#------------------------------------------------------------------------------
#$Date: 2020-04-04 07:07:33 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250054 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/44/4134438.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_4134438
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 O2'
_chemical_formula_sum            'C48 H54 Au N3 O2'
_chemical_formula_weight         901.91
_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                98.414(3)
_cell_angle_beta                 102.154(3)
_cell_angle_gamma                101.174(3)
_cell_formula_units_Z            2
_cell_length_a                   11.380(2)
_cell_length_b                   14.959(3)
_cell_length_c                   15.152(3)
_cell_measurement_reflns_used    9640
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.28
_cell_measurement_theta_min      2.58
_cell_volume                     2426.2(8)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0397
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45460
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.402
_exptl_absorpt_coefficient_mu    3.067
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5131
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         9524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0171P)²+1.2182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0408
_refine_ls_wR_factor_ref         0.0412
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9188
_reflns_number_total             9524
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13755_si_004.cif
_cod_data_source_block           mo_Au12_0m_a
_cod_depositor_comments
'Adding full bibliography for 4134433--4134440.cif.'
_cod_original_cell_volume        2426.1(8)
_cod_database_code               4134438
_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 0.59604(2) 0.57494(2) 0.27127(2) 0.01375(3) Uani 1 1 d . . . . .
O1 O 0.99103(14) 0.78541(10) 0.22281(10) 0.0317(3) Uani 1 1 d . . . . .
N1 N 0.15259(15) 0.22266(11) 0.16958(12) 0.0244(4) Uani 1 1 d . . . . .
C1 C 0.03808(17) 0.22968(13) 0.11456(14) 0.0217(4) Uani 1 1 d . . . . .
N2 N 0.81131(13) 0.70951(10) 0.24757(10) 0.0142(3) Uani 1 1 d . . . . .
O2 O 0.84161(17) 0.89206(11) 0.47867(11) 0.0453(5) Uani 1 1 d . . . . .
C2 C 0.03508(17) 0.27816(13) 0.04292(14) 0.0216(4) Uani 1 1 d . . . . .
H2 H 0.1101 0.3066 0.0300 0.026 Uiso 1 1 calc R U . . .
C3 C -0.07700(19) 0.28528(14) -0.00983(15) 0.0267(4) Uani 1 1 d . . . . .
H3 H -0.0781 0.3189 -0.0585 0.032 Uiso 1 1 calc R U . . .
N3 N 0.74889(14) 0.75501(10) 0.38040(10) 0.0167(3) Uani 1 1 d . . . . .
C4 C -0.18707(19) 0.24393(15) 0.00771(16) 0.0331(5) Uani 1 1 d . . . . .
H4 H -0.2637 0.2490 -0.0285 0.040 Uiso 1 1 calc R U . . .
C5 C -0.1844(2) 0.19504(17) 0.07867(18) 0.0381(5) Uani 1 1 d . . . . .
H5 H -0.2598 0.1662 0.0909 0.046 Uiso 1 1 calc R U . . .
C6 C -0.07297(19) 0.18764(15) 0.13216(16) 0.0313(5) Uani 1 1 d . . . . .
H6 H -0.0723 0.1540 0.1807 0.038 Uiso 1 1 calc R U . . .
C7 C 0.16856(17) 0.13467(13) 0.18804(14) 0.0215(4) Uani 1 1 d . . . . .
C8 C 0.12201(19) 0.05544(14) 0.11907(15) 0.0276(4) Uani 1 1 d . . . . .
H8 H 0.0781 0.0600 0.0598 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1396(2) -0.03015(14) 0.13661(17) 0.0319(5) Uani 1 1 d . . . . .
H9 H 0.1066 -0.0841 0.0896 0.038 Uiso 1 1 calc R U . . .
C11 C 0.25151(19) 0.04146(14) 0.29140(16) 0.0291(5) Uani 1 1 d . . . . .
H11 H 0.2964 0.0367 0.3503 0.035 Uiso 1 1 calc R U . . .
C10 C 0.20506(19) -0.03727(14) 0.22235(17) 0.0309(5) Uani 1 1 d . . . . .
H10 H 0.2181 -0.0958 0.2339 0.037 Uiso 1 1 calc R U . . .
C13 C 0.25490(17) 0.30021(13) 0.19616(13) 0.0183(4) Uani 1 1 d . . . . .
C12 C 0.23263(18) 0.12730(14) 0.27472(14) 0.0244(4) Uani 1 1 d . . . . .
H12 H 0.2634 0.1808 0.3225 0.029 Uiso 1 1 calc R U . . .
C14 C 0.23581(17) 0.39006(13) 0.21793(12) 0.0184(4) Uani 1 1 d . . . . .
H14 H 0.1549 0.3983 0.2171 0.022 Uiso 1 1 calc R U . . .
C16 C 0.45782(17) 0.45997(12) 0.24392(12) 0.0158(3) Uani 1 1 d . . . . .
C15 C 0.33526(17) 0.46712(13) 0.24068(12) 0.0181(4) Uani 1 1 d . . . . .
H15 H 0.3198 0.5271 0.2546 0.022 Uiso 1 1 calc R U . . .
C18 C 0.37535(17) 0.29093(12) 0.20069(12) 0.0183(4) Uani 1 1 d . . . . .
H18 H 0.3907 0.2308 0.1876 0.022 Uiso 1 1 calc R U . . .
C17 C 0.47355(17) 0.36877(13) 0.22423(12) 0.0175(4) Uani 1 1 d . . . . .
H17 H 0.5546 0.3599 0.2271 0.021 Uiso 1 1 calc R U . . .
C19 C 0.73207(16) 0.69150(12) 0.30149(12) 0.0145(3) Uani 1 1 d . . . . .
C20 C 0.91738(17) 0.78356(13) 0.26940(13) 0.0202(4) Uani 1 1 d . . . . .
C21 C 0.93324(18) 0.85913(13) 0.35252(13) 0.0216(4) Uani 1 1 d . . . . .
C22 C 0.83953(19) 0.83942(13) 0.40992(14) 0.0249(4) Uani 1 1 d . . . . .
C23 C 0.9179(2) 0.94856(14) 0.31623(15) 0.0294(5) Uani 1 1 d . . . . .
H23A H 0.9784 0.9641 0.2802 0.044 Uiso 1 1 calc R U . . .
H23B H 0.9312 0.9998 0.3683 0.044 Uiso 1 1 calc R U . . .
H23C H 0.8342 0.9385 0.2772 0.044 Uiso 1 1 calc R U . . .
C24 C 1.0627(2) 0.87379(16) 0.41495(15) 0.0322(5) Uani 1 1 d . . . . .
H24A H 1.1244 0.8857 0.3791 0.048 Uiso 1 1 calc R U . . .
H24B H 1.0694 0.8180 0.4406 0.048 Uiso 1 1 calc R U . . .
H24C H 1.0772 0.9271 0.4652 0.048 Uiso 1 1 calc R U . . .
C25 C 0.66511(17) 0.73069(12) 0.43879(12) 0.0181(4) Uani 1 1 d . . . . .
C26 C 0.55566(19) 0.76130(14) 0.42636(13) 0.0235(4) Uani 1 1 d . . . . .
C27 C 0.4746(2) 0.73220(16) 0.47981(14) 0.0294(5) Uani 1 1 d . . . . .
H27 H 0.3992 0.7518 0.4736 0.035 Uiso 1 1 calc R U . . .
C28 C 0.5026(2) 0.67524(16) 0.54165(14) 0.0302(5) Uani 1 1 d . . . . .
H28 H 0.4464 0.6561 0.5773 0.036 Uiso 1 1 calc R U . . .
C29 C 0.61194(19) 0.64600(14) 0.55189(13) 0.0260(4) Uani 1 1 d . . . . .
H29 H 0.6298 0.6068 0.5944 0.031 Uiso 1 1 calc R U . . .
C30 C 0.69631(18) 0.67313(13) 0.50078(12) 0.0214(4) Uani 1 1 d . . . . .
C31 C 0.8167(2) 0.64115(15) 0.51248(14) 0.0278(4) Uani 1 1 d . . . . .
H31 H 0.8495 0.6509 0.4575 0.033 Uiso 1 1 calc R U . . .
C32 C 0.7976(2) 0.53763(16) 0.51556(17) 0.0389(5) Uani 1 1 d . . . . .
H32A H 0.7347 0.5015 0.4608 0.058 Uiso 1 1 calc R U . . .
H32B H 0.7703 0.5264 0.5710 0.058 Uiso 1 1 calc R U . . .
H32C H 0.8756 0.5187 0.5168 0.058 Uiso 1 1 calc R U . . .
C33 C 0.9126(2) 0.70069(17) 0.59744(17) 0.0370(5) Uani 1 1 d . . . . .
H33A H 0.9909 0.6816 0.6018 0.055 Uiso 1 1 calc R U . . .
H33B H 0.8832 0.6924 0.6527 0.055 Uiso 1 1 calc R U . . .
H33C H 0.9250 0.7662 0.5922 0.055 Uiso 1 1 calc R U . . .
C34 C 0.5203(2) 0.82078(15) 0.35655(15) 0.0295(5) Uani 1 1 d . . . . .
H34 H 0.5918 0.8374 0.3286 0.035 Uiso 1 1 calc R U . . .
C35 C 0.4089(2) 0.76655(18) 0.27888(17) 0.0423(6) Uani 1 1 d . . . . .
H35A H 0.3924 0.8044 0.2321 0.063 Uiso 1 1 calc R U . . .
H35B H 0.3364 0.7516 0.3039 0.063 Uiso 1 1 calc R U . . .
H35C H 0.4267 0.7089 0.2509 0.063 Uiso 1 1 calc R U . . .
C36 C 0.4966(3) 0.91139(17) 0.40253(19) 0.0458(6) Uani 1 1 d . . . . .
H36A H 0.4776 0.9493 0.3563 0.069 Uiso 1 1 calc R U . . .
H36B H 0.5705 0.9456 0.4503 0.069 Uiso 1 1 calc R U . . .
H36C H 0.4267 0.8973 0.4305 0.069 Uiso 1 1 calc R U . . .
C37 C 0.78782(16) 0.64330(12) 0.16129(12) 0.0146(3) Uani 1 1 d . . . . .
C38 C 0.84441(17) 0.56820(13) 0.16031(13) 0.0195(4) Uani 1 1 d . . . . .
C39 C 0.81816(19) 0.50570(13) 0.07736(14) 0.0245(4) Uani 1 1 d . . . . .
H39 H 0.8564 0.4546 0.0736 0.029 Uiso 1 1 calc R U . . .
C40 C 0.73681(19) 0.51711(13) 0.00019(13) 0.0241(4) Uani 1 1 d . . . . .
H40 H 0.7192 0.4734 -0.0558 0.029 Uiso 1 1 calc R U . . .
C41 C 0.68069(17) 0.59166(13) 0.00361(13) 0.0204(4) Uani 1 1 d . . . . .
H41 H 0.6243 0.5979 -0.0498 0.024 Uiso 1 1 calc R U . . .
C42 C 0.70613(16) 0.65729(12) 0.08439(12) 0.0160(3) Uani 1 1 d . . . . .
C43 C 0.65004(17) 0.74199(13) 0.08783(13) 0.0208(4) Uani 1 1 d . . . . .
H43 H 0.6521 0.7653 0.1536 0.025 Uiso 1 1 calc R U . . .
C44 C 0.72861(19) 0.81978(14) 0.05487(15) 0.0276(4) Uani 1 1 d . . . . .
H44A H 0.7266 0.7994 -0.0100 0.041 Uiso 1 1 calc R U . . .
H44B H 0.8141 0.8342 0.0918 0.041 Uiso 1 1 calc R U . . .
H44C H 0.6953 0.8754 0.0618 0.041 Uiso 1 1 calc R U . . .
C45 C 0.51524(19) 0.71889(16) 0.03268(16) 0.0318(5) Uani 1 1 d . . . . .
H45A H 0.5110 0.6996 -0.0328 0.048 Uiso 1 1 calc R U . . .
H45B H 0.4812 0.7740 0.0415 0.048 Uiso 1 1 calc R U . . .
H45C H 0.4673 0.6683 0.0540 0.048 Uiso 1 1 calc R U . . .
C46 C 0.93154(19) 0.55388(14) 0.24516(14) 0.0263(4) Uani 1 1 d . . . . .
H46 H 0.9273 0.5994 0.2991 0.032 Uiso 1 1 calc R U . . .
C47 C 1.0653(2) 0.57411(17) 0.23574(18) 0.0386(5) Uani 1 1 d . . . . .
H47A H 1.0714 0.5322 0.1816 0.058 Uiso 1 1 calc R U . . .
H47B H 1.1200 0.5644 0.2910 0.058 Uiso 1 1 calc R U . . .
H47C H 1.0900 0.6386 0.2287 0.058 Uiso 1 1 calc R U . . .
C48 C 0.8921(2) 0.45597(17) 0.26418(17) 0.0393(6) Uani 1 1 d . . . . .
H48A H 0.8060 0.4447 0.2687 0.059 Uiso 1 1 calc R U . . .
H48B H 0.9453 0.4506 0.3222 0.059 Uiso 1 1 calc R U . . .
H48C H 0.8997 0.4100 0.2138 0.059 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
C19 Au1 C16 178.33(6) . . ?
C13 N1 C7 119.78(15) . . ?
C13 N1 C1 120.12(15) . . ?
C7 N1 C1 119.63(15) . . ?
C2 C1 C6 119.15(18) . . ?
C2 C1 N1 120.75(17) . . ?
C6 C1 N1 120.10(18) . . ?
C19 N2 C20 125.95(15) . . ?
C19 N2 C37 116.50(14) . . ?
C20 N2 C37 117.47(14) . . ?
C3 C2 C1 120.32(18) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C19 N3 C22 125.98(16) . . ?
C19 N3 C25 115.59(14) . . ?
C22 N3 C25 118.43(15) . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 119.9(2) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C12 119.48(18) . . ?
C8 C7 N1 120.21(18) . . ?
C12 C7 N1 120.30(17) . . ?
C9 C8 C7 120.2(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C10 C11 C12 120.3(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C9 C10 C11 119.70(19) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C18 C13 C14 118.14(16) . . ?
C18 C13 N1 122.14(17) . . ?
C14 C13 N1 119.72(17) . . ?
C11 C12 C7 119.99(19) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C15 C14 C13 120.17(17) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C17 C16 C15 115.16(16) . . ?
C17 C16 Au1 124.08(13) . . ?
C15 C16 Au1 120.73(13) . . ?
C14 C15 C16 122.92(17) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C17 C18 C13 120.77(17) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C18 C17 C16 122.79(17) . . ?
C18 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
N2 C19 N3 117.39(15) . . ?
N2 C19 Au1 122.71(12) . . ?
N3 C19 Au1 119.88(12) . . ?
O1 C20 N2 120.23(17) . . ?
O1 C20 C21 122.25(17) . . ?
N2 C20 C21 117.52(16) . . ?
C20 C21 C22 114.88(16) . . ?
C20 C21 C24 108.88(17) . . ?
C22 C21 C24 108.18(17) . . ?
C20 C21 C23 107.14(16) . . ?
C22 C21 C23 107.40(16) . . ?
C24 C21 C23 110.33(17) . . ?
O2 C22 N3 119.97(18) . . ?
O2 C22 C21 122.55(18) . . ?
N3 C22 C21 117.48(16) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 123.51(17) . . ?
C26 C25 N3 118.60(16) . . ?
C30 C25 N3 117.79(16) . . ?
C25 C26 C27 116.92(18) . . ?
C25 C26 C34 123.21(17) . . ?
C27 C26 C34 119.84(18) . . ?
C28 C27 C26 121.0(2) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C29 C28 C27 120.44(19) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 121.04(19) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C25 117.09(18) . . ?
C29 C30 C31 120.89(18) . . ?
C25 C30 C31 122.02(17) . . ?
C30 C31 C33 110.56(18) . . ?
C30 C31 C32 112.26(18) . . ?
C33 C31 C32 111.49(18) . . ?
C30 C31 H31 107.4 . . ?
C33 C31 H31 107.4 . . ?
C32 C31 H31 107.4 . . ?
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 C36 111.40(18) . . ?
C26 C34 C35 111.02(18) . . ?
C36 C34 C35 111.3(2) . . ?
C26 C34 H34 107.6 . . ?
C36 C34 H34 107.6 . . ?
C35 C34 H34 107.6 . . ?
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 123.53(16) . . ?
C38 C37 N2 118.82(15) . . ?
C42 C37 N2 117.62(15) . . ?
C39 C38 C37 117.21(17) . . ?
C39 C38 C46 120.27(17) . . ?
C37 C38 C46 122.51(17) . . ?
C40 C39 C38 120.66(17) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 120.81(18) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C42 120.73(17) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C37 117.04(16) . . ?
C41 C42 C43 121.26(16) . . ?
C37 C42 C43 121.68(16) . . ?
C42 C43 C45 112.53(16) . . ?
C42 C43 C44 110.21(15) . . ?
C45 C43 C44 110.89(16) . . ?
C42 C43 H43 107.7 . . ?
C45 C43 H43 107.7 . . ?
C44 C43 H43 107.7 . . ?
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 . . ?
C38 C46 C48 111.33(17) . . ?
C38 C46 C47 110.66(18) . . ?
C48 C46 C47 111.40(18) . . ?
C38 C46 H46 107.8 . . ?
C48 C46 H46 107.8 . . ?
C47 C46 H46 107.8 . . ?
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 . . ?
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 C19 2.0169(18) . ?
Au1 C16 2.0178(18) . ?
O1 C20 1.203(2) . ?
N1 C13 1.416(2) . ?
N1 C7 1.422(2) . ?
N1 C1 1.423(2) . ?
C1 C2 1.389(3) . ?
C1 C6 1.395(3) . ?
N2 C19 1.354(2) . ?
N2 C20 1.414(2) . ?
N2 C37 1.460(2) . ?
O2 C22 1.203(2) . ?
C2 C3 1.388(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
N3 C19 1.367(2) . ?
N3 C22 1.412(2) . ?
N3 C25 1.462(2) . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.392(3) . ?
C7 C12 1.392(3) . ?
C8 C9 1.388(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(3) . ?
C9 H9 0.9500 . ?
C11 C10 1.388(3) . ?
C11 C12 1.392(3) . ?
C11 H11 0.9500 . ?
C10 H10 0.9500 . ?
C13 C18 1.393(3) . ?
C13 C14 1.406(3) . ?
C12 H12 0.9500 . ?
C14 C15 1.394(3) . ?
C14 H14 0.9500 . ?
C16 C17 1.407(3) . ?
C16 C15 1.411(3) . ?
C15 H15 0.9500 . ?
C18 C17 1.392(3) . ?
C18 H18 0.9500 . ?
C17 H17 0.9500 . ?
C20 C21 1.518(3) . ?
C21 C22 1.525(3) . ?
C21 C24 1.530(3) . ?
C21 C23 1.545(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.394(3) . ?
C25 C30 1.402(3) . ?
C26 C27 1.399(3) . ?
C26 C34 1.519(3) . ?
C27 C28 1.385(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.521(3) . ?
C31 C33 1.529(3) . ?
C31 C32 1.530(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 C36 1.530(3) . ?
C34 C35 1.531(3) . ?
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 1.399(2) . ?
C37 C42 1.399(2) . ?
C38 C39 1.390(3) . ?
C38 C46 1.519(3) . ?
C39 C40 1.385(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.388(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.391(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.524(2) . ?
C43 C45 1.530(3) . ?
C43 C44 1.535(3) . ?
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 C48 1.534(3) . ?
C46 C47 1.535(3) . ?
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 . ?
