#------------------------------------------------------------------------------
#$Date: 2020-04-04 07:07:33 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250054 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/44/4134435.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_4134435
loop_
_publ_author_name
'Li, Tian-Yi'
'Muthiah Ravinson, Daniel Sylvinson'
'Haiges, Ralf'
'Djurovich, Peter I.'
'Thompson, Mark E.'
_publ_section_title
;
 Enhancement of the Luminescent Efficiency in
 Carbene-Au(I)-Aryl Complexes by the Restriction of
 Renner-Teller Distortion and Bond Rotation.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6158
_journal_page_last               6172
_journal_paper_doi               10.1021/jacs.9b13755
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C48 H54 Au N3 O'
_chemical_formula_sum            'C48 H54 Au N3 O'
_chemical_formula_weight         885.91
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.721(4)
_cell_angle_beta                 94.132(4)
_cell_angle_gamma                102.353(4)
_cell_formula_units_Z            4
_cell_length_a                   11.072(3)
_cell_length_b                   15.898(4)
_cell_length_c                   24.215(6)
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.43
_cell_measurement_theta_min      2.44
_cell_volume                     4151.2(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            63253
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.089
_diffrn_reflns_theta_max         24.089
_diffrn_reflns_theta_min         0.843
_exptl_absorpt_coefficient_mu    3.582
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_refine_diff_density_max         2.179
_refine_diff_density_min         -1.547
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     975
_refine_ls_number_reflns         13108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0687
_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)+(0.0518P)²+137.8514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.1955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10866
_reflns_number_total             13108
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13755_si_006.cif
_cod_data_source_block           mo_Au14new_0m_a
_cod_depositor_comments
'Adding full bibliography for 4134433--4134440.cif.'
_cod_original_cell_volume        4151.0(18)
_cod_database_code               4134435
_shelx_shelxl_version_number     2014/7
_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.
;
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
Au1 Au 0.03484(5) 0.41054(3) 0.35086(2) 0.03679(16) Uani 1 1 d . . . . .
N1 N -0.2282(11) 0.0974(7) 0.4878(5) 0.042(3) Uani 1 1 d . . . . .
O1 O 0.4213(9) 0.6184(7) 0.2768(4) 0.049(2) Uani 1 1 d . . . . .
C1 C -0.2233(14) 0.0112(9) 0.4775(6) 0.044(3) Uani 1 1 d . . . . .
N2 N 0.2464(9) 0.5393(7) 0.3082(4) 0.034(2) Uani 1 1 d . . . . .
Au2 Au 0.94936(5) 0.89555(3) 0.15249(2) 0.03462(16) Uani 1 1 d . . . . .
O2 O 0.5647(9) 1.0005(7) 0.2207(5) 0.056(3) Uani 1 1 d . . . . .
C2 C -0.1549(15) -0.0230(10) 0.4395(6) 0.050(4) Uani 1 1 d . . . . .
H2 H -0.1028 0.0130 0.4159 0.060 Uiso 1 1 calc R U . . .
C3 C -0.1668(14) -0.1108(9) 0.4382(6) 0.047(3) Uani 1 1 d . . . . .
H3 H -0.1207 -0.1360 0.4136 0.056 Uiso 1 1 calc R U . . .
N3 N 0.0543(9) 0.5736(7) 0.2920(4) 0.032(2) Uani 1 1 d . . . . .
C4 C -0.2480(14) -0.1658(10) 0.4734(6) 0.048(4) Uani 1 1 d . . . . .
H4 H -0.2558 -0.2265 0.4716 0.057 Uiso 1 1 calc R U . . .
N4 N 1.2171(10) 0.6627(7) 0.0132(5) 0.039(3) Uani 1 1 d . . . . .
N5 N 0.9337(10) 1.0574(6) 0.2095(4) 0.033(2) Uani 1 1 d . . . . .
C5 C -0.3130(13) -0.1298(10) 0.5090(6) 0.046(3) Uani 1 1 d . . . . .
H5 H -0.3666 -0.1661 0.5319 0.055 Uiso 1 1 calc R U . . .
C6 C -0.3035(13) -0.0421(10) 0.5128(6) 0.045(3) Uani 1 1 d . . . . .
N6 N 0.7410(10) 0.9645(7) 0.1959(4) 0.036(2) Uani 1 1 d . . . . .
C7 C -0.3569(13) 0.0148(10) 0.5450(6) 0.044(3) Uani 1 1 d . . . . .
C8 C -0.4395(14) 0.0012(11) 0.5875(6) 0.049(4) Uani 1 1 d . . . . .
H8 H -0.4733 -0.0553 0.5990 0.059 Uiso 1 1 calc R U . . .
C9 C -0.4696(14) 0.0724(10) 0.6119(7) 0.051(4) Uani 1 1 d . . . . .
H9 H -0.5260 0.0641 0.6401 0.061 Uiso 1 1 calc R U . . .
C17 C -0.1797(13) 0.2931(9) 0.4015(6) 0.042(3) Uani 1 1 d . . . . .
H17 H -0.2279 0.3303 0.3851 0.050 Uiso 1 1 calc R U . . .
C10 C -0.4199(14) 0.1550(10) 0.5964(6) 0.048(4) Uani 1 1 d . . . . .
H10 H -0.4416 0.2025 0.6143 0.057 Uiso 1 1 calc R U . . .
C11 C -0.3397(14) 0.1691(10) 0.5556(6) 0.046(3) Uani 1 1 d . . . . .
H11 H -0.3054 0.2262 0.5453 0.056 Uiso 1 1 calc R U . . .
C12 C -0.3089(13) 0.1000(10) 0.5293(6) 0.043(3) Uani 1 1 d . . . . .
C13 C -0.1689(12) 0.1693(9) 0.4568(5) 0.039(3) Uani 1 1 d . . . . .
C14 C -0.0398(12) 0.1842(8) 0.4509(5) 0.037(3) Uani 1 1 d . . . . .
H14 H 0.0094 0.1489 0.4688 0.045 Uiso 1 1 calc R U . . .
C15 C 0.0131(13) 0.2509(8) 0.4186(6) 0.040(3) Uani 1 1 d . . . . .
H15 H 0.0987 0.2583 0.4131 0.048 Uiso 1 1 calc R U . . .
C16 C -0.0518(13) 0.3078(9) 0.3939(5) 0.039(3) Uani 1 1 d . . . . .
C18 C -0.2364(13) 0.2249(9) 0.4327(6) 0.042(3) Uani 1 1 d . . . . .
H18 H -0.3225 0.2165 0.4376 0.050 Uiso 1 1 calc R U . . .
C19 C 0.1196(12) 0.5192(8) 0.3114(5) 0.033(3) Uani 1 1 d . . . . .
C20 C 0.1147(12) 0.6611(9) 0.2734(5) 0.037(3) Uani 1 1 d . . . . .
H20A H 0.1326 0.7016 0.3059 0.044 Uiso 1 1 calc R U . . .
H20B H 0.0561 0.6819 0.2469 0.044 Uiso 1 1 calc R U . . .
C21 C 0.3114(12) 0.6087(9) 0.2780(6) 0.042(3) Uani 1 1 d . . . . .
C22 C 0.2347(12) 0.6623(8) 0.2461(5) 0.034(3) Uani 1 1 d . . . . .
C23 C 0.2061(13) 0.6206(10) 0.1875(5) 0.045(3) Uani 1 1 d . . . . .
H23A H 0.1460 0.6474 0.1666 0.068 Uiso 1 1 calc R U . . .
H23B H 0.1715 0.5588 0.1903 0.068 Uiso 1 1 calc R U . . .
H23C H 0.2827 0.6289 0.1684 0.068 Uiso 1 1 calc R U . . .
C25 C -0.0770(11) 0.5586(8) 0.2998(6) 0.036(3) Uani 1 1 d . . . . .
C24 C 0.3056(12) 0.7558(8) 0.2436(5) 0.036(3) Uani 1 1 d . . . . .
H24A H 0.3794 0.7581 0.2232 0.054 Uiso 1 1 calc R U . . .
H24B H 0.3307 0.7793 0.2813 0.054 Uiso 1 1 calc R U . . .
H24C H 0.2521 0.7900 0.2248 0.054 Uiso 1 1 calc R U . . .
C26 C -0.1127(12) 0.5835(9) 0.3513(5) 0.038(3) Uani 1 1 d . . . . .
C27 C -0.2390(13) 0.5668(9) 0.3561(7) 0.047(4) Uani 1 1 d . . . . .
H27 H -0.2680 0.5806 0.3903 0.057 Uiso 1 1 calc R U . . .
C28 C -0.3245(15) 0.5314(10) 0.3141(7) 0.052(4) Uani 1 1 d . . . . .
H28 H -0.4104 0.5218 0.3195 0.063 Uiso 1 1 calc R U . . .
C29 C -0.2873(13) 0.5095(10) 0.2641(6) 0.047(4) Uani 1 1 d . . . . .
H29 H -0.3470 0.4853 0.2349 0.057 Uiso 1 1 calc R U . . .
C30 C -0.1623(13) 0.5230(9) 0.2565(6) 0.041(3) Uani 1 1 d . . . . .
C31 C -0.1212(15) 0.4961(12) 0.2001(6) 0.059(4) Uani 1 1 d . . . . .
H31 H -0.0291 0.5163 0.2008 0.071 Uiso 1 1 calc R U . . .
C32 C -0.151(2) 0.3968(13) 0.1933(8) 0.080(6) Uani 1 1 d . . . . .
H32A H -0.1227 0.3802 0.1582 0.120 Uiso 1 1 calc R U . . .
H32B H -0.2412 0.3751 0.1932 0.120 Uiso 1 1 calc R U . . .
H32C H -0.1095 0.3722 0.2241 0.120 Uiso 1 1 calc R U . . .
C33 C -0.1781(19) 0.5376(12) 0.1522(7) 0.071(5) Uani 1 1 d . . . . .
H33A H -0.1521 0.5178 0.1174 0.106 Uiso 1 1 calc R U . . .
H33B H -0.1505 0.6004 0.1561 0.106 Uiso 1 1 calc R U . . .
H33C H -0.2687 0.5218 0.1520 0.106 Uiso 1 1 calc R U . . .
C34 C -0.0211(14) 0.6197(9) 0.4001(5) 0.042(3) Uani 1 1 d . . . . .
H34 H 0.0624 0.6112 0.3914 0.051 Uiso 1 1 calc R U . . .
C35 C -0.0544(16) 0.5733(10) 0.4538(6) 0.053(4) Uani 1 1 d . . . . .
H35A H -0.1329 0.5847 0.4649 0.079 Uiso 1 1 calc R U . . .
H35B H 0.0114 0.5944 0.4831 0.079 Uiso 1 1 calc R U . . .
H35C H -0.0628 0.5112 0.4478 0.079 Uiso 1 1 calc R U . . .
C36 C -0.0123(15) 0.7179(10) 0.4081(6) 0.051(4) Uani 1 1 d . . . . .
H36A H 0.0120 0.7471 0.3739 0.076 Uiso 1 1 calc R U . . .
H36B H 0.0498 0.7406 0.4385 0.076 Uiso 1 1 calc R U . . .
H36C H -0.0931 0.7280 0.4169 0.076 Uiso 1 1 calc R U . . .
C37 C 0.3170(11) 0.4826(8) 0.3334(6) 0.036(3) Uani 1 1 d . . . . .
C38 C 0.3741(12) 0.5021(9) 0.3872(5) 0.038(3) Uani 1 1 d . . . . .
C39 C 0.4394(13) 0.4446(10) 0.4114(6) 0.047(4) Uani 1 1 d . . . . .
H39 H 0.4780 0.4565 0.4478 0.056 Uiso 1 1 calc R U . . .
C40 C 0.4490(14) 0.3711(11) 0.3833(7) 0.054(4) Uani 1 1 d . . . . .
H40 H 0.4934 0.3325 0.4008 0.064 Uiso 1 1 calc R U . . .
C41 C 0.3952(14) 0.3522(9) 0.3301(6) 0.046(4) Uani 1 1 d . . . . .
H41 H 0.4039 0.3013 0.3112 0.056 Uiso 1 1 calc R U . . .
C42 C 0.3281(12) 0.4074(9) 0.3038(6) 0.043(3) Uani 1 1 d . . . . .
C43 C 0.2692(14) 0.3878(10) 0.2460(6) 0.049(4) Uani 1 1 d . . . . .
H43 H 0.2175 0.4309 0.2370 0.059 Uiso 1 1 calc R U . . .
C44 C 0.3680(17) 0.3964(14) 0.2043(7) 0.072(5) Uani 1 1 d . . . . .
H44A H 0.3283 0.3782 0.1673 0.108 Uiso 1 1 calc R U . . .
H44B H 0.4264 0.3600 0.2150 0.108 Uiso 1 1 calc R U . . .
H44C H 0.4128 0.4566 0.2037 0.108 Uiso 1 1 calc R U . . .
C45 C 0.1826(16) 0.2972(10) 0.2425(8) 0.065(5) Uani 1 1 d . . . . .
H45A H 0.1415 0.2863 0.2051 0.098 Uiso 1 1 calc R U . . .
H45B H 0.1199 0.2944 0.2694 0.098 Uiso 1 1 calc R U . . .
H45C H 0.2314 0.2537 0.2508 0.098 Uiso 1 1 calc R U . . .
C46 C 0.3653(13) 0.5832(9) 0.4201(5) 0.042(3) Uani 1 1 d . . . . .
H46 H 0.3227 0.6188 0.3948 0.050 Uiso 1 1 calc R U . . .
C47 C 0.2868(13) 0.5612(11) 0.4692(6) 0.050(4) Uani 1 1 d . . . . .
H47A H 0.2765 0.6145 0.4872 0.075 Uiso 1 1 calc R U . . .
H47B H 0.3282 0.5286 0.4958 0.075 Uiso 1 1 calc R U . . .
H47C H 0.2053 0.5264 0.4562 0.075 Uiso 1 1 calc R U . . .
C48 C 0.4950(14) 0.6376(10) 0.4382(6) 0.050(4) Uani 1 1 d . . . . .
H48A H 0.5400 0.6551 0.4054 0.075 Uiso 1 1 calc R U . . .
H48B H 0.5409 0.6034 0.4617 0.075 Uiso 1 1 calc R U . . .
H48C H 0.4867 0.6890 0.4591 0.075 Uiso 1 1 calc R U . . .
C49 C 1.2214(13) 0.5781(9) 0.0237(6) 0.040(3) Uani 1 1 d . . . . .
C50 C 1.1575(14) 0.5207(9) 0.0602(5) 0.043(3) Uani 1 1 d . . . . .
H50 H 1.1003 0.5381 0.0829 0.051 Uiso 1 1 calc R U . . .
C51 C 1.1783(14) 0.4397(9) 0.0627(6) 0.046(3) Uani 1 1 d . . . . .
H51 H 1.1330 0.3999 0.0866 0.055 Uiso 1 1 calc R U . . .
C52 C 1.2648(14) 0.4132(10) 0.0309(6) 0.050(4) Uani 1 1 d . . . . .
H52 H 1.2791 0.3567 0.0345 0.060 Uiso 1 1 calc R U . . .
C53 C 1.3303(13) 0.4691(10) -0.0059(6) 0.046(3) Uani 1 1 d . . . . .
H53 H 1.3891 0.4514 -0.0276 0.055 Uiso 1 1 calc R U . . .
C54 C 1.3068(12) 0.5526(9) -0.0100(6) 0.040(3) Uani 1 1 d . . . . .
C55 C 1.3578(13) 0.6264(9) -0.0415(6) 0.043(3) Uani 1 1 d . . . . .
C56 C 1.4444(13) 0.6405(10) -0.0814(6) 0.045(3) Uani 1 1 d . . . . .
H56 H 1.4849 0.5965 -0.0920 0.054 Uiso 1 1 calc R U . . .
C57 C 1.4692(14) 0.7200(10) -0.1049(7) 0.052(4) Uani 1 1 d . . . . .
H57 H 1.5281 0.7306 -0.1320 0.062 Uiso 1 1 calc R U . . .
C58 C 1.4103(14) 0.7865(10) -0.0901(6) 0.051(4) Uani 1 1 d . . . . .
H58 H 1.4283 0.8404 -0.1077 0.061 Uiso 1 1 calc R U . . .
C59 C 1.3277(13) 0.7733(9) -0.0504(6) 0.044(3) Uani 1 1 d . . . . .
H59 H 1.2900 0.8183 -0.0391 0.053 Uiso 1 1 calc R U . . .
C60 C 1.2992(12) 0.6929(9) -0.0268(6) 0.040(3) Uani 1 1 d . . . . .
C61 C 1.1558(14) 0.7143(8) 0.0448(5) 0.041(3) Uani 1 1 d . . . . .
C62 C 1.2208(13) 0.7872(9) 0.0734(5) 0.039(3) Uani 1 1 d . . . . .
H62 H 1.3083 0.8024 0.0720 0.046 Uiso 1 1 calc R U . . .
C63 C 1.1635(13) 0.8394(9) 0.1041(6) 0.039(3) Uani 1 1 d . . . . .
H63 H 1.2116 0.8906 0.1218 0.047 Uiso 1 1 calc R U . . .
C64 C 1.0315(12) 0.8167(8) 0.1096(5) 0.035(3) Uani 1 1 d . . . . .
C65 C 0.9670(12) 0.7425(8) 0.0814(5) 0.036(3) Uani 1 1 d . . . . .
H65 H 0.8802 0.7248 0.0841 0.044 Uiso 1 1 calc R U . . .
C66 C 1.0287(13) 0.6914(9) 0.0481(5) 0.039(3) Uani 1 1 d . . . . .
H66 H 0.9819 0.6418 0.0283 0.047 Uiso 1 1 calc R U . . .
C67 C 0.8677(13) 0.9809(8) 0.1917(5) 0.036(3) Uani 1 1 d . . . . .
C68 C 0.8766(12) 1.1284(9) 0.2269(6) 0.039(3) Uani 1 1 d . . . . .
H68A H 0.8603 1.1620 0.1941 0.047 Uiso 1 1 calc R U . . .
H68B H 0.9358 1.1673 0.2534 0.047 Uiso 1 1 calc R U . . .
C69 C 0.7550(14) 1.0964(9) 0.2541(6) 0.043(3) Uani 1 1 d . . . . .
C70 C 0.7815(13) 1.0681(9) 0.3141(6) 0.041(3) Uani 1 1 d . . . . .
H70A H 0.8192 1.0177 0.3131 0.061 Uiso 1 1 calc R U . . .
H70B H 0.7036 1.0534 0.3322 0.061 Uiso 1 1 calc R U . . .
H70C H 0.8385 1.1155 0.3350 0.061 Uiso 1 1 calc R U . . .
C71 C 0.6858(15) 1.1692(9) 0.2559(6) 0.049(4) Uani 1 1 d . . . . .
H71A H 0.7390 1.2195 0.2755 0.073 Uiso 1 1 calc R U . . .
H71B H 0.6104 1.1506 0.2753 0.073 Uiso 1 1 calc R U . . .
H71C H 0.6634 1.1846 0.2180 0.073 Uiso 1 1 calc R U . . .
C72 C 0.6769(12) 1.0178(9) 0.2222(5) 0.038(3) Uani 1 1 d . . . . .
C73 C 0.6767(11) 0.8814(9) 0.1746(6) 0.044(4) Uani 1 1 d . . . . .
C74 C 0.6217(13) 0.8759(9) 0.1203(6) 0.044(3) Uani 1 1 d . . . . .
C75 C 0.5638(12) 0.7933(10) 0.0971(7) 0.046(3) Uani 1 1 d . . . . .
H75 H 0.5292 0.7869 0.0598 0.055 Uiso 1 1 calc R U . . .
C76 C 0.5590(13) 0.7210(10) 0.1307(7) 0.052(4) Uani 1 1 d . . . . .
H76 H 0.5195 0.6655 0.1160 0.063 Uiso 1 1 calc R U . . .
C77 C 0.6094(12) 0.7294(9) 0.1834(6) 0.040(3) Uani 1 1 d . . . . .
H77 H 0.6028 0.6796 0.2051 0.048 Uiso 1 1 calc R U . . .
C78 C 0.6701(12) 0.8077(9) 0.2065(5) 0.038(3) Uani 1 1 d . . . . .
C79 C 0.6320(15) 0.9538(11) 0.0834(6) 0.052(4) Uani 1 1 d . . . . .
H79 H 0.6849 1.0044 0.1047 0.063 Uiso 1 1 calc R U . . .
C80 C 0.5025(13) 0.9731(10) 0.0717(6) 0.049(4) Uani 1 1 d . . . . .
H80A H 0.5087 1.0245 0.0492 0.073 Uiso 1 1 calc R U . . .
H80B H 0.4685 0.9833 0.1068 0.073 Uiso 1 1 calc R U . . .
H80C H 0.4478 0.9239 0.0517 0.073 Uiso 1 1 calc R U . . .
C81 C 0.6942(15) 0.9422(13) 0.0302(7) 0.065(5) Uani 1 1 d . . . . .
H81A H 0.6506 0.8886 0.0108 0.097 Uiso 1 1 calc R U . . .
H81B H 0.7809 0.9395 0.0395 0.097 Uiso 1 1 calc R U . . .
H81C H 0.6909 0.9909 0.0062 0.097 Uiso 1 1 calc R U . . .
C82 C 0.7330(12) 0.8147(9) 0.2651(6) 0.040(3) Uani 1 1 d . . . . .
H82 H 0.7765 0.8761 0.2726 0.048 Uiso 1 1 calc R U . . .
C83 C 0.6435(14) 0.7902(11) 0.3078(6) 0.057(4) Uani 1 1 d . . . . .
H83A H 0.5790 0.8238 0.3035 0.085 Uiso 1 1 calc R U . . .
H83B H 0.6869 0.8019 0.3447 0.085 Uiso 1 1 calc R U . . .
H83C H 0.6053 0.7287 0.3034 0.085 Uiso 1 1 calc R U . . .
C84 C 0.8308(15) 0.7596(11) 0.2686(7) 0.057(4) Uani 1 1 d . . . . .
H84A H 0.7906 0.6991 0.2605 0.085 Uiso 1 1 calc R U . . .
H84B H 0.8727 0.7653 0.3059 0.085 Uiso 1 1 calc R U . . .
H84C H 0.8919 0.7790 0.2415 0.085 Uiso 1 1 calc R U . . .
C85 C 1.0643(11) 1.0782(8) 0.2012(5) 0.031(3) Uani 1 1 d . . . . .
C86 C 1.0974(11) 1.1133(8) 0.1503(5) 0.032(3) Uani 1 1 d . . . . .
C87 C 1.2282(14) 1.1236(10) 0.1427(7) 0.050(4) Uani 1 1 d . . . . .
H87 H 1.2566 1.1434 0.1081 0.060 Uiso 1 1 calc R U . . .
C88 C 1.3134(15) 1.1062(11) 0.1826(7) 0.059(4) Uani 1 1 d . . . . .
H88 H 1.3990 1.1171 0.1762 0.071 Uiso 1 1 calc R U . . .
C89 C 1.2740(14) 1.0732(9) 0.2314(6) 0.047(4) Uani 1 1 d . . . . .
H89 H 1.3332 1.0596 0.2582 0.057 Uiso 1 1 calc R U . . .
C90 C 1.1494(13) 1.0586(9) 0.2435(6) 0.042(3) Uani 1 1 d . . . . .
C91 C 1.1093(15) 1.0227(11) 0.2971(6) 0.054(4) Uani 1 1 d . . . . .
H91 H 1.0169 1.0134 0.2957 0.064 Uiso 1 1 calc R U . . .
C92 C 1.1633(18) 1.0864(12) 0.3453(6) 0.063(5) Uani 1 1 d . . . . .
H92A H 1.2517 1.1091 0.3414 0.095 Uiso 1 1 calc R U . . .
H92B H 1.1529 1.0568 0.3804 0.095 Uiso 1 1 calc R U . . .
H92C H 1.1197 1.1340 0.3447 0.095 Uiso 1 1 calc R U . . .
C93 C 1.1440(17) 0.9347(11) 0.3072(7) 0.064(5) Uani 1 1 d . . . . .
H93A H 1.0972 0.8921 0.2797 0.096 Uiso 1 1 calc R U . . .
H93B H 1.1238 0.9160 0.3445 0.096 Uiso 1 1 calc R U . . .
H93C H 1.2331 0.9404 0.3039 0.096 Uiso 1 1 calc R U . . .
C94 C 1.0100(14) 1.1267(9) 0.1031(6) 0.043(3) Uani 1 1 d . . . . .
H94 H 0.9238 1.1034 0.1136 0.052 Uiso 1 1 calc R U . . .
C95 C 1.0236(16) 1.2219(10) 0.0945(7) 0.054(4) Uani 1 1 d . . . . .
H95A H 1.1093 1.2474 0.0869 0.081 Uiso 1 1 calc R U . . .
H95B H 1.0030 1.2494 0.1280 0.081 Uiso 1 1 calc R U . . .
H95C H 0.9673 1.2310 0.0631 0.081 Uiso 1 1 calc R U . . .
C96 C 1.0253(18) 1.0816(10) 0.0490(6) 0.059(4) Uani 1 1 d . . . . .
H96A H 0.9579 1.0869 0.0216 0.088 Uiso 1 1 calc R U . . .
H96B H 1.0227 1.0205 0.0554 0.088 Uiso 1 1 calc R U . . .
H96C H 1.1051 1.1084 0.0351 0.088 Uiso 1 1 calc R U . . .
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
C16 Au1 C19 176.3(5) . . ?
C12 N1 C1 108.4(12) . . ?
C12 N1 C13 126.3(12) . . ?
C1 N1 C13 125.0(11) . . ?
N1 C1 C2 129.0(13) . . ?
N1 C1 C6 108.7(12) . . ?
C2 C1 C6 122.2(14) . . ?
C19 N2 C21 124.8(11) . . ?
C19 N2 C37 117.8(10) . . ?
C21 N2 C37 117.2(10) . . ?
C64 Au2 C67 176.2(5) . . ?
C3 C2 C1 116.9(14) . . ?
C3 C2 H2 121.5 . . ?
C1 C2 H2 121.5 . . ?
C2 C3 C4 121.6(14) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C19 N3 C25 119.8(11) . . ?
C19 N3 C20 121.7(10) . . ?
C25 N3 C20 117.0(10) . . ?
C5 C4 C3 119.2(14) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C49 N4 C60 108.8(11) . . ?
C49 N4 C61 124.9(11) . . ?
C60 N4 C61 125.4(11) . . ?
C67 N5 C85 118.5(11) . . ?
C67 N5 C68 122.9(11) . . ?
C85 N5 C68 117.4(10) . . ?
C4 C5 C6 121.9(14) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 118.1(13) . . ?
C5 C6 C7 135.6(14) . . ?
C1 C6 C7 106.3(13) . . ?
C67 N6 C72 125.8(11) . . ?
C67 N6 C73 114.1(10) . . ?
C72 N6 C73 119.9(11) . . ?
C12 C7 C8 118.8(14) . . ?
C12 C7 C6 108.1(12) . . ?
C8 C7 C6 133.0(14) . . ?
C9 C8 C7 118.3(14) . . ?
C9 C8 H8 120.9 . . ?
C7 C8 H8 120.9 . . ?
C10 C9 C8 121.7(14) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C18 C17 C16 121.0(13) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C11 C10 C9 120.7(15) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 119.6(15) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 N1 130.5(14) . . ?
C11 C12 C7 120.9(13) . . ?
N1 C12 C7 108.5(12) . . ?
C18 C13 C14 119.1(13) . . ?
C18 C13 N1 120.8(12) . . ?
C14 C13 N1 120.2(12) . . ?
C15 C14 C13 118.7(13) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 123.7(13) . . ?
C14 C15 H15 118.2 . . ?
C16 C15 H15 118.2 . . ?
C15 C16 C17 116.6(12) . . ?
C15 C16 Au1 121.7(10) . . ?
C17 C16 Au1 121.7(10) . . ?
C13 C18 C17 120.8(13) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
N3 C19 N2 118.6(11) . . ?
N3 C19 Au1 120.2(9) . . ?
N2 C19 Au1 121.1(9) . . ?
N3 C20 C22 113.2(10) . . ?
N3 C20 H20A 108.9 . . ?
C22 C20 H20A 108.9 . . ?
N3 C20 H20B 108.9 . . ?
C22 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
O1 C21 N2 118.9(12) . . ?
O1 C21 C22 123.9(13) . . ?
N2 C21 C22 117.1(11) . . ?
C21 C22 C20 110.4(10) . . ?
C21 C22 C24 111.0(11) . . ?
C20 C22 C24 108.5(11) . . ?
C21 C22 C23 106.1(11) . . ?
C20 C22 C23 110.2(11) . . ?
C24 C22 C23 110.7(11) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C30 C25 C26 122.6(12) . . ?
C30 C25 N3 119.5(12) . . ?
C26 C25 N3 117.9(12) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C26 C25 114.9(13) . . ?
C27 C26 C34 121.3(12) . . ?
C25 C26 C34 123.7(11) . . ?
C28 C27 C26 123.3(15) . . ?
C28 C27 H27 118.3 . . ?
C26 C27 H27 118.3 . . ?
C27 C28 C29 120.5(15) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 119.5(15) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C25 119.1(13) . . ?
C29 C30 C31 119.0(13) . . ?
C25 C30 C31 121.9(12) . . ?
C33 C31 C32 111.7(13) . . ?
C33 C31 C30 111.9(14) . . ?
C32 C31 C30 109.9(15) . . ?
C33 C31 H31 107.7 . . ?
C32 C31 H31 107.7 . . ?
C30 C31 H31 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 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 . . ?
C26 C34 C35 112.2(13) . . ?
C26 C34 C36 110.6(11) . . ?
C35 C34 C36 110.3(12) . . ?
C26 C34 H34 107.9 . . ?
C35 C34 H34 107.9 . . ?
C36 C34 H34 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 121.1(12) . . ?
C38 C37 N2 119.5(11) . . ?
C42 C37 N2 119.4(12) . . ?
C39 C38 C37 118.3(13) . . ?
C39 C38 C46 119.2(12) . . ?
C37 C38 C46 122.5(12) . . ?
C40 C39 C38 121.0(14) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C41 121.1(14) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C40 C41 C42 120.4(14) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C37 118.1(13) . . ?
C41 C42 C43 121.0(14) . . ?
C37 C42 C43 120.9(13) . . ?
C42 C43 C44 110.7(12) . . ?
C42 C43 C45 110.2(14) . . ?
C44 C43 C45 111.8(14) . . ?
C42 C43 H43 108.0 . . ?
C44 C43 H43 108.0 . . ?
C45 C43 H43 108.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C38 111.6(12) . . ?
C47 C46 C48 111.7(12) . . ?
C38 C46 C48 111.1(12) . . ?
C47 C46 H46 107.4 . . ?
C38 C46 H46 107.4 . . ?
C48 C46 H46 107.4 . . ?
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 . . ?
N4 C49 C50 130.4(13) . . ?
N4 C49 C54 108.9(12) . . ?
C50 C49 C54 120.6(13) . . ?
C51 C50 C49 119.0(14) . . ?
C51 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
C50 C51 C52 121.7(14) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 H51 119.2 . . ?
C53 C52 C51 120.7(14) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 118.1(14) . . ?
C52 C53 H53 120.9 . . ?
C54 C53 H53 120.9 . . ?
C53 C54 C49 119.9(13) . . ?
C53 C54 C55 133.4(13) . . ?
C49 C54 C55 106.7(12) . . ?
C56 C55 C60 119.6(14) . . ?
C56 C55 C54 133.3(14) . . ?
C60 C55 C54 107.0(12) . . ?
C57 C56 C55 117.9(13) . . ?
C57 C56 H56 121.0 . . ?
C55 C56 H56 121.0 . . ?
C56 C57 C58 122.3(13) . . ?
C56 C57 H57 118.9 . . ?
C58 C57 H57 118.9 . . ?
C59 C58 C57 119.7(14) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C58 C59 C60 119.0(14) . . ?
C58 C59 H59 120.5 . . ?
C60 C59 H59 120.5 . . ?
C59 C60 N4 130.1(13) . . ?
C59 C60 C55 121.3(13) . . ?
N4 C60 C55 108.5(12) . . ?
C62 C61 C66 118.5(13) . . ?
C62 C61 N4 121.1(13) . . ?
C66 C61 N4 120.4(12) . . ?
C61 C62 C63 122.5(13) . . ?
C61 C62 H62 118.8 . . ?
C63 C62 H62 118.8 . . ?
C62 C63 C64 120.7(12) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 H63 119.6 . . ?
C65 C64 C63 116.4(11) . . ?
C65 C64 Au2 123.5(10) . . ?
C63 C64 Au2 120.0(9) . . ?
C64 C65 C66 121.5(12) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 H65 119.3 . . ?
C61 C66 C65 120.4(12) . . ?
C61 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
N5 C67 N6 117.8(11) . . ?
N5 C67 Au2 120.5(10) . . ?
N6 C67 Au2 121.4(9) . . ?
N5 C68 C69 112.7(11) . . ?
N5 C68 H68A 109.1 . . ?
C69 C68 H68A 109.1 . . ?
N5 C68 H68B 109.1 . . ?
C69 C68 H68B 109.1 . . ?
H68A C68 H68B 107.8 . . ?
C71 C69 C72 111.2(12) . . ?
C71 C69 C68 108.8(11) . . ?
C72 C69 C68 110.3(11) . . ?
C71 C69 C70 109.0(11) . . ?
C72 C69 C70 107.1(11) . . ?
C68 C69 C70 110.5(12) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O2 C72 N6 121.0(13) . . ?
O2 C72 C69 122.4(13) . . ?
N6 C72 C69 116.6(12) . . ?
C74 C73 C78 121.0(13) . . ?
C74 C73 N6 117.6(14) . . ?
C78 C73 N6 121.3(13) . . ?
C73 C74 C75 118.5(14) . . ?
C73 C74 C79 122.6(13) . . ?
C75 C74 C79 118.7(13) . . ?
C76 C75 C74 118.5(14) . . ?
C76 C75 H75 120.8 . . ?
C74 C75 H75 120.8 . . ?
C77 C76 C75 121.1(14) . . ?
C77 C76 H76 119.4 . . ?
C75 C76 H76 119.4 . . ?
C76 C77 C78 122.1(14) . . ?
C76 C77 H77 119.0 . . ?
C78 C77 H77 119.0 . . ?
C77 C78 C73 118.7(13) . . ?
C77 C78 C82 121.1(12) . . ?
C73 C78 C82 120.2(13) . . ?
C74 C79 C81 112.5(14) . . ?
C74 C79 C80 108.9(12) . . ?
C81 C79 C80 112.4(13) . . ?
C74 C79 H79 107.6 . . ?
C81 C79 H79 107.6 . . ?
C80 C79 H79 107.6 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 C78 112.6(11) . . ?
C83 C82 C84 110.7(13) . . ?
C78 C82 C84 109.5(12) . . ?
C83 C82 H82 107.9 . . ?
C78 C82 H82 107.9 . . ?
C84 C82 H82 107.9 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C90 124.6(11) . . ?
C86 C85 N5 116.6(10) . . ?
C90 C85 N5 118.7(11) . . ?
C85 C86 C87 113.3(11) . . ?
C85 C86 C94 126.0(11) . . ?
C87 C86 C94 119.9(12) . . ?
C88 C87 C86 123.8(14) . . ?
C88 C87 H87 118.1 . . ?
C86 C87 H87 118.1 . . ?
C89 C88 C87 119.3(15) . . ?
C89 C88 H88 120.4 . . ?
C87 C88 H88 120.4 . . ?
C88 C89 C90 122.5(15) . . ?
C88 C89 H89 118.7 . . ?
C90 C89 H89 118.7 . . ?
C89 C90 C85 116.3(13) . . ?
C89 C90 C91 121.3(13) . . ?
C85 C90 C91 122.4(12) . . ?
C90 C91 C92 110.9(14) . . ?
C90 C91 C93 111.9(13) . . ?
C92 C91 C93 110.6(13) . . ?
C90 C91 H91 107.8 . . ?
C92 C91 H91 107.8 . . ?
C93 C91 H91 107.8 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C86 C94 C95 109.2(12) . . ?
C86 C94 C96 114.5(13) . . ?
C95 C94 C96 109.9(12) . . ?
C86 C94 H94 107.7 . . ?
C95 C94 H94 107.7 . . ?
C96 C94 H94 107.7 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 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
Au1 C16 2.047(13) . ?
Au1 C19 2.062(13) . ?
N1 C12 1.398(17) . ?
N1 C1 1.402(18) . ?
N1 C13 1.439(18) . ?
O1 C21 1.196(16) . ?
C1 C2 1.41(2) . ?
C1 C6 1.43(2) . ?
N2 C19 1.380(16) . ?
N2 C21 1.424(17) . ?
N2 C37 1.429(16) . ?
Au2 C64 2.018(12) . ?
Au2 C67 2.044(13) . ?
O2 C72 1.211(16) . ?
C2 C3 1.37(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.45(2) . ?
C3 H3 0.9500 . ?
N3 C19 1.313(16) . ?
N3 C25 1.448(16) . ?
N3 C20 1.499(16) . ?
C4 C5 1.36(2) . ?
C4 H4 0.9500 . ?
N4 C49 1.383(17) . ?
N4 C60 1.396(17) . ?
N4 C61 1.421(17) . ?
N5 C67 1.327(17) . ?
N5 C85 1.442(16) . ?
N5 C68 1.477(16) . ?
C5 C6 1.38(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.43(2) . ?
N6 C67 1.382(17) . ?
N6 C72 1.392(17) . ?
N6 C73 1.430(17) . ?
C7 C12 1.41(2) . ?
C7 C8 1.41(2) . ?
C8 C9 1.38(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.38(2) . ?
C9 H9 0.9500 . ?
C17 C18 1.392(19) . ?
C17 C16 1.412(19) . ?
C17 H17 0.9500 . ?
C10 C11 1.36(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.38(2) . ?
C11 H11 0.9500 . ?
C13 C18 1.384(19) . ?
C13 C14 1.416(19) . ?
C14 C15 1.377(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(19) . ?
C15 H15 0.9500 . ?
C18 H18 0.9500 . ?
C20 C22 1.524(17) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.508(18) . ?
C22 C24 1.530(17) . ?
C22 C23 1.541(18) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 C30 1.386(19) . ?
C25 C26 1.412(18) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C27 1.380(19) . ?
C26 C34 1.52(2) . ?
C27 C28 1.37(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.37(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(19) . ?
C29 H29 0.9500 . ?
C30 C31 1.55(2) . ?
C31 C33 1.51(2) . ?
C31 C32 1.55(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.533(18) . ?
C34 C36 1.55(2) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.407(19) . ?
C37 C42 1.418(19) . ?
C38 C39 1.391(19) . ?
C38 C46 1.531(19) . ?
C39 C40 1.37(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.38(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.397(19) . ?
C41 H41 0.9500 . ?
C42 C43 1.50(2) . ?
C43 C44 1.53(2) . ?
C43 C45 1.55(2) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.522(19) . ?
C46 C48 1.54(2) . ?
C46 H46 1.0000 . ?
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 C50 1.396(19) . ?
C49 C54 1.411(19) . ?
C50 C51 1.36(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.40(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.40(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.41(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.44(2) . ?
C55 C56 1.40(2) . ?
C55 C60 1.408(19) . ?
C56 C57 1.37(2) . ?
C56 H56 0.9500 . ?
C57 C58 1.41(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.36(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.39(2) . ?
C59 H59 0.9500 . ?
C61 C62 1.375(19) . ?
C61 C66 1.38(2) . ?
C62 C63 1.385(18) . ?
C62 H62 0.9500 . ?
C63 C64 1.445(19) . ?
C63 H63 0.9500 . ?
C64 C65 1.384(18) . ?
C65 C66 1.440(19) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C68 C69 1.533(19) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C71 1.52(2) . ?
C69 C72 1.523(19) . ?
C69 C70 1.554(19) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C73 C74 1.40(2) . ?
C73 C78 1.40(2) . ?
C74 C75 1.42(2) . ?
C74 C79 1.53(2) . ?
C75 C76 1.41(2) . ?
C75 H75 0.9500 . ?
C76 C77 1.35(2) . ?
C76 H76 0.9500 . ?
C77 C78 1.373(19) . ?
C77 H77 0.9500 . ?
C78 C82 1.527(18) . ?
C79 C81 1.53(2) . ?
C79 C80 1.54(2) . ?
C79 H79 1.0000 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.48(2) . ?
C82 C84 1.53(2) . ?
C82 H82 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.400(17) . ?
C85 C90 1.424(18) . ?
C86 C87 1.447(19) . ?
C86 C94 1.492(18) . ?
C87 C88 1.37(2) . ?
C87 H87 0.9500 . ?
C88 C89 1.36(2) . ?
C88 H88 0.9500 . ?
C89 C90 1.40(2) . ?
C89 H89 0.9500 . ?
C90 C91 1.48(2) . ?
C91 C92 1.53(2) . ?
C91 C93 1.54(2) . ?
C91 H91 1.0000 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.51(2) . ?
C94 C96 1.522(19) . ?
C94 H94 1.0000 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
