . . ?
C3 N1 C4 C5 128.2(4) . . . . ?
C1 N1 C4 C7 -170.9(4) . . . . ?
C3 N1 C4 C7 8.3(5) . . . . ?
C1 N1 C4 C6 69.6(5) . . . . ?
C3 N1 C4 C6 -111.2(4) . . . . ?
C1 N2 C8 C9 92.5(4) . . . . ?
C2 N2 C8 C9 -72.3(4) . . . . ?
C10 N3 C9 O1 2.7(5) . . . . ?
Au2 N3 C9 O1 179.0(3) . . . . ?
C10 N3 C9 C8 -178.9(3) . . . . ?
Au2 N3 C9 C8 -2.6(5) . . . . ?
N2 C8 C9 O1 65.0(4) . . . . ?
N2 C8 C9 N3 -113.5(3) . . . . ?
C9 N3 C10 C18 -103.0(4) . . . . ?
Au2 N3 C10 C18 80.0(3) . . . . ?
C9 N3 C10 C11 81.0(4) . . . . ?
Au2 N3 C10 C11 -96.0(3) . . . . ?
C18 C10 C11 C15 2.4(5) . . . . ?
N3 C10 C11 C15 178.3(3) . . . . ?
C18 C10 C11 C12 -178.6(4) . . . . ?
N3 C10 C11 C12 -2.7(5) . . . . ?
C15 C11 C12 C13 75.7(5) . . . . ?
C10 C11 C12 C13 -103.3(4) . . . . ?
C15 C11 C12 C14 -48.5(5) . . . . ?
C10 C11 C12 C14 132.5(4) . . . . ?
C10 C11 C15 C16 -0.1(6) . . . . ?
C12 C11 C15 C16 -179.1(4) . . . . ?
C11 C15 C16 C17 -1.5(6) . . . . ?
C15 C16 C17 C18 0.8(6) . . . . ?
C16 C17 C18 C10 1.4(6) . . . . ?
C16 C17 C18 C19 179.1(4) . . . . ?
C11 C10 C18 C17 -3.0(5) . . . . ?
N3 C10 C18 C17 -178.9(3) . . . . ?
C11 C10 C18 C19 179.3(3) . . . . ?
N3 C10 C18 C19 3.4(5) . . . . ?
C17 C18 C19 C21 -89.4(5) . . . . ?
C10 C18 C19 C21 88.2(4) . . . . ?
C17 C18 C19 C20 35.1(5) . . . . ?
C10 C18 C19 C20 -147.3(4) . . . . ?
C23 N5 C22 N4 0.8(4) . . . . ?
C29 N5 C22 N4 -174.1(3) . . . . ?
C23 N5 C22 Au2 -173.1(2) . . . . ?
C29 N5 C22 Au2 11.9(5) . . . . ?
C24 N4 C22 N5 -0.8(4) . . . . ?
C25 N4 C22 N5 176.4(3) . . . . ?
C24 N4 C22 Au2 172.9(3) . . . . ?
C25 N4 C22 Au2 -9.9(5) . . . . ?
N3 Au2 C22 N5 150.5(9) . . . . ?
N3 Au2 C22 N4 -22.0(12) . . . . ?
C22 N5 C23 C24 -0.5(4) . . . . ?
C29 N5 C23 C24 174.4(3) . . . . ?
N5 C23 C24 N4 0.0(4) . . . . ?
C22 N4 C24 C23 0.5(4) . . . . ?
C25 N4 C24 C23 -176.7(3) . . . . ?
C22 N4 C25 C26 63.8(5) . . . . ?
C24 N4 C25 C26 -119.5(4) . . . . ?
C22 N4 C25 C27 -58.1(5) . . . . ?
C24 N4 C25 C27 118.6(4) . . . . ?
C22 N4 C25 C28 -176.9(4) . . . . ?
C24 N4 C25 C28 -0.2(5) . . . . ?
C22 N5 C29 C30 99.8(4) . . . . ?
C23 N5 C29 C30 -74.5(4) . . . . ?
C31 N6 C30 O2 3.3(6) . . . . ?
Au1 N6 C30 O2 179.9(3) . . . . ?
C31 N6 C30 C29 -177.2(3) . . . . ?
Au1 N6 C30 C29 -0.7(5) . . . . ?
N5 C29 C30 O2 64.9(4) . . . . ?
N5 C29 C30 N6 -114.6(3) . . . . ?
C30 N6 C31 C32 84.0(5) . . . . ?
Au1 N6 C31 C32 -93.3(4) . . . . ?
C30 N6 C31 C39 -100.8(4) . . . . ?
Au1 N6 C31 C39 81.9(4) . . . . ?
C39 C31 C32 C36 1.3(6) . . . . ?
N6 C31 C32 C36 176.4(4) . . . . ?
C39 C31 C32 C33 -179.4(4) . . . . ?
N6 C31 C32 C33 -4.3(6) . . . . ?
C36 C32 C33 C34 80.3(6) . . . . ?
C31 C32 C33 C34 -99.0(5) . . . . ?
C36 C32 C33 C35 -45.6(7) . . . . ?
C31 C32 C33 C35 135.1(5) . . . . ?
C31 C32 C36 C37 -0.3(8) . . . . ?
C33 C32 C36 C37 -179.7(5) . . . . ?
C32 C36 C37 C38 -1.8(9) . . . . ?
C36 C37 C38 C39 3.1(9) . . . . ?
C37 C38 C39 C31 -2.1(8) . . . . ?
C37 C38 C39 C40 178.9(5) . . . . ?
C32 C31 C39 C38 -0.1(6) . . . . ?
N6 C31 C39 C38 -175.2(4) . . . . ?
C32 C31 C39 C40 178.9(4) . . . . ?
N6 C31 C39 C40 3.8(6) . . . . ?
C38 C39 C40 C42 26.7(7) . . . . ?
C31 C39 C40 C42 -152.3(4) . . . . ?
C38 C39 C40 C41 -99.0(6) . . . . ?
C31 C39 C40 C41 82.0(6) . . . . ?
C45 N8 C43 N7 0.4(4) . . . . ?
C51 N8 C43 N7 -172.5(3) 2 . . . ?
C45 N8 C43 Au3 -174.4(3) . . . . ?
C51 N8 C43 Au3 12.7(5) 2 . . . ?
C44 N7 C43 N8 -0.8(4) . . . . ?
C46 N7 C43 N8 179.5(4) . . . . ?
C44 N7 C43 Au3 173.6(3) . . . . ?
C46 N7 C43 Au3 -6.1(6) . . . . ?
N9 Au3 C43 N8 98.0(18) . . . . ?
N9 Au3 C43 N7 -75.5(19) . . . . ?
C43 N7 C44 C45 1.0(5) . . . . ?
C46 N7 C44 C45 -179.3(4) . . . . ?
N7 C44 C45 N8 -0.7(5) . . . . ?
C43 N8 C45 C44 0.2(5) . . . . ?
C51 N8 C45 C44 173.4(4) 2 . . . ?
C43 N7 C46 C47 -56.5(5) . . . . ?
C44 N7 C46 C47 123.8(5) . . . . ?
C43 N7 C46 C48 64.9(5) . . . . ?
C44 N7 C46 C48 -114.8(5) . . . . ?
C43 N7 C46 C49 -176.6(5) . . . . ?
C44 N7 C46 C49 3.7(6) . . . . ?
C52 N9 C50 O3 8.7(5) . . . . ?
Au3 N9 C50 O3 -176.5(3) . . . . ?
C52 N9 C50 C51 -168.8(3) . . . . ?
Au3 N9 C50 C51 5.9(5) . . . . ?
O3 C50 C51 N8 -64.4(4) . . . 2 ?
N9 C50 C51 N8 113.4(4) . . . 2 ?
C50 N9 C52 C53 80.7(4) . . . . ?
Au3 N9 C52 C53 -94.8(3) . . . . ?
C50 N9 C52 C60 -100.5(4) . . . . ?
Au3 N9 C52 C60 84.0(4) . . . . ?
C60 C52 C53 C57 2.6(5) . . . . ?
N9 C52 C53 C57 -178.6(3) . . . . ?
C60 C52 C53 C54 -176.2(4) . . . . ?
N9 C52 C53 C54 2.6(5) . . . . ?
C57 C53 C54 C56 55.3(7) . . . . ?
C52 C53 C54 C56 -125.9(6) . . . . ?
C57 C53 C54 C55 -73.7(6) . . . . ?
C52 C53 C54 C55 105.1(5) . . . . ?
C52 C53 C57 C58 -0.6(6) . . . . ?
C54 C53 C57 C58 178.3(4) . . . . ?
C53 C57 C58 C59 -1.1(7) . . . . ?
C57 C58 C59 C60 0.8(7) . . . . ?
C58 C59 C60 C52 1.2(6) . . . . ?
C58 C59 C60 C61 -179.4(4) . . . . ?
C53 C52 C60 C59 -2.9(5) . . . . ?
N9 C52 C60 C59 178.4(3) . . . . ?
C53 C52 C60 C61 177.7(3) . . . . ?
N9 C52 C60 C61 -1.1(5) . . . . ?
C59 C60 C61 C62 29.1(6) . . . . ?
C52 C60 C61 C62 -151.5(4) . . . . ?
C59 C60 C61 C63 -94.7(5) . . . . ?
C52 C60 C61 C63 84.7(5) . . . . ?
