#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/68/7106888.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_7106888
loop_
_publ_author_name
'Semi Han'
'Yu Young Yoon'
'Ok-Sang Jung'
'Young-A Lee'
_publ_section_title
;
 Luminescence on-off switching via reversible interconversion between
 inter- and intramolecular aurophilic interactions
;
_journal_name_full               Chem.Commun.
_journal_page_first              10689
_journal_paper_doi               10.1039/c1cc14351d
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C43.5 H47 Au2 N4 O3 P2 S2'
_chemical_formula_weight         1193.84
_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                 90.475(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3790(10)
_cell_length_b                   20.249(2)
_cell_length_c                   25.948(3)
_cell_measurement_reflns_used    5232
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.56
_cell_volume                     4402.4(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            32424
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    6.868
_exptl_absorpt_correction_T_max  0.573
_exptl_absorpt_correction_T_min  0.136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.821
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.455
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         10875
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0516P)²+2.4440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                8572
_reflns_number_total             10875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14351d.txt
_cod_data_source_block           pabnms
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C43.50 H47 Au2 N4 O3 P2 S2'
_cod_database_code               7106888
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
Au1 Au 0.42330(3) 0.174032(11) 0.203825(8) 0.02091(7) Uani 1 1 d . . .
P1 P 0.46917(17) 0.08674(7) 0.15094(6) 0.0202(3) Uani 1 1 d . . .
C1 C 0.5920(7) 0.0247(3) 0.1837(2) 0.0230(12) Uani 1 1 d . . .
H1A H 0.5304 0.0029 0.2113 0.028 Uiso 1 1 calc R . .
H1B H 0.6274 -0.0094 0.1590 0.028 Uiso 1 1 calc R . .
C2 C 0.7357(7) 0.0610(3) 0.2066(2) 0.0274(13) Uani 1 1 d . . .
H2A H 0.6976 0.0906 0.2342 0.033 Uiso 1 1 calc R . .
H2B H 0.7823 0.0892 0.1794 0.033 Uiso 1 1 calc R . .
C3 C 0.8679(7) 0.0171(3) 0.2288(2) 0.0224(12) Uani 1 1 d . . .
H3A H 0.9209 -0.0077 0.2008 0.027 Uiso 1 1 calc R . .
H3B H 0.8226 -0.0151 0.2534 0.027 Uiso 1 1 calc R . .
C4 C 0.5730(6) 0.1037(3) 0.0906(2) 0.0196(11) Uani 1 1 d . . .
C5 C 0.6172(8) 0.1677(3) 0.0772(2) 0.0312(15) Uani 1 1 d . . .
H5 H 0.5964 0.2033 0.1000 0.037 Uiso 1 1 calc R . .
C6 C 0.6921(9) 0.1793(3) 0.0303(3) 0.0368(16) Uani 1 1 d . . .
H6 H 0.7223 0.2229 0.0210 0.044 Uiso 1 1 calc R . .
C7 C 0.7216(8) 0.1279(3) -0.0020(2) 0.0318(14) Uani 1 1 d . . .
H7 H 0.7739 0.1360 -0.0337 0.038 Uiso 1 1 calc R . .
C8 C 0.6771(7) 0.0638(3) 0.0104(2) 0.0280(14) Uani 1 1 d . . .
H8 H 0.6983 0.0285 -0.0127 0.034 Uiso 1 1 calc R . .
C9 C 0.6021(7) 0.0520(3) 0.0564(2) 0.0246(13) Uani 1 1 d . . .
H9 H 0.5698 0.0084 0.0650 0.030 Uiso 1 1 calc R . .
C10 C 0.2883(7) 0.0470(3) 0.1287(2) 0.0208(12) Uani 1 1 d . . .
C11 C 0.1807(8) 0.0860(3) 0.1006(3) 0.0334(15) Uani 1 1 d . . .
H11 H 0.2040 0.1312 0.0943 0.040 Uiso 1 1 calc R . .
C12 C 0.0397(8) 0.0585(4) 0.0819(3) 0.0420(17) Uani 1 1 d . . .
H12 H -0.0339 0.0850 0.0630 0.050 Uiso 1 1 calc R . .
C13 C 0.0062(8) -0.0079(4) 0.0908(3) 0.0369(16) Uani 1 1 d . . .
H13 H -0.0891 -0.0268 0.0772 0.044 Uiso 1 1 calc R . .
C14 C 0.1113(7) -0.0466(3) 0.1193(2) 0.0309(14) Uani 1 1 d . . .
H14 H 0.0876 -0.0917 0.1255 0.037 Uiso 1 1 calc R . .
C15 C 0.2528(7) -0.0188(3) 0.1389(2) 0.0250(13) Uani 1 1 d . . .
H15 H 0.3242 -0.0448 0.1590 0.030 Uiso 1 1 calc R . .
S1 S 0.35871(17) 0.25596(8) 0.26279(6) 0.0268(3) Uani 1 1 d . . .
C28 C 0.5357(7) 0.2814(3) 0.2926(2) 0.0235(12) Uani 1 1 d . . .
N1 N 0.6816(6) 0.2837(2) 0.26964(19) 0.0254(11) Uani 1 1 d . . .
H1N H 0.7226 0.2841 0.2319 0.030 Uiso 1 1 d R . .
N2 N 0.5380(6) 0.3041(3) 0.34087(19) 0.0268(11) Uani 1 1 d . . .
C29 C 0.7867(7) 0.3088(3) 0.3054(2) 0.0257(13) Uani 1 1 d . . .
C30 C 0.9520(8) 0.3162(3) 0.3048(3) 0.0326(15) Uani 1 1 d . . .
H30 H 1.0128 0.3071 0.2749 0.039 Uiso 1 1 calc R . .
C31 C 1.0221(9) 0.3375(3) 0.3499(3) 0.0436(19) Uani 1 1 d . . .
H31 H 1.1350 0.3418 0.3512 0.052 Uiso 1 1 calc R . .
C32 C 0.9352(9) 0.3530(4) 0.3937(3) 0.047(2) Uani 1 1 d . . .
H32 H 0.9895 0.3689 0.4235 0.056 Uiso 1 1 calc R . .
C33 C 0.7716(9) 0.3459(3) 0.3946(3) 0.0385(16) Uani 1 1 d . . .
H33 H 0.7117 0.3568 0.4243 0.046 Uiso 1 1 calc R . .
C34 C 0.6970(7) 0.3217(3) 0.3495(2) 0.0263(13) Uani 1 1 d . . .
Au2 Au 1.04851(3) 0.163464(11) 0.213014(9) 0.02242(7) Uani 1 1 d . . .
P2 P 1.01201(17) 0.07116(7) 0.26168(6) 0.0208(3) Uani 1 1 d . . .
C16 C 1.1899(7) 0.0239(3) 0.2776(2) 0.0215(12) Uani 1 1 d . . .
C17 C 1.2001(7) -0.0444(3) 0.2715(2) 0.0281(13) Uani 1 1 d . . .
H17 H 1.1147 -0.0680 0.2557 0.034 Uiso 1 1 calc R . .
C18 C 1.3348(8) -0.0779(3) 0.2884(2) 0.0328(15) Uani 1 1 d . . .
H18 H 1.3417 -0.1244 0.2840 0.039 Uiso 1 1 calc R . .
C19 C 1.4595(8) -0.0441(4) 0.3119(2) 0.0349(16) Uani 1 1 d . . .
H19 H 1.5511 -0.0674 0.3238 0.042 Uiso 1 1 calc R . .
C20 C 1.4504(7) 0.0225(4) 0.3177(2) 0.0350(16) Uani 1 1 d . . .
H20 H 1.5361 0.0455 0.3338 0.042 Uiso 1 1 calc R . .
C21 C 1.3182(7) 0.0574(3) 0.3006(2) 0.0284(13) Uani 1 1 d . . .
H21 H 1.3145 0.1040 0.3044 0.034 Uiso 1 1 calc R . .
C22 C 0.9212(9) 0.0371(3) 0.3616(3) 0.0402(18) Uani 1 1 d . . .
H22 H 0.9751 -0.0034 0.3557 0.048 Uiso 1 1 calc R . .
C23 C 0.8431(10) 0.0475(4) 0.4082(3) 0.048(2) Uani 1 1 d . . .
H23 H 0.8414 0.0135 0.4334 0.058 Uiso 1 1 calc R . .
C24 C 0.7681(9) 0.1070(4) 0.4177(3) 0.0412(18) Uani 1 1 d . . .
H24 H 0.7191 0.1149 0.4500 0.049 Uiso 1 1 calc R . .
C25 C 0.7650(11) 0.1549(4) 0.3799(3) 0.050(2) Uani 1 1 d . . .
H25 H 0.7106 0.1953 0.3858 0.060 Uiso 1 1 calc R . .
C26 C 0.8410(9) 0.1442(3) 0.3336(3) 0.0389(17) Uani 1 1 d . . .
H26 H 0.8389 0.1776 0.3078 0.047 Uiso 1 1 calc R . .
C27 C 0.9205(7) 0.0850(3) 0.3243(2) 0.0230(12) Uani 1 1 d . . .
S2 S 1.08604(18) 0.25250(8) 0.15827(6) 0.0291(3) Uani 1 1 d . . .
C35 C 0.9009(7) 0.2841(3) 0.1389(2) 0.0257(13) Uani 1 1 d . . .
N3 N 0.7676(6) 0.2900(2) 0.16518(19) 0.0270(11) Uani 1 1 d . . .
N4 N 0.8905(6) 0.3129(3) 0.09118(19) 0.0281(11) Uani 1 1 d . . .
H4N H 0.9550 0.3154 0.0572 0.034 Uiso 1 1 d R . .
C36 C 0.7378(8) 0.3378(3) 0.0862(3) 0.0290(14) Uani 1 1 d . . .
C37 C 0.6595(9) 0.3690(3) 0.0455(3) 0.0379(16) Uani 1 1 d . . .
H37 H 0.7111 0.3785 0.0139 0.045 Uiso 1 1 calc R . .
C38 C 0.4996(9) 0.3855(3) 0.0542(3) 0.0391(17) Uani 1 1 d . . .
H38 H 0.4405 0.4064 0.0273 0.047 Uiso 1 1 calc R . .
C39 C 0.4248(8) 0.3727(3) 0.1002(3) 0.0379(16) Uani 1 1 d . . .
H39 H 0.3169 0.3858 0.1045 0.045 Uiso 1 1 calc R . .
C40 C 0.5021(8) 0.3417(3) 0.1393(3) 0.0313(14) Uani 1 1 d . . .
H40 H 0.4488 0.3326 0.1707 0.038 Uiso 1 1 calc R . .
C41 C 0.6617(8) 0.3234(3) 0.1328(2) 0.0264(13) Uani 1 1 d . . .
O1 O 0.3843(6) 0.2483(3) 0.42449(18) 0.0474(13) Uani 1 1 d . . .
H1 H 0.4059 0.2733 0.3997 0.071 Uiso 1 1 calc R . .
C42 C 0.2734(11) 0.2012(5) 0.4085(3) 0.064(2) Uani 1 1 d . . .
H42A H 0.3216 0.1572 0.4104 0.095 Uiso 1 1 calc R . .
H42B H 0.2403 0.2104 0.3729 0.095 Uiso 1 1 calc R . .
H42C H 0.1800 0.2029 0.4310 0.095 Uiso 1 1 calc R . .
O2 O 0.0782(6) 0.2944(3) 0.00394(18) 0.0501(14) Uani 1 1 d . . .
H2 H 0.0207 0.2793 -0.0200 0.075 Uiso 1 1 calc R . .
C43 C 0.2137(11) 0.2516(4) 0.0119(3) 0.059(2) Uani 1 1 d . . .
H43A H 0.2990 0.2641 -0.0118 0.089 Uiso 1 1 calc R . .
H43B H 0.1820 0.2058 0.0053 0.089 Uiso 1 1 calc R . .
H43C H 0.2520 0.2559 0.0475 0.089 Uiso 1 1 calc R . .
O3 O 0.9374(9) 0.5037(4) -0.0242(3) 0.0218(15) Uani 0.50 1 d PD A 1
H3 H 0.9767 0.5396 -0.0341 0.033 Uiso 0.50 1 calc PR A 1
C44 C 0.7977(14) 0.4891(8) -0.0542(5) 0.0218(15) Uani 0.50 1 d PD A 1
H44A H 0.7452 0.4498 -0.0401 0.033 Uiso 0.50 1 calc PR A 1
H44B H 0.8280 0.4807 -0.0900 0.033 Uiso 0.50 1 calc PR A 1
H44C H 0.7242 0.5267 -0.0530 0.033 Uiso 0.50 1 calc PR A 1
O4 O 0.8517(11) 0.4929(5) -0.0406(3) 0.0218(15) Uani 0.50 1 d P B 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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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_3
_geom_angle_publ_flag
P1 Au1 S1 173.94(5) . y
P1 Au1 Au2 99.56(4) 1_455 y
S1 Au1 Au2 76.21(4) 1_455 y
C10 P1 C1 108.1(3) . y
C10 P1 C4 102.3(2) . y
C1 P1 C4 104.9(3) . y
C10 P1 Au1 113.19(18) . y
C1 P1 Au1 110.53(19) . y
C4 P1 Au1 117.04(19) . y
C2 C1 P1 106.8(4) . y
C2 C1 H1A 110.4 . y
P1 C1 H1A 110.4 . y
C2 C1 H1B 110.4 . y
P1 C1 H1B 110.4 . y
H1A C1 H1B 108.6 . y
C1 C2 C3 115.6(5) . y
C1 C2 H2A 108.4 . y
C3 C2 H2A 108.4 . y
C1 C2 H2B 108.4 . y
C3 C2 H2B 108.4 . y
H2A C2 H2B 107.4 . y
C2 C3 P2 107.4(4) . y
C2 C3 H3A 110.2 . y
P2 C3 H3A 110.2 . y
C2 C3 H3B 110.2 . y
P2 C3 H3B 110.2 . y
H3A C3 H3B 108.5 . y
C5 C4 C9 119.5(5) . y
C5 C4 P1 121.1(4) . y
C9 C4 P1 119.3(4) . y
C4 C5 C6 119.8(6) . y
C4 C5 H5 120.1 . y
C6 C5 H5 120.1 . y
C7 C6 C5 119.6(6) . y
C7 C6 H6 120.2 . y
C5 C6 H6 120.2 . y
C6 C7 C8 121.5(6) . y
C6 C7 H7 119.2 . y
C8 C7 H7 119.2 . y
C9 C8 C7 119.2(6) . y
C9 C8 H8 120.4 . y
C7 C8 H8 120.4 . y
C8 C9 C4 120.4(6) . y
C8 C9 H9 119.8 . y
C4 C9 H9 119.8 . y
C15 C10 C11 120.1(5) . y
C15 C10 P1 123.1(5) . y
C11 C10 P1 116.8(4) . y
C12 C11 C10 119.9(6) . y
C12 C11 H11 120.1 . y
C10 C11 H11 120.1 . y
C11 C12 C13 120.1(6) . y
C11 C12 H12 120.0 . y
C13 C12 H12 120.0 . y
C14 C13 C12 120.3(6) . y
C14 C13 H13 119.8 . y
C12 C13 H13 119.8 . y
C13 C14 C15 119.8(6) . y
C13 C14 H14 120.1 . y
C15 C14 H14 120.1 . y
C10 C15 C14 119.8(6) . y
C10 C15 H15 120.1 . y
C14 C15 H15 120.1 . y
C28 S1 Au1 107.5(2) . y
N2 C28 N1 113.1(5) . y
N2 C28 S1 121.6(4) . y
N1 C28 S1 125.2(4) . y
C28 N1 C29 106.8(5) . y
C28 N1 H1N 135.7 . y
C29 N1 H1N 114.8 . y
C28 N2 C34 104.2(5) . y
N1 C29 C30 131.6(6) . y
N1 C29 C34 106.0(5) . y
C30 C29 C34 122.1(6) . y
C31 C30 C29 116.2(7) . y
C31 C30 H30 121.9 . y
C29 C30 H30 121.9 . y
C30 C31 C32 122.9(7) . y
C30 C31 H31 118.5 . y
C32 C31 H31 118.5 . y
C33 C32 C31 121.1(7) . y
C33 C32 H32 119.4 . y
C31 C32 H32 119.4 . y
C32 C33 C34 117.2(7) . y
C32 C33 H33 121.4 . y
C34 C33 H33 121.4 . y
N2 C34 C29 109.9(5) . y
N2 C34 C33 129.7(6) . y
C29 C34 C33 120.4(6) . y
P2 Au2 S2 175.85(6) . y
P2 Au2 Au1 103.63(4) 1_655 y
S2 Au2 Au1 76.17(4) 1_655 y
C16 P2 C27 103.2(3) . y
C16 P2 C3 109.1(3) . y
C27 P2 C3 103.1(3) . y
C16 P2 Au2 116.42(19) . y
C27 P2 Au2 115.29(19) . y
C3 P2 Au2 108.83(19) . y
C17 C16 C21 118.8(5) . y
C17 C16 P2 123.2(5) . y
C21 C16 P2 117.9(5) . y
C18 C17 C16 120.0(6) . y
C18 C17 H17 120.0 . y
C16 C17 H17 120.0 . y
C17 C18 C19 120.4(6) . y
C17 C18 H18 119.8 . y
C19 C18 H18 119.8 . y
C20 C19 C18 119.8(6) . y
C20 C19 H19 120.1 . y
C18 C19 H19 120.1 . y
C19 C20 C21 121.1(6) . y
C19 C20 H20 119.5 . y
C21 C20 H20 119.5 . y
C20 C21 C16 119.9(6) . y
C20 C21 H21 120.0 . y
C16 C21 H21 120.0 . y
C27 C22 C23 120.4(6) . y
C27 C22 H22 119.8 . y
C23 C22 H22 119.8 . y
C24 C23 C22 120.2(6) . y
C24 C23 H23 119.9 . y
C22 C23 H23 119.9 . y
C25 C24 C23 119.5(6) . y
C25 C24 H24 120.3 . y
C23 C24 H24 120.3 . y
C24 C25 C26 120.2(6) . y
C24 C25 H25 119.9 . y
C26 C25 H25 119.9 . y
C25 C26 C27 120.5(6) . y
C25 C26 H26 119.7 . y
C27 C26 H26 119.7 . y
C22 C27 C26 119.1(6) . y
C22 C27 P2 121.4(5) . y
C26 C27 P2 119.4(5) . y
C35 S2 Au2 109.7(2) . y
N3 C35 N4 112.4(5) . y
N3 C35 S2 129.5(5) . y
N4 C35 S2 117.7(4) . y
C35 N3 C41 105.6(5) . y
C35 N4 C36 107.0(5) . y
C35 N4 H4N 139.2 . y
C36 N4 H4N 113.0 . y
N4 C36 C37 132.0(6) . y
N4 C36 C41 105.7(5) . y
C37 C36 C41 122.3(6) . y
C36 C37 C38 115.7(6) . y
C36 C37 H37 122.2 . y
C38 C37 H37 122.2 . y
C39 C38 C37 122.4(6) . y
C39 C38 H38 118.8 . y
C37 C38 H38 118.8 . y
C40 C39 C38 121.3(7) . y
C40 C39 H39 119.3 . y
C38 C39 H39 119.3 . y
C39 C40 C41 119.0(6) . y
C39 C40 H40 120.5 . y
C41 C40 H40 120.5 . y
N3 C41 C40 131.4(6) . y
N3 C41 C36 109.2(5) . y
C40 C41 C36 119.3(6) . y
C42 O1 H1 109.5 . y
O1 C42 H42A 109.5 . y
O1 C42 H42B 109.5 . y
H42A C42 H42B 109.5 . y
O1 C42 H42C 109.5 . y
H42A C42 H42C 109.5 . y
H42B C42 H42C 109.5 . y
C43 O2 H2 109.5 . y
O2 C43 H43A 109.5 . y
O2 C43 H43B 109.5 . y
H43A C43 H43B 109.5 . y
O2 C43 H43C 109.5 . y
H43A C43 H43C 109.5 . y
H43B C43 H43C 109.5 . y
C44 O3 H3 109.5 . y
O3 C44 H44A 109.5 . y
O3 C44 H44B 109.5 . y
H44A C44 H44B 109.5 . y
O3 C44 H44C 109.5 . y
H44A C44 H44C 109.5 . y
H44B C44 H44C 109.5 . y
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 P1 2.2725(14) . y
Au1 S1 2.3238(15) . y
Au1 Au2 3.1586(5) 1_455 y
P1 C10 1.807(6) . y
P1 C1 1.829(6) . y
P1 C4 1.831(6) . y
C1 C2 1.527(8) . y
C1 H1A 0.9900 . y
C1 H1B 0.9900 . y
C2 C3 1.530(8) . y
C2 H2A 0.9900 . y
C2 H2B 0.9900 . y
C3 P2 1.836(6) . y
C3 H3A 0.9900 . y
C3 H3B 0.9900 . y
C4 C5 1.391(8) . y
C4 C9 1.394(8) . y
C5 C6 1.395(9) . y
C5 H5 0.9500 . y
C6 C7 1.360(9) . y
C6 H6 0.9500 . y
C7 C8 1.389(9) . y
C7 H7 0.9500 . y
C8 C9 1.375(8) . y
C8 H8 0.9500 . y
C9 H9 0.9500 . y
C10 C15 1.391(8) . y
C10 C11 1.399(9) . y
C11 C12 1.389(9) . y
C11 H11 0.9500 . y
C12 C13 1.393(10) . y
C12 H12 0.9500 . y
C13 C14 1.388(9) . y
C13 H13 0.9500 . y
C14 C15 1.404(8) . y
C14 H14 0.9500 . y
C15 H15 0.9500 . y
S1 C28 1.745(6) . y
C28 N2 1.333(7) . y
C28 N1 1.365(7) . y
N1 C29 1.373(8) . y
N1 H1N 1.0393 . y
N2 C34 1.396(8) . y
C29 C30 1.393(8) . y
C29 C34 1.398(9) . y
C30 C31 1.374(10) . y
C30 H30 0.9500 . y
C31 C32 1.391(11) . y
C31 H31 0.9500 . y
C32 C33 1.379(10) . y
C32 H32 0.9500 . y
C33 C34 1.409(9) . y
C33 H33 0.9500 . y
Au2 P2 2.2777(15) . y
Au2 S2 2.3183(15) . y
Au2 Au1 3.1586(5) 1_655 y
P2 C16 1.816(6) . y
P2 C27 1.825(6) . y
C16 C17 1.395(8) . y
C16 C21 1.400(8) . y
C17 C18 1.385(8) . y
C17 H17 0.9500 . y
C18 C19 1.386(10) . y
C18 H18 0.9500 . y
C19 C20 1.359(10) . y
C19 H19 0.9500 . y
C20 C21 1.384(9) . y
C20 H20 0.9500 . y
C21 H21 0.9500 . y
C22 C27 1.370(8) . y
C22 C23 1.394(9) . y
C22 H22 0.9500 . y
C23 C24 1.383(9) . y
C23 H23 0.9500 . y
C24 C25 1.378(10) . y
C24 H24 0.9500 . y
C25 C26 1.383(9) . y
C25 H25 0.9500 . y
C26 C27 1.394(8) . y
C26 H26 0.9500 . y
S2 C35 1.748(6) . y
C35 N3 1.320(7) . y
C35 N4 1.370(7) . y
N3 C41 1.392(8) . y
N4 C36 1.380(8) . y
N4 H4N 1.0399 . y
C36 C37 1.390(9) . y
C36 C41 1.404(9) . y
C37 C38 1.401(10) . y
C37 H37 0.9500 . y
C38 C39 1.378(9) . y
C38 H38 0.9500 . y
C39 C40 1.353(9) . y
C39 H39 0.9500 . y
C40 C41 1.399(9) . y
C40 H40 0.9500 . y
O1 C42 1.392(9) . y
O1 H1 0.8400 . y
C42 H42A 0.9800 . y
C42 H42B 0.9800 . y
C42 H42C 0.9800 . y
O2 C43 1.441(10) . y
O2 H2 0.8400 . y
C43 H43A 0.9800 . y
C43 H43B 0.9800 . y
C43 H43C 0.9800 . y
O3 C44 1.431(8) . y
O3 H3 0.8400 . y
C44 H44A 0.9800 . y
C44 H44B 0.9800 . y
C44 H44C 0.9800 . y
