#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/42/2224278.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_2224278
loop_
_publ_author_name
'Tadbuppa, Primjira P.'
'Tiekink, Edward R. T.'
_publ_section_title
'[(Z)-N-Isopropyl-O-methylthiocarbamato-κS](tri-p-tolylphosphine-κP)gold(I)'
_journal_coeditor_code           HG2584
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1557
_journal_paper_doi               10.1107/S1600536809046893
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Au (C5 H10 N O S) (C21 H21 P)]'
_chemical_formula_moiety         'C26 H31 Au N O P S'
_chemical_formula_sum            'C26 H31 Au N O P S'
_chemical_formula_weight         633.51
_chemical_name_systematic
;
[(Z)-N-Isopropyl-O-methylthiocarbamato-κS](tri-
p-tolylphosphine-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                103.7310(10)
_cell_angle_beta                 96.9500(10)
_cell_angle_gamma                98.4430(10)
_cell_formula_units_Z            4
_cell_length_a                   9.6445(4)
_cell_length_b                   12.7202(5)
_cell_length_c                   22.9950(10)
_cell_measurement_reflns_used    4932
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.2
_cell_volume                     2674.81(19)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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    0.056
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22571
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         0.9
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.655
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.41
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.97
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         12259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.97
_refine_ls_R_factor_all          0.060
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0393P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.081
_refine_ls_wR_factor_ref         0.089
_reflns_number_gt                9152
_reflns_number_total             12259
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg2584.cif
_cod_data_source_block           I
_cod_database_code               2224278
_cod_database_fobs_code          2224278
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 0.05819(2) 1.018576(17) 0.202900(9) 0.03982(7) Uani d . 1 . .
Au Au2 0.21442(2) 0.883806(17) 0.279145(9) 0.04019(7) Uani d . 1 . .
S S1 0.23483(14) 1.15335(11) 0.26808(6) 0.0463(3) Uani d . 1 . .
S S2 0.31241(16) 0.83442(12) 0.19202(7) 0.0493(3) Uani d . 1 . .
P P1 -0.12358(14) 0.89835(12) 0.13825(6) 0.0407(3) Uani d . 1 . .
P P2 0.11746(14) 0.92117(11) 0.36470(6) 0.0383(3) Uani d . 1 . .
O O1 0.0144(4) 1.2461(3) 0.25565(16) 0.0494(10) Uani d . 1 . .
O O2 0.2647(4) 0.6531(3) 0.22738(18) 0.0590(11) Uani d . 1 . .
N N1 0.1861(5) 1.3508(4) 0.33280(19) 0.0441(11) Uani d . 1 . .
N N2 0.2885(5) 0.6198(4) 0.1281(2) 0.0575(13) Uani d . 1 . .
C C1 0.1452(5) 1.2637(4) 0.2907(2) 0.0410(12) Uani d . 1 . .
C C2 0.3239(6) 1.3657(5) 0.3710(3) 0.0517(15) Uani d . 1 . .
H H2 0.3515 1.2929 0.3679 0.062 Uiso calc R 1 . .
C C3 0.4325(7) 1.4360(7) 0.3492(4) 0.097(3) Uani d . 1 . .
H H3A 0.4384 1.4012 0.3075 0.146 Uiso calc R 1 . .
H H3B 0.5242 1.4453 0.3743 0.146 Uiso calc R 1 . .
H H3C 0.4059 1.5074 0.3517 0.146 Uiso calc R 1 . .
C C4 0.3097(8) 1.4154(6) 0.4356(3) 0.087(2) Uani d . 1 . .
H H4A 0.2397 1.3663 0.4484 0.130 Uiso calc R 1 . .
H H4B 0.2796 1.4857 0.4388 0.130 Uiso calc R 1 . .
H H4C 0.4006 1.4261 0.4615 0.130 Uiso calc R 1 . .
C C5 -0.0674(6) 1.3310(5) 0.2694(3) 0.0559(16) Uani d . 1 . .
H H5A -0.0852 1.3411 0.3108 0.084 Uiso calc R 1 . .
H H5B -0.1571 1.3104 0.2418 0.084 Uiso calc R 1 . .
H H5C -0.0154 1.3991 0.2649 0.084 Uiso calc R 1 . .
C C6 -0.1889(5) 0.7811(4) 0.1660(2) 0.0424(13) Uani d . 1 . .
C C7 -0.3173(6) 0.7698(5) 0.1863(2) 0.0461(13) Uani d . 1 . .
H H7 -0.3789 0.8192 0.1819 0.055 Uiso calc R 1 . .
C C8 -0.3563(6) 0.6857(5) 0.2135(3) 0.0576(16) Uani d . 1 . .
H H8 -0.4450 0.6780 0.2266 0.069 Uiso calc R 1 . .
C C9 -0.2674(6) 0.6141(6) 0.2214(3) 0.0631(18) Uani d . 1 . .
C C10 -0.1386(6) 0.6261(5) 0.2006(3) 0.0676(19) Uani d . 1 . .
H H10 -0.0773 0.5765 0.2051 0.081 Uiso calc R 1 . .
C C11 -0.0982(6) 0.7083(5) 0.1738(3) 0.0516(15) Uani d . 1 . .
H H11 -0.0095 0.7156 0.1607 0.062 Uiso calc R 1 . .
C C12 -0.3091(8) 0.5257(7) 0.2527(4) 0.102(3) Uani d . 1 . .
H H12A -0.3863 0.5431 0.2745 0.153 Uiso calc R 1 . .
H H12B -0.2282 0.5216 0.2811 0.153 Uiso calc R 1 . .
H H12C -0.3396 0.4554 0.2228 0.153 Uiso calc R 1 . .
C C13 -0.0834(5) 0.8408(4) 0.0641(2) 0.0414(12) Uani d . 1 . .
C C14 -0.1605(6) 0.7446(5) 0.0245(2) 0.0515(15) Uani d . 1 . .
H H14 -0.2332 0.7026 0.0374 0.062 Uiso calc R 1 . .
C C15 -0.1322(7) 0.7094(5) -0.0336(3) 0.0587(17) Uani d . 1 . .
H H15 -0.1869 0.6443 -0.0597 0.070 Uiso calc R 1 . .
C C16 -0.0253(7) 0.7681(5) -0.0540(3) 0.0569(16) Uani d . 1 . .
C C17 0.0555(7) 0.8621(5) -0.0140(3) 0.0666(18) Uani d . 1 . .
H H17 0.1316 0.9016 -0.0264 0.080 Uiso calc R 1 . .
C C18 0.0258(7) 0.8989(5) 0.0442(3) 0.0547(15) Uani d . 1 . .
H H18 0.0804 0.9640 0.0703 0.066 Uiso calc R 1 . .
C C19 0.0082(9) 0.7287(7) -0.1170(3) 0.090(3) Uani d . 1 . .
H H19A 0.0455 0.6611 -0.1203 0.135 Uiso calc R 1 . .
H H19B 0.0784 0.7844 -0.1248 0.135 Uiso calc R 1 . .
H H19C -0.0776 0.7153 -0.1464 0.135 Uiso calc R 1 . .
C C20 -0.2751(5) 0.9646(5) 0.1259(2) 0.0436(13) Uani d . 1 . .
C C21 -0.2828(6) 1.0623(5) 0.1661(3) 0.0550(15) Uani d . 1 . .
H H21 -0.2093 1.0943 0.1991 0.066 Uiso calc R 1 . .
C C22 -0.3984(7) 1.1136(5) 0.1580(3) 0.0629(17) Uani d . 1 . .
H H22 -0.4012 1.1800 0.1861 0.076 Uiso calc R 1 . .
C C23 -0.5084(6) 1.0716(6) 0.1108(3) 0.0542(15) Uani d . 1 . .
C C24 -0.5006(7) 0.9719(6) 0.0714(3) 0.0667(19) Uani d . 1 . .
H H24 -0.5753 0.9394 0.0389 0.080 Uiso calc R 1 . .
C C25 -0.3873(6) 0.9194(5) 0.0783(3) 0.0593(16) Uani d . 1 . .
H H25 -0.3857 0.8523 0.0506 0.071 Uiso calc R 1 . .
C C26 -0.6321(7) 1.1279(6) 0.1024(3) 0.078(2) Uani d . 1 . .
H H26A -0.6949 1.1158 0.1311 0.116 Uiso calc R 1 . .
H H26B -0.6835 1.0983 0.0614 0.116 Uiso calc R 1 . .
H H26C -0.5983 1.2063 0.1094 0.116 Uiso calc R 1 . .
C C27 0.2870(5) 0.6894(5) 0.1768(3) 0.0477(14) Uani d . 1 . .
C C28 0.3114(10) 0.6566(6) 0.0745(3) 0.083(2) Uani d . 1 . .
H H28 0.3403 0.7377 0.0855 0.100 Uiso calc R 1 . .
C C29 0.1795(11) 0.6229(10) 0.0303(4) 0.141(4) Uani d . 1 . .
H H29A 0.1055 0.6576 0.0475 0.212 Uiso calc R 1 . .
H H29B 0.1508 0.5435 0.0205 0.212 Uiso calc R 1 . .
H H29C 0.1952 0.6451 -0.0062 0.212 Uiso calc R 1 . .
C C30 0.4262(9) 0.6030(8) 0.0468(3) 0.111(3) Uani d . 1 . .
H H30A 0.5142 0.6257 0.0754 0.167 Uiso calc R 1 . .
H H30B 0.4400 0.6254 0.0100 0.167 Uiso calc R 1 . .
H H30C 0.3982 0.5236 0.0370 0.167 Uiso calc R 1 . .
C C31 0.2423(8) 0.5370(5) 0.2195(3) 0.0708(19) Uani d . 1 . .
H H31A 0.1562 0.5028 0.1906 0.106 Uiso calc R 1 . .
H H31B 0.2328 0.5207 0.2581 0.106 Uiso calc R 1 . .
H H31C 0.3225 0.5083 0.2043 0.106 Uiso calc R 1 . .
C C32 0.2406(5) 0.9995(4) 0.4321(2) 0.0394(12) Uani d . 1 . .
C C33 0.2445(6) 0.9743(5) 0.4878(2) 0.0475(13) Uani d . 1 . .
H H33 0.1847 0.9112 0.4910 0.057 Uiso calc R 1 . .
C C34 0.3342(6) 1.0403(5) 0.5380(3) 0.0504(14) Uani d . 1 . .
H H34 0.3363 1.0205 0.5749 0.060 Uiso calc R 1 . .
C C35 0.4221(6) 1.1353(5) 0.5361(2) 0.0499(14) Uani d . 1 . .
C C36 0.4205(6) 1.1581(5) 0.4805(3) 0.0604(17) Uani d . 1 . .
H H36 0.4813 1.2207 0.4774 0.072 Uiso calc R 1 . .
C C37 0.3328(6) 1.0924(5) 0.4297(3) 0.0531(15) Uani d . 1 . .
H H37 0.3350 1.1104 0.3924 0.064 Uiso calc R 1 . .
C C38 0.5130(7) 1.2097(6) 0.5927(3) 0.074(2) Uani d . 1 . .
H H38A 0.4636 1.2678 0.6099 0.111 Uiso calc R 1 . .
H H38B 0.6018 1.2419 0.5828 0.111 Uiso calc R 1 . .
H H38C 0.5324 1.1676 0.6218 0.111 Uiso calc R 1 . .
C C39 -0.0258(5) 0.9982(4) 0.3607(2) 0.0401(12) Uani d . 1 . .
C C40 -0.0188(6) 1.1040(5) 0.3965(3) 0.0515(14) Uani d . 1 . .
H H40 0.0615 1.1376 0.4261 0.062 Uiso calc R 1 . .
C C41 -0.1287(6) 1.1601(5) 0.3889(3) 0.0572(16) Uani d . 1 . .
H H41 -0.1212 1.2322 0.4130 0.069 Uiso calc R 1 . .
C C42 -0.2499(6) 1.1126(6) 0.3465(3) 0.0542(15) Uani d . 1 . .
C C43 -0.2567(6) 1.0071(6) 0.3119(3) 0.0572(16) Uani d . 1 . .
H H43 -0.3379 0.9730 0.2829 0.069 Uiso calc R 1 . .
C C44 -0.1479(6) 0.9502(5) 0.3188(2) 0.0500(14) Uani d . 1 . .
H H44 -0.1564 0.8779 0.2948 0.060 Uiso calc R 1 . .
C C45 -0.3702(7) 1.1759(6) 0.3397(3) 0.077(2) Uani d . 1 . .
H H45A -0.4153 1.1848 0.3757 0.115 Uiso calc R 1 . .
H H45B -0.4396 1.1356 0.3044 0.115 Uiso calc R 1 . .
H H45C -0.3326 1.2477 0.3349 0.115 Uiso calc R 1 . .
C C46 0.0408(5) 0.7956(4) 0.3820(2) 0.0386(12) Uani d . 1 . .
C C47 -0.0665(6) 0.7922(5) 0.4171(2) 0.0504(14) Uani d . 1 . .
H H47 -0.1031 0.8561 0.4318 0.060 Uiso calc R 1 . .
C C48 -0.1200(6) 0.6952(5) 0.4307(3) 0.0518(14) Uani d . 1 . .
H H48 -0.1953 0.6936 0.4531 0.062 Uiso calc R 1 . .
C C49 -0.0646(6) 0.6010(4) 0.4121(2) 0.0460(13) Uani d . 1 . .
C C50 0.0425(6) 0.6054(4) 0.3774(2) 0.0476(14) Uani d . 1 . .
H H50 0.0813 0.5420 0.3641 0.057 Uiso calc R 1 . .
C C51 0.0944(6) 0.7007(4) 0.3618(2) 0.0446(13) Uani d . 1 . .
H H51 0.1660 0.7009 0.3375 0.054 Uiso calc R 1 . .
C C52 -0.1245(7) 0.4963(5) 0.4267(3) 0.0653(17) Uani d . 1 . .
H H52A -0.2129 0.4620 0.3995 0.098 Uiso calc R 1 . .
H H52B -0.1423 0.5127 0.4683 0.098 Uiso calc R 1 . .
H H52C -0.0571 0.4465 0.4219 0.098 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 . . 175.31(5) ?
P1 Au1 Au2 . . 106.83(4) ?
S1 Au1 Au2 . . 77.57(3) ?
P2 Au2 S2 . . 176.45(5) ?
P2 Au2 Au1 . . 100.80(3) ?
S2 Au2 Au1 . . 81.87(4) ?
C1 S1 Au1 . . 102.97(17) ?
C27 S2 Au2 . . 102.9(2) ?
C13 P1 C6 . . 105.5(3) ?
C13 P1 C20 . . 106.0(2) ?
C6 P1 C20 . . 105.8(2) ?
C13 P1 Au1 . . 114.69(18) ?
C6 P1 Au1 . . 113.50(16) ?
C20 P1 Au1 . . 110.72(18) ?
C32 P2 C46 . . 105.8(2) ?
C32 P2 C39 . . 104.9(2) ?
C46 P2 C39 . . 105.3(2) ?
C32 P2 Au2 . . 114.84(18) ?
C46 P2 Au2 . . 111.00(17) ?
C39 P2 Au2 . . 114.20(16) ?
C1 O1 C5 . . 116.3(4) ?
C27 O2 C31 . . 116.3(5) ?
C1 N1 C2 . . 118.7(5) ?
C27 N2 C28 . . 119.5(6) ?
N1 C1 O1 . . 119.8(5) ?
N1 C1 S1 . . 128.8(4) ?
O1 C1 S1 . . 111.4(4) ?
N1 C2 C3 . . 109.4(5) ?
N1 C2 C4 . . 108.6(5) ?
C3 C2 C4 . . 112.1(6) ?
N1 C2 H2 . . 108.9 ?
C3 C2 H2 . . 108.9 ?
C4 C2 H2 . . 108.9 ?
C2 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C2 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C2 C4 H4A . . 109.5 ?
C2 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C2 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
O1 C5 H5A . . 109.5 ?
O1 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
O1 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C7 C6 C11 . . 119.0(5) ?
C7 C6 P1 . . 122.1(4) ?
C11 C6 P1 . . 118.4(4) ?
C6 C7 C8 . . 120.3(5) ?
C6 C7 H7 . . 119.9 ?
C8 C7 H7 . . 119.9 ?
C9 C8 C7 . . 120.9(6) ?
C9 C8 H8 . . 119.6 ?
C7 C8 H8 . . 119.6 ?
C8 C9 C10 . . 118.3(6) ?
C8 C9 C12 . . 120.2(6) ?
C10 C9 C12 . . 121.4(6) ?
C11 C10 C9 . . 121.7(6) ?
C11 C10 H10 . . 119.1 ?
C9 C10 H10 . . 119.1 ?
C10 C11 C6 . . 119.8(5) ?
C10 C11 H11 . . 120.1 ?
C6 C11 H11 . . 120.1 ?
C9 C12 H12A . . 109.5 ?
C9 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C9 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C18 C13 C14 . . 117.9(5) ?
C18 C13 P1 . . 118.2(4) ?
C14 C13 P1 . . 123.7(4) ?
C15 C14 C13 . . 121.1(6) ?
C15 C14 H14 . . 119.4 ?
C13 C14 H14 . . 119.4 ?
C14 C15 C16 . . 121.1(5) ?
C14 C15 H15 . . 119.5 ?
C16 C15 H15 . . 119.5 ?
C15 C16 C17 . . 118.1(6) ?
C15 C16 C19 . . 121.3(6) ?
C17 C16 C19 . . 120.5(6) ?
C16 C17 C18 . . 121.0(6) ?
C16 C17 H17 . . 119.5 ?
C18 C17 H17 . . 119.5 ?
C13 C18 C17 . . 120.7(5) ?
C13 C18 H18 . . 119.6 ?
C17 C18 H18 . . 119.6 ?
C16 C19 H19A . . 109.5 ?
C16 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C16 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C21 C20 C25 . . 117.8(5) ?
C21 C20 P1 . . 119.4(4) ?
C25 C20 P1 . . 122.8(5) ?
C20 C21 C22 . . 120.3(5) ?
C20 C21 H21 . . 119.8 ?
C22 C21 H21 . . 119.8 ?
C23 C22 C21 . . 122.7(6) ?
C23 C22 H22 . . 118.7 ?
C21 C22 H22 . . 118.7 ?
C22 C23 C24 . . 116.3(6) ?
C22 C23 C26 . . 122.2(7) ?
C24 C23 C26 . . 121.5(6) ?
C25 C24 C23 . . 122.2(6) ?
C25 C24 H24 . . 118.9 ?
C23 C24 H24 . . 118.9 ?
C24 C25 C20 . . 120.6(6) ?
C24 C25 H25 . . 119.7 ?
C20 C25 H25 . . 119.7 ?
C23 C26 H26A . . 109.5 ?
C23 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C23 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
N2 C27 O2 . . 118.8(5) ?
N2 C27 S2 . . 129.0(5) ?
O2 C27 S2 . . 112.2(4) ?
N2 C28 C29 . . 109.2(7) ?
N2 C28 C30 . . 109.0(7) ?
C29 C28 C30 . . 108.9(7) ?
N2 C28 H28 . . 109.9 ?
C29 C28 H28 . . 109.9 ?
C30 C28 H28 . . 109.9 ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C28 C30 H30A . . 109.5 ?
C28 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C28 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
O2 C31 H31A . . 109.5 ?
O2 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
O2 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C37 C32 C33 . . 117.2(5) ?
C37 C32 P2 . . 119.3(4) ?
C33 C32 P2 . . 123.4(4) ?
C34 C33 C32 . . 120.7(5) ?
C34 C33 H33 . . 119.6 ?
C32 C33 H33 . . 119.6 ?
C33 C34 C35 . . 122.0(5) ?
C33 C34 H34 . . 119.0 ?
C35 C34 H34 . . 119.0 ?
C36 C35 C34 . . 117.0(5) ?
C36 C35 C38 . . 122.2(6) ?
C34 C35 C38 . . 120.8(6) ?
C37 C36 C35 . . 121.8(6) ?
C37 C36 H36 . . 119.1 ?
C35 C36 H36 . . 119.1 ?
C36 C37 C32 . . 121.2(5) ?
C36 C37 H37 . . 119.4 ?
C32 C37 H37 . . 119.4 ?
C35 C38 H38A . . 109.5 ?
C35 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C35 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C44 C39 C40 . . 118.0(5) ?
C44 C39 P2 . . 118.5(4) ?
C40 C39 P2 . . 123.5(4) ?
C41 C40 C39 . . 120.5(5) ?
C41 C40 H40 . . 119.8 ?
C39 C40 H40 . . 119.8 ?
C40 C41 C42 . . 121.5(6) ?
C40 C41 H41 . . 119.2 ?
C42 C41 H41 . . 119.2 ?
C43 C42 C41 . . 117.5(5) ?
C43 C42 C45 . . 122.2(6) ?
C41 C42 C45 . . 120.3(6) ?
C44 C43 C42 . . 121.7(6) ?
C44 C43 H43 . . 119.1 ?
C42 C43 H43 . . 119.1 ?
C43 C44 C39 . . 120.8(6) ?
C43 C44 H44 . . 119.6 ?
C39 C44 H44 . . 119.6 ?
C42 C45 H45A . . 109.5 ?
C42 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
C42 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
C51 C46 C47 . . 118.6(5) ?
C51 C46 P2 . . 119.2(4) ?
C47 C46 P2 . . 122.1(4) ?
C48 C47 C46 . . 120.5(5) ?
C48 C47 H47 . . 119.7 ?
C46 C47 H47 . . 119.7 ?
C49 C48 C47 . . 121.2(6) ?
C49 C48 H48 . . 119.4 ?
C47 C48 H48 . . 119.4 ?
C48 C49 C50 . . 117.8(5) ?
C48 C49 C52 . . 120.5(6) ?
C50 C49 C52 . . 121.6(5) ?
C49 C50 C51 . . 121.8(5) ?
C49 C50 H50 . . 119.1 ?
C51 C50 H50 . . 119.1 ?
C46 C51 C50 . . 120.0(5) ?
C46 C51 H51 . . 120.0 ?
C50 C51 H51 . . 120.0 ?
C49 C52 H52A . . 109.5 ?
C49 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C49 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 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 S1 . 2.3221(13) y
Au1 P1 . 2.2638(13) y
Au1 Au2 . 3.1351(3) ?
Au2 S2 . 2.3102(14) y
Au2 P2 . 2.2589(14) y
S1 C1 . 1.763(6) ?
S2 C27 . 1.768(6) ?
P1 C13 . 1.801(5) ?
P1 C6 . 1.816(5) ?
P1 C20 . 1.818(5) ?
P2 C32 . 1.811(5) ?
P2 C46 . 1.812(5) ?
P2 C39 . 1.813(5) ?
O1 C1 . 1.370(6) ?
O1 C5 . 1.427(6) ?
O2 C27 . 1.377(6) ?
O2 C31 . 1.425(7) ?
N1 C1 . 1.261(6) ?
N1 C2 . 1.462(6) ?
N2 C27 . 1.255(7) ?
N2 C28 . 1.449(8) ?
C2 C3 . 1.487(8) ?
C2 C4 . 1.502(8) ?
C2 H2 . 0.9900 ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C3 H3C . 0.9700 ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C4 H4C . 0.9700 ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C5 H5C . 0.9700 ?
C6 C7 . 1.377(7) ?
C6 C11 . 1.390(7) ?
C7 C8 . 1.389(7) ?
C7 H7 . 0.9400 ?
C8 C9 . 1.367(8) ?
C8 H8 . 0.9400 ?
C9 C10 . 1.384(8) ?
C9 C12 . 1.506(8) ?
C10 C11 . 1.367(8) ?
C10 H10 . 0.9400 ?
C11 H11 . 0.9400 ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C12 H12C . 0.9700 ?
C13 C18 . 1.383(7) ?
C13 C14 . 1.386(7) ?
C14 C15 . 1.377(8) ?
C14 H14 . 0.9400 ?
C15 C16 . 1.378(8) ?
C15 H15 . 0.9400 ?
C16 C17 . 1.383(8) ?
C16 C19 . 1.507(8) ?
C17 C18 . 1.387(8) ?
C17 H17 . 0.9400 ?
C18 H18 . 0.9400 ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C19 H19C . 0.9700 ?
C20 C21 . 1.379(8) ?
C20 C25 . 1.390(7) ?
C21 C22 . 1.387(8) ?
C21 H21 . 0.9400 ?
C22 C23 . 1.366(8) ?
C22 H22 . 0.9400 ?
C23 C24 . 1.391(9) ?
C23 C26 . 1.496(8) ?
C24 C25 . 1.374(8) ?
C24 H24 . 0.9400 ?
C25 H25 . 0.9400 ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C26 H26C . 0.9700 ?
C28 C29 . 1.467(11) ?
C28 C30 . 1.511(11) ?
C28 H28 . 0.9900 ?
C29 H29A . 0.9700 ?
C29 H29B . 0.9700 ?
C29 H29C . 0.9700 ?
C30 H30A . 0.9700 ?
C30 H30B . 0.9700 ?
C30 H30C . 0.9700 ?
C31 H31A . 0.9700 ?
C31 H31B . 0.9700 ?
C31 H31C . 0.9700 ?
C32 C37 . 1.387(7) ?
C32 C33 . 1.389(7) ?
C33 C34 . 1.368(7) ?
C33 H33 . 0.9400 ?
C34 C35 . 1.383(8) ?
C34 H34 . 0.9400 ?
C35 C36 . 1.374(8) ?
C35 C38 . 1.502(8) ?
C36 C37 . 1.368(8) ?
C36 H36 . 0.9400 ?
C37 H37 . 0.9400 ?
C38 H38A . 0.9700 ?
C38 H38B . 0.9700 ?
C38 H38C . 0.9700 ?
C39 C44 . 1.387(7) ?
C39 C40 . 1.388(8) ?
C40 C41 . 1.378(8) ?
C40 H40 . 0.9400 ?
C41 C42 . 1.385(8) ?
C41 H41 . 0.9400 ?
C42 C43 . 1.376(9) ?
C42 C45 . 1.519(8) ?
C43 C44 . 1.373(8) ?
C43 H43 . 0.9400 ?
C44 H44 . 0.9400 ?
C45 H45A . 0.9700 ?
C45 H45B . 0.9700 ?
C45 H45C . 0.9700 ?
C46 C51 . 1.383(7) ?
C46 C47 . 1.390(7) ?
C47 C48 . 1.385(7) ?
C47 H47 . 0.9400 ?
C48 C49 . 1.380(8) ?
C48 H48 . 0.9400 ?
C49 C50 . 1.380(7) ?
C49 C52 . 1.503(7) ?
C50 C51 . 1.386(7) ?
C50 H50 . 0.9400 ?
C51 H51 . 0.9400 ?
C52 H52A . 0.9700 ?
C52 H52B . 0.9700 ?
C52 H52C . 0.9700 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
P1 Au1 Au2 P2 . . . . -98.27(5) ?
S1 Au1 Au2 P2 . . . . 80.05(5) ?
P1 Au1 Au2 S2 . . . . 79.36(6) ?
S1 Au1 Au2 S2 . . . . -102.32(5) ?
Au2 Au1 S1 C1 . . . . -137.47(18) ?
Au1 Au2 S2 C27 . . . . -130.07(18) ?
Au2 Au1 P1 C13 . . . . -94.31(19) ?
Au2 Au1 P1 C6 . . . . 27.1(2) ?
Au2 Au1 P1 C20 . . . . 145.85(18) ?
Au1 Au2 P2 C32 . . . . -114.68(19) ?
Au1 Au2 P2 C46 . . . . 125.42(17) ?
Au1 Au2 P2 C39 . . . . 6.5(2) ?
C2 N1 C1 O1 . . . . 177.7(5) ?
C2 N1 C1 S1 . . . . -2.2(8) ?
C5 O1 C1 N1 . . . . 0.8(7) ?
C5 O1 C1 S1 . . . . -179.2(4) ?
Au1 S1 C1 N1 . . . . 168.1(5) ?
Au1 S1 C1 O1 . . . . -11.9(4) ?
C1 N1 C2 C3 . . . . 98.3(7) ?
C1 N1 C2 C4 . . . . -139.0(6) ?
C13 P1 C6 C7 . . . . -126.4(4) ?
C20 P1 C6 C7 . . . . -14.4(5) ?
Au1 P1 C6 C7 . . . . 107.2(4) ?
C13 P1 C6 C11 . . . . 61.8(5) ?
C20 P1 C6 C11 . . . . 173.8(5) ?
Au1 P1 C6 C11 . . . . -64.6(5) ?
C11 C6 C7 C8 . . . . -1.0(8) ?
P1 C6 C7 C8 . . . . -172.7(4) ?
C6 C7 C8 C9 . . . . 1.1(9) ?
C7 C8 C9 C10 . . . . -1.2(10) ?
C7 C8 C9 C12 . . . . 178.0(6) ?
C8 C9 C10 C11 . . . . 1.2(11) ?
C12 C9 C10 C11 . . . . -177.9(7) ?
C9 C10 C11 C6 . . . . -1.1(10) ?
C7 C6 C11 C10 . . . . 1.0(9) ?
P1 C6 C11 C10 . . . . 173.0(5) ?
C6 P1 C13 C18 . . . . -149.1(4) ?
C20 P1 C13 C18 . . . . 99.0(5) ?
Au1 P1 C13 C18 . . . . -23.4(5) ?
C6 P1 C13 C14 . . . . 34.5(5) ?
C20 P1 C13 C14 . . . . -77.4(5) ?
Au1 P1 C13 C14 . . . . 160.2(4) ?
C18 C13 C14 C15 . . . . -1.9(9) ?
P1 C13 C14 C15 . . . . 174.5(5) ?
C13 C14 C15 C16 . . . . 0.8(10) ?
C14 C15 C16 C17 . . . . 1.5(10) ?
C14 C15 C16 C19 . . . . 178.6(6) ?
C15 C16 C17 C18 . . . . -2.8(10) ?
C19 C16 C17 C18 . . . . -179.8(7) ?
C14 C13 C18 C17 . . . . 0.7(9) ?
P1 C13 C18 C17 . . . . -175.9(5) ?
C16 C17 C18 C13 . . . . 1.6(11) ?
C13 P1 C20 C21 . . . . -142.6(5) ?
C6 P1 C20 C21 . . . . 105.7(5) ?
Au1 P1 C20 C21 . . . . -17.6(5) ?
C13 P1 C20 C25 . . . . 39.5(5) ?
C6 P1 C20 C25 . . . . -72.2(5) ?
Au1 P1 C20 C25 . . . . 164.4(4) ?
C25 C20 C21 C22 . . . . -1.1(9) ?
P1 C20 C21 C22 . . . . -179.2(5) ?
C20 C21 C22 C23 . . . . -0.2(10) ?
C21 C22 C23 C24 . . . . 1.4(10) ?
C21 C22 C23 C26 . . . . -179.7(6) ?
C22 C23 C24 C25 . . . . -1.4(10) ?
C26 C23 C24 C25 . . . . 179.7(6) ?
C23 C24 C25 C20 . . . . 0.2(10) ?
C21 C20 C25 C24 . . . . 1.1(9) ?
P1 C20 C25 C24 . . . . 179.1(5) ?
C28 N2 C27 O2 . . . . 179.8(6) ?
C28 N2 C27 S2 . . . . -1.2(9) ?
C31 O2 C27 N2 . . . . -1.2(8) ?
C31 O2 C27 S2 . . . . 179.6(4) ?
Au2 S2 C27 N2 . . . . 160.8(5) ?
Au2 S2 C27 O2 . . . . -20.1(4) ?
C27 N2 C28 C29 . . . . -110.8(8) ?
C27 N2 C28 C30 . . . . 130.4(6) ?
C46 P2 C32 C37 . . . . 169.9(5) ?
C39 P2 C32 C37 . . . . -79.1(5) ?
Au2 P2 C32 C37 . . . . 47.1(5) ?
C46 P2 C32 C33 . . . . -12.9(5) ?
C39 P2 C32 C33 . . . . 98.2(5) ?
Au2 P2 C32 C33 . . . . -135.7(4) ?
C37 C32 C33 C34 . . . . 1.1(8) ?
P2 C32 C33 C34 . . . . -176.1(4) ?
C32 C33 C34 C35 . . . . 1.4(9) ?
C33 C34 C35 C36 . . . . -3.0(9) ?
C33 C34 C35 C38 . . . . 176.3(5) ?
C34 C35 C36 C37 . . . . 2.2(9) ?
C38 C35 C36 C37 . . . . -177.1(6) ?
C35 C36 C37 C32 . . . . 0.3(10) ?
C33 C32 C37 C36 . . . . -2.0(9) ?
P2 C32 C37 C36 . . . . 175.4(5) ?
C32 P2 C39 C44 . . . . -170.2(4) ?
C46 P2 C39 C44 . . . . -58.8(5) ?
Au2 P2 C39 C44 . . . . 63.2(5) ?
C32 P2 C39 C40 . . . . 11.2(5) ?
C46 P2 C39 C40 . . . . 122.6(5) ?
Au2 P2 C39 C40 . . . . -115.4(4) ?
C44 C39 C40 C41 . . . . -2.0(8) ?
P2 C39 C40 C41 . . . . 176.6(5) ?
C39 C40 C41 C42 . . . . 1.3(9) ?
C40 C41 C42 C43 . . . . -0.2(9) ?
C40 C41 C42 C45 . . . . 179.2(6) ?
C41 C42 C43 C44 . . . . 0.0(9) ?
C45 C42 C43 C44 . . . . -179.4(6) ?
C42 C43 C44 C39 . . . . -0.8(9) ?
C40 C39 C44 C43 . . . . 1.8(8) ?
P2 C39 C44 C43 . . . . -176.9(4) ?
C32 P2 C46 C51 . . . . -98.7(4) ?
C39 P2 C46 C51 . . . . 150.6(4) ?
Au2 P2 C46 C51 . . . . 26.5(4) ?
C32 P2 C46 C47 . . . . 78.6(5) ?
C39 P2 C46 C47 . . . . -32.1(5) ?
Au2 P2 C46 C47 . . . . -156.2(4) ?
C51 C46 C47 C48 . . . . -1.0(8) ?
P2 C46 C47 C48 . . . . -178.3(4) ?
C46 C47 C48 C49 . . . . 2.7(9) ?
C47 C48 C49 C50 . . . . -2.3(8) ?
C47 C48 C49 C52 . . . . -179.5(5) ?
C48 C49 C50 C51 . . . . 0.3(8) ?
C52 C49 C50 C51 . . . . 177.5(5) ?
C47 C46 C51 C50 . . . . -1.0(7) ?
P2 C46 C51 C50 . . . . 176.4(4) ?
C49 C50 C51 C46 . . . . 1.3(8) ?
