#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:07:24 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193794 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/18/7041897.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_7041897
loop_
_publ_author_name
'Suzuki, Shuichi'
'Kira, Sayaka'
'Kozaki, Masatoshi'
'Yamamura, Masaki'
'Hasegawa, Toru'
'Nabeshima, Tatsuya'
'Okada, Keiji'
_publ_section_title
;
 An efficient synthetic method for organometallic radicals: structures and
 properties of gold(i)-(nitronyl nitroxide)-2-ide complexes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2653
_journal_page_last               2659
_journal_paper_doi               10.1039/c6dt04685a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C26.5 H24 Au Cl3 N2 O2 P S3'
_chemical_formula_sum            'C26.5 H24 Au Cl3 N2 O2 P S3'
_chemical_formula_weight         832.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-09-21 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.724(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   17.420(8)
_cell_length_b                   14.491(6)
_cell_length_c                   23.514(10)
_cell_measurement_reflns_used    6467
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      4.11
_cell_volume                     5812(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29111
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         4.111
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.656
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3248.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.900
_refine_diff_density_min         -1.890
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.298
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6591
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1439
_reflns_number_gt                5338
_reflns_number_total             6591
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c6dt04685a2.cif
_cod_data_source_block           NN-Au-TSTA
_cod_depositor_comments
'Adding full bibliography for 7041894--7041898.cif.'
_cod_database_code               7041897
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Au1 Au 0.246770(10) 0.18627(2) 0.145320(10) 0.03400(9) Uani 1 8 d .
Cl1 Cl -0.11612(18) 0.0520(2) -0.01392(13) 0.0871(10) Uani 1 8 d .
Cl2 Cl -0.2568(2) 0.1281(2) 0.01260(15) 0.1026(12) Uani 1 8 d .
Cl3 Cl 0.5763(3) 0.1784(4) 0.2409(3) 0.157(2) Uani 1 8 d .
S1 S 0.03699(14) 0.03538(14) 0.15536(11) 0.0604(7) Uani 1 8 d .
S2 S 0.10480(14) 0.40732(14) 0.19080(11) 0.0569(6) Uani 1 8 d .
S3 S 0.28374(19) 0.1429(3) 0.33088(13) 0.0956(11) Uani 1 8 d .
P1 P 0.16372(11) 0.19192(12) 0.20811(8) 0.0342(5) Uani 1 8 d .
O1 O 0.3818(5) 0.0424(4) 0.1123(4) 0.087(3) Uani 1 8 d .
O2 O 0.3058(4) 0.3371(4) 0.0570(3) 0.067(2) Uani 1 8 d .
N1 N 0.3776(4) 0.1222(5) 0.0876(3) 0.054(2) Uani 1 8 d .
N2 N 0.3433(4) 0.2599(4) 0.0624(3) 0.0457(19) Uani 1 8 d .
C1 C 0.3273(4) 0.1878(4) 0.0923(3) 0.0353(18) Uani 1 8 d .
C2 C 0.4188(4) 0.2498(5) 0.0406(3) 0.043(2) Uani 1 8 d .
C3 C 0.4275(5) 0.1443(6) 0.0447(4) 0.049(2) Uani 1 8 d .
C4 C 0.4804(6) 0.3053(7) 0.0847(5) 0.078(4) Uani 1 8 d .
C5 C 0.4127(7) 0.2916(8) -0.0196(5) 0.074(3) Uani 1 8 d .
C6 C 0.5123(5) 0.1100(8) 0.0670(5) 0.082(4) Uani 1 8 d .
C7 C 0.3895(6) 0.0925(7) -0.0121(5) 0.071(3) Uani 1 8 d .
C8 C 0.1556(5) 0.0869(5) 0.2478(3) 0.045(2) Uani 1 8 d .
C9 C 0.0996(5) 0.0188(6) 0.2227(4) 0.057(3) Uani 1 8 d .
C10 C 0.0991(7) -0.0645(6) 0.2499(5) 0.073(3) Uani 1 8 d .
C11 C 0.1495(8) -0.0841(8) 0.2995(7) 0.093(5) Uani 1 8 d .
C12 C 0.2041(7) -0.0177(8) 0.3272(5) 0.085(4) Uani 1 8 d .
C13 C 0.2075(5) 0.0683(7) 0.3004(4) 0.062(3) Uani 1 8 d .
C14 C 0.0650(4) 0.2223(4) 0.1778(3) 0.0331(17) Uani 1 8 d .
C15 C 0.0396(4) 0.3139(5) 0.1703(4) 0.040(2) Uani 1 8 d .
C16 C -0.0350(5) 0.3373(6) 0.1413(4) 0.053(2) Uani 1 8 d .
C17 C -0.0861(5) 0.2674(7) 0.1198(4) 0.061(3) Uani 1 8 d .
C18 C -0.0660(5) 0.1745(6) 0.1265(4) 0.055(3) Uani 1 8 d .
C19 C 0.0101(4) 0.1525(5) 0.1555(4) 0.045(2) Uani 1 8 d .
C20 C 0.1942(4) 0.2780(6) 0.2631(3) 0.043(2) Uani 1 8 d .
C21 C 0.2476(5) 0.2559(7) 0.3141(4) 0.060(3) Uani 1 8 d .
C22 C 0.2786(6) 0.3262(9) 0.3531(4) 0.073(4) Uani 1 8 d .
C23 C 0.2543(7) 0.4155(10) 0.3398(5) 0.084(4) Uani 1 8 d .
C24 C 0.2009(6) 0.4383(6) 0.2937(4) 0.061(3) Uani 1 8 d .
C25 C 0.1698(4) 0.3696(5) 0.2538(3) 0.045(2) Uani 1 8 d .
C26 C -0.2098(7) 0.0276(7) -0.0015(5) 0.081(4) Uani 1 8 d .
C27 C 0.500000(10) 0.1125(11) 0.250000(10) 0.120(8) Uani 1 4 d .
H1 H 0.48993 0.27545 0.12194 0.0946 Uiso 1 8 calc R
H2 H 0.46036 0.36625 0.0883 0.0945 Uiso 1 8 calc R
H3 H 0.52856 0.30924 0.07097 0.0946 Uiso 1 8 calc R
H4 H 0.4094 0.35764 -0.01836 0.0907 Uiso 1 8 calc R
H5 H 0.4532 0.27412 -0.03978 0.0906 Uiso 1 8 calc R
H6 H 0.36347 0.26688 -0.03959 0.0908 Uiso 1 8 calc R
H7 H 0.53317 0.13939 0.10348 0.1032 Uiso 1 8 calc R
H8 H 0.54436 0.12492 0.0396 0.1031 Uiso 1 8 calc R
H9 H 0.51201 0.0443 0.07247 0.1032 Uiso 1 8 calc R
H10 H 0.41494 0.1122 -0.04259 0.0881 Uiso 1 8 calc R
H11 H 0.39656 0.02718 -0.00637 0.0882 Uiso 1 8 calc R
H12 H 0.33454 0.1062 -0.02261 0.0881 Uiso 1 8 calc R
H13 H 0.06698 -0.11256 0.23298 0.0941 Uiso 1 8 calc R
H14 H 0.14936 -0.14102 0.31772 0.1223 Uiso 1 8 calc R
H15 H 0.23774 -0.02904 0.36259 0.1077 Uiso 1 8 calc R
H16 H -0.05202 0.39826 0.1381 0.0643 Uiso 1 8 calc R
H17 H -0.13587 0.28276 0.09927 0.0737 Uiso 1 8 calc R
H18 H -0.1019 0.12837 0.11232 0.0668 Uiso 1 8 calc R
H19 H 0.31547 0.31287 0.38664 0.0862 Uiso 1 8 calc R
H20 H 0.2771 0.46216 0.36481 0.1034 Uiso 1 8 calc R
H21 H 0.18243 0.49851 0.28787 0.0746 Uiso 1 8 calc R
H22 H -0.24268 0.00155 -0.0361 0.0988 Uiso 1 8 calc R
H23 H -0.20877 -0.0141 0.03088 0.0988 Uiso 1 8 calc R
H24 H 0.51623 0.07383 0.28401 0.1564 Uiso 1 8 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
P1 Au1 C1 175.79(19) yes . .
C9 S1 C19 104.3(4) yes . .
C15 S2 C25 105.0(4) yes . .
C13 S3 C21 105.9(4) yes . .
Au1 P1 C8 115.7(3) yes . .
Au1 P1 C14 116.2(3) yes . .
Au1 P1 C20 111.0(3) yes . .
C8 P1 C14 104.2(3) yes . .
C8 P1 C20 104.9(4) yes . .
C14 P1 C20 103.7(3) yes . .
O1 N1 C1 126.2(8) yes . .
O1 N1 C3 120.5(7) yes . .
C1 N1 C3 113.0(7) yes . .
O2 N2 C1 125.7(7) yes . .
O2 N2 C2 120.5(6) yes . .
C1 N2 C2 113.3(6) yes . .
Au1 C1 N1 126.3(6) yes . .
Au1 C1 N2 125.1(5) yes . .
N1 C1 N2 108.2(7) yes . .
N2 C2 C3 99.0(6) yes . .
N2 C2 C4 104.7(7) yes . .
N2 C2 C5 112.1(7) yes . .
C3 C2 C4 115.3(6) yes . .
C3 C2 C5 116.2(7) yes . .
C4 C2 C5 108.7(8) yes . .
N1 C3 C2 101.0(6) yes . .
N1 C3 C6 110.4(7) yes . .
N1 C3 C7 105.8(7) yes . .
C2 C3 C6 114.6(7) yes . .
C2 C3 C7 114.0(7) yes . .
C6 C3 C7 110.2(8) yes . .
P1 C8 C9 119.2(6) yes . .
P1 C8 C13 120.9(6) yes . .
C9 C8 C13 119.7(8) yes . .
S1 C9 C8 121.8(6) yes . .
S1 C9 C10 118.9(7) yes . .
C8 C9 C10 119.1(8) yes . .
C9 C10 C11 121.9(10) yes . .
C10 C11 C12 121.2(11) yes . .
C11 C12 C13 118.8(10) yes . .
S3 C13 C8 122.9(7) yes . .
S3 C13 C12 117.5(7) yes . .
C8 C13 C12 119.2(8) yes . .
P1 C14 C15 122.7(5) yes . .
P1 C14 C19 119.7(5) yes . .
C15 C14 C19 117.3(6) yes . .
S2 C15 C14 121.5(5) yes . .
S2 C15 C16 115.8(6) yes . .
C14 C15 C16 122.4(7) yes . .
C15 C16 C17 118.3(8) yes . .
C16 C17 C18 122.8(7) yes . .
C17 C18 C19 117.9(7) yes . .
S1 C19 C14 122.0(5) yes . .
S1 C19 C18 116.4(6) yes . .
C14 C19 C18 121.2(7) yes . .
P1 C20 C21 120.4(7) yes . .
P1 C20 C25 120.7(5) yes . .
C21 C20 C25 118.8(7) yes . .
S3 C21 C20 123.3(7) yes . .
S3 C21 C22 116.9(7) yes . .
C20 C21 C22 119.7(9) yes . .
C21 C22 C23 118.3(9) yes . .
C22 C23 C24 123.7(11) yes . .
C23 C24 C25 119.0(10) yes . .
S2 C25 C20 123.4(6) yes . .
S2 C25 C24 116.0(6) yes . .
C20 C25 C24 120.4(7) yes . .
Cl1 C26 Cl2 110.7(6) yes . .
Cl3 C27 Cl3 110.9(9) yes . 2_655
C2 C4 H1 110.025 no . .
C2 C4 H2 108.691 no . .
C2 C4 H3 109.792 no . .
H1 C4 H2 109.439 no . .
H1 C4 H3 109.437 no . .
H2 C4 H3 109.441 no . .
C2 C5 H4 111.185 no . .
C2 C5 H5 115.824 no . .
C2 C5 H6 101.112 no . .
H4 C5 H5 109.439 no . .
H4 C5 H6 109.445 no . .
H5 C5 H6 109.445 no . .
C3 C6 H7 108.793 no . .
C3 C6 H8 110.214 no . .
C3 C6 H9 109.487 no . .
H7 C6 H8 109.445 no . .
H7 C6 H9 109.446 no . .
H8 C6 H9 109.439 no . .
C3 C7 H10 108.497 no . .
C3 C7 H11 109.591 no . .
C3 C7 H12 110.402 no . .
H10 C7 H11 109.431 no . .
H10 C7 H12 109.455 no . .
H11 C7 H12 109.446 no . .
C9 C10 H13 121.456 no . .
C11 C10 H13 116.402 no . .
C10 C11 H14 121.675 no . .
C12 C11 H14 117.152 no . .
C11 C12 H15 122.293 no . .
C13 C12 H15 118.857 no . .
C15 C16 H16 121.642 no . .
C17 C16 H16 119.912 no . .
C16 C17 H17 118.689 no . .
C18 C17 H17 118.462 no . .
C17 C18 H18 121.345 no . .
C19 C18 H18 120.792 no . .
C21 C22 H19 120.740 no . .
C23 C22 H19 120.974 no . .
C22 C23 H20 117.880 no . .
C24 C23 H20 118.441 no . .
C23 C24 H21 121.364 no . .
C25 C24 H21 119.590 no . .
Cl1 C26 H22 110.522 no . .
Cl1 C26 H23 112.756 no . .
Cl2 C26 H22 105.450 no . .
Cl2 C26 H23 107.855 no . .
H22 C26 H23 109.267 no . .
Cl3 C27 H24 109.098 no . .
Cl3 C27 H24 109.103 no . 2_655
Cl3 C27 H24 109.103 no 2_655 .
Cl3 C27 H24 109.098 no 2_655 2_655
H24 C27 H24 109.507 no . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Au1 P1 2.269(2) yes .
Au1 C1 2.058(8) yes .
Cl1 C26 1.752(13) yes .
Cl2 C26 1.736(11) yes .
Cl3 C27 1.686(10) yes .
S1 C9 1.747(9) yes .
S1 C19 1.761(8) yes .
S2 C15 1.769(7) yes .
S2 C25 1.759(8) yes .
S3 C13 1.750(9) yes .
S3 C21 1.769(11) yes .
P1 C8 1.806(8) yes .
P1 C14 1.778(7) yes .
P1 C20 1.798(8) yes .
O1 N1 1.289(9) yes .
O2 N2 1.290(9) yes .
N1 C1 1.311(10) yes .
N1 C3 1.494(12) yes .
N2 C1 1.319(10) yes .
N2 C2 1.512(10) yes .
C2 C3 1.537(11) yes .
C2 C4 1.556(12) yes .
C2 C5 1.525(13) yes .
C3 C6 1.546(12) yes .
C3 C7 1.558(13) yes .
C8 C9 1.428(11) yes .
C8 C13 1.401(11) yes .
C9 C10 1.367(13) yes .
C10 C11 1.341(17) yes .
C11 C12 1.414(17) yes .
C12 C13 1.404(15) yes .
C14 C15 1.399(9) yes .
C14 C19 1.417(10) yes .
C15 C16 1.382(11) yes .
C16 C17 1.375(13) yes .
C17 C18 1.391(14) yes .
C18 C19 1.400(11) yes .
C20 C21 1.397(10) yes .
C20 C25 1.397(11) yes .
C21 C22 1.404(15) yes .
C22 C23 1.378(19) yes .
C23 C24 1.320(14) yes .
C24 C25 1.399(12) yes .
C4 H1 0.960 no .
C4 H2 0.960 no .
C4 H3 0.960 no .
C5 H4 0.960 no .
C5 H5 0.960 no .
C5 H6 0.960 no .
C6 H7 0.960 no .
C6 H8 0.960 no .
C6 H9 0.960 no .
C7 H10 0.960 no .
C7 H11 0.960 no .
C7 H12 0.960 no .
C10 H13 0.930 no .
C11 H14 0.930 no .
C12 H15 0.930 no .
C16 H16 0.930 no .
C17 H17 0.930 no .
C18 H18 0.930 no .
C22 H19 0.930 no .
C23 H20 0.930 no .
C24 H21 0.930 no .
C26 H22 0.970 no .
C26 H23 0.970 no .
C27 H24 0.970 no .
C27 H24 0.970 no 2_655
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Au1 O1 3.350(8) no .
Au1 O2 3.320(7) no .
S1 P1 3.232(3) no .
S2 P1 3.285(3) no .
S3 P1 3.280(3) no .
O1 N2 3.381(9) no .
O1 C2 3.566(11) no .
O1 C6 2.870(14) no .
O1 C7 3.042(14) no .
O2 N1 3.378(9) no .
O2 C3 3.554(11) no .
O2 C4 3.013(13) no .
O2 C5 2.917(15) no .
N1 C4 3.209(12) no .
N2 C7 3.190(13) no .
C1 C4 3.199(13) no .
C1 C6 3.576(13) no .
C1 C7 3.192(14) no .
C4 C6 2.930(15) no .
C5 C6 3.557(15) no .
C5 C7 2.924(15) no .
C8 C11 2.771(15) no .
C8 C19 3.130(10) no .
C8 C21 3.159(12) no .
C9 C12 2.795(13) no .
C9 C14 3.149(10) no .
C10 C13 2.787(13) no .
C13 C20 3.158(13) no .
C14 C17 2.784(10) no .
C14 C25 3.124(10) no .
C15 C18 2.785(11) no .
C15 C20 3.146(10) no .
C16 C19 2.792(12) no .
C20 C23 2.748(15) no .
C21 C24 2.779(14) no .
C22 C25 2.765(12) no .
Cl2 Cl2 3.597(5) no 7_455
Cl3 S3 3.275(7) no 2_655
S3 Cl3 3.275(7) no 2_655
O1 C16 3.317(11) no 5_545
O1 C23 3.370(15) no 6_545
O1 C24 3.246(13) no 6_545
O2 C7 3.504(12) no 7_555
O2 C11 3.497(16) no 6_555
O2 C12 3.473(14) no 6_555
O2 C26 3.072(12) no 5_555
C7 O2 3.504(12) no 7_555
C8 C24 3.582(13) no 6_545
C9 C23 3.522(16) no 6_545
C10 C10 3.453(16) no 2_555
C11 O2 3.497(16) no 6_545
C12 O2 3.473(14) no 6_545
C12 C25 3.580(15) no 6_545
C13 C24 3.525(14) no 6_545
C16 O1 3.317(11) no 5_455
C17 C21 3.483(13) no 2_555
C21 C17 3.483(13) no 2_555
C23 O1 3.370(15) no 6_555
C23 C9 3.522(16) no 6_555
C24 O1 3.246(13) no 6_555
C24 C8 3.582(13) no 6_555
C24 C13 3.525(14) no 6_555
C25 C12 3.580(15) no 6_555
C26 O2 3.072(12) no 5_445
S1 H13 2.7951 no .
S1 H18 2.7747 no .
S2 H16 2.7640 no .
S2 H21 2.7442 no .
S3 H15 2.7660 no .
S3 H19 2.7921 no .
O1 H7 3.0316 no .
O1 H9 2.6236 no .
O1 H11 2.8616 no .
O1 H12 3.2449 no .
O2 H1 3.3800 no .
O2 H2 2.6758 no .
O2 H4 2.7894 no .
O2 H6 2.8510 no .
N1 H1 2.9616 no .
N1 H7 2.6717 no .
N1 H8 3.3246 no .
N1 H9 2.6883 no .
N1 H10 3.2606 no .
N1 H11 2.6814 no .
N1 H12 2.5584 no .
N2 H1 2.6606 no .
N2 H2 2.5298 no .
N2 H3 3.2714 no .
N2 H4 2.7985 no .
N2 H5 3.3695 no .
N2 H6 2.4963 no .
N2 H12 2.9760 no .
C1 H1 3.0526 no .
C1 H2 3.4863 no .
C1 H6 3.4819 no .
C1 H12 2.9758 no .
C2 H7 2.7415 no .
C2 H8 2.8427 no .
C2 H9 3.4012 no .
C2 H10 2.7847 no .
C2 H11 3.4060 no .
C2 H12 2.7938 no .
C3 H1 2.6999 no .
C3 H2 3.3889 no .
C3 H3 2.9586 no .
C3 H4 3.4159 no .
C3 H5 2.8374 no .
C3 H6 2.7260 no .
C4 H4 2.6002 no .
C4 H5 2.9041 no .
C4 H6 3.2530 no .
C4 H7 2.5795 no .
C4 H8 3.1110 no .
C5 H1 3.3348 no .
C5 H2 2.7279 no .
C5 H3 2.6316 no .
C5 H8 3.4249 no .
C5 H10 2.6568 no .
C5 H12 3.0063 no .
C6 H1 2.7883 no .
C6 H3 2.9015 no .
C6 H5 3.4609 no .
C6 H10 2.7832 no .
C6 H11 2.6587 no .
C6 H12 3.3738 no .
C7 H5 2.9796 no .
C7 H6 2.6254 no .
C7 H7 3.3682 no .
C7 H8 2.7644 no .
C7 H9 2.6962 no .
C8 H13 3.2615 no .
C8 H15 3.2542 no .
C9 H14 3.2122 no .
C10 H15 3.2436 no .
C12 H13 3.2174 no .
C13 H14 3.2503 no .
C14 H16 3.2793 no .
C14 H18 3.2946 no .
C15 H17 3.2035 no .
C16 H18 3.2657 no .
C18 H16 3.2585 no .
C19 H17 3.2272 no .
C20 H19 3.2650 no .
C20 H21 3.2619 no .
C21 H20 3.2211 no .
C22 H21 3.2176 no .
C24 H19 3.2084 no .
C25 H20 3.1821 no .
H1 H4 3.5198 no .
H1 H7 2.1855 no .
H1 H8 3.1863 no .
H1 H9 3.5921 no .
H2 H4 2.4878 no .
H2 H5 3.2735 no .
H2 H6 3.4501 no .
H2 H7 3.5157 no .
H3 H4 2.7278 no .
H3 H5 2.7157 no .
H3 H6 3.5167 no .
H3 H7 2.5738 no .
H3 H8 2.7994 no .
H5 H8 3.0783 no .
H5 H10 2.4365 no .
H5 H12 3.2705 no .
H6 H10 2.4205 no .
H6 H11 3.5812 no .
H6 H12 2.4325 no .
H7 H11 3.5329 no .
H8 H10 2.6610 no .
H8 H11 2.9449 no .
H9 H10 3.0476 no .
H9 H11 2.4551 no .
H9 H12 3.5428 no .
H13 H14 2.2445 no .
H14 H15 2.3359 no .
H16 H17 2.2862 no .
H17 H18 2.3187 no .
H19 H20 2.2916 no .
H20 H21 2.2489 no .
Au1 H6 2.8964 no 7_555
Au1 H14 3.1071 no 6_555
Au1 H20 3.2767 no 6_545
Au1 H21 3.2565 no 6_545
Cl1 H3 2.9998 no 7_555
Cl1 H4 2.8572 no 5_445
Cl1 H18 3.1301 no .
Cl1 H19 3.0964 no 8_454
Cl1 H20 3.0786 no 8_454
Cl2 H11 3.2969 no 3_555
Cl2 H17 3.4448 no .
Cl2 H17 3.1755 no 7_455
Cl2 H18 3.1950 no .
Cl2 H19 3.5501 no 8_454
Cl3 H1 3.2169 no .
Cl3 H7 3.2143 no .
Cl3 H13 3.0368 no 5_555
Cl3 H14 3.2860 no 5_555
Cl3 H21 3.2570 no 5_545
S1 H2 3.0692 no 5_445
S1 H20 3.5303 no 6_545
S2 H9 3.5309 no 5_455
S2 H10 3.4433 no 7_555
S2 H15 3.3689 no 6_555
S2 H24 3.3355 no 6_555
S3 H7 3.2491 no 2_655
O1 H16 2.4037 no 5_545
O1 H20 3.1484 no 6_545
O1 H21 2.8703 no 6_545
O1 H22 2.7792 no 3_555
O1 H24 2.7476 no 2_655
O2 H6 3.2630 no 7_555
O2 H12 2.5504 no 7_555
O2 H14 2.9076 no 6_555
O2 H15 2.9149 no 6_555
O2 H22 3.2297 no 5_555
O2 H23 2.2419 no 5_555
N1 H16 3.5855 no 5_545
N1 H22 3.0082 no 3_555
N1 H24 3.2796 no 2_655
N2 H6 3.5536 no 7_555
N2 H14 3.1424 no 6_555
N2 H23 3.4396 no 5_555
C1 H6 3.3678 no 7_555
C1 H14 3.2317 no 6_555
C1 H22 3.2649 no 3_555
C4 H19 3.4838 no 2_655
C6 H10 3.5492 no 3_655
C6 H11 3.0701 no 3_655
C7 H8 3.4602 no 3_655
C7 H9 3.1429 no 3_655
C7 H22 3.2954 no 3_555
C7 H23 3.2913 no 3_555
C8 H20 3.5930 no 6_545
C8 H21 3.3563 no 6_545
C9 H20 3.3650 no 6_545
C10 H13 3.0804 no 2_555
C12 H18 3.2721 no 2_555
C12 H23 3.3225 no 2_555
C13 H18 3.1449 no 2_555
C13 H21 3.2592 no 6_545
C14 H5 3.1966 no 7_555
C15 H5 3.3503 no 7_555
C15 H10 3.4296 no 7_555
C16 H5 3.4232 no 7_555
C16 H9 3.5816 no 5_455
C16 H10 3.5029 no 7_555
C17 H5 3.3219 no 7_555
C18 H5 3.1934 no 7_555
C19 H5 3.1070 no 7_555
C20 H17 3.5842 no 2_555
C21 H17 3.1143 no 2_555
C22 H3 3.4774 no 2_655
C22 H17 2.9938 no 2_555
C23 H17 3.3476 no 2_555
C23 H22 3.1457 no 8_555
C24 H16 3.3648 no 2_555
C26 H4 3.2969 no 5_445
C26 H11 3.3897 no 3_555
C26 H12 3.0499 no 3_555
C26 H15 3.4974 no 2_555
C26 H18 3.2851 no .
C26 H19 3.5948 no 8_454
C26 H20 3.1077 no 8_454
C27 H21 3.5311 no 5_545
C27 H21 3.5311 no 6_545
H1 Cl3 3.2169 no .
H1 H13 3.1350 no 5_555
H1 H14 3.2810 no 6_555
H1 H19 3.4791 no 2_655
H2 S1 3.0692 no 5_555
H2 H13 3.5426 no 5_555
H2 H14 3.2038 no 6_555
H2 H23 3.4486 no 5_555
H3 Cl1 2.9998 no 7_555
H3 C22 3.4774 no 2_655
H3 H19 2.6977 no 2_655
H4 Cl1 2.8572 no 5_555
H4 C26 3.2969 no 5_555
H4 H22 3.3305 no 5_555
H4 H23 3.1625 no 5_555
H5 C14 3.1966 no 7_555
H5 C15 3.3503 no 7_555
H5 C16 3.4232 no 7_555
H5 C17 3.3219 no 7_555
H5 C18 3.1934 no 7_555
H5 C19 3.1070 no 7_555
H6 Au1 2.8964 no 7_555
H6 O2 3.2630 no 7_555
H6 N2 3.5536 no 7_555
H6 C1 3.3678 no 7_555
H7 Cl3 3.2143 no .
H7 S3 3.2491 no 2_655
H7 H24 3.0931 no 2_655
H8 C7 3.4602 no 3_655
H8 H9 3.5875 no 3_655
H8 H10 3.5064 no 3_655
H8 H11 2.6182 no 3_655
H9 S2 3.5309 no 5_545
H9 C7 3.1429 no 3_655
H9 C16 3.5816 no 5_545
H9 H8 3.5875 no 3_655
H9 H9 3.5860 no 3_655
H9 H10 2.7604 no 3_655
H9 H11 2.6517 no 3_655
H9 H16 2.9672 no 5_545
H9 H24 3.5339 no 2_655
H10 S2 3.4433 no 7_555
H10 C6 3.5492 no 3_655
H10 C15 3.4296 no 7_555
H10 C16 3.5029 no 7_555
H10 H8 3.5064 no 3_655
H10 H9 2.7604 no 3_655
H10 H16 3.5984 no 7_555
H11 Cl2 3.2969 no 3_555
H11 C6 3.0701 no 3_655
H11 C26 3.3897 no 3_555
H11 H8 2.6182 no 3_655
H11 H9 2.6517 no 3_655
H11 H22 3.0731 no 3_555
H11 H23 3.2098 no 3_555
H12 O2 2.5504 no 7_555
H12 C26 3.0499 no 3_555
H12 H15 3.0872 no 4_554
H12 H22 2.7933 no 3_555
H12 H23 2.5389 no 3_555
H13 Cl3 3.0368 no 5_445
H13 C10 3.0804 no 2_555
H13 H1 3.1350 no 5_445
H13 H2 3.5426 no 5_445
H13 H13 2.6163 no 2_555
H14 Au1 3.1071 no 6_545
H14 Cl3 3.2860 no 5_445
H14 O2 2.9076 no 6_545
H14 N2 3.1424 no 6_545
H14 C1 3.2317 no 6_545
H14 H1 3.2810 no 6_545
H14 H2 3.2038 no 6_545
H15 S2 3.3689 no 6_545
H15 O2 2.9149 no 6_545
H15 C26 3.4974 no 2_555
H15 H12 3.0872 no 4_555
H15 H18 3.4232 no 2_555
H15 H23 2.6627 no 2_555
H16 O1 2.4037 no 5_455
H16 N1 3.5855 no 5_455
H16 C24 3.3648 no 2_555
H16 H9 2.9672 no 5_455
H16 H10 3.5984 no 7_555
H16 H21 3.4509 no 2_555
H16 H24 3.1229 no 6_555
H17 Cl2 3.4448 no .
H17 Cl2 3.1755 no 7_455
H17 C20 3.5842 no 2_555
H17 C21 3.1143 no 2_555
H17 C22 2.9938 no 2_555
H17 C23 3.3476 no 2_555
H17 H19 3.2418 no 2_555
H18 Cl1 3.1301 no .
H18 Cl2 3.1950 no .
H18 C12 3.2721 no 2_555
H18 C13 3.1449 no 2_555
H18 C26 3.2851 no .
H18 H15 3.4232 no 2_555
H18 H23 3.1538 no .
H19 Cl1 3.0964 no 8_555
H19 Cl2 3.5501 no 8_555
H19 C4 3.4838 no 2_655
H19 C26 3.5948 no 8_555
H19 H1 3.4791 no 2_655
H19 H3 2.6977 no 2_655
H19 H17 3.2418 no 2_555
H19 H22 3.5081 no 8_555
H20 Au1 3.2767 no 6_555
H20 Cl1 3.0786 no 8_555
H20 S1 3.5303 no 6_555
H20 O1 3.1484 no 6_555
H20 C8 3.5930 no 6_555
H20 C9 3.3650 no 6_555
H20 C26 3.1077 no 8_555
H20 H22 2.4800 no 8_555
H21 Au1 3.2565 no 6_555
H21 Cl3 3.2570 no 5_455
H21 O1 2.8703 no 6_555
H21 C8 3.3563 no 6_555
H21 C13 3.2592 no 6_555
H21 C27 3.5311 no 5_455
H21 H16 3.4509 no 2_555
H21 H24 3.0781 no 5_455
H22 O1 2.7792 no 3_555
H22 O2 3.2297 no 5_445
H22 N1 3.0082 no 3_555
H22 C1 3.2649 no 3_555
H22 C7 3.2954 no 3_555
H22 C23 3.1457 no 8_454
H22 H4 3.3305 no 5_445
H22 H11 3.0731 no 3_555
H22 H12 2.7933 no 3_555
H22 H19 3.5081 no 8_454
H22 H20 2.4800 no 8_454
H23 O2 2.2419 no 5_445
H23 N2 3.4396 no 5_445
H23 C7 3.2913 no 3_555
H23 C12 3.3225 no 2_555
H23 H2 3.4486 no 5_445
H23 H4 3.1625 no 5_445
H23 H11 3.2098 no 3_555
H23 H12 2.5389 no 3_555
H23 H15 2.6627 no 2_555
H23 H18 3.1538 no .
H24 S2 3.3355 no 6_545
H24 O1 2.7476 no 2_655
H24 N1 3.2796 no 2_655
H24 H7 3.0931 no 2_655
H24 H9 3.5339 no 2_655
H24 H16 3.1229 no 6_545
H24 H21 3.0781 no 5_545
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_publ_flag
C9 S1 C19 C14 41.3(7) no
C9 S1 C19 C18 -145.9(6) no
C19 S1 C9 C8 -39.2(8) no
C19 S1 C9 C10 146.1(7) no
C15 S2 C25 C20 34.0(7) no
C15 S2 C25 C24 -150.1(5) no
C25 S2 C15 C14 -35.7(7) no
C25 S2 C15 C16 150.8(6) no
C13 S3 C21 C20 -32.6(8) no
C13 S3 C21 C22 151.3(6) no
C21 S3 C13 C8 35.2(8) no
C21 S3 C13 C12 -151.5(6) no
Au1 P1 C8 C9 -87.7(6) no
Au1 P1 C8 C13 87.3(6) no
Au1 P1 C14 C15 -85.5(5) no
Au1 P1 C14 C19 89.0(5) no
Au1 P1 C20 C21 -87.7(6) no
Au1 P1 C20 C25 87.4(5) no
C8 P1 C14 C15 146.0(5) no
C8 P1 C14 C19 -39.4(6) no
C14 P1 C8 C9 41.1(6) no
C14 P1 C8 C13 -144.0(6) no
C8 P1 C20 C21 37.9(7) no
C8 P1 C20 C25 -147.0(6) no
C20 P1 C8 C9 149.7(5) no
C20 P1 C8 C13 -35.4(7) no
C14 P1 C20 C21 146.8(5) no
C14 P1 C20 C25 -38.1(6) no
C20 P1 C14 C15 36.6(6) no
C20 P1 C14 C19 -148.9(5) no
O1 N1 C1 Au1 5.2(11) no
O1 N1 C1 N2 177.9(6) no
O1 N1 C3 C2 -165.6(6) no
O1 N1 C3 C6 -43.9(9) no
O1 N1 C3 C7 75.4(8) no
C1 N1 C3 C2 19.9(7) no
C1 N1 C3 C6 141.6(6) no
C1 N1 C3 C7 -99.2(7) no
C3 N1 C1 Au1 179.4(5) no
C3 N1 C1 N2 -8.0(8) no
O2 N2 C1 Au1 -7.5(10) no
O2 N2 C1 N1 179.7(6) no
O2 N2 C2 C3 -167.9(6) no
O2 N2 C2 C4 72.9(7) no
O2 N2 C2 C5 -44.8(8) no
C1 N2 C2 C3 19.8(7) no
C1 N2 C2 C4 -99.4(6) no
C1 N2 C2 C5 142.9(6) no
C2 N2 C1 Au1 164.4(5) no
C2 N2 C1 N1 -8.4(8) no
N2 C2 C3 N1 -21.2(6) no
N2 C2 C3 C6 -140.0(6) no
N2 C2 C3 C7 91.7(7) no
C4 C2 C3 N1 89.8(8) no
C4 C2 C3 C6 -28.9(10) no
C4 C2 C3 C7 -157.3(7) no
C5 C2 C3 N1 -141.4(7) no
C5 C2 C3 C6 99.9(8) no
C5 C2 C3 C7 -28.4(10) no
P1 C8 C9 S1 -1.5(11) no
P1 C8 C9 C10 173.2(6) no
P1 C8 C13 S3 -0.9(12) no
P1 C8 C13 C12 -174.0(6) no
C9 C8 C13 S3 174.0(7) no
C9 C8 C13 C12 0.9(13) no
C13 C8 C9 S1 -176.4(7) no
C13 C8 C9 C10 -1.8(13) no
S1 C9 C10 C11 175.1(8) no
C8 C9 C10 C11 0.2(16) no
C9 C10 C11 C12 2(2) no
C10 C11 C12 C13 -3(2) no
C11 C12 C13 S3 -172.0(10) no
C11 C12 C13 C8 1.5(16) no
P1 C14 C15 S2 -0.0(10) no
P1 C14 C15 C16 173.1(5) no
P1 C14 C19 S1 -1.4(10) no
P1 C14 C19 C18 -173.9(5) no
C15 C14 C19 S1 173.4(6) no
C15 C14 C19 C18 0.9(11) no
C19 C14 C15 S2 -174.7(6) no
C19 C14 C15 C16 -1.6(12) no
S2 C15 C16 C17 174.4(6) no
C14 C15 C16 C17 0.9(13) no
C15 C16 C17 C18 0.5(14) no
C16 C17 C18 C19 -1.1(14) no
C17 C18 C19 S1 -172.6(7) no
C17 C18 C19 C14 0.3(13) no
P1 C20 C21 S3 -4.3(11) no
P1 C20 C21 C22 171.7(5) no
P1 C20 C25 S2 3.3(10) no
P1 C20 C25 C24 -172.5(5) no
C21 C20 C25 S2 178.4(7) no
C21 C20 C25 C24 2.7(12) no
C25 C20 C21 S3 -179.5(7) no
C25 C20 C21 C22 -3.5(12) no
S3 C21 C22 C23 177.0(7) no
C20 C21 C22 C23 0.7(14) no
C21 C22 C23 C24 3.1(18) no
C22 C23 C24 C25 -3.8(18) no
C23 C24 C25 S2 -175.2(9) no
C23 C24 C25 C20 0.9(14) no
