#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:05:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178801 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/55/4105513.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_4105513
loop_
_publ_author_name
'Adam B. Powell'
'Christopher W. Bielawski'
'Alan H. Cowley'
_publ_section_title
;
 Electropolymerization of an N-Heterocyclic Carbene-Gold(I) Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18232
_journal_page_last               18233
_journal_paper_doi               10.1021/ja908969q
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C39 H36 Au Cl N2 S4'
_chemical_formula_weight         893.35
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 95.816(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.529(4)
_cell_length_b                   6.2720(8)
_cell_length_c                   36.401(5)
_cell_measurement_reflns_used    24224
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     7388.4(17)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            22818
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    4.311
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       needles
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.849
_refine_diff_density_min         -2.709
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6492
_refine_ls_number_restraints     276
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0574P)²+3.5254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1610
_reflns_number_gt                4458
_reflns_number_total             6492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja908969q_si_003.cif
_cod_data_source_block           6
_cod_original_cell_volume        7388.5(16)
_cod_database_code               4105513
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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
Au1 Au 0.496626(11) 0.23487(7) 0.259656(10) 0.02799(16) Uani 1 1 d U
Cl1 Cl 0.47452(8) 0.2242(4) 0.31823(6) 0.0303(6) Uani 1 1 d U
S1 S 0.47541(8) 0.4436(4) 0.08996(7) 0.0309(6) Uani 1 1 d U
S2 S 0.44436(10) 0.3471(5) -0.02865(7) 0.0456(8) Uani 1 1 d U
S3 S 0.60672(8) 0.0039(4) 0.11716(7) 0.0334(7) Uani 1 1 d U
S4 S 0.72355(10) 0.1473(6) 0.07267(9) 0.0601(10) Uani 1 1 d U
N1 N 0.4922(3) 0.2233(13) 0.1763(2) 0.030(2) Uani 1 1 d U
N2 N 0.5546(2) 0.2271(11) 0.2010(2) 0.0243(18) Uani 1 1 d U
C1 C 0.5152(2) 0.2317(13) 0.2104(2) 0.0129(18) Uiso 1 1 d .
C2 C 0.5560(3) 0.2135(15) 0.1624(3) 0.026(2) Uani 1 1 d U
C3 C 0.5155(3) 0.2289(17) 0.1470(2) 0.035(3) Uani 1 1 d U
C4 C 0.5950(3) 0.2113(16) 0.1449(3) 0.029(2) Uani 1 1 d U
C5 C 0.6246(3) 0.3692(17) 0.1467(3) 0.032(3) Uani 1 1 d U
H63 H 0.6230 0.4977 0.1603 0.038 Uiso 1 1 calc R
C6 C 0.6578(3) 0.3158(17) 0.1255(3) 0.033(3) Uani 1 1 d U
H35 H 0.6811 0.4052 0.1238 0.040 Uiso 1 1 calc R
C7 C 0.6528(3) 0.1229(17) 0.1080(3) 0.031(2) Uani 1 1 d U
C8 C 0.6793(3) 0.0210(18) 0.0831(3) 0.036(3) Uani 1 1 d U
C9 C 0.6748(4) -0.174(2) 0.0658(3) 0.049(3) Uani 1 1 d U
H1A H 0.6519 -0.2663 0.0678 0.059 Uiso 1 1 calc R
C10 C 0.7081(5) -0.224(2) 0.0445(4) 0.069(4) Uani 1 1 d U
H19 H 0.7106 -0.3533 0.0314 0.083 Uiso 1 1 calc R
C11 C 0.7354(4) -0.062(2) 0.0455(3) 0.064(4) Uani 1 1 d U
H64 H 0.7592 -0.0633 0.0323 0.077 Uiso 1 1 calc R
C12 C 0.4997(3) 0.2138(16) 0.1083(3) 0.026(2) Uani 1 1 d U
C13 C 0.5000(3) 0.0615(17) 0.0824(2) 0.032(3) Uani 1 1 d U
H38 H 0.5118 -0.0757 0.0870 0.038 Uiso 1 1 calc R
C14 C 0.4808(3) 0.1272(17) 0.0473(3) 0.029(2) Uani 1 1 d U
H33 H 0.4789 0.0380 0.0261 0.035 Uiso 1 1 calc R
C15 C 0.4662(3) 0.3205(17) 0.0469(3) 0.031(2) Uani 1 1 d U
C16 C 0.4455(3) 0.4461(17) 0.0159(3) 0.031(2) Uani 1 1 d U
C17 C 0.4267(3) 0.638(2) 0.0158(3) 0.042(3) Uani 1 1 d U
H45 H 0.4234 0.7149 0.0378 0.051 Uiso 1 1 calc R
C18 C 0.4119(4) 0.7163(19) -0.0207(3) 0.045(3) Uani 1 1 d U
H27 H 0.3991 0.8506 -0.0258 0.054 Uiso 1 1 calc R
C19 C 0.4191(3) 0.5691(19) -0.0461(3) 0.046(3) Uani 1 1 d U
H21 H 0.4109 0.5873 -0.0717 0.055 Uiso 1 1 calc R
C20 C 0.4471(3) 0.2218(16) 0.1702(2) 0.025(2) Uani 1 1 d U
C21 C 0.4249(3) 0.4003(18) 0.1781(2) 0.031(3) Uani 1 1 d U
H37 H 0.4379 0.5140 0.1921 0.038 Uiso 1 1 calc R
C22 C 0.3831(3) 0.4115(18) 0.1651(3) 0.033(3) Uani 1 1 d U
H48 H 0.3677 0.5351 0.1700 0.039 Uiso 1 1 calc R
C23 C 0.3636(3) 0.2430(18) 0.1452(3) 0.035(3) Uani 1 1 d U
C24 C 0.3866(3) 0.0641(19) 0.1388(3) 0.038(3) Uani 1 1 d U
H28 H 0.3734 -0.0509 0.1253 0.045 Uiso 1 1 calc R
C25 C 0.4279(3) 0.0454(18) 0.1511(3) 0.034(3) Uani 1 1 d U
H29 H 0.4429 -0.0808 0.1470 0.041 Uiso 1 1 calc R
C26 C 0.3180(4) 0.2633(19) 0.1292(3) 0.047(3) Uani 1 1 d U
H43A H 0.3092 0.1280 0.1168 0.057 Uiso 1 1 calc R
H43B H 0.3008 0.2847 0.1499 0.057 Uiso 1 1 calc R
C27 C 0.3101(4) 0.445(2) 0.1020(4) 0.065(4) Uani 1 1 d U
H2A1 H 0.2801 0.4489 0.0937 0.078 Uiso 1 1 calc R
H2A2 H 0.3172 0.5805 0.1151 0.078 Uiso 1 1 calc R
C28 C 0.3333(4) 0.435(2) 0.0682(4) 0.070(4) Uani 1 1 d U
H3A1 H 0.3284 0.2953 0.0560 0.084 Uiso 1 1 calc R
H3A2 H 0.3633 0.4475 0.0759 0.084 Uiso 1 1 calc R
C29 C 0.3203(4) 0.615(3) 0.0401(4) 0.081(5) Uani 1 1 d U
H4A1 H 0.2916 0.5925 0.0299 0.121 Uiso 1 1 calc R
H4A2 H 0.3383 0.6118 0.0201 0.121 Uiso 1 1 calc R
H4A3 H 0.3228 0.7534 0.0525 0.121 Uiso 1 1 calc R
C30 C 0.5919(3) 0.2344(15) 0.2268(2) 0.024(2) Uani 1 1 d U
C31 C 0.5998(3) 0.4161(17) 0.2470(2) 0.029(2) Uani 1 1 d U
H46 H 0.5805 0.5303 0.2453 0.035 Uiso 1 1 calc R
C32 C 0.6365(3) 0.4322(18) 0.2701(3) 0.036(3) Uani 1 1 d U
H30 H 0.6417 0.5573 0.2846 0.043 Uiso 1 1 calc R
C33 C 0.6657(3) 0.2685(17) 0.2726(3) 0.032(2) Uani 1 1 d U
C34 C 0.6559(3) 0.0842(17) 0.2527(3) 0.035(3) Uani 1 1 d U
H32 H 0.6748 -0.0320 0.2548 0.042 Uiso 1 1 calc R
C35 C 0.6187(3) 0.0643(17) 0.2294(2) 0.029(2) Uani 1 1 d U
H25 H 0.6123 -0.0630 0.2158 0.035 Uiso 1 1 calc R
C36 C 0.7053(3) 0.2902(18) 0.2975(3) 0.042(3) Uani 1 1 d U
H41A H 0.7225 0.1626 0.2945 0.050 Uiso 1 1 calc R
H41B H 0.6986 0.2932 0.3234 0.050 Uiso 1 1 calc R
C37 C 0.7311(3) 0.4928(18) 0.2903(3) 0.042(3) Uani 1 1 d U
H5A1 H 0.7391 0.4875 0.2648 0.051 Uiso 1 1 calc R
H5A2 H 0.7138 0.6211 0.2924 0.051 Uiso 1 1 calc R
C38 C 0.7701(3) 0.5115(18) 0.3174(3) 0.043(3) Uani 1 1 d U
H6A1 H 0.7898 0.3987 0.3118 0.052 Uiso 1 1 calc R
H6A2 H 0.7626 0.4863 0.3428 0.052 Uiso 1 1 calc R
C39 C 0.7916(3) 0.7294(17) 0.3162(3) 0.041(3) Uani 1 1 d U
H3B1 H 0.8010 0.7510 0.2918 0.062 Uiso 1 1 calc R
H3B2 H 0.8154 0.7337 0.3350 0.062 Uiso 1 1 calc R
H3B3 H 0.7721 0.8425 0.3211 0.062 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C1 Au1 Cl1 177.8(2) . .
C1 Au1 Au1 77.0(2) . 4
Cl1 Au1 Au1 105.23(6) . 4
C1 Au1 Au1 75.8(2) . 4_545
Cl1 Au1 Au1 101.92(6) . 4_545
Au1 Au1 Au1 152.84(2) 4 4_545
C12 S1 C15 90.4(5) . .
C19 S2 C16 91.2(6) . .
C4 S3 C7 91.9(5) . .
C11 S4 C8 91.1(6) . .
C3 N1 C1 113.9(8) . .
C3 N1 C20 120.5(8) . .
C1 N1 C20 125.4(8) . .
C1 N2 C2 112.0(8) . .
C1 N2 C30 125.7(7) . .
C2 N2 C30 122.3(8) . .
N2 C1 N1 102.3(7) . .
N2 C1 Au1 128.1(6) . .
N1 C1 Au1 129.5(6) . .
C3 C2 N2 105.8(8) . .
C3 C2 C4 130.7(9) . .
N2 C2 C4 123.1(9) . .
N1 C3 C2 105.3(8) . .
N1 C3 C12 125.7(9) . .
C2 C3 C12 128.1(9) . .
C5 C4 C2 126.8(9) . .
C5 C4 S3 112.3(8) . .
C2 C4 S3 120.9(8) . .
C4 C5 C6 111.6(10) . .
C4 C5 H63 124.2 . .
C6 C5 H63 124.2 . .
C7 C6 C5 113.3(10) . .
C7 C6 H35 123.4 . .
C5 C6 H35 123.4 . .
C6 C7 C8 128.7(10) . .
C6 C7 S3 110.9(8) . .
C8 C7 S3 120.4(8) . .
C9 C8 C7 129.2(10) . .
C9 C8 S4 111.1(8) . .
C7 C8 S4 119.7(8) . .
C8 C9 C10 113.0(12) . .
C8 C9 H1A 123.5 . .
C10 C9 H1A 123.5 . .
C11 C10 C9 110.8(13) . .
C11 C10 H19 124.6 . .
C9 C10 H19 124.6 . .
C10 C11 S4 114.0(11) . .
C10 C11 H64 123.0 . .
S4 C11 H64 123.0 . .
C13 C12 C3 134.4(10) . .
C13 C12 S1 110.8(7) . .
C3 C12 S1 114.8(8) . .
C12 C13 C14 113.0(10) . .
C12 C13 H38 123.5 . .
C14 C13 H38 123.5 . .
C15 C14 C13 113.9(9) . .
C15 C14 H33 123.1 . .
C13 C14 H33 123.1 . .
C14 C15 C16 129.8(9) . .
C14 C15 S1 111.9(8) . .
C16 C15 S1 118.2(8) . .
C17 C16 C15 130.3(9) . .
C17 C16 S2 110.5(8) . .
C15 C16 S2 119.2(8) . .
C16 C17 C18 114.4(11) . .
C16 C17 H45 122.8 . .
C18 C17 H45 122.8 . .
C19 C18 C17 109.4(11) . .
C19 C18 H27 125.3 . .
C17 C18 H27 125.3 . .
C18 C19 S2 114.5(9) . .
C18 C19 H21 122.8 . .
S2 C19 H21 122.8 . .
C21 C20 C25 121.4(9) . .
C21 C20 N1 120.1(9) . .
C25 C20 N1 117.7(8) . .
C20 C21 C22 119.0(9) . .
C20 C21 H37 120.5 . .
C22 C21 H37 120.5 . .
C21 C22 C23 120.8(10) . .
C21 C22 H48 119.6 . .
C23 C22 H48 119.6 . .
C24 C23 C22 118.5(10) . .
C24 C23 C26 121.4(10) . .
C22 C23 C26 120.1(10) . .
C25 C24 C23 122.8(10) . .
C25 C24 H28 118.6 . .
C23 C24 H28 118.6 . .
C24 C25 C20 117.4(10) . .
C24 C25 H29 121.3 . .
C20 C25 H29 121.3 . .
C27 C26 C23 113.7(10) . .
C27 C26 H43A 108.8 . .
C23 C26 H43A 108.8 . .
C27 C26 H43B 108.8 . .
C23 C26 H43B 108.8 . .
H43A C26 H43B 107.7 . .
C28 C27 C26 115.9(11) . .
C28 C27 H2A1 108.3 . .
C26 C27 H2A1 108.3 . .
C28 C27 H2A2 108.3 . .
C26 C27 H2A2 108.3 . .
H2A1 C27 H2A2 107.4 . .
C27 C28 C29 112.5(12) . .
C27 C28 H3A1 109.1 . .
C29 C28 H3A1 109.1 . .
C27 C28 H3A2 109.1 . .
C29 C28 H3A2 109.1 . .
H3A1 C28 H3A2 107.8 . .
C28 C29 H4A1 109.5 . .
C28 C29 H4A2 109.5 . .
H4A1 C29 H4A2 109.5 . .
C28 C29 H4A3 109.5 . .
H4A1 C29 H4A3 109.5 . .
H4A2 C29 H4A3 109.5 . .
C31 C30 C35 121.7(9) . .
C31 C30 N2 118.3(8) . .
C35 C30 N2 120.0(8) . .
C30 C31 C32 119.4(10) . .
C30 C31 H46 120.3 . .
C32 C31 H46 120.3 . .
C31 C32 C33 121.5(10) . .
C31 C32 H30 119.3 . .
C33 C32 H30 119.3 . .
C34 C33 C32 117.5(10) . .
C34 C33 C36 121.9(10) . .
C32 C33 C36 120.5(10) . .
C33 C34 C35 121.7(10) . .
C33 C34 H32 119.2 . .
C35 C34 H32 119.2 . .
C30 C35 C34 118.1(10) . .
C30 C35 H25 120.9 . .
C34 C35 H25 120.9 . .
C33 C36 C37 114.5(9) . .
C33 C36 H41A 108.6 . .
C37 C36 H41A 108.6 . .
C33 C36 H41B 108.6 . .
C37 C36 H41B 108.6 . .
H41A C36 H41B 107.6 . .
C38 C37 C36 112.3(9) . .
C38 C37 H5A1 109.2 . .
C36 C37 H5A1 109.2 . .
C38 C37 H5A2 109.2 . .
C36 C37 H5A2 109.2 . .
H5A1 C37 H5A2 107.9 . .
C37 C38 C39 113.5(9) . .
C37 C38 H6A1 108.9 . .
C39 C38 H6A1 108.9 . .
C37 C38 H6A2 108.9 . .
C39 C38 H6A2 108.9 . .
H6A1 C38 H6A2 107.7 . .
C38 C39 H3B1 109.5 . .
C38 C39 H3B2 109.5 . .
H3B1 C39 H3B2 109.5 . .
C38 C39 H3B3 109.5 . .
H3B1 C39 H3B3 109.5 . .
H3B2 C39 H3B3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1 1.950(8) .
Au1 Cl1 2.319(2) .
Au1 Au1 3.2262(4) 4
Au1 Au1 3.2262(4) 4_545
S1 C12 1.744(10) .
S1 C15 1.744(10) .
S2 C19 1.706(12) .
S2 C16 1.734(10) .
S3 C4 1.712(10) .
S3 C7 1.735(10) .
S4 C11 1.710(13) .
S4 C8 1.721(11) .
N1 C3 1.370(12) .
N1 C1 1.381(11) .
N1 C20 1.461(11) .
N2 C1 1.361(11) .
N2 C2 1.415(12) .
N2 C30 1.455(12) .
C2 C3 1.381(13) .
C2 C4 1.476(13) .
C3 C12 1.455(13) .
C4 C5 1.377(14) .
C5 C6 1.429(14) .
C5 H63 0.9500 .
C6 C7 1.369(15) .
C6 H35 0.9500 .
C7 C8 1.460(14) .
C8 C9 1.379(15) .
C9 C10 1.429(17) .
C9 H1A 0.9500 .
C10 C11 1.349(18) .
C10 H19 0.9500 .
C11 H64 0.9500 .
C12 C13 1.342(13) .
C13 C14 1.424(13) .
C13 H38 0.9500 .
C14 C15 1.302(14) .
C14 H33 0.9500 .
C15 C16 1.482(14) .
C16 C17 1.348(15) .
C17 C18 1.452(14) .
C17 H45 0.9500 .
C18 C19 1.346(16) .
C18 H27 0.9500 .
C19 H21 0.9500 .
C20 C21 1.377(13) .
C20 C25 1.418(13) .
C21 C22 1.396(13) .
C21 H37 0.9500 .
C22 C23 1.397(14) .
C22 H48 0.9500 .
C23 C24 1.381(15) .
C23 C26 1.544(14) .
C24 C25 1.377(14) .
C24 H28 0.9500 .
C25 H29 0.9500 .
C26 C27 1.516(16) .
C26 H43A 0.9900 .
C26 H43B 0.9900 .
C27 C28 1.509(17) .
C27 H2A1 0.9900 .
C27 H2A2 0.9900 .
C28 C29 1.551(18) .
C28 H3A1 0.9900 .
C28 H3A2 0.9900 .
C29 H4A1 0.9800 .
C29 H4A2 0.9800 .
C29 H4A3 0.9800 .
C30 C31 1.368(13) .
C30 C35 1.375(13) .
C31 C32 1.391(13) .
C31 H46 0.9500 .
C32 C33 1.396(14) .
C32 H30 0.9500 .
C33 C34 1.384(14) .
C33 C36 1.504(14) .
C34 C35 1.415(13) .
C34 H32 0.9500 .
C35 H25 0.9500 .
C36 C37 1.560(14) .
C36 H41A 0.9900 .
C36 H41B 0.9900 .
C37 C38 1.531(14) .
C37 H5A1 0.9900 .
C37 H5A2 0.9900 .
C38 C39 1.538(14) .
C38 H6A1 0.9900 .
C38 H6A2 0.9900 .
C39 H3B1 0.9800 .
C39 H3B2 0.9800 .
C39 H3B3 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
C2 N2 C1 N1 -0.7(9) .
C30 N2 C1 N1 179.4(8) .
C2 N2 C1 Au1 176.6(6) .
C30 N2 C1 Au1 -3.3(12) .
C3 N1 C1 N2 -4.3(10) .
C20 N1 C1 N2 179.4(8) .
C3 N1 C1 Au1 178.5(7) .
C20 N1 C1 Au1 2.2(13) .
Au1 Au1 C1 N2 91.4(7) 4
Au1 Au1 C1 N2 -89.2(7) 4_545
Au1 Au1 C1 N1 -92.1(8) 4
Au1 Au1 C1 N1 87.4(8) 4_545
C1 N2 C2 C3 5.2(10) .
C30 N2 C2 C3 -174.9(8) .
C1 N2 C2 C4 178.5(8) .
C30 N2 C2 C4 -1.6(14) .
C1 N1 C3 C2 7.6(12) .
C20 N1 C3 C2 -175.9(8) .
C1 N1 C3 C12 177.4(9) .
C20 N1 C3 C12 -6.1(16) .
N2 C2 C3 N1 -7.4(11) .
C4 C2 C3 N1 -179.9(10) .
N2 C2 C3 C12 -176.8(10) .
C4 C2 C3 C12 10.7(18) .
C3 C2 C4 C5 110.4(13) .
N2 C2 C4 C5 -61.0(15) .
C3 C2 C4 S3 -66.5(14) .
N2 C2 C4 S3 122.1(9) .
C7 S3 C4 C5 1.3(8) .
C7 S3 C4 C2 178.5(8) .
C2 C4 C5 C6 -178.4(9) .
S3 C4 C5 C6 -1.3(11) .
C4 C5 C6 C7 0.7(13) .
C5 C6 C7 C8 177.3(10) .
C5 C6 C7 S3 0.2(12) .
C4 S3 C7 C6 -0.9(8) .
C4 S3 C7 C8 -178.2(9) .
C6 C7 C8 C9 179.0(12) .
S3 C7 C8 C9 -4.2(16) .
C6 C7 C8 S4 0.0(16) .
S3 C7 C8 S4 176.9(6) .
C11 S4 C8 C9 -0.1(10) .
C11 S4 C8 C7 179.0(9) .
C7 C8 C9 C10 -177.7(11) .
S4 C8 C9 C10 1.4(14) .
C8 C9 C10 C11 -2.3(18) .
C9 C10 C11 S4 2.2(17) .
C8 S4 C11 C10 -1.3(12) .
N1 C3 C12 C13 -106.4(15) .
C2 C3 C12 C13 61.1(17) .
N1 C3 C12 S1 75.0(12) .
C2 C3 C12 S1 -117.6(11) .
C15 S1 C12 C13 0.3(8) .
C15 S1 C12 C3 179.2(8) .
C3 C12 C13 C14 -178.4(10) .
S1 C12 C13 C14 0.2(11) .
C12 C13 C14 C15 -0.8(13) .
C13 C14 C15 C16 178.1(10) .
C13 C14 C15 S1 1.0(12) .
C12 S1 C15 C14 -0.7(8) .
C12 S1 C15 C16 -178.2(8) .
C14 C15 C16 C17 172.7(12) .
S1 C15 C16 C17 -10.3(16) .
C14 C15 C16 S2 -8.7(15) .
S1 C15 C16 S2 168.3(6) .
C19 S2 C16 C17 0.7(9) .
C19 S2 C16 C15 -178.1(9) .
C15 C16 C17 C18 176.5(10) .
S2 C16 C17 C18 -2.2(13) .
C16 C17 C18 C19 2.9(15) .
C17 C18 C19 S2 -2.3(13) .
C16 S2 C19 C18 1.0(10) .
C3 N1 C20 C21 -107.8(11) .
C1 N1 C20 C21 68.2(12) .
C3 N1 C20 C25 62.9(12) .
C1 N1 C20 C25 -121.0(10) .
C25 C20 C21 C22 -3.5(14) .
N1 C20 C21 C22 166.9(8) .
C20 C21 C22 C23 1.3(15) .
C21 C22 C23 C24 0.6(15) .
C21 C22 C23 C26 -176.6(9) .
C22 C23 C24 C25 -0.3(15) .
C26 C23 C24 C25 176.9(9) .
C23 C24 C25 C20 -1.7(15) .
C21 C20 C25 C24 3.7(14) .
N1 C20 C25 C24 -167.0(8) .
C24 C23 C26 C27 -116.7(12) .
C22 C23 C26 C27 60.5(14) .
C23 C26 C27 C28 59.7(15) .
C26 C27 C28 C29 174.5(12) .
C1 N2 C30 C31 -65.6(12) .
C2 N2 C30 C31 114.6(10) .
C1 N2 C30 C35 116.7(10) .
C2 N2 C30 C35 -63.2(12) .
C35 C30 C31 C32 1.7(14) .
N2 C30 C31 C32 -176.1(8) .
C30 C31 C32 C33 1.3(15) .
C31 C32 C33 C34 -3.4(15) .
C31 C32 C33 C36 179.4(9) .
C32 C33 C34 C35 2.8(15) .
C36 C33 C34 C35 180.0(9) .
C31 C30 C35 C34 -2.3(14) .
N2 C30 C35 C34 175.4(8) .
C33 C34 C35 C30 -0.1(15) .
C34 C33 C36 C37 127.6(11) .
C32 C33 C36 C37 -55.3(13) .
C33 C36 C37 C38 177.6(9) .
C36 C37 C38 C39 -168.5(9) .
