#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/63/7106371.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_7106371
loop_
_publ_author_name
'Stephanie Dupuy'
'Faima Lazreg'
'Alexandra M. Z. Slawin'
'Catherine S. J. Cazin'
'Steven P. Nolan'
_publ_section_title
;
 Decarboxylation of aromatic carboxylic acids by gold(I)-N-heterocyclic
 carbene (NHC) complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              5455
_journal_paper_doi               10.1039/c1cc10917k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C35 H45 Au N2 O2'
_chemical_formula_sum            'C35 H45 Au N2 O2'
_chemical_formula_weight         722.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.115(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.781(4)
_cell_length_b                   15.622(3)
_cell_length_c                   22.100(5)
_cell_measurement_reflns_used    10489
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      2.0
_cell_volume                     6737(2)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20874
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    4.398
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.368
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6080
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0267P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                4866
_reflns_number_total             6080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10917k.txt
_cod_data_source_block           3A
_cod_original_cell_volume        6737(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7106371
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.233552(11) 0.117159(16) 0.160351(11) 0.02730(11) Uani 1 1 d . . .
C1 C 0.2428(3) 0.2298(4) 0.2068(3) 0.0261(15) Uani 1 1 d . . .
N2 N 0.2390(2) 0.3096(3) 0.1820(3) 0.0288(13) Uani 1 1 d . . .
C3 C 0.2468(3) 0.3719(4) 0.2277(3) 0.0338(17) Uani 1 1 d . . .
H3A H 0.2461 0.4321 0.2211 0.041 Uiso 1 1 calc R . .
C4 C 0.2556(3) 0.3313(4) 0.2840(3) 0.0302(16) Uani 1 1 d . . .
H4A H 0.2617 0.3572 0.3245 0.036 Uiso 1 1 calc R . .
N5 N 0.2538(2) 0.2445(3) 0.2708(2) 0.0263(12) Uani 1 1 d . . .
C6 C 0.2276(3) 0.3263(4) 0.1148(3) 0.0283(15) Uani 1 1 d . . .
C7 C 0.1605(3) 0.3216(4) 0.0721(3) 0.0301(15) Uani 1 1 d . . .
C8 C 0.1515(3) 0.3382(4) 0.0068(3) 0.0370(17) Uani 1 1 d . . .
H8A H 0.1068 0.3358 -0.0245 0.044 Uiso 1 1 calc R . .
C9 C 0.2057(4) 0.3575(4) -0.0122(3) 0.0400(17) Uani 1 1 d . . .
H9A H 0.1979 0.3684 -0.0565 0.048 Uiso 1 1 calc R . .
C10 C 0.2716(4) 0.3618(4) 0.0316(4) 0.0416(18) Uani 1 1 d . . .
H10A H 0.3087 0.3753 0.0174 0.050 Uiso 1 1 calc R . .
C11 C 0.2836(3) 0.3461(4) 0.0966(4) 0.0355(17) Uani 1 1 d . . .
C12 C 0.0995(3) 0.2987(4) 0.0913(3) 0.0375(17) Uani 1 1 d . . .
H12A H 0.1172 0.2868 0.1387 0.045 Uiso 1 1 calc R . .
C13 C 0.0499(3) 0.3744(4) 0.0802(4) 0.051(2) Uani 1 1 d . . .
H13A H 0.0747 0.4250 0.1026 0.076 Uiso 1 1 calc R . .
H13B H 0.0132 0.3602 0.0969 0.076 Uiso 1 1 calc R . .
H13C H 0.0301 0.3863 0.0339 0.076 Uiso 1 1 calc R . .
C14 C 0.0633(3) 0.2177(5) 0.0577(4) 0.049(2) Uani 1 1 d . . .
H14A H 0.0963 0.1706 0.0663 0.073 Uiso 1 1 calc R . .
H14B H 0.0438 0.2279 0.0111 0.073 Uiso 1 1 calc R . .
H14C H 0.0265 0.2028 0.0740 0.073 Uiso 1 1 calc R . .
C15 C 0.3565(3) 0.3505(5) 0.1455(4) 0.048(2) Uani 1 1 d . . .
H15A H 0.3537 0.3752 0.1863 0.057 Uiso 1 1 calc R . .
C16 C 0.4056(4) 0.4064(6) 0.1244(6) 0.097(4) Uani 1 1 d . . .
H16A H 0.4509 0.4065 0.1582 0.145 Uiso 1 1 calc R . .
H16B H 0.3880 0.4651 0.1169 0.145 Uiso 1 1 calc R . .
H16C H 0.4095 0.3834 0.0845 0.145 Uiso 1 1 calc R . .
C17 C 0.3883(3) 0.2631(5) 0.1608(4) 0.048(2) Uani 1 1 d . . .
H17A H 0.3588 0.2260 0.1757 0.071 Uiso 1 1 calc R . .
H17B H 0.4334 0.2679 0.1946 0.071 Uiso 1 1 calc R . .
H17C H 0.3936 0.2384 0.1220 0.071 Uiso 1 1 calc R . .
C18 C 0.2655(3) 0.1776(4) 0.3200(3) 0.0274(15) Uani 1 1 d . . .
C19 C 0.3314(3) 0.1463(4) 0.3465(3) 0.0316(15) Uani 1 1 d . . .
C20 C 0.3421(3) 0.0854(5) 0.3956(3) 0.0387(17) Uani 1 1 d . . .
H20A H 0.3868 0.0628 0.4160 0.046 Uiso 1 1 calc R . .
C21 C 0.2898(3) 0.0581(5) 0.4145(3) 0.0438(19) Uani 1 1 d . . .
H21A H 0.2983 0.0163 0.4475 0.053 Uiso 1 1 calc R . .
C22 C 0.2248(4) 0.0904(5) 0.3862(4) 0.052(2) Uani 1 1 d . . .
H22A H 0.1888 0.0702 0.3998 0.062 Uiso 1 1 calc R . .
C23 C 0.2110(3) 0.1518(5) 0.3383(3) 0.0428(19) Uani 1 1 d . . .
C24 C 0.3901(3) 0.1757(4) 0.3259(3) 0.0399(17) Uani 1 1 d U . .
H24A H 0.3728 0.2226 0.2936 0.048 Uiso 1 1 calc R . .
C25 C 0.4484(4) 0.2126(7) 0.3842(5) 0.089(3) Uani 1 1 d . . .
H25A H 0.4305 0.2593 0.4034 0.133 Uiso 1 1 calc R . .
H25B H 0.4850 0.2344 0.3699 0.133 Uiso 1 1 calc R . .
H25C H 0.4667 0.1674 0.4163 0.133 Uiso 1 1 calc R . .
C26 C 0.4169(4) 0.1037(5) 0.2942(4) 0.064(3) Uani 1 1 d . . .
H26A H 0.3794 0.0820 0.2568 0.096 Uiso 1 1 calc R . .
H26B H 0.4347 0.0573 0.3253 0.096 Uiso 1 1 calc R . .
H26C H 0.4536 0.1257 0.2801 0.096 Uiso 1 1 calc R . .
C27 C 0.1379(3) 0.1848(6) 0.3041(5) 0.066(3) Uani 1 1 d . . .
H27A H 0.1408 0.2417 0.2845 0.080 Uiso 1 1 calc R . .
C28 C 0.0978(3) 0.1955(5) 0.3499(5) 0.062(3) Uani 1 1 d . . .
H28A H 0.1221 0.2353 0.3845 0.093 Uiso 1 1 calc R . .
H28B H 0.0932 0.1399 0.3685 0.093 Uiso 1 1 calc R . .
H28C H 0.0521 0.2184 0.3261 0.093 Uiso 1 1 calc R . .
C29 C 0.0996(5) 0.1204(6) 0.2482(6) 0.098(4) Uani 1 1 d U . .
H29A H 0.1254 0.1148 0.2187 0.147 Uiso 1 1 calc R . .
H29B H 0.0536 0.1422 0.2245 0.147 Uiso 1 1 calc R . .
H29C H 0.0961 0.0643 0.2666 0.147 Uiso 1 1 calc R . .
C31 C 0.2231(3) 0.0054(4) 0.1113(3) 0.0297(15) Uani 1 1 d . . .
O32 O 0.1047(2) 0.0077(3) 0.0859(2) 0.0470(12) Uani 1 1 d U . .
C32 C 0.1614(3) -0.0337(4) 0.0795(3) 0.0352(17) Uani 1 1 d . . .
C33 C 0.1529(4) -0.1097(5) 0.0441(4) 0.052(2) Uani 1 1 d . . .
H33A H 0.1089 -0.1341 0.0239 0.063 Uiso 1 1 calc R . .
C34 C 0.2113(4) -0.1482(6) 0.0397(4) 0.061(2) Uani 1 1 d . . .
H34A H 0.2071 -0.2005 0.0168 0.073 Uiso 1 1 calc R . .
C35 C 0.2753(4) -0.1121(4) 0.0677(4) 0.0433(19) Uani 1 1 d . . .
H35A H 0.3149 -0.1377 0.0633 0.052 Uiso 1 1 calc R . .
O36 O 0.3422(2) 0.0026(3) 0.1345(2) 0.0465(13) Uani 1 1 d . . .
C36 C 0.2798(3) -0.0369(4) 0.1028(3) 0.0339(16) Uani 1 1 d . . .
C37 C 0.0487(7) -0.0270(12) 0.0759(9) 0.223(8) Uani 1 1 d U . .
H37A H 0.0405 -0.0692 0.0413 0.334 Uiso 1 1 calc R . .
H37B H 0.0124 0.0163 0.0634 0.334 Uiso 1 1 calc R . .
H37C H 0.0486 -0.0558 0.1153 0.334 Uiso 1 1 calc R . .
C38 C 0.4019(4) -0.0350(6) 0.1288(4) 0.067(2) Uani 1 1 d U . .
H38A H 0.4060 -0.0943 0.1442 0.101 Uiso 1 1 calc R . .
H38B H 0.4423 -0.0025 0.1547 0.101 Uiso 1 1 calc R . .
H38C H 0.3988 -0.0343 0.0835 0.101 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C31 178.5(2) . . ?
N2 C1 N5 103.2(5) . . ?
N2 C1 Au1 128.1(5) . . ?
N5 C1 Au1 128.7(5) . . ?
C1 N2 C3 112.3(6) . . ?
C1 N2 C6 123.2(6) . . ?
C3 N2 C6 124.4(5) . . ?
C4 C3 N2 106.8(6) . . ?
C4 C3 H3A 126.6 . . ?
N2 C3 H3A 126.6 . . ?
C3 C4 N5 106.3(6) . . ?
C3 C4 H4A 126.8 . . ?
N5 C4 H4A 126.8 . . ?
C1 N5 C4 111.3(5) . . ?
C1 N5 C18 124.8(5) . . ?
C4 N5 C18 123.8(5) . . ?
C7 C6 C11 123.9(6) . . ?
C7 C6 N2 117.4(5) . . ?
C11 C6 N2 118.7(5) . . ?
C6 C7 C8 115.7(6) . . ?
C6 C7 C12 124.2(6) . . ?
C8 C7 C12 120.1(5) . . ?
C9 C8 C7 121.4(6) . . ?
C9 C8 H8A 119.3 . . ?
C7 C8 H8A 119.3 . . ?
C8 C9 C10 121.4(7) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
C9 C10 C11 119.8(6) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C10 C11 C6 117.8(6) . . ?
C10 C11 C15 120.3(6) . . ?
C6 C11 C15 121.9(7) . . ?
C7 C12 C14 112.3(6) . . ?
C7 C12 C13 110.8(6) . . ?
C14 C12 C13 111.7(5) . . ?
C7 C12 H12A 107.3 . . ?
C14 C12 H12A 107.3 . . ?
C13 C12 H12A 107.3 . . ?
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 . . ?
C17 C15 C11 111.8(6) . . ?
C17 C15 C16 107.3(6) . . ?
C11 C15 C16 114.3(7) . . ?
C17 C15 H15A 107.7 . . ?
C11 C15 H15A 107.7 . . ?
C16 C15 H15A 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 124.2(6) . . ?
C19 C18 N5 117.1(5) . . ?
C23 C18 N5 118.6(5) . . ?
C18 C19 C20 116.1(6) . . ?
C18 C19 C24 123.3(6) . . ?
C20 C19 C24 120.5(6) . . ?
C21 C20 C19 121.3(6) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
C20 C21 C22 120.7(7) . . ?
C20 C21 H21A 119.7 . . ?
C22 C21 H21A 119.7 . . ?
C23 C22 C21 120.9(7) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C22 C23 C18 116.7(6) . . ?
C22 C23 C27 121.3(6) . . ?
C18 C23 C27 121.8(7) . . ?
C19 C24 C26 111.9(6) . . ?
C19 C24 C25 110.2(6) . . ?
C26 C24 C25 110.7(6) . . ?
C19 C24 H24A 108.0 . . ?
C26 C24 H24A 108.0 . . ?
C25 C24 H24A 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C28 112.6(7) . . ?
C23 C27 C29 108.6(8) . . ?
C28 C27 C29 110.2(7) . . ?
C23 C27 H27A 108.4 . . ?
C28 C27 H27A 108.4 . . ?
C29 C27 H27A 108.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 C36 113.3(6) . . ?
C32 C31 Au1 124.4(5) . . ?
C36 C31 Au1 122.1(5) . . ?
C37 O32 C32 123.8(10) . . ?
C31 C32 O32 114.5(6) . . ?
C31 C32 C33 125.3(6) . . ?
O32 C32 C33 120.2(6) . . ?
C34 C33 C32 117.5(7) . . ?
C34 C33 H33A 121.2 . . ?
C32 C33 H33A 121.2 . . ?
C35 C34 C33 121.5(8) . . ?
C35 C34 H34A 119.3 . . ?
C33 C34 H34A 119.3 . . ?
C34 C35 C36 117.8(7) . . ?
C34 C35 H35A 121.1 . . ?
C36 C35 H35A 121.1 . . ?
C36 O36 C38 117.7(6) . . ?
C35 C36 O36 121.9(6) . . ?
C35 C36 C31 124.5(6) . . ?
O36 C36 C31 113.6(6) . . ?
O32 C37 H37A 109.5 . . ?
O32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O36 C38 H38A 109.5 . . ?
O36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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 C1 2.013(6) . ?
Au1 C31 2.026(7) . ?
C1 N2 1.354(8) . ?
C1 N5 1.373(8) . ?
N2 C3 1.372(8) . ?
N2 C6 1.444(8) . ?
C3 C4 1.352(9) . ?
C3 H3A 0.9500 . ?
C4 N5 1.385(8) . ?
C4 H4A 0.9500 . ?
N5 C18 1.466(8) . ?
C6 C7 1.391(8) . ?
C6 C11 1.392(9) . ?
C7 C8 1.413(9) . ?
C7 C12 1.511(9) . ?
C8 C9 1.364(9) . ?
C8 H8A 0.9500 . ?
C9 C10 1.380(9) . ?
C9 H9A 0.9500 . ?
C10 C11 1.393(10) . ?
C10 H10A 0.9500 . ?
C11 C15 1.529(9) . ?
C12 C14 1.528(9) . ?
C12 C13 1.532(9) . ?
C12 H12A 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 C17 1.504(9) . ?
C15 C16 1.535(11) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.379(8) . ?
C18 C23 1.390(9) . ?
C19 C20 1.401(9) . ?
C19 C24 1.513(9) . ?
C20 C21 1.360(9) . ?
C20 H20A 0.9500 . ?
C21 C22 1.376(9) . ?
C21 H21A 0.9500 . ?
C22 C23 1.383(10) . ?
C22 H22A 0.9500 . ?
C23 C27 1.533(9) . ?
C24 C26 1.528(10) . ?
C24 C25 1.544(10) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.526(12) . ?
C27 C29 1.581(13) . ?
C27 H27A 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.376(8) . ?
C31 C36 1.419(9) . ?
O32 C37 1.234(15) . ?
O32 C32 1.393(7) . ?
C32 C33 1.399(9) . ?
C33 C34 1.387(11) . ?
C33 H33A 0.9500 . ?
C34 C35 1.379(10) . ?
C34 H34A 0.9500 . ?
C35 C36 1.392(9) . ?
C35 H35A 0.9500 . ?
O36 C36 1.388(7) . ?
O36 C38 1.417(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
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
N5 C1 N2 C3 -0.3(6) . . . . ?
Au1 C1 N2 C3 179.1(4) . . . . ?
N5 C1 N2 C6 -180.0(5) . . . . ?
Au1 C1 N2 C6 -0.5(8) . . . . ?
C1 N2 C3 C4 -0.3(7) . . . . ?
C6 N2 C3 C4 179.3(5) . . . . ?
N2 C3 C4 N5 0.8(7) . . . . ?
N2 C1 N5 C4 0.8(6) . . . . ?
Au1 C1 N5 C4 -178.6(4) . . . . ?
N2 C1 N5 C18 -176.4(5) . . . . ?
Au1 C1 N5 C18 4.2(8) . . . . ?
C3 C4 N5 C1 -1.1(7) . . . . ?
C3 C4 N5 C18 176.2(5) . . . . ?
C1 N2 C6 C7 80.7(7) . . . . ?
C3 N2 C6 C7 -98.9(7) . . . . ?
C1 N2 C6 C11 -99.5(7) . . . . ?
C3 N2 C6 C11 80.9(8) . . . . ?
C11 C6 C7 C8 0.2(10) . . . . ?
N2 C6 C7 C8 -179.9(6) . . . . ?
C11 C6 C7 C12 179.0(6) . . . . ?
N2 C6 C7 C12 -1.2(10) . . . . ?
C6 C7 C8 C9 -0.1(10) . . . . ?
C12 C7 C8 C9 -178.9(6) . . . . ?
C7 C8 C9 C10 0.0(11) . . . . ?
C8 C9 C10 C11 -0.1(11) . . . . ?
C9 C10 C11 C6 0.2(10) . . . . ?
C9 C10 C11 C15 179.9(6) . . . . ?
C7 C6 C11 C10 -0.3(10) . . . . ?
N2 C6 C11 C10 179.9(6) . . . . ?
C7 C6 C11 C15 -180.0(6) . . . . ?
N2 C6 C11 C15 0.2(9) . . . . ?
C6 C7 C12 C14 -119.1(7) . . . . ?
C8 C7 C12 C14 59.6(8) . . . . ?
C6 C7 C12 C13 115.3(7) . . . . ?
C8 C7 C12 C13 -66.0(8) . . . . ?
C10 C11 C15 C17 -98.1(8) . . . . ?
C6 C11 C15 C17 81.6(9) . . . . ?
C10 C11 C15 C16 24.0(10) . . . . ?
C6 C11 C15 C16 -156.3(7) . . . . ?
C1 N5 C18 C19 82.7(7) . . . . ?
C4 N5 C18 C19 -94.1(7) . . . . ?
C1 N5 C18 C23 -99.3(7) . . . . ?
C4 N5 C18 C23 83.8(7) . . . . ?
C23 C18 C19 C20 -0.8(10) . . . . ?
N5 C18 C19 C20 177.0(6) . . . . ?
C23 C18 C19 C24 -179.6(7) . . . . ?
N5 C18 C19 C24 -1.8(9) . . . . ?
C18 C19 C20 C21 1.3(10) . . . . ?
C24 C19 C20 C21 -179.8(7) . . . . ?
C19 C20 C21 C22 -0.7(11) . . . . ?
C20 C21 C22 C23 -0.5(12) . . . . ?
C21 C22 C23 C18 1.0(12) . . . . ?
C21 C22 C23 C27 176.8(8) . . . . ?
C19 C18 C23 C22 -0.3(11) . . . . ?
N5 C18 C23 C22 -178.1(7) . . . . ?
C19 C18 C23 C27 -176.1(7) . . . . ?
N5 C18 C23 C27 6.1(10) . . . . ?
C18 C19 C24 C26 -114.8(7) . . . . ?
C20 C19 C24 C26 66.4(8) . . . . ?
C18 C19 C24 C25 121.6(7) . . . . ?
C20 C19 C24 C25 -57.2(9) . . . . ?
C22 C23 C27 C28 38.9(11) . . . . ?
C18 C23 C27 C28 -145.6(7) . . . . ?
C22 C23 C27 C29 -83.4(10) . . . . ?
C18 C23 C27 C29 92.1(9) . . . . ?
C36 C31 C32 O32 -178.6(5) . . . . ?
Au1 C31 C32 O32 -3.0(8) . . . . ?
C36 C31 C32 C33 2.8(10) . . . . ?
Au1 C31 C32 C33 178.4(6) . . . . ?
C37 O32 C32 C31 -160.4(12) . . . . ?
C37 O32 C32 C33 18.2(14) . . . . ?
C31 C32 C33 C34 -1.3(12) . . . . ?
O32 C32 C33 C34 -179.8(7) . . . . ?
C32 C33 C34 C35 -1.4(13) . . . . ?
C33 C34 C35 C36 2.2(12) . . . . ?
C34 C35 C36 O36 177.9(7) . . . . ?
C34 C35 C36 C31 -0.4(11) . . . . ?
C38 O36 C36 C35 1.5(9) . . . . ?
C38 O36 C36 C31 -179.9(6) . . . . ?
C32 C31 C36 C35 -1.9(9) . . . . ?
Au1 C31 C36 C35 -177.7(5) . . . . ?
C32 C31 C36 O36 179.6(5) . . . . ?
Au1 C31 C36 O36 3.9(7) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653288
