#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/39/2223914.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2223914
loop_
_publ_author_name
'Ho, Soo Yei'
'Tiekink, Edward R. T.'
_publ_section_title
;[(Z)-O-Ethyl
 N-(4-nitrophenyl)thiocarbamato-κS](triethylphosphine-κP)gold(I)
;
_journal_coeditor_code           LH2932
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1446
_journal_page_last               m1447
_journal_paper_doi               10.1107/S1600536809043499
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Au (C9 H9 N2 O3 S) (C6 H15 P)]'
_chemical_formula_moiety         'C15 H24 Au N2 O3 P S'
_chemical_formula_sum            'C15 H24 Au N2 O3 P S'
_chemical_formula_weight         540.36
_chemical_name_systematic
;
[(Z)-O-Ethyl N-(4-nitrophenyl)thiocarbamato-
κS](triethylphosphine-κP)gold(I)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.223(2)
_cell_angle_beta                 109.374(2)
_cell_angle_gamma                95.197(2)
_cell_formula_units_Z            4
_cell_length_a                   11.5340(6)
_cell_length_b                   13.7656(7)
_cell_length_c                   14.5177(8)
_cell_measurement_reflns_used    2986
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2.4
_cell_volume                     1912.96(18)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'PATTY in DIRDIF92 (Beurskens et al.,  1992)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_sigmaI/netI    0.075
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13599
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.897
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2000)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.64
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.95
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         8710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.95
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0239P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.077
_refine_ls_wR_factor_ref         0.086
_reflns_number_gt                6224
_reflns_number_total             8710
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2932.cif
_cod_data_source_block           I
_cod_original_cell_volume        1912.95(17)
_cod_database_code               2223914
_cod_database_fobs_code          2223914
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.21328(2) -0.09791(2) 0.25089(2) 0.03076(8) Uani d . 1 . .
Au Au2 0.19099(2) 0.18507(2) 0.39905(2) 0.03003(8) Uani d . 1 . .
S S1 0.22021(16) 0.00121(13) 0.15604(14) 0.0331(4) Uani d . 1 . .
S S1A 0.18420(16) 0.09210(14) 0.49949(14) 0.0351(4) Uani d . 1 . .
P P1 0.20592(16) -0.20492(14) 0.33338(14) 0.0307(4) Uani d . 1 . .
P P1A 0.20508(16) 0.29223(14) 0.31779(14) 0.0305(4) Uani d . 1 . .
O O1 0.2526(4) -0.1897(3) 0.0409(4) 0.0329(10) Uani d . 1 . .
O O1A 0.2993(5) 0.2989(4) 0.6434(4) 0.0411(12) Uani d . 1 . .
O O2 0.1567(5) 0.3470(5) -0.0866(5) 0.0705(18) Uani d . 1 . .
O O3A 0.1677(5) -0.2800(4) 0.6929(4) 0.0549(15) Uani d . 1 . .
O O3 0.3592(6) 0.4014(5) 0.0034(5) 0.0708(19) Uani d . 1 . .
O O2A 0.3722(5) -0.2475(4) 0.7657(4) 0.0536(14) Uani d . 1 . .
N N1 0.2607(5) -0.0715(4) -0.0314(4) 0.0326(13) Uani d . 1 . .
N N1A 0.3305(5) 0.1841(4) 0.7206(4) 0.0371(14) Uani d . 1 . .
N N2 0.2585(6) 0.3328(5) -0.0391(5) 0.0425(15) Uani d . 1 . .
N N2A 0.2761(6) -0.2217(5) 0.7277(4) 0.0374(14) Uani d . 1 . .
C C1 0.2458(6) -0.0905(5) 0.0435(5) 0.0282(14) Uani d . 1 . .
C C1A 0.2794(6) 0.1971(5) 0.6356(6) 0.0374(16) Uani d . 1 . .
C C2 0.2575(6) 0.0314(5) -0.0288(5) 0.0306(15) Uani d . 1 . .
C C2A 0.3127(6) 0.0805(5) 0.7168(5) 0.0331(15) Uani d . 1 . .
C C3 0.1428(6) 0.0564(6) -0.0681(6) 0.0362(16) Uani d . 1 . .
H H3 0.0653 0.0060 -0.0922 0.043 Uiso calc R 1 . .
C C3A 0.4203(6) 0.0442(6) 0.7526(5) 0.0339(15) Uani d . 1 . .
H H3A 0.5018 0.0878 0.7750 0.041 Uiso calc R 1 . .
C C4 0.1422(6) 0.1551(6) -0.0718(6) 0.0382(17) Uani d . 1 . .
H H4 0.0649 0.1720 -0.0988 0.046 Uiso calc R 1 . .
C C4A 0.4078(6) -0.0544(5) 0.7553(5) 0.0339(15) Uani d . 1 . .
H H4A 0.4804 -0.0785 0.7791 0.041 Uiso calc R 1 . .
C C5 0.2567(6) 0.2285(5) -0.0353(5) 0.0302(14) Uani d . 1 . .
C C5A 0.2892(6) -0.1177(5) 0.7234(5) 0.0310(15) Uani d . 1 . .
C C6 0.3712(6) 0.2065(6) 0.0051(5) 0.0377(16) Uani d . 1 . .
H H6 0.4483 0.2580 0.0304 0.045 Uiso calc R 1 . .
C C6A 0.1817(6) -0.0840(6) 0.6884(5) 0.0357(16) Uani d . 1 . .
H H6A 0.1011 -0.1284 0.6667 0.043 Uiso calc R 1 . .
C C7 0.3713(6) 0.1074(6) 0.0080(6) 0.0363(16) Uani d . 1 . .
H H7 0.4491 0.0912 0.0351 0.044 Uiso calc R 1 . .
C C7A 0.1920(6) 0.0144(6) 0.6850(5) 0.0351(16) Uani d . 1 . .
H H7A 0.1186 0.0377 0.6615 0.042 Uiso calc R 1 . .
C C8 0.2844(7) -0.2662(6) -0.0443(6) 0.0442(18) Uani d . 1 . .
H H8A 0.3585 -0.2291 -0.0474 0.053 Uiso calc R 1 . .
H H8B 0.2126 -0.2968 -0.1165 0.053 Uiso calc R 1 . .
C C8A 0.3857(8) 0.3883(6) 0.7495(6) 0.054(2) Uani d . 1 . .
H H8A1 0.4665 0.3704 0.7763 0.065 Uiso calc R 1 . .
H H8A2 0.3485 0.4027 0.8040 0.065 Uiso calc R 1 . .
C C9 0.3139(10) -0.3567(7) -0.0141(8) 0.077(3) Uani d . 1 . .
H H9A 0.3352 -0.4111 -0.0697 0.115 Uiso calc R 1 . .
H H9B 0.2401 -0.3920 -0.0104 0.115 Uiso calc R 1 . .
H H9C 0.3855 -0.3253 0.0572 0.115 Uiso calc R 1 . .
C C9A 0.4063(10) 0.4857(6) 0.7313(7) 0.081(3) Uani d . 1 . .
H H9A1 0.4642 0.5487 0.8004 0.121 Uiso calc R 1 . .
H H9A2 0.3255 0.5022 0.7047 0.121 Uiso calc R 1 . .
H H9A3 0.4427 0.4699 0.6770 0.121 Uiso calc R 1 . .
C C10 0.3378(6) -0.1555(6) 0.4659(5) 0.0400(17) Uani d . 1 . .
H H10A 0.3351 -0.0828 0.5166 0.048 Uiso calc R 1 . .
H H10B 0.3266 -0.2058 0.4962 0.048 Uiso calc R 1 . .
C C10A 0.3475(6) 0.3029(6) 0.2904(6) 0.0400(17) Uani d . 1 . .
H H10C 0.3378 0.2343 0.2263 0.048 Uiso calc R 1 . .
H H10D 0.3562 0.3633 0.2717 0.048 Uiso calc R 1 . .
C C11 0.4678(7) -0.1459(7) 0.4621(7) 0.058(2) Uani d . 1 . .
H H11A 0.5330 -0.1194 0.5358 0.087 Uiso calc R 1 . .
H H11B 0.4812 -0.0945 0.4344 0.087 Uiso calc R 1 . .
H H11C 0.4724 -0.2178 0.4135 0.087 Uiso calc R 1 . .
C C11A 0.4676(7) 0.3239(8) 0.3881(7) 0.060(2) Uani d . 1 . .
H H11D 0.5405 0.3287 0.3695 0.091 Uiso calc R 1 . .
H H11E 0.4602 0.2637 0.4061 0.091 Uiso calc R 1 . .
H H11F 0.4788 0.3927 0.4513 0.091 Uiso calc R 1 . .
C C12 0.2184(7) -0.3419(6) 0.2494(6) 0.0431(18) Uani d . 1 . .
H H12A 0.2997 -0.3343 0.2419 0.052 Uiso calc R 1 . .
H H12B 0.2188 -0.3862 0.2878 0.052 Uiso calc R 1 . .
C C12A 0.2216(6) 0.4347(5) 0.4128(6) 0.0366(16) Uani d . 1 . .
H H12C 0.3018 0.4611 0.4780 0.044 Uiso calc R 1 . .
H H12D 0.2268 0.4805 0.3767 0.044 Uiso calc R 1 . .
C C13 0.1121(8) -0.4019(6) 0.1364(6) 0.057(2) Uani d . 1 . .
H H13A 0.1245 -0.4732 0.0955 0.086 Uiso calc R 1 . .
H H13B 0.1115 -0.3589 0.0975 0.086 Uiso calc R 1 . .
H H13C 0.0315 -0.4123 0.1430 0.086 Uiso calc R 1 . .
C C13A 0.1150(7) 0.4504(6) 0.4499(7) 0.054(2) Uani d . 1 . .
H H13D 0.1305 0.5278 0.5002 0.081 Uiso calc R 1 . .
H H13E 0.1100 0.4068 0.4874 0.081 Uiso calc R 1 . .
H H13F 0.0353 0.4268 0.3862 0.081 Uiso calc R 1 . .
C C14 0.0625(6) -0.2223(6) 0.3572(6) 0.0383(17) Uani d . 1 . .
H H14A 0.0647 -0.1512 0.4143 0.046 Uiso calc R 1 . .
H H14B -0.0107 -0.2402 0.2891 0.046 Uiso calc R 1 . .
C C14A 0.0717(6) 0.2537(6) 0.1887(5) 0.0370(16) Uani d . 1 . .
H H14C 0.0734 0.1843 0.1320 0.044 Uiso calc R 1 . .
H H14D -0.0074 0.2400 0.1981 0.044 Uiso calc R 1 . .
C C15 0.0394(8) -0.3102(7) 0.3926(7) 0.061(2) Uani d . 1 . .
H H15A -0.0397 -0.3122 0.4025 0.091 Uiso calc R 1 . .
H H15B 0.1093 -0.2923 0.4616 0.091 Uiso calc R 1 . .
H H15C 0.0341 -0.3818 0.3360 0.091 Uiso calc R 1 . .
C C15A 0.0686(7) 0.3393(7) 0.1463(6) 0.054(2) Uani d . 1 . .
H H15D -0.0056 0.3119 0.0773 0.080 Uiso calc R 1 . .
H H15E 0.1452 0.3521 0.1343 0.080 Uiso calc R 1 . .
H H15F 0.0642 0.4080 0.2006 0.080 Uiso calc R 1 . .
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 Au1 S1 . . 176.10(6) y
P1A Au2 S1A . . 174.04(6) y
C1 S1 Au1 . . 102.9(2) ?
C1A S1A Au2 . . 100.9(2) ?
C10 P1 C14 . . 106.0(3) ?
C10 P1 C12 . . 104.1(3) ?
C14 P1 C12 . . 108.0(3) ?
C10 P1 Au1 . . 113.9(2) ?
C14 P1 Au1 . . 114.2(2) ?
C12 P1 Au1 . . 109.9(2) ?
C14A P1A C10A . . 106.1(3) ?
C14A P1A C12A . . 107.7(3) ?
C10A P1A C12A . . 102.7(3) ?
C14A P1A Au2 . . 115.6(2) ?
C10A P1A Au2 . . 114.5(2) ?
C12A P1A Au2 . . 109.2(2) ?
C1 O1 C8 . . 117.1(5) ?
C1A O1A C8A . . 116.8(5) ?
C1 N1 C2 . . 120.6(6) ?
C1A N1A C2A . . 122.3(6) ?
O3 N2 O2 . . 122.6(6) ?
O3 N2 C5 . . 119.4(6) ?
O2 N2 C5 . . 118.0(6) ?
O2A N2A O3A . . 122.8(6) ?
O2A N2A C5A . . 118.7(6) ?
O3A N2A C5A . . 118.5(6) ?
N1 C1 O1 . . 119.6(6) ?
N1 C1 S1 . . 126.4(5) ?
O1 C1 S1 . . 114.0(4) ?
N1A C1A O1A . . 120.1(6) ?
N1A C1A S1A . . 126.7(5) ?
O1A C1A S1A . . 113.1(5) ?
C7 C2 C3 . . 119.2(6) ?
C7 C2 N1 . . 119.1(6) ?
C3 C2 N1 . . 121.5(6) ?
N1A C2A C3A . . 118.4(6) ?
N1A C2A C7A . . 122.7(6) ?
C3A C2A C7A . . 118.7(6) ?
C4 C3 C2 . . 120.3(6) ?
C4 C3 H3 . . 119.8 ?
C2 C3 H3 . . 119.8 ?
C4A C3A C2A . . 120.4(6) ?
C4A C3A H3A . . 119.8 ?
C2A C3A H3A . . 119.8 ?
C5 C4 C3 . . 119.0(6) ?
C5 C4 H4 . . 120.5 ?
C3 C4 H4 . . 120.5 ?
C3A C4A C5A . . 119.9(6) ?
C3A C4A H4A . . 120.1 ?
C5A C4A H4A . . 120.1 ?
C6 C5 C4 . . 121.9(6) ?
C6 C5 N2 . . 118.1(6) ?
C4 C5 N2 . . 120.0(6) ?
C4A C5A C6A . . 121.0(6) ?
C4A C5A N2A . . 119.8(6) ?
C6A C5A N2A . . 119.1(6) ?
C5 C6 C7 . . 118.9(6) ?
C5 C6 H6 . . 120.5 ?
C7 C6 H6 . . 120.5 ?
C7A C6A C5A . . 120.1(6) ?
C7A C6A H6A . . 119.9 ?
C5A C6A H6A . . 119.9 ?
C6 C7 C2 . . 120.6(6) ?
C6 C7 H7 . . 119.7 ?
C2 C7 H7 . . 119.7 ?
C6A C7A C2A . . 119.8(6) ?
C6A C7A H7A . . 120.1 ?
C2A C7A H7A . . 120.1 ?
O1 C8 C9 . . 106.3(6) ?
O1 C8 H8A . . 110.5 ?
C9 C8 H8A . . 110.5 ?
O1 C8 H8B . . 110.5 ?
C9 C8 H8B . . 110.5 ?
H8A C8 H8B . . 108.7 ?
O1A C8A C9A . . 105.9(6) ?
O1A C8A H8A1 . . 110.6 ?
C9A C8A H8A1 . . 110.6 ?
O1A C8A H8A2 . . 110.6 ?
C9A C8A H8A2 . . 110.6 ?
H8A1 C8A H8A2 . . 108.7 ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C8A C9A H9A1 . . 109.5 ?
C8A C9A H9A2 . . 109.5 ?
H9A1 C9A H9A2 . . 109.5 ?
C8A C9A H9A3 . . 109.5 ?
H9A1 C9A H9A3 . . 109.5 ?
H9A2 C9A H9A3 . . 109.5 ?
C11 C10 P1 . . 114.5(5) ?
C11 C10 H10A . . 108.6 ?
P1 C10 H10A . . 108.6 ?
C11 C10 H10B . . 108.6 ?
P1 C10 H10B . . 108.6 ?
H10A C10 H10B . . 107.6 ?
C11A C10A P1A . . 112.6(5) ?
C11A C10A H10C . . 109.1 ?
P1A C10A H10C . . 109.1 ?
C11A C10A H10D . . 109.1 ?
P1A C10A H10D . . 109.1 ?
H10C C10A H10D . . 107.8 ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C10A C11A H11D . . 109.5 ?
C10A C11A H11E . . 109.5 ?
H11D C11A H11E . . 109.5 ?
C10A C11A H11F . . 109.5 ?
H11D C11A H11F . . 109.5 ?
H11E C11A H11F . . 109.5 ?
C13 C12 P1 . . 113.3(5) ?
C13 C12 H12A . . 108.9 ?
P1 C12 H12A . . 108.9 ?
C13 C12 H12B . . 108.9 ?
P1 C12 H12B . . 108.9 ?
H12A C12 H12B . . 107.7 ?
C13A C12A P1A . . 114.2(5) ?
C13A C12A H12C . . 108.7 ?
P1A C12A H12C . . 108.7 ?
C13A C12A H12D . . 108.7 ?
P1A C12A H12D . . 108.7 ?
H12C C12A H12D . . 107.6 ?
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 ?
C12A C13A H13D . . 109.5 ?
C12A C13A H13E . . 109.5 ?
H13D C13A H13E . . 109.5 ?
C12A C13A H13F . . 109.5 ?
H13D C13A H13F . . 109.5 ?
H13E C13A H13F . . 109.5 ?
C15 C14 P1 . . 116.9(5) ?
C15 C14 H14A . . 108.1 ?
P1 C14 H14A . . 108.1 ?
C15 C14 H14B . . 108.1 ?
P1 C14 H14B . . 108.1 ?
H14A C14 H14B . . 107.3 ?
C15A C14A P1A . . 115.2(4) ?
C15A C14A H14C . . 108.5 ?
P1A C14A H14C . . 108.5 ?
C15A C14A H14D . . 108.5 ?
P1A C14A H14D . . 108.5 ?
H14C C14A H14D . . 107.5 ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C14A C15A H15D . . 109.5 ?
C14A C15A H15E . . 109.5 ?
H15D C15A H15E . . 109.5 ?
C14A C15A H15F . . 109.5 ?
H15D C15A H15F . . 109.5 ?
H15E C15A H15F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 P1 . 2.2590(16) y
Au1 S1 . 2.3151(16) y
Au2 P1A . 2.2596(16) y
Au2 S1A . 2.3150(16) y
S1 C1 . 1.745(7) ?
S1A C1A . 1.769(7) ?
P1 C10 . 1.810(6) ?
P1 C14 . 1.814(6) ?
P1 C12 . 1.828(7) ?
P1A C14A . 1.813(6) ?
P1A C10A . 1.821(7) ?
P1A C12A . 1.823(7) ?
O1 C1 . 1.361(7) ?
O1 C8 . 1.441(8) ?
O1A C1A . 1.350(7) ?
O1A C8A . 1.444(8) ?
O2 N2 . 1.228(7) ?
O3A N2A . 1.237(7) ?
O3 N2 . 1.212(7) ?
O2A N2A . 1.219(7) ?
N1 C1 . 1.276(7) ?
N1 C2 . 1.406(8) ?
N1A C1A . 1.272(8) ?
N1A C2A . 1.399(8) ?
N2 C5 . 1.459(8) ?
N2A C5A . 1.455(8) ?
C2 C7 . 1.389(8) ?
C2 C3 . 1.392(9) ?
C2A C3A . 1.399(9) ?
C2A C7A . 1.406(9) ?
C3 C4 . 1.382(9) ?
C3 H3 . 0.9400 ?
C3A C4A . 1.369(9) ?
C3A H3A . 0.9400 ?
C4 C5 . 1.378(8) ?
C4 H4 . 0.9400 ?
C4A C5A . 1.370(8) ?
C4A H4A . 0.9400 ?
C5 C6 . 1.372(9) ?
C5A C6A . 1.375(9) ?
C6 C7 . 1.382(9) ?
C6 H6 . 0.9400 ?
C6A C7A . 1.371(9) ?
C6A H6A . 0.9400 ?
C7 H7 . 0.9400 ?
C7A H7A . 0.9400 ?
C8 C9 . 1.513(10) ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8A C9A . 1.482(10) ?
C8A H8A1 . 0.9800 ?
C8A H8A2 . 0.9800 ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C9 H9C . 0.9700 ?
C9A H9A1 . 0.9700 ?
C9A H9A2 . 0.9700 ?
C9A H9A3 . 0.9700 ?
C10 C11 . 1.515(10) ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10A C11A . 1.518(10) ?
C10A H10C . 0.9800 ?
C10A H10D . 0.9800 ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C11 H11C . 0.9700 ?
C11A H11D . 0.9700 ?
C11A H11E . 0.9700 ?
C11A H11F . 0.9700 ?
C12 C13 . 1.499(9) ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12A C13A . 1.497(9) ?
C12A H12C . 0.9800 ?
C12A H12D . 0.9800 ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C13 H13C . 0.9700 ?
C13A H13D . 0.9700 ?
C13A H13E . 0.9700 ?
C13A H13F . 0.9700 ?
C14 C15 . 1.529(9) ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14A C15A . 1.534(9) ?
C14A H14C . 0.9800 ?
C14A H14D . 0.9800 ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C15 H15C . 0.9700 ?
C15A H15D . 0.9700 ?
C15A H15E . 0.9700 ?
C15A H15F . 0.9700 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C10 H10a Cg 1_555 0.98 2.90 3.585(7) 128 y
C11a H11d O2a 2_656 0.97 2.41 3.266(10) 146 y
C13 H13c O2 2_555 0.97 2.44 3.177(12) 132 y
C13a H13f O3a 2_556 0.97 2.52 3.251(11) 132 y
C14 H14b O2 2_555 0.98 2.52 3.444(9) 157 y
