#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:25:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179245 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/65/4316585.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_4316585
loop_
_publ_author_name
'Angela M. Kuchison'
'Michael O. Wolf'
'Brian O. Patrick'
_publ_section_title
;
 Photophysical Properties and Electropolymerization of Gold Complexes of
 3,3''-Diethynyl-2,2':5',2''-terthiophene
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8802
_journal_page_last               8812
_journal_paper_doi               10.1021/ic100961w
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C50 H78 Au2 N4 S3'
_chemical_formula_weight         1225.28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.691(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.4758(14)
_cell_length_b                   13.1860(9)
_cell_length_c                   20.7761(13)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.23
_cell_volume                     5224.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            59336
_diffrn_reflns_theta_full        28.10
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    5.765
_exptl_absorpt_correction_T_max  0.501
_exptl_absorpt_correction_T_min  0.204
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         12644
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0256P)²+2.3503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                8823
_reflns_number_total             12644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100961w_si_002_3.cif
_cod_data_source_block           mw082
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4316585
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
S1 S 0.81938(6) 0.42652(8) 0.21901(5) 0.0494(3) Uani 1 1 d D . .
C4 C 0.7735(2) 0.4002(3) 0.14008(18) 0.0389(9) Uani 1 1 d D . .
C3 C 0.7341(2) 0.3131(3) 0.13939(19) 0.0395(9) Uani 1 1 d D . .
C2 C 0.7428(2) 0.2690(3) 0.2032(2) 0.0472(10) Uani 1 1 d D . .
H2 H 0.7199 0.2083 0.2118 0.057 Uiso 1 1 calc R . .
C1 C 0.7865(2) 0.3216(3) 0.2500(2) 0.0513(11) Uani 1 1 d D . .
H1 H 0.7977 0.3024 0.2950 0.062 Uiso 1 1 calc R . .
C13 C 0.6873(2) 0.2752(3) 0.0830(2) 0.0391(9) Uani 1 1 d D . .
C14 C 0.6461(2) 0.2444(3) 0.0363(2) 0.0424(10) Uani 1 1 d D . .
Au1 Au 0.573963(8) 0.195715(10) -0.038813(7) 0.03502(5) Uani 1 1 d D . .
C15 C 0.5000(2) 0.1458(3) -0.1125(2) 0.0368(9) Uani 1 1 d D . .
N1 N 0.4576(2) 0.1154(3) -0.15315(19) 0.0574(10) Uani 1 1 d D . .
C5 C 0.78165(19) 0.4653(3) 0.08593(18) 0.0378(9) Uani 1 1 d . . .
C6 C 0.7684(2) 0.4451(3) 0.02043(18) 0.0403(9) Uani 1 1 d . . .
H6 H 0.7492 0.3827 0.0022 0.048 Uiso 1 1 calc R . .
C7 C 0.7858(2) 0.5255(3) -0.0176(2) 0.0438(10) Uani 1 1 d . A .
H7 H 0.7792 0.5231 -0.0642 0.053 Uiso 1 1 calc R . .
C8 C 0.8131(2) 0.6071(3) 0.01864(19) 0.0398(9) Uani 1 1 d . . .
C19 C 0.4680(2) 0.3171(3) -0.3899(2) 0.0536(12) Uani 1 1 d . . .
H19A H 0.4675 0.3913 -0.3827 0.064 Uiso 1 1 calc R . .
H19B H 0.5042 0.3032 -0.4161 0.064 Uiso 1 1 calc R . .
C20 C 0.3989(3) 0.2873(3) -0.4298(2) 0.0639(13) Uani 1 1 d . . .
H20A H 0.3617 0.2988 -0.4044 0.077 Uiso 1 1 calc R . .
H20B H 0.3992 0.2144 -0.4410 0.077 Uiso 1 1 calc R . .
C21 C 0.3839(3) 0.3510(4) -0.4930(3) 0.0838(17) Uani 1 1 d . . .
H21A H 0.3828 0.4234 -0.4806 0.101 Uiso 1 1 calc R . .
H21B H 0.4233 0.3421 -0.5160 0.101 Uiso 1 1 calc R . .
C22 C 0.3196(4) 0.3273(5) -0.5381(3) 0.113(2) Uani 1 1 d . . .
H22A H 0.3226 0.2588 -0.5556 0.169 Uiso 1 1 calc R . .
H22B H 0.3121 0.3763 -0.5743 0.169 Uiso 1 1 calc R . .
H22C H 0.2805 0.3308 -0.5151 0.169 Uiso 1 1 calc R . .
C23 C 0.4862(2) 0.1515(3) -0.3301(2) 0.0448(10) Uani 1 1 d . . .
H23A H 0.4998 0.1214 -0.2857 0.054 Uiso 1 1 calc R . .
H23B H 0.4366 0.1331 -0.3475 0.054 Uiso 1 1 calc R . .
C24 C 0.5307(2) 0.1032(3) -0.3737(2) 0.0479(10) Uani 1 1 d . . .
H24A H 0.5809 0.1091 -0.3528 0.057 Uiso 1 1 calc R . .
H24B H 0.5230 0.1388 -0.4165 0.057 Uiso 1 1 calc R . .
C25 C 0.5110(2) -0.0076(3) -0.3844(2) 0.0598(12) Uani 1 1 d . . .
H25A H 0.4621 -0.0123 -0.4094 0.072 Uiso 1 1 calc R . .
H25B H 0.5128 -0.0402 -0.3411 0.072 Uiso 1 1 calc R . .
C26 C 0.5584(3) -0.0656(4) -0.4211(3) 0.0731(15) Uani 1 1 d . . .
H26A H 0.5570 -0.0337 -0.4640 0.110 Uiso 1 1 calc R . .
H26B H 0.5423 -0.1359 -0.4275 0.110 Uiso 1 1 calc R . .
H26C H 0.6066 -0.0644 -0.3955 0.110 Uiso 1 1 calc R . .
C27 C 0.5651(2) 0.3005(3) -0.2975(2) 0.0521(11) Uani 1 1 d . . .
H27A H 0.5950 0.2726 -0.3265 0.063 Uiso 1 1 calc R . .
H27B H 0.5665 0.3754 -0.3010 0.063 Uiso 1 1 calc R . .
C28 C 0.5966(2) 0.2716(4) -0.2284(2) 0.0705(14) Uani 1 1 d . . .
H28A H 0.6012 0.1970 -0.2244 0.085 Uiso 1 1 calc R . .
H28B H 0.5666 0.2954 -0.1982 0.085 Uiso 1 1 calc R . .
C29 C 0.6690(3) 0.3220(5) -0.2110(3) 0.0882(18) Uani 1 1 d . . .
H29A H 0.6999 0.2892 -0.2373 0.106 Uiso 1 1 calc R . .
H29B H 0.6639 0.3940 -0.2246 0.106 Uiso 1 1 calc R . .
C30 C 0.7026(4) 0.3182(5) -0.1447(3) 0.119(3) Uani 1 1 d . . .
H30A H 0.6823 0.3695 -0.1200 0.178 Uiso 1 1 calc R . .
H30B H 0.7528 0.3318 -0.1408 0.178 Uiso 1 1 calc R . .
H30C H 0.6964 0.2508 -0.1269 0.178 Uiso 1 1 calc R . .
C31 C 0.4428(2) 0.2956(3) -0.2774(2) 0.0478(11) Uani 1 1 d . . .
H31A H 0.4559 0.2549 -0.2367 0.057 Uiso 1 1 calc R . .
H31B H 0.3942 0.2767 -0.2984 0.057 Uiso 1 1 calc R . .
C32 C 0.4431(2) 0.4064(3) -0.2582(2) 0.0534(11) Uani 1 1 d . . .
H32A H 0.4204 0.4474 -0.2965 0.064 Uiso 1 1 calc R . .
H32B H 0.4920 0.4303 -0.2440 0.064 Uiso 1 1 calc R . .
C33 C 0.4036(3) 0.4198(3) -0.2021(2) 0.0597(12) Uani 1 1 d . . .
H33A H 0.3559 0.3910 -0.2156 0.072 Uiso 1 1 calc R . .
H33B H 0.4283 0.3816 -0.1632 0.072 Uiso 1 1 calc R . .
C34 C 0.3980(3) 0.5292(3) -0.1836(2) 0.0707(14) Uani 1 1 d . . .
H34A H 0.4450 0.5585 -0.1710 0.106 Uiso 1 1 calc R . .
H34B H 0.3741 0.5338 -0.1464 0.106 Uiso 1 1 calc R . .
H34C H 0.3711 0.5665 -0.2211 0.106 Uiso 1 1 calc R . .
C35 C 0.53655(19) -0.1374(3) -0.09986(19) 0.0378(9) Uani 1 1 d . . .
H35A H 0.5056 -0.1647 -0.0716 0.045 Uiso 1 1 calc R . .
H35B H 0.5265 -0.0640 -0.1058 0.045 Uiso 1 1 calc R . .
C36 C 0.5182(2) -0.1882(3) -0.1658(2) 0.0497(10) Uani 1 1 d . . .
H36A H 0.5323 -0.2603 -0.1610 0.060 Uiso 1 1 calc R . .
H36B H 0.5451 -0.1559 -0.1959 0.060 Uiso 1 1 calc R . .
C37 C 0.4410(2) -0.1819(4) -0.1958(2) 0.0614(13) Uani 1 1 d . . .
H37A H 0.4260 -0.1101 -0.1973 0.074 Uiso 1 1 calc R . .
H37B H 0.4143 -0.2193 -0.1677 0.074 Uiso 1 1 calc R . .
C38 C 0.4242(3) -0.2256(4) -0.2644(2) 0.0772(16) Uani 1 1 d . . .
H38A H 0.4427 -0.2948 -0.2638 0.116 Uiso 1 1 calc R . .
H38B H 0.4458 -0.1835 -0.2938 0.116 Uiso 1 1 calc R . .
H38C H 0.3733 -0.2267 -0.2802 0.116 Uiso 1 1 calc R . .
C39 C 0.66223(19) -0.1176(3) -0.10768(18) 0.0351(9) Uani 1 1 d . . .
H39A H 0.7108 -0.1301 -0.0835 0.042 Uiso 1 1 calc R . .
H39B H 0.6541 -0.1616 -0.1471 0.042 Uiso 1 1 calc R . .
C40 C 0.6572(2) -0.0086(3) -0.13024(19) 0.0432(10) Uani 1 1 d . . .
H40A H 0.6726 0.0369 -0.0921 0.052 Uiso 1 1 calc R . .
H40B H 0.6079 0.0081 -0.1502 0.052 Uiso 1 1 calc R . .
C41 C 0.7034(2) 0.0075(3) -0.1807(2) 0.0467(11) Uani 1 1 d . . .
H41A H 0.7088 0.0812 -0.1871 0.056 Uiso 1 1 calc R . .
H41B H 0.7505 -0.0209 -0.1630 0.056 Uiso 1 1 calc R . .
C42 C 0.6744(2) -0.0408(3) -0.2461(2) 0.0586(12) Uani 1 1 d . . .
H42A H 0.6268 -0.0156 -0.2629 0.088 Uiso 1 1 calc R . .
H42B H 0.6732 -0.1146 -0.2408 0.088 Uiso 1 1 calc R . .
H42C H 0.7044 -0.0237 -0.2771 0.088 Uiso 1 1 calc R . .
C43 C 0.6229(2) -0.0867(3) -0.00255(18) 0.0412(10) Uani 1 1 d . . .
H43A H 0.5896 -0.1102 0.0245 0.049 Uiso 1 1 calc R . .
H43B H 0.6107 -0.0155 -0.0153 0.049 Uiso 1 1 calc R . .
C44 C 0.6962(2) -0.0884(3) 0.0395(2) 0.0544(11) Uani 1 1 d . . .
H44A H 0.7076 -0.1582 0.0559 0.065 Uiso 1 1 calc R . .
H44B H 0.7304 -0.0686 0.0126 0.065 Uiso 1 1 calc R . .
C45 C 0.7018(3) -0.0170(3) 0.0969(2) 0.0595(13) Uani 1 1 d . . .
H45A H 0.6699 -0.0402 0.1255 0.071 Uiso 1 1 calc R . .
H45B H 0.6865 0.0514 0.0804 0.071 Uiso 1 1 calc R . .
C46 C 0.7756(3) -0.0108(4) 0.1370(2) 0.0786(16) Uani 1 1 d . . .
H46A H 0.8068 0.0168 0.1098 0.118 Uiso 1 1 calc R . .
H46B H 0.7916 -0.0787 0.1523 0.118 Uiso 1 1 calc R . .
H46C H 0.7763 0.0336 0.1749 0.118 Uiso 1 1 calc R . .
C47 C 0.6285(2) -0.2611(3) -0.04809(19) 0.0371(9) Uani 1 1 d . . .
H47A H 0.6781 -0.2666 -0.0249 0.045 Uiso 1 1 calc R . .
H47B H 0.6236 -0.2993 -0.0898 0.045 Uiso 1 1 calc R . .
C48 C 0.5826(2) -0.3114(3) -0.0061(2) 0.0592(13) Uani 1 1 d . . .
H48A H 0.5887 -0.2760 0.0368 0.071 Uiso 1 1 calc R . .
H48B H 0.5327 -0.3056 -0.0283 0.071 Uiso 1 1 calc R . .
C49 C 0.6018(2) -0.4224(3) 0.0053(2) 0.0601(13) Uani 1 1 d . . .
H49A H 0.6524 -0.4273 0.0250 0.072 Uiso 1 1 calc R . .
H49B H 0.5756 -0.4503 0.0376 0.072 Uiso 1 1 calc R . .
C50 C 0.5866(3) -0.4867(4) -0.0557(3) 0.0828(17) Uani 1 1 d . . .
H50A H 0.6204 -0.4709 -0.0833 0.124 Uiso 1 1 calc R . .
H50B H 0.5390 -0.4726 -0.0801 0.124 Uiso 1 1 calc R . .
H50C H 0.5904 -0.5585 -0.0433 0.124 Uiso 1 1 calc R . .
N3 N 0.49067(17) 0.2660(2) -0.32322(16) 0.0455(8) Uani 1 1 d . . .
N4 N 0.61228(15) -0.1503(2) -0.06421(14) 0.0338(7) Uani 1 1 d . . .
S2 S 0.81469(6) 0.58609(8) 0.10114(5) 0.0452(2) Uani 1 1 d . A .
S3 S 0.89871(7) 0.77230(10) 0.05627(9) 0.0541(4) Uani 0.948(3) 1 d P A 1
C9 C 0.8410(3) 0.7016(3) -0.0007(2) 0.0398(10) Uani 0.948(3) 1 d P A 1
C10 C 0.8278(2) 0.7479(3) -0.0617(2) 0.0399(11) Uani 0.948(3) 1 d P A 1
C11 C 0.8640(3) 0.8427(3) -0.0594(3) 0.0512(13) Uani 0.948(3) 1 d P A 1
H11 H 0.8607 0.8859 -0.0965 0.061 Uiso 0.948(3) 1 calc PR A 1
C12 C 0.9030(3) 0.8650(3) -0.0003(3) 0.0569(14) Uani 0.948(3) 1 d P A 1
H12 H 0.9299 0.9252 0.0091 0.068 Uiso 0.948(3) 1 calc PR A 1
C16 C 0.7820(3) 0.7082(3) -0.1184(2) 0.0426(11) Uani 0.948(3) 1 d P A 1
C17 C 0.7408(3) 0.6780(4) -0.1652(3) 0.0432(11) Uani 0.948(3) 1 d P A 1
Au2 Au 0.66559(4) 0.63524(3) -0.24064(4) 0.04621(14) Uani 0.948(3) 1 d P A 1
C18 C 0.5897(3) 0.5914(4) -0.3149(3) 0.0560(13) Uani 0.948(3) 1 d P A 1
N2 N 0.5462(4) 0.5650(5) -0.3573(3) 0.0766(15) Uani 0.948(3) 1 d P A 1
S3B S 0.8902(14) 0.790(2) 0.0225(15) 0.0541(4) Uani 0.052(3) 1 d PD A 2
C9B C 0.829(5) 0.712(5) -0.028(3) 0.0398(10) Uani 0.052(3) 1 d PD A 2
C10B C 0.811(5) 0.749(5) -0.092(2) 0.0399(11) Uani 0.052(3) 1 d PD A 2
C11B C 0.839(4) 0.849(5) -0.094(2) 0.0512(13) Uani 0.052(3) 1 d PD A 2
H11B H 0.8272 0.8914 -0.1319 0.061 Uiso 0.052(3) 1 calc PR A 2
C12B C 0.884(5) 0.877(5) -0.039(3) 0.0569(14) Uani 0.052(3) 1 d PD A 2
H12B H 0.9101 0.9385 -0.0351 0.068 Uiso 0.052(3) 1 calc PR A 2
C16B C 0.767(4) 0.702(8) -0.147(3) 0.0426(11) Uani 0.052(3) 1 d PD A 2
C17B C 0.722(4) 0.679(7) -0.195(3) 0.0432(11) Uani 0.052(3) 1 d PD A 2
Au2B Au 0.6437(6) 0.6193(5) -0.2616(6) 0.04621(14) Uani 0.052(3) 1 d PD A 2
C18B C 0.561(5) 0.568(12) -0.326(5) 0.0560(13) Uani 0.052(3) 1 d PD A 2
N2B N 0.523(6) 0.543(11) -0.371(4) 0.0766(15) Uani 0.052(3) 1 d PD A 2
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'
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 S1 C4 91.9(2) . . ?
C3 C4 C5 129.3(4) . . ?
C3 C4 S1 110.8(3) . . ?
C5 C4 S1 119.9(3) . . ?
C4 C3 C13 124.3(3) . . ?
C4 C3 C2 111.7(4) . . ?
C13 C3 C2 123.9(4) . . ?
C1 C2 C3 113.5(4) . . ?
C1 C2 H2 123.2 . . ?
C3 C2 H2 123.2 . . ?
C2 C1 S1 112.1(3) . . ?
C2 C1 H1 124.0 . . ?
S1 C1 H1 124.0 . . ?
C14 C13 C3 178.0(4) . . ?
C13 C14 Au1 177.0(3) . . ?
C14 Au1 C15 178.49(15) . . ?
N1 C15 Au1 178.0(4) . . ?
C6 C5 C4 129.2(4) . . ?
C6 C5 S2 110.7(3) . . ?
C4 C5 S2 120.1(3) . . ?
C5 C6 C7 113.3(3) . . ?
C5 C6 H6 123.3 . . ?
C7 C6 H6 123.3 . . ?
C8 C7 C6 113.4(4) . . ?
C8 C7 H7 123.3 . . ?
C6 C7 H7 123.3 . . ?
C7 C8 C9 130.9(4) . . ?
C7 C8 S2 110.5(3) . . ?
C9 C8 S2 118.7(3) . . ?
C7 C8 C9B 114.2(17) . . ?
C9 C8 C9B 18.0(11) . . ?
S2 C8 C9B 135(2) . . ?
C20 C19 N3 117.0(3) . . ?
C20 C19 H19A 108.0 . . ?
N3 C19 H19A 108.0 . . ?
C20 C19 H19B 108.0 . . ?
N3 C19 H19B 108.0 . . ?
H19A C19 H19B 107.3 . . ?
C19 C20 C21 109.0(4) . . ?
C19 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C22 C21 C20 115.3(5) . . ?
C22 C21 H21A 108.5 . . ?
C20 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
C20 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N3 116.5(3) . . ?
C24 C23 H23A 108.2 . . ?
N3 C23 H23A 108.2 . . ?
C24 C23 H23B 108.2 . . ?
N3 C23 H23B 108.2 . . ?
H23A C23 H23B 107.3 . . ?
C23 C24 C25 109.6(3) . . ?
C23 C24 H24A 109.8 . . ?
C25 C24 H24A 109.8 . . ?
C23 C24 H24B 109.8 . . ?
C25 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C24 C25 C26 113.4(3) . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N3 116.2(3) . . ?
C28 C27 H27A 108.2 . . ?
N3 C27 H27A 108.2 . . ?
C28 C27 H27B 108.2 . . ?
N3 C27 H27B 108.2 . . ?
H27A C27 H27B 107.4 . . ?
C27 C28 C29 107.1(4) . . ?
C27 C28 H28A 110.3 . . ?
C29 C28 H28A 110.3 . . ?
C27 C28 H28B 110.3 . . ?
C29 C28 H28B 110.3 . . ?
H28A C28 H28B 108.5 . . ?
C30 C29 C28 116.1(6) . . ?
C30 C29 H29A 108.3 . . ?
C28 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
C28 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 C32 116.4(3) . . ?
N3 C31 H31A 108.2 . . ?
C32 C31 H31A 108.2 . . ?
N3 C31 H31B 108.2 . . ?
C32 C31 H31B 108.2 . . ?
H31A C31 H31B 107.3 . . ?
C31 C32 C33 109.6(3) . . ?
C31 C32 H32A 109.7 . . ?
C33 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C33 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C34 C33 C32 112.4(4) . . ?
C34 C33 H33A 109.1 . . ?
C32 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N4 115.0(3) . . ?
C36 C35 H35A 108.5 . . ?
N4 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
N4 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C35 C36 C37 112.7(4) . . ?
C35 C36 H36A 109.1 . . ?
C37 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C37 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C36 C37 C38 112.1(4) . . ?
C36 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 N4 116.5(3) . . ?
C40 C39 H39A 108.2 . . ?
N4 C39 H39A 108.2 . . ?
C40 C39 H39B 108.2 . . ?
N4 C39 H39B 108.2 . . ?
H39A C39 H39B 107.3 . . ?
C39 C40 C41 109.5(3) . . ?
C39 C40 H40A 109.8 . . ?
C41 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
C41 C40 H40B 109.8 . . ?
H40A C40 H40B 108.2 . . ?
C42 C41 C40 113.4(3) . . ?
C42 C41 H41A 108.9 . . ?
C40 C41 H41A 108.9 . . ?
C42 C41 H41B 108.9 . . ?
C40 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C43 C44 115.6(3) . . ?
N4 C43 H43A 108.4 . . ?
C44 C43 H43A 108.4 . . ?
N4 C43 H43B 108.4 . . ?
C44 C43 H43B 108.4 . . ?
H43A C43 H43B 107.4 . . ?
C45 C44 C43 110.9(4) . . ?
C45 C44 H44A 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C44 C45 C46 112.3(4) . . ?
C44 C45 H45A 109.1 . . ?
C46 C45 H45A 109.1 . . ?
C44 C45 H45B 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N4 C47 C48 115.2(3) . . ?
N4 C47 H47A 108.5 . . ?
C48 C47 H47A 108.5 . . ?
N4 C47 H47B 108.5 . . ?
C48 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
C49 C48 C47 110.8(3) . . ?
C49 C48 H48A 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C50 C49 C48 114.4(4) . . ?
C50 C49 H49A 108.7 . . ?
C48 C49 H49A 108.7 . . ?
C50 C49 H49B 108.7 . . ?
C48 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C27 N3 C31 111.6(3) . . ?
C27 N3 C23 111.5(3) . . ?
C31 N3 C23 106.6(3) . . ?
C27 N3 C19 105.6(3) . . ?
C31 N3 C19 110.9(3) . . ?
C23 N3 C19 110.7(3) . . ?
C43 N4 C47 111.2(3) . . ?
C43 N4 C39 110.7(3) . . ?
C47 N4 C39 105.9(2) . . ?
C43 N4 C35 107.7(3) . . ?
C47 N4 C35 110.7(3) . . ?
C39 N4 C35 110.7(3) . . ?
C5 S2 C8 92.00(18) . . ?
C12 S3 C9 91.7(2) . . ?
C10 C9 C8 128.5(4) . . ?
C10 C9 S3 111.4(3) . . ?
C8 C9 S3 120.1(3) . . ?
C9 C10 C16 124.4(4) . . ?
C9 C10 C11 110.8(4) . . ?
C16 C10 C11 124.8(4) . . ?
C12 C11 C10 114.0(4) . . ?
C12 C11 H11 123.0 . . ?
C10 C11 H11 123.0 . . ?
C11 C12 S3 112.1(4) . . ?
C11 C12 H12 124.0 . . ?
S3 C12 H12 124.0 . . ?
C17 C16 C10 176.5(4) . . ?
C16 C17 Au2 174.9(4) . . ?
C18 Au2 C17 179.1(2) . . ?
N2 C18 Au2 179.2(5) . . ?
C12B S3B C9B 90.2(13) . . ?
C10B C9B S3B 112.7(18) . . ?
C10B C9B C8 140(3) . . ?
S3B C9B C8 108(2) . . ?
C9B C10B C16B 128(3) . . ?
C9B C10B C11B 109.5(19) . . ?
C16B C10B C11B 122(3) . . ?
C12B C11B C10B 114(2) . . ?
C12B C11B H11B 123.0 . . ?
C10B C11B H11B 123.0 . . ?
C11B C12B S3B 112.8(19) . . ?
C11B C12B H12B 123.6 . . ?
S3B C12B H12B 123.6 . . ?
C17B C16B C10B 167(10) . . ?
C16B C17B Au2B 169(8) . . ?
C18B Au2B C17B 175(5) . . ?
N2B C18B Au2B 165(10) . . ?
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
S1 C1 1.705(4) . ?
S1 C4 1.736(4) . ?
C4 C3 1.379(5) . ?
C4 C5 1.450(5) . ?
C3 C13 1.422(6) . ?
C3 C2 1.425(5) . ?
C2 C1 1.349(6) . ?
C2 H2 0.9500 . ?
C1 H1 0.9500 . ?
C13 C14 1.197(5) . ?
C14 Au1 1.984(5) . ?
Au1 C15 1.989(5) . ?
C15 N1 1.129(5) . ?
C5 C6 1.359(5) . ?
C5 S2 1.722(4) . ?
C6 C7 1.405(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.358(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.449(5) . ?
C8 S2 1.730(4) . ?
C8 C9B 1.76(5) . ?
C19 C20 1.484(6) . ?
C19 N3 1.523(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.536(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.438(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.514(5) . ?
C23 N3 1.517(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.516(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.518(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.493(6) . ?
C27 N3 1.510(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.534(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.401(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N3 1.513(4) . ?
C31 C32 1.514(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.530(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.503(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.501(6) . ?
C35 N4 1.520(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.508(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.510(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.509(5) . ?
C39 N4 1.518(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.527(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.503(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 N4 1.510(5) . ?
C43 C44 1.516(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.505(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.510(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 N4 1.518(4) . ?
C47 C48 1.523(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.517(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.503(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
S3 C12 1.709(5) . ?
S3 C9 1.730(4) . ?
C9 C10 1.384(6) . ?
C10 C16 1.424(7) . ?
C10 C11 1.432(6) . ?
C11 C12 1.340(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C16 C17 1.197(7) . ?
C17 Au2 1.997(6) . ?
Au2 C18 1.995(6) . ?
C18 N2 1.145(7) . ?
S3B C12B 1.71(2) . ?
S3B C9B 1.750(19) . ?
C9B C10B 1.376(19) . ?
C10B C16B 1.432(18) . ?
C10B C11B 1.432(19) . ?
C11B C12B 1.35(2) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C16B C17B 1.218(19) . ?
C17B Au2B 2.003(17) . ?
Au2B C18B 1.991(18) . ?
C18B N2B 1.13(2) . ?
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
C1 S1 C4 C3 0.5(3) . . . . ?
C1 S1 C4 C5 -177.9(3) . . . . ?
C5 C4 C3 C13 -6.2(6) . . . . ?
S1 C4 C3 C13 175.7(3) . . . . ?
C5 C4 C3 C2 177.5(4) . . . . ?
S1 C4 C3 C2 -0.6(4) . . . . ?
C4 C3 C2 C1 0.5(5) . . . . ?
C13 C3 C2 C1 -175.8(4) . . . . ?
C3 C2 C1 S1 -0.2(5) . . . . ?
C4 S1 C1 C2 -0.2(3) . . . . ?
C4 C3 C13 C14 -105(12) . . . . ?
C2 C3 C13 C14 71(12) . . . . ?
C3 C13 C14 Au1 -2(18) . . . . ?
C13 C14 Au1 C15 -36(11) . . . . ?
C14 Au1 C15 N1 -35(14) . . . . ?
C3 C4 C5 C6 -19.1(6) . . . . ?
S1 C4 C5 C6 158.9(3) . . . . ?
C3 C4 C5 S2 163.0(3) . . . . ?
S1 C4 C5 S2 -19.0(4) . . . . ?
C4 C5 C6 C7 -177.0(4) . . . . ?
S2 C5 C6 C7 1.1(4) . . . . ?
C5 C6 C7 C8 0.6(5) . . . . ?
C6 C7 C8 C9 176.1(4) . . . . ?
C6 C7 C8 S2 -2.0(4) . . . . ?
C6 C7 C8 C9B -176(4) . . . . ?
N3 C19 C20 C21 176.9(4) . . . . ?
C19 C20 C21 C22 177.5(5) . . . . ?
N3 C23 C24 C25 -170.5(4) . . . . ?
C23 C24 C25 C26 -173.4(4) . . . . ?
N3 C27 C28 C29 -175.2(4) . . . . ?
C27 C28 C29 C30 169.8(5) . . . . ?
N3 C31 C32 C33 -169.1(4) . . . . ?
C31 C32 C33 C34 -176.3(4) . . . . ?
N4 C35 C36 C37 174.2(3) . . . . ?
C35 C36 C37 C38 175.3(4) . . . . ?
N4 C39 C40 C41 -172.2(3) . . . . ?
C39 C40 C41 C42 72.1(5) . . . . ?
N4 C43 C44 C45 176.1(3) . . . . ?
C43 C44 C45 C46 -175.6(4) . . . . ?
N4 C47 C48 C49 178.3(4) . . . . ?
C47 C48 C49 C50 -66.0(6) . . . . ?
C28 C27 N3 C31 51.7(5) . . . . ?
C28 C27 N3 C23 -67.4(4) . . . . ?
C28 C27 N3 C19 172.3(4) . . . . ?
C32 C31 N3 C27 53.0(5) . . . . ?
C32 C31 N3 C23 175.0(4) . . . . ?
C32 C31 N3 C19 -64.4(5) . . . . ?
C24 C23 N3 C27 -57.4(4) . . . . ?
C24 C23 N3 C31 -179.4(4) . . . . ?
C24 C23 N3 C19 59.9(5) . . . . ?
C20 C19 N3 C27 173.5(4) . . . . ?
C20 C19 N3 C31 -65.4(5) . . . . ?
C20 C19 N3 C23 52.7(5) . . . . ?
C44 C43 N4 C47 59.4(4) . . . . ?
C44 C43 N4 C39 -58.0(4) . . . . ?
C44 C43 N4 C35 -179.2(3) . . . . ?
C48 C47 N4 C43 61.5(4) . . . . ?
C48 C47 N4 C39 -178.2(4) . . . . ?
C48 C47 N4 C35 -58.2(4) . . . . ?
C40 C39 N4 C43 -58.8(4) . . . . ?
C40 C39 N4 C47 -179.4(3) . . . . ?
C40 C39 N4 C35 60.5(4) . . . . ?
C36 C35 N4 C43 174.7(3) . . . . ?
C36 C35 N4 C47 -63.6(4) . . . . ?
C36 C35 N4 C39 53.6(4) . . . . ?
C6 C5 S2 C8 -1.9(3) . . . . ?
C4 C5 S2 C8 176.4(3) . . . . ?
C7 C8 S2 C5 2.2(3) . . . . ?
C9 C8 S2 C5 -176.2(3) . . . . ?
C9B C8 S2 C5 174(5) . . . . ?
C7 C8 C9 C10 22.7(8) . . . . ?
S2 C8 C9 C10 -159.3(4) . . . . ?
C9B C8 C9 C10 -3(13) . . . . ?
C7 C8 C9 S3 -157.6(4) . . . . ?
S2 C8 C9 S3 20.4(5) . . . . ?
C9B C8 C9 S3 177(14) . . . . ?
C12 S3 C9 C10 1.8(4) . . . . ?
C12 S3 C9 C8 -178.0(4) . . . . ?
C8 C9 C10 C16 0.2(7) . . . . ?
S3 C9 C10 C16 -179.6(3) . . . . ?
C8 C9 C10 C11 177.9(4) . . . . ?
S3 C9 C10 C11 -1.9(5) . . . . ?
C9 C10 C11 C12 1.0(6) . . . . ?
C16 C10 C11 C12 178.7(4) . . . . ?
C10 C11 C12 S3 0.3(5) . . . . ?
C9 S3 C12 C11 -1.2(4) . . . . ?
C9 C10 C16 C17 95(8) . . . . ?
C11 C10 C16 C17 -82(8) . . . . ?
C10 C16 C17 Au2 -4(11) . . . . ?
C16 C17 Au2 C18 -67(16) . . . . ?
C17 Au2 C18 N2 -50(46) . . . . ?
C12B S3B C9B C10B 5(10) . . . . ?
C12B S3B C9B C8 -177(7) . . . . ?
C7 C8 C9B C10B 18(17) . . . . ?
C9 C8 C9B C10B 177(27) . . . . ?
S2 C8 C9B C10B -154(12) . . . . ?
C7 C8 C9B S3B -160(4) . . . . ?
C9 C8 C9B S3B 0(7) . . . . ?
S2 C8 C9B S3B 29(9) . . . . ?
S3B C9B C10B C16B 174(9) . . . . ?
C8 C9B C10B C16B -3(24) . . . . ?
S3B C9B C10B C11B -9(13) . . . . ?
C8 C9B C10B C11B 174(11) . . . . ?
C9B C10B C11B C12B 9(14) . . . . ?
C16B C10B C11B C12B -174(11) . . . . ?
C10B C11B C12B S3B -5(13) . . . . ?
C9B S3B C12B C11B 0(10) . . . . ?
C9B C10B C16B C17B 118(36) . . . . ?
C11B C10B C16B C17B -59(43) . . . . ?
C10B C16B C17B Au2B -115(48) . . . . ?
C16B C17B Au2B C18B 98(72) . . . . ?
C17B Au2B C18B N2B 127(59) . . . . ?
