#------------------------------------------------------------------------------
#$Date: 2020-04-04 07:07:33 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250054 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/44/4134437.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_4134437
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 H52 Au N3 O2'
_chemical_formula_sum            'C48 H52 Au N3 O2'
_chemical_formula_weight         899.89
_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                113.992(8)
_cell_angle_beta                 98.581(11)
_cell_angle_gamma                95.042(9)
_cell_formula_units_Z            2
_cell_length_a                   11.018(7)
_cell_length_b                   14.238(9)
_cell_length_c                   14.308(9)
_cell_measurement_reflns_used    6800
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.26
_cell_volume                     2000(2)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0907
_diffrn_reflns_av_unetI/netI     0.0887
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27321
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.587
_exptl_absorpt_coefficient_mu    3.721
_exptl_absorpt_correction_T_max  0.0236
_exptl_absorpt_correction_T_min  0.0047
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_refine_diff_density_max         6.030
_refine_diff_density_min         -2.864
_refine_diff_density_rms         0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0967
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1907P)²+19.4721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2614
_refine_ls_wR_factor_ref         0.2894
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5799
_reflns_number_total             7837
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13755_si_003.cif
_cod_data_source_block           mo_Au19_0m_a
_cod_depositor_comments
'Adding full bibliography for 4134433--4134440.cif.'
_cod_database_code               4134437
_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 0.45051(5) 0.43981(4) 0.23018(5) 0.0456(2) Uani 1 1 d . . . . .
N1 N 0.7349(11) 0.8969(9) 0.4194(11) 0.047(3) Uani 1 1 d . . . . .
O1 O 0.0614(9) 0.1522(8) 0.1262(10) 0.053(3) Uani 1 1 d . . . . .
C1 C 0.7235(15) 0.9696(11) 0.5148(13) 0.049(4) Uani 1 1 d . . . . .
O2 O 0.4460(10) 0.0420(8) 0.0943(9) 0.052(3) Uani 1 1 d . . . . .
N2 N 0.4278(11) 0.2114(8) 0.1431(9) 0.039(2) Uani 1 1 d . . . . .
C2 C 0.6520(14) 0.9594(12) 0.5842(13) 0.051(4) Uani 1 1 d . . . . .
H2 H 0.5996 0.8957 0.5674 0.062 Uiso 1 1 calc R U . . .
C3 C 0.6598(16) 1.0427(12) 0.6757(14) 0.054(4) Uani 1 1 d . . . . .
H3 H 0.6106 1.0371 0.7229 0.065 Uiso 1 1 calc R U . . .
N3 N 0.2389(11) 0.2667(8) 0.1688(9) 0.037(2) Uani 1 1 d . . . . .
C4 C 0.7366(15) 1.1362(12) 0.7035(15) 0.058(4) Uani 1 1 d . . . . .
H4 H 0.7376 1.1931 0.7685 0.069 Uiso 1 1 calc R U . . .
C5 C 0.8135(17) 1.1487(12) 0.6376(14) 0.060(4) Uani 1 1 d . . . . .
H5 H 0.8680 1.2120 0.6568 0.072 Uiso 1 1 calc R U . . .
C6 C 0.8046(13) 1.0615(11) 0.5412(14) 0.049(4) Uani 1 1 d . . . . .
C7 C 0.8728(15) 1.0446(11) 0.4592(13) 0.052(4) Uani 1 1 d . . . . .
C8 C 0.9595(18) 1.1082(12) 0.4415(14) 0.056(4) Uani 1 1 d . . . . .
H8 H 0.9869 1.1788 0.4902 0.067 Uiso 1 1 calc R U . . .
C9 C 1.0059(15) 1.0660(13) 0.3502(14) 0.056(4) Uani 1 1 d . . . . .
H9 H 1.0707 1.1061 0.3387 0.067 Uiso 1 1 calc R U . . .
C10 C 0.9575(16) 0.9659(13) 0.2765(14) 0.052(4) Uani 1 1 d . . . . .
H10 H 0.9886 0.9402 0.2138 0.062 Uiso 1 1 calc R U . . .
C11 C 0.8678(13) 0.9017(13) 0.2884(13) 0.048(3) Uani 1 1 d . . . . .
H11 H 0.8342 0.8340 0.2351 0.058 Uiso 1 1 calc R U . . .
C12 C 0.8271(13) 0.9415(10) 0.3849(11) 0.039(3) Uani 1 1 d . . . . .
C13 C 0.6706(15) 0.7919(11) 0.3669(12) 0.045(3) Uani 1 1 d . . . . .
C14 C 0.5428(16) 0.7756(10) 0.3618(12) 0.046(3) Uani 1 1 d . . . . .
H14 H 0.5008 0.8335 0.3879 0.056 Uiso 1 1 calc R U . . .
C15 C 0.4767(15) 0.6751(10) 0.3187(11) 0.043(3) Uani 1 1 d . . . . .
H15 H 0.3891 0.6645 0.3134 0.051 Uiso 1 1 calc R U . . .
C16 C 0.5397(13) 0.5873(11) 0.2822(11) 0.042(3) Uani 1 1 d . . . . .
C18 C 0.7303(16) 0.7081(11) 0.3274(11) 0.045(3) Uani 1 1 d . . . . .
H18 H 0.8171 0.7198 0.3294 0.054 Uiso 1 1 calc R U . . .
C17 C 0.6686(13) 0.6091(12) 0.2856(13) 0.048(3) Uani 1 1 d . . . . .
H17 H 0.7128 0.5529 0.2580 0.057 Uiso 1 1 calc R U . . .
C19 C 0.3661(12) 0.2912(10) 0.1768(10) 0.035(3) Uani 1 1 d . . . . .
C20 C 0.3777(11) 0.1049(11) 0.1050(12) 0.040(3) Uani 1 1 d . . . . .
C21 C 0.2380(12) 0.0751(10) 0.0731(12) 0.041(3) Uani 1 1 d . . . . .
C22 C 0.1706(12) 0.1674(10) 0.1260(11) 0.039(3) Uani 1 1 d . . . . .
C23 C 0.1940(15) -0.0172(11) 0.0935(14) 0.051(4) Uani 1 1 d . . . . .
H23A H 0.1063 -0.0442 0.0594 0.077 Uiso 1 1 calc R U . . .
H23B H 0.2032 0.0047 0.1689 0.077 Uiso 1 1 calc R U . . .
H23C H 0.2440 -0.0720 0.0653 0.077 Uiso 1 1 calc R U . . .
C24 C 0.2088(14) 0.0445(12) -0.0455(13) 0.050(4) Uani 1 1 d . . . . .
H24A H 0.2547 -0.0111 -0.0809 0.075 Uiso 1 1 calc R U . . .
H24B H 0.2338 0.1054 -0.0582 0.075 Uiso 1 1 calc R U . . .
H24C H 0.1193 0.0200 -0.0727 0.075 Uiso 1 1 calc R U . . .
C25 C 0.5635(14) 0.2383(10) 0.1522(13) 0.047(3) Uani 1 1 d . . . . .
C26 C 0.6045(15) 0.2675(11) 0.0800(13) 0.048(3) Uani 1 1 d . . . . .
C27 C 0.7301(16) 0.2911(12) 0.0895(15) 0.056(4) Uani 1 1 d . . . . .
H27 H 0.7603 0.3156 0.0433 0.067 Uiso 1 1 calc R U . . .
C28 C 0.8116(15) 0.2802(12) 0.1629(15) 0.057(4) Uani 1 1 d . . . . .
H28 H 0.8982 0.2921 0.1642 0.069 Uiso 1 1 calc R U . . .
C29 C 0.7724(14) 0.2526(11) 0.2355(14) 0.053(4) Uani 1 1 d . . . . .
H29 H 0.8316 0.2479 0.2883 0.063 Uiso 1 1 calc R U . . .
C30 C 0.6446(14) 0.2309(11) 0.2325(14) 0.049(4) Uani 1 1 d . . . . .
C31 C 0.6026(15) 0.2035(11) 0.3155(13) 0.048(3) Uani 1 1 d . . . . .
H31 H 0.5096 0.1932 0.3015 0.058 Uiso 1 1 calc R U . . .
C32 C 0.650(2) 0.2911(16) 0.4244(15) 0.074(5) Uani 1 1 d . . . . .
H32A H 0.7410 0.3023 0.4408 0.111 Uiso 1 1 calc R U . . .
H32B H 0.6174 0.2722 0.4757 0.111 Uiso 1 1 calc R U . . .
H32C H 0.6215 0.3552 0.4269 0.111 Uiso 1 1 calc R U . . .
C33 C 0.6418(16) 0.1014(14) 0.3101(15) 0.057(4) Uani 1 1 d . . . . .
H33A H 0.6139 0.0469 0.2387 0.086 Uiso 1 1 calc R U . . .
H33B H 0.6040 0.0808 0.3582 0.086 Uiso 1 1 calc R U . . .
H33C H 0.7326 0.1110 0.3299 0.086 Uiso 1 1 calc R U . . .
C34 C 0.5115(15) 0.2744(11) -0.0078(13) 0.049(4) Uani 1 1 d . . . . .
H34 H 0.4296 0.2818 0.0143 0.059 Uiso 1 1 calc R U . . .
C35 C 0.550(2) 0.3673(13) -0.0311(14) 0.062(5) Uani 1 1 d . . . . .
H35A H 0.6247 0.3571 -0.0617 0.093 Uiso 1 1 calc R U . . .
H35B H 0.5688 0.4314 0.0340 0.093 Uiso 1 1 calc R U . . .
H35C H 0.4825 0.3729 -0.0803 0.093 Uiso 1 1 calc R U . . .
C36 C 0.4938(18) 0.1738(13) -0.1066(15) 0.058(4) Uani 1 1 d . . . . .
H36A H 0.4264 0.1742 -0.1595 0.088 Uiso 1 1 calc R U . . .
H36B H 0.4725 0.1143 -0.0908 0.088 Uiso 1 1 calc R U . . .
H36C H 0.5710 0.1680 -0.1333 0.088 Uiso 1 1 calc R U . . .
C37 C 0.1722(13) 0.3543(10) 0.2072(13) 0.047(3) Uani 1 1 d . . . . .
C38 C 0.1587(14) 0.3936(11) 0.3108(13) 0.048(3) Uani 1 1 d . . . . .
C39 C 0.1015(16) 0.4804(11) 0.3429(15) 0.056(4) Uani 1 1 d . . . . .
H39 H 0.0914 0.5115 0.4133 0.067 Uiso 1 1 calc R U . . .
C40 C 0.0591(17) 0.5229(12) 0.2780(15) 0.061(4) Uani 1 1 d . . . . .
H40 H 0.0223 0.5839 0.3045 0.073 Uiso 1 1 calc R U . . .
C41 C 0.0679(17) 0.4802(12) 0.1745(15) 0.058(4) Uani 1 1 d . . . . .
H41 H 0.0343 0.5097 0.1295 0.070 Uiso 1 1 calc R U . . .
C42 C 0.1263(14) 0.3937(11) 0.1363(13) 0.049(4) Uani 1 1 d . . . . .
C43 C 0.1342(14) 0.3467(12) 0.0216(14) 0.053(4) Uani 1 1 d . . . . .
H43 H 0.1815 0.2875 0.0105 0.063 Uiso 1 1 calc R U . . .
C44 C 0.2082(16) 0.4229(14) -0.0065(16) 0.059(4) Uani 1 1 d . . . . .
H44A H 0.2222 0.3866 -0.0776 0.089 Uiso 1 1 calc R U . . .
H44B H 0.2885 0.4517 0.0426 0.089 Uiso 1 1 calc R U . . .
H44C H 0.1617 0.4795 -0.0026 0.089 Uiso 1 1 calc R U . . .
C45 C 0.0080(17) 0.3007(14) -0.0490(15) 0.060(4) Uani 1 1 d . . . . .
H45A H 0.0173 0.2705 -0.1220 0.091 Uiso 1 1 calc R U . . .
H45B H -0.0435 0.3556 -0.0379 0.091 Uiso 1 1 calc R U . . .
H45C H -0.0320 0.2463 -0.0331 0.091 Uiso 1 1 calc R U . . .
C46 C 0.2037(16) 0.3469(12) 0.3822(13) 0.051(4) Uani 1 1 d . . . . .
H46 H 0.2021 0.2715 0.3371 0.062 Uiso 1 1 calc R U . . .
C47 C 0.3384(16) 0.3910(17) 0.4422(15) 0.066(5) Uani 1 1 d . . . . .
H47A H 0.3936 0.3823 0.3925 0.098 Uiso 1 1 calc R U . . .
H47B H 0.3627 0.3538 0.4846 0.098 Uiso 1 1 calc R U . . .
H47C H 0.3450 0.4653 0.4878 0.098 Uiso 1 1 calc R U . . .
C48 C 0.1170(19) 0.3504(15) 0.4565(16) 0.066(5) Uani 1 1 d . . . . .
H48A H 0.0353 0.3096 0.4163 0.100 Uiso 1 1 calc R U . . .
H48B H 0.1080 0.4228 0.4975 0.100 Uiso 1 1 calc R U . . .
H48C H 0.1519 0.3210 0.5038 0.100 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 178.3(5) . . ?
C1 N1 C12 107.9(11) . . ?
C1 N1 C13 126.3(12) . . ?
C12 N1 C13 125.7(12) . . ?
N1 C1 C6 109.3(14) . . ?
N1 C1 C2 129.4(13) . . ?
C6 C1 C2 121.2(15) . . ?
C19 N2 C20 126.3(11) . . ?
C19 N2 C25 116.3(11) . . ?
C20 N2 C25 117.3(10) . . ?
C3 C2 C1 117.9(14) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 122.6(16) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C22 N3 C19 125.9(11) . . ?
C22 N3 C37 117.6(11) . . ?
C19 N3 C37 116.5(10) . . ?
C3 C4 C5 121.4(15) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 116.1(15) . . ?
C4 C5 H5 122.0 . . ?
C6 C5 H5 122.0 . . ?
C1 C6 C5 120.8(16) . . ?
C1 C6 C7 108.1(14) . . ?
C5 C6 C7 131.0(15) . . ?
C8 C7 C12 121.2(16) . . ?
C8 C7 C6 133.3(15) . . ?
C12 C7 C6 105.4(13) . . ?
C7 C8 C9 118.2(15) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C10 C9 C8 119.9(15) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 123.9(16) . . ?
C11 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C10 C11 C12 116.4(15) . . ?
C10 C11 H11 121.8 . . ?
C12 C11 H11 121.8 . . ?
N1 C12 C7 109.4(13) . . ?
N1 C12 C11 130.1(13) . . ?
C7 C12 C11 120.2(14) . . ?
C18 C13 C14 119.6(14) . . ?
C18 C13 N1 122.8(14) . . ?
C14 C13 N1 117.5(12) . . ?
C15 C14 C13 120.2(13) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.4(14) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 116.5(13) . . ?
C17 C16 Au1 121.5(11) . . ?
C15 C16 Au1 121.9(10) . . ?
C17 C18 C13 121.5(15) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
C18 C17 C16 121.6(14) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
N2 C19 N3 116.7(11) . . ?
N2 C19 Au1 121.8(9) . . ?
N3 C19 Au1 121.4(9) . . ?
O2 C20 N2 119.8(12) . . ?
O2 C20 C21 122.8(12) . . ?
N2 C20 C21 117.3(11) . . ?
C20 C21 C23 110.9(12) . . ?
C20 C21 C24 104.9(11) . . ?
C23 C21 C24 109.7(12) . . ?
C20 C21 C22 112.4(11) . . ?
C23 C21 C22 111.0(12) . . ?
C24 C21 C22 107.6(12) . . ?
O1 C22 N3 122.1(12) . . ?
O1 C22 C21 120.3(12) . . ?
N3 C22 C21 117.6(11) . . ?
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 122.6(14) . . ?
C26 C25 N2 119.0(14) . . ?
C30 C25 N2 118.4(13) . . ?
C27 C26 C25 117.9(16) . . ?
C27 C26 C34 121.2(14) . . ?
C25 C26 C34 120.9(14) . . ?
C28 C27 C26 121.3(16) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 121.2(16) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C30 120.2(16) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 116.5(15) . . ?
C25 C30 C31 123.9(13) . . ?
C29 C30 C31 119.5(15) . . ?
C30 C31 C32 111.7(14) . . ?
C30 C31 C33 111.3(13) . . ?
C32 C31 C33 110.8(16) . . ?
C30 C31 H31 107.6 . . ?
C32 C31 H31 107.6 . . ?
C33 C31 H31 107.6 . . ?
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 . . ?
C36 C34 C35 109.7(14) . . ?
C36 C34 C26 109.4(12) . . ?
C35 C34 C26 113.6(14) . . ?
C36 C34 H34 108.0 . . ?
C35 C34 H34 108.0 . . ?
C26 C34 H34 108.0 . . ?
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 124.4(14) . . ?
C38 C37 N3 118.7(13) . . ?
C42 C37 N3 117.0(14) . . ?
C39 C38 C37 115.1(15) . . ?
C39 C38 C46 122.0(15) . . ?
C37 C38 C46 122.8(14) . . ?
C40 C39 C38 122.4(17) . . ?
C40 C39 H39 118.8 . . ?
C38 C39 H39 118.8 . . ?
C39 C40 C41 121.8(16) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C40 C41 C42 119.4(17) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C41 C42 C37 116.8(16) . . ?
C41 C42 C43 118.9(14) . . ?
C37 C42 C43 124.3(14) . . ?
C45 C43 C44 112.6(15) . . ?
C45 C43 C42 112.1(13) . . ?
C44 C43 C42 112.0(14) . . ?
C45 C43 H43 106.6 . . ?
C44 C43 H43 106.6 . . ?
C42 C43 H43 106.6 . . ?
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 112.4(15) . . ?
C38 C46 C47 114.3(13) . . ?
C48 C46 C47 110.8(15) . . ?
C38 C46 H46 106.2 . . ?
C48 C46 H46 106.2 . . ?
C47 C46 H46 106.2 . . ?
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 2.014(13) . ?
Au1 C16 2.019(14) . ?
N1 C1 1.37(2) . ?
N1 C12 1.403(17) . ?
N1 C13 1.430(18) . ?
O1 C22 1.204(16) . ?
C1 C6 1.39(2) . ?
C1 C2 1.40(2) . ?
O2 C20 1.197(16) . ?
N2 C19 1.332(17) . ?
N2 C20 1.412(17) . ?
N2 C25 1.483(18) . ?
C2 C3 1.35(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.38(2) . ?
C3 H3 0.9500 . ?
N3 C22 1.383(16) . ?
N3 C19 1.390(17) . ?
N3 C37 1.456(17) . ?
C4 C5 1.41(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.41(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.44(2) . ?
C7 C8 1.38(2) . ?
C7 C12 1.41(2) . ?
C8 C9 1.39(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.38(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.36(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.42(2) . ?
C11 H11 0.9500 . ?
C13 C18 1.37(2) . ?
C13 C14 1.39(2) . ?
C14 C15 1.387(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.43(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.416(19) . ?
C18 C17 1.35(2) . ?
C18 H18 0.9500 . ?
C17 H17 0.9500 . ?
C20 C21 1.508(17) . ?
C21 C23 1.51(2) . ?
C21 C24 1.54(2) . ?
C21 C22 1.545(19) . ?
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 1.38(2) . ?
C25 C30 1.39(2) . ?
C26 C27 1.37(2) . ?
C26 C34 1.54(2) . ?
C27 C28 1.35(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.36(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.41(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.51(2) . ?
C31 C32 1.52(2) . ?
C31 C33 1.53(2) . ?
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 1.52(2) . ?
C34 C35 1.53(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 1.39(2) . ?
C37 C42 1.40(2) . ?
C38 C39 1.38(2) . ?
C38 C46 1.48(2) . ?
C39 C40 1.35(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.38(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.39(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.52(2) . ?
C43 C45 1.51(2) . ?
C43 C44 1.52(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 C48 1.52(2) . ?
C46 C47 1.53(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 . ?
