#------------------------------------------------------------------------------
#$Date: 2019-11-03 14:21:28 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221631 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/85/4128551.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_4128551
loop_
_publ_author_name
'Gunawardene, Praveen N.'
'Corrigan, John F.'
'Workentin, Mark S.'
_publ_section_title
;
 Golden Opportunity: A Clickable Azide-Functionalized
 [Au₂₅(SR)₁₈]⁻ Nanocluster Platform for
 Interfacial Surface Modifications.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11781
_journal_page_last               11785
_journal_paper_doi               10.1021/jacs.9b05182
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C176 H212 Au25 N55 S18'
_chemical_formula_weight         8599.24
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   34.623(14)
_cell_length_b                   34.623(14)
_cell_length_c                   15.731(4)
_cell_measurement_reflns_used    9034
_cell_measurement_temperature    110
_cell_measurement_theta_max      23.74
_cell_measurement_theta_min      2.35
_cell_volume                     16331(10)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex3
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            208329
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        23.846
_diffrn_reflns_theta_max         23.846
_diffrn_reflns_theta_min         1.876
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    16.998
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.5767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.623
_exptl_crystal_description       needle
_exptl_crystal_F_000             11748
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.032
_refine_diff_density_max         2.848
_refine_diff_density_min         -1.755
_refine_diff_density_rms         0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5593
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0545P)²+1790.3613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4164
_reflns_number_total             5593
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b05182_si_002.cif
_cod_data_source_block           b19133
_cod_original_cell_volume        16331(14)
_cod_database_code               4128551
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.105
_shelx_estimated_absorpt_t_max   0.612
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.000000 0.000000 0.000000 0.0408(4) Uani 1 6 d S T P . .
Au2 Au 0.08806(3) 0.02495(3) -0.03624(5) 0.0463(2) Uani 1 1 d . . . . .
Au3 Au -0.01827(3) 0.03706(3) 0.13867(5) 0.0477(2) Uani 1 1 d . . . . .
Au4 Au 0.10176(3) 0.02794(3) -0.23616(5) 0.0587(3) Uani 1 1 d . . . . .
Au5 Au 0.09824(3) -0.05456(3) -0.09371(5) 0.0569(3) Uani 1 1 d . . . . .
S1 S 0.0011(2) 0.08469(19) 0.2589(3) 0.0556(13) Uani 1 1 d . . . . .
S2 S 0.16660(18) 0.07350(19) -0.0335(4) 0.0581(13) Uani 1 1 d . . . . .
S3 S 0.1225(2) -0.0259(2) -0.2267(4) 0.0687(16) Uani 1 1 d . . . . .
C1 C -0.0007(7) 0.1326(7) 0.2174(16) 0.069(7) Uani 1 1 d . . . . .
H1A H 0.008374 0.136424 0.156922 0.083 Uiso 1 1 calc R U . . .
H1AB H -0.031924 0.126168 0.219566 0.083 Uiso 1 1 calc R U . . .
C2 C 0.0279(10) 0.1754(9) 0.262(2) 0.094(9) Uani 1 1 d . . . . .
H2A H 0.059527 0.183683 0.254870 0.113 Uiso 1 1 calc R U . . .
H2AB H 0.021166 0.170813 0.324021 0.113 Uiso 1 1 calc R U . . .
C3 C 0.0220(9) 0.2133(9) 0.233(2) 0.083(8) Uani 1 1 d . . . . .
C4 C -0.0005(11) 0.2274(11) 0.284(2) 0.101(9) Uani 1 1 d . . . . .
H4 H -0.010426 0.213649 0.338276 0.121 Uiso 1 1 calc R U . . .
C5 C -0.0091(11) 0.2599(11) 0.261(2) 0.098(9) Uani 1 1 d . . . . .
H5 H -0.024308 0.269471 0.298187 0.117 Uiso 1 1 calc R U . . .
C6 C 0.0047(12) 0.2783(9) 0.184(3) 0.102(10) Uani 1 1 d . . . . .
C7 C 0.0280(10) 0.2653(9) 0.125(2) 0.099(10) Uani 1 1 d . . . . .
H7 H 0.038330 0.279056 0.070949 0.119 Uiso 1 1 calc R U . . .
C8 C 0.0339(8) 0.2304(9) 0.154(2) 0.084(8) Uani 1 1 d . . . . .
H8 H 0.046768 0.218354 0.116949 0.101 Uiso 1 1 calc R U . . .
N1 N -0.0009(11) 0.3149(9) 0.149(2) 0.134(12) Uani 1 1 d . . . . .
N2 N -0.0180(11) 0.3293(11) 0.201(3) 0.140(12) Uani 1 1 d . . . . .
N3 N -0.0373(14) 0.3426(12) 0.245(3) 0.163(15) Uani 1 1 d . . . . .
C9 C 0.1944(7) 0.0432(6) 0.0010(15) 0.062(6) Uani 1 1 d D . . . .
H9A H 0.185007 0.032243 0.059724 0.075 Uiso 1 1 calc R U . . .
H9AB H 0.185118 0.016901 -0.036228 0.075 Uiso 1 1 calc R U . . .
C10 C 0.2443(7) 0.0717(8) -0.0017(15) 0.077(7) Uani 1 1 d D . . . .
H10A H 0.257555 0.053193 0.013999 0.092 Uiso 1 1 calc R U . . .
H10B H 0.253424 0.082170 -0.060733 0.092 Uiso 1 1 calc R U . . .
C11 C 0.2627(7) 0.1111(7) 0.0553(15) 0.066(7) Uani 1 1 d D . . . .
C12 C 0.2789(7) 0.1534(7) 0.0237(17) 0.079(8) Uani 1 1 d D . . . .
H12 H 0.279584 0.157400 -0.036097 0.095 Uiso 1 1 calc R U . . .
C13 C 0.2941(9) 0.1900(9) 0.0754(18) 0.091(9) Uani 1 1 d D . . . .
H13 H 0.308371 0.219121 0.051623 0.109 Uiso 1 1 calc R U . . .
C14 C 0.2886(9) 0.1843(8) 0.1607(17) 0.078(7) Uani 1 1 d D . . . .
C15 C 0.2730(8) 0.1430(9) 0.1970(17) 0.082(8) Uani 1 1 d D . . . .
H15 H 0.271516 0.139561 0.257031 0.099 Uiso 1 1 calc R U . . .
C16 C 0.2592(8) 0.1060(7) 0.1435(15) 0.072(7) Uani 1 1 d D . . . .
H16 H 0.247239 0.077063 0.167524 0.086 Uiso 1 1 calc R U . . .
N4 N 0.3050(9) 0.2237(9) 0.2099(17) 0.109(9) Uani 1 1 d D . . . .
N5 N 0.3058(8) 0.2198(8) 0.2884(18) 0.091(7) Uani 1 1 d D . . . .
N6 N 0.3036(12) 0.2201(11) 0.3632(19) 0.137(12) Uani 1 1 d D . . . .
C17 C 0.1830(8) 0.0075(7) -0.2185(15) 0.071(7) Uani 1 1 d D . . . .
H17A H 0.190621 0.031260 -0.175720 0.086 Uiso 1 1 calc R U . . .
H17B H 0.194634 -0.011669 -0.197689 0.086 Uiso 1 1 calc R U . . .
C18 C 0.2058(7) 0.0288(9) -0.3005(15) 0.088(8) Uani 1 1 d D . . . .
H18A H 0.202274 0.005216 -0.340758 0.105 Uiso 1 1 calc R U . . .
H18B H 0.191349 0.044506 -0.325882 0.105 Uiso 1 1 calc R U . . .
C19 C 0.2539(8) 0.0608(9) -0.2883(18) 0.096(8) Uani 1 1 d D U . . .
C20 C 0.2681(9) 0.1043(10) -0.268(2) 0.123(11) Uani 1 1 d D U . . .
H20 H 0.247256 0.114562 -0.268091 0.148 Uiso 1 1 calc R U . . .
C21 C 0.3117(11) 0.1334(11) -0.249(3) 0.149(13) Uani 1 1 d D U . . .
H21 H 0.321190 0.163578 -0.235201 0.178 Uiso 1 1 calc R U . . .
C22 C 0.3412(9) 0.1184(12) -0.249(3) 0.133(11) Uani 1 1 d D U . . .
C23 C 0.3294(10) 0.0753(12) -0.271(3) 0.138(12) Uani 1 1 d D U . . .
H23 H 0.350999 0.066134 -0.274146 0.165 Uiso 1 1 calc R U . . .
C24 C 0.2844(9) 0.0456(10) -0.288(2) 0.116(10) Uani 1 1 d D U . . .
H24 H 0.274598 0.015116 -0.299248 0.139 Uiso 1 1 calc R U . . .
N7 N 0.3858(10) 0.1511(12) -0.230(3) 0.203(16) Uani 1 1 d D U . . .
N8 N 0.4104(13) 0.1378(16) -0.201(3) 0.213(18) Uani 1 1 d D U . . .
N9 N 0.4373(18) 0.131(2) -0.169(3) 0.27(2) Uani 1 1 d D U . . .
N10 N 0.000000 0.000000 0.500000 0.11(2) Uiso 1 6 d DS . P A .
C25 C -0.002(2) -0.0350(17) 0.440(3) 0.14(2) Uiso 0.6667 1 d D . P . .
C26 C -0.039(7) -0.074(4) 0.492(15) 0.20(11) Uiso 0.2 1 d D . P A 1
C26A C 0.002(3) -0.075(3) 0.474(8) 0.19(5) Uiso 0.4667 1 d D . P A 2
C27 C -0.043(4) -0.119(3) 0.467(10) 0.36(8) Uiso 0.6667 1 d D . P . .
C28 C -0.080(3) -0.168(3) 0.477(6) 0.21(4) Uiso 0.6667 1 d D . P A .
C29 C -0.109(3) -0.200(3) 0.407(5) 0.19(3) Uiso 0.6667 1 d D . P . .
C30 C -0.144(3) -0.229(3) 0.473(5) 0.20(3) Uiso 0.6667 1 d D . P A .
C31 C -0.170(2) -0.273(2) 0.423(5) 0.18(3) Uiso 0.6667 1 d D . P . .
C32 C -0.213(2) -0.296(2) 0.475(4) 0.15(2) Uiso 0.6667 1 d D . P A .
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
Au3 Au1 Au3 180.00(4) 12 3
Au3 Au1 Au3 64.08(3) 12 10
Au3 Au1 Au3 115.92(3) 3 10
Au3 Au1 Au3 64.08(3) 12 11
Au3 Au1 Au3 115.92(3) 3 11
Au3 Au1 Au3 64.08(3) 10 11
Au3 Au1 Au3 115.92(3) 12 2
Au3 Au1 Au3 64.08(3) 3 2
Au3 Au1 Au3 115.92(3) 10 2
Au3 Au1 Au3 180.00(6) 11 2
Au3 Au1 Au3 115.92(3) 12 .
Au3 Au1 Au3 64.08(3) 3 .
Au3 Au1 Au3 180.0 10 .
Au3 Au1 Au3 115.92(3) 11 .
Au3 Au1 Au3 64.08(3) 2 .
Au3 Au1 Au2 64.23(2) 12 2
Au3 Au1 Au2 115.77(2) 3 2
Au3 Au1 Au2 115.89(3) 10 2
Au3 Au1 Au2 60.78(2) 11 2
Au3 Au1 Au2 119.22(2) 2 2
Au3 Au1 Au2 64.10(3) . 2
Au3 Au1 Au2 115.77(2) 12 11
Au3 Au1 Au2 64.23(2) 3 11
Au3 Au1 Au2 64.11(3) 10 11
Au3 Au1 Au2 119.22(2) 11 11
Au3 Au1 Au2 60.78(2) 2 11
Au3 Au1 Au2 115.90(3) . 11
Au2 Au1 Au2 180.00(2) 2 11
Au3 Au1 Au2 115.90(3) 12 .
Au3 Au1 Au2 64.10(3) 3 .
Au3 Au1 Au2 60.78(2) 10 .
Au3 Au1 Au2 64.23(2) 11 .
Au3 Au1 Au2 115.77(2) 2 .
Au3 Au1 Au2 119.22(2) . .
Au2 Au1 Au2 115.909(11) 2 .
Au2 Au1 Au2 64.091(11) 11 .
Au3 Au1 Au2 60.79(2) 12 3
Au3 Au1 Au2 119.21(2) 3 3
Au3 Au1 Au2 64.23(2) 10 3
Au3 Au1 Au2 115.90(3) 11 3
Au3 Au1 Au2 64.10(3) 2 3
Au3 Au1 Au2 115.77(2) . 3
Au2 Au1 Au2 115.913(11) 2 3
Au2 Au1 Au2 64.087(11) 11 3
Au2 Au1 Au2 115.908(11) . 3
Au3 Au1 Au2 119.21(2) 12 12
Au3 Au1 Au2 60.79(2) 3 12
Au3 Au1 Au2 115.77(2) 10 12
Au3 Au1 Au2 64.10(3) 11 12
Au3 Au1 Au2 115.90(3) 2 12
Au3 Au1 Au2 64.23(2) . 12
Au2 Au1 Au2 64.087(11) 2 12
Au2 Au1 Au2 115.913(11) 11 12
Au2 Au1 Au2 64.092(11) . 12
Au2 Au1 Au2 180.00(5) 3 12
Au3 Au1 Au2 64.10(3) 12 10
Au3 Au1 Au2 115.90(3) 3 10
Au3 Au1 Au2 119.22(2) 10 10
Au3 Au1 Au2 115.77(2) 11 10
Au3 Au1 Au2 64.23(2) 2 10
Au3 Au1 Au2 60.78(2) . 10
Au2 Au1 Au2 64.089(11) 2 10
Au2 Au1 Au2 115.911(11) 11 10
Au2 Au1 Au2 180.0 . 10
Au2 Au1 Au2 64.095(11) 3 10
Au2 Au1 Au2 115.905(11) 12 10
S2 Au2 Au1 154.81(14) . .
S2 Au2 Au3 142.66(14) . 10
Au1 Au2 Au3 59.24(3) . 10
S2 Au2 Au3 107.37(14) . 3
Au1 Au2 Au3 57.60(2) . 3
Au3 Au2 Au3 109.08(4) 10 3
S2 Au2 Au3 115.80(14) . 11
Au1 Au2 Au3 57.54(2) . 11
Au3 Au2 Au3 61.18(4) 10 11
Au3 Au2 Au3 105.30(4) 3 11
S2 Au2 Au2 135.88(14) . 11
Au1 Au2 Au2 57.953(6) . 11
Au3 Au2 Au2 61.40(3) 10 11
Au3 Au2 Au2 60.00(3) 3 11
Au3 Au2 Au2 108.29(2) 11 11
S2 Au2 Au2 97.15(14) . 12
Au1 Au2 Au2 57.955(6) . 12
Au3 Au2 Au2 109.26(3) 10 12
Au3 Au2 Au2 56.82(3) 3 12
Au3 Au2 Au2 59.82(3) 11 12
Au2 Au2 Au2 106.02(3) 11 12
S2 Au2 Au5 92.04(14) . .
Au1 Au2 Au5 112.34(3) . .
Au3 Au2 Au5 65.59(3) 10 .
Au3 Au2 Au5 114.58(3) 3 .
Au3 Au2 Au5 121.02(4) 11 .
Au2 Au2 Au5 63.04(3) 11 .
Au2 Au2 Au5 169.03(3) 12 .
S2 Au2 Au5 47.02(14) . 12
Au1 Au2 Au5 110.17(3) . 12
Au3 Au2 Au5 169.18(4) 10 12
Au3 Au2 Au5 63.12(3) 3 12
Au3 Au2 Au5 112.27(4) 11 12
Au2 Au2 Au5 116.22(5) 11 12
Au2 Au2 Au5 60.50(3) 12 12
Au5 Au2 Au5 123.78(3) . 12
S2 Au2 Au4 83.98(14) . .
Au1 Au2 Au4 109.63(3) . .
Au3 Au2 Au4 60.86(3) 10 .
Au3 Au2 Au4 167.17(4) 3 .
Au3 Au2 Au4 63.44(3) 11 .
Au2 Au2 Au4 115.97(4) 11 .
Au2 Au2 Au4 116.93(4) 12 .
Au5 Au2 Au4 69.90(3) . .
Au5 Au2 Au4 125.53(4) 12 .
S1 Au3 Au1 154.37(15) . .
S1 Au3 Au2 145.64(15) . 10
Au1 Au3 Au2 59.98(3) . 10
S1 Au3 Au3 126.16(13) . 2
Au1 Au3 Au3 57.960(17) . 2
Au2 Au3 Au3 61.81(3) 10 2
S1 Au3 Au3 100.35(14) . 3
Au1 Au3 Au3 57.959(17) . 3
Au2 Au3 Au3 110.03(3) 10 3
Au3 Au3 Au3 60.0 2 3
S1 Au3 Au2 124.78(14) . 2
Au1 Au3 Au2 58.29(3) . 2
Au2 Au3 Au2 61.78(2) 10 2
Au3 Au3 Au2 109.05(2) 2 2
Au3 Au3 Au2 106.19(3) 3 2
S1 Au3 Au2 99.56(15) . 12
Au1 Au3 Au2 58.23(2) . 12
Au2 Au3 Au2 110.15(4) 10 12
Au3 Au3 Au2 106.16(3) 2 12
Au3 Au3 Au2 57.01(3) 3 12
Au2 Au3 Au2 60.17(2) 2 12
S1 Au3 Au4 86.91(15) . 10
Au1 Au3 Au4 114.09(3) . 10
Au2 Au3 Au4 65.61(4) 10 10
Au3 Au3 Au4 65.30(3) 2 10
Au3 Au3 Au4 116.48(3) 3 10
Au2 Au3 Au4 120.46(4) 2 10
Au2 Au3 Au4 171.41(4) 12 10
S1 Au3 Au5 90.86(14) . 10
Au1 Au3 Au5 109.57(3) . 10
Au2 Au3 Au5 61.39(3) 10 10
Au3 Au3 Au5 117.83(4) 2 10
Au3 Au3 Au5 167.14(2) 3 10
Au2 Au3 Au5 61.73(3) 2 10
Au2 Au3 Au5 115.15(3) 12 10
Au4 Au3 Au5 70.07(3) 10 10
S1 Au3 Au4 45.66(14) . 12
Au1 Au3 Au4 108.79(3) . 12
Au2 Au3 Au4 168.52(4) 10 12
Au3 Au3 Au4 111.19(3) 2 12
Au3 Au3 Au4 59.09(3) 3 12
Au2 Au3 Au4 115.73(4) 2 12
Au2 Au3 Au4 61.74(4) 12 12
Au4 Au3 Au4 121.18(5) 10 12
Au5 Au3 Au4 128.55(3) 10 12
S1 Au4 S3 174.13(19) 11 .
S1 Au4 Au3 98.65(13) 11 10
S3 Au4 Au3 86.27(15) . 10
S1 Au4 Au2 94.82(13) 11 .
S3 Au4 Au2 90.68(15) . .
Au3 Au4 Au2 53.53(3) 10 .
S1 Au4 Au3 47.36(13) 11 11
S3 Au4 Au3 138.42(15) . 11
Au3 Au4 Au3 55.61(3) 10 11
Au2 Au4 Au3 54.82(2) . 11
S3 Au5 S2 171.4(2) . 11
S3 Au5 Au2 93.58(15) . .
S2 Au5 Au2 94.96(14) 11 .
S3 Au5 Au2 137.50(17) . 11
S2 Au5 Au2 48.58(14) 11 11
Au2 Au5 Au2 56.47(3) . 11
S3 Au5 Au3 83.17(17) . 10
S2 Au5 Au3 101.20(14) 11 10
Au2 Au5 Au3 53.01(3) . 10
Au2 Au5 Au3 55.16(3) 11 10
C1 S1 Au4 104.0(7) . 12
C1 S1 Au3 102.8(8) . .
Au4 S1 Au3 86.99(18) 12 .
C9 S2 Au5 102.8(8) . 12
C9 S2 Au2 110.2(7) . .
Au5 S2 Au2 84.40(18) 12 .
C17 S3 Au5 105.5(8) . .
C17 S3 Au4 102.3(7) . .
Au5 S3 Au4 102.3(2) . .
C2 C1 S1 115.5(18) . .
C1 C2 C3 114(2) . .
C8 C3 C4 119(3) . .
C8 C3 C2 122(3) . .
C4 C3 C2 118(3) . .
C5 C4 C3 122(3) . .
C6 C5 C4 118(3) . .
C5 C6 C7 124(3) . .
C5 C6 N1 125(3) . .
C7 C6 N1 111(3) . .
C8 C7 C6 114(3) . .
C3 C8 C7 123(3) . .
N2 N1 C6 113(3) . .
N3 N2 N1 173(5) . .
C10 C9 S2 112.1(16) . .
C11 C10 C9 114.5(17) . .
C12 C11 C16 117(2) . .
C12 C11 C10 121(2) . .
C16 C11 C10 120.9(19) . .
C13 C12 C11 122(2) . .
C14 C13 C12 119(2) . .
C13 C14 C15 121(2) . .
C13 C14 N4 116(2) . .
C15 C14 N4 122(2) . .
C14 C15 C16 119(2) . .
C11 C16 C15 121(2) . .
N5 N4 C14 117(3) . .
N6 N5 N4 170(3) . .
C18 C17 S3 114.0(18) . .
C19 C18 C17 112(2) . .
C20 C19 C24 119(2) . .
C20 C19 C18 120(2) . .
C24 C19 C18 120(2) . .
C21 C20 C19 121(3) . .
C22 C21 C20 119(3) . .
C21 C22 C23 123(3) . .
C21 C22 N7 115(3) . .
C23 C22 N7 122(3) . .
C22 C23 C24 118(3) . .
C19 C24 C23 120(2) . .
N8 N7 C22 117(3) . .
N9 N8 N7 171(6) . .
C25 N10 C25 180(3) . 10_556
C25 N10 C25 95(4) . 12_556
C25 N10 C25 85(4) 10_556 12_556
C25 N10 C25 85(4) . 3
C25 N10 C25 95(4) 10_556 3
C25 N10 C25 180(3) 12_556 3
C25 N10 C25 85(4) . 2
C25 N10 C25 95(4) 10_556 2
C25 N10 C25 95(4) 12_556 2
C25 N10 C25 85(4) 3 2
C25 N10 C25 95(4) . 11_556
C25 N10 C25 85(4) 10_556 11_556
C25 N10 C25 85(4) 12_556 11_556
C25 N10 C25 95(4) 3 11_556
C25 N10 C25 180(6) 2 11_556
N10 C25 C26A 120(6) . .
N10 C25 C26 93(6) . .
N10 C25 C26 86(3) . 12_556
C26A C25 C26 47(7) . 12_556
C26 C25 C26 85(3) . 12_556
N10 C25 C25 47.7(18) . 2
C26 C25 C25 141(6) . 2
C26 C25 C25 91(8) 12_556 2
N10 C25 C25 47.7(18) . 3
C26A C25 C25 150(6) . 3
C26 C25 C25 95(9) . 3
C26 C25 C25 133.5(18) 12_556 3
C25 C25 C25 60.001(5) 2 3
C27 C26 C25 111(7) . .
C27 C26 C25 157(10) . 11_556
C25 C26 C25 86(6) . 11_556
C25 C26A C27 111(7) . .
C28 C27 C26 135(10) . .
C28 C27 C26A 162(10) . .
C29 C28 C27 128(9) . .
C28 C29 C30 90(6) . .
C31 C30 C29 100(6) . .
C32 C31 C30 100(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 Au3 2.7598(9) 12
Au1 Au3 2.7598(9) 3
Au1 Au3 2.7598(9) 10
Au1 Au3 2.7598(9) 11
Au1 Au3 2.7598(9) 2
Au1 Au3 2.7598(10) .
Au1 Au2 2.7806(13) 2
Au1 Au2 2.7806(13) 11
Au1 Au2 2.7807(13) .
Au1 Au2 2.7807(13) 3
Au1 Au2 2.7807(13) 12
Au1 Au2 2.7808(13) 10
Au2 S2 2.377(6) .
Au2 Au3 2.8031(13) 10
Au2 Au3 2.9404(13) 3
Au2 Au3 2.9456(14) 11
Au2 Au2 2.9508(13) 11
Au2 Au2 2.9509(13) 12
Au2 Au5 3.0807(16) .
Au2 Au5 3.1550(14) 12
Au2 Au4 3.1745(14) .
Au3 S1 2.375(5) .
Au3 Au3 2.9282(18) 2
Au3 Au3 2.9283(18) 3
Au3 Au4 3.0443(15) 10
Au3 Au5 3.1954(17) 10
Au3 Au4 3.2239(15) 12
Au4 S1 2.309(6) 11
Au4 S3 2.314(7) .
Au5 S3 2.288(6) .
Au5 S2 2.319(6) 11
S1 C1 1.81(3) .
S2 C9 1.83(2) .
S3 C17 1.82(2) .
C1 C2 1.49(3) .
C2 C3 1.50(4) .
C3 C8 1.34(4) .
C3 C4 1.37(4) .
C4 C5 1.35(4) .
C5 C6 1.34(4) .
C6 C7 1.44(5) .
C6 N1 1.48(4) .
C7 C8 1.40(4) .
N1 N2 1.26(4) .
N2 N3 1.20(4) .
C9 C10 1.50(3) .
C10 C11 1.48(3) .
C11 C12 1.37(3) .
C11 C16 1.40(3) .
C12 C13 1.37(3) .
C13 C14 1.36(3) .
C14 C15 1.38(3) .
C14 N4 1.42(3) .
C15 C16 1.40(3) .
N4 N5 1.24(3) .
N5 N6 1.18(3) .
C17 C18 1.50(3) .
C18 C19 1.48(3) .
C19 C20 1.37(3) .
C19 C24 1.39(3) .
C20 C21 1.37(3) .
C21 C22 1.36(3) .
C22 C23 1.38(3) .
C22 N7 1.42(3) .
C23 C24 1.40(3) .
N7 N8 1.24(3) .
N8 N9 1.18(3) .
N10 C25 1.51(2) .
N10 C25 1.51(2) 10_556
N10 C25 1.51(2) 12_556
N10 C25 1.51(2) 3
N10 C25 1.51(2) 2
N10 C25 1.51(2) 11_556
C25 C26A 1.54(2) .
C25 C26 1.54(2) .
C25 C26 1.73(17) 12_556
C25 C25 2.03(7) 2
C25 C25 2.03(7) 3
C26 C27 1.54(2) .
C26A C27 1.54(2) .
C27 C28 1.54(2) .
C28 C29 1.54(2) .
C29 C30 1.54(2) .
C30 C31 1.54(2) .
C31 C32 1.53(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_4
Au4 S1 C1 C2 -64(2) 12 .
Au3 S1 C1 C2 -154.1(19) . .
S1 C1 C2 C3 -174(2) . .
C1 C2 C3 C8 -66(4) . .
C1 C2 C3 C4 106(3) . .
C8 C3 C4 C5 -4(5) . .
C2 C3 C4 C5 -177(3) . .
C3 C4 C5 C6 1(5) . .
C4 C5 C6 C7 0(5) . .
C4 C5 C6 N1 -179(3) . .
C5 C6 C7 C8 2(5) . .
N1 C6 C7 C8 -179(3) . .
C4 C3 C8 C7 6(5) . .
C2 C3 C8 C7 179(3) . .
C6 C7 C8 C3 -5(4) . .
C5 C6 N1 N2 4(5) . .
C7 C6 N1 N2 -175(3) . .
Au5 S2 C9 C10 -95.0(16) 12 .
Au2 S2 C9 C10 176.4(14) . .
S2 C9 C10 C11 62(2) . .
C9 C10 C11 C12 -106(3) . .
C9 C10 C11 C16 66(3) . .
C16 C11 C12 C13 5(4) . .
C10 C11 C12 C13 177(2) . .
C11 C12 C13 C14 -8(4) . .
C12 C13 C14 C15 8(4) . .
C12 C13 C14 N4 -180(2) . .
C13 C14 C15 C16 -5(4) . .
N4 C14 C15 C16 -177(2) . .
C12 C11 C16 C15 -2(3) . .
C10 C11 C16 C15 -174(2) . .
C14 C15 C16 C11 2(4) . .
C13 C14 N4 N5 -171(3) . .
C15 C14 N4 N5 2(4) . .
C14 N4 N5 N6 -133(19) . .
Au5 S3 C17 C18 178.7(16) . .
Au4 S3 C17 C18 -74.6(17) . .
S3 C17 C18 C19 171.6(17) . .
C17 C18 C19 C20 -87(3) . .
C17 C18 C19 C24 86(3) . .
C24 C19 C20 C21 1(5) . .
C18 C19 C20 C21 174(3) . .
C19 C20 C21 C22 0(6) . .
C20 C21 C22 C23 2(7) . .
C20 C21 C22 N7 178(4) . .
C21 C22 C23 C24 -4(7) . .
N7 C22 C23 C24 180(4) . .
C20 C19 C24 C23 -3(5) . .
C18 C19 C24 C23 -176(3) . .
C22 C23 C24 C19 5(6) . .
C21 C22 N7 N8 156(5) . .
C23 C22 N7 N8 -28(7) . .
C25 N10 C25 C26A 34(8) 12_556 .
C25 N10 C25 C26A -146(8) 3 .
C25 N10 C25 C26A 129(8) 2 .
C25 N10 C25 C26A -51(8) 11_556 .
C25 N10 C25 C26 85(13) 12_556 .
C25 N10 C25 C26 -95(13) 3 .
C25 N10 C25 C26 -180(13) 2 .
C25 N10 C25 C26 0(13) 11_556 .
C25 N10 C25 C26 0(11) 12_556 12_556
C25 N10 C25 C26 -180(11) 3 12_556
C25 N10 C25 C26 95(12) 2 12_556
C25 N10 C25 C26 -85(12) 11_556 12_556
C25 N10 C25 C25 -95(3) 12_556 2
C25 N10 C25 C25 85(3) 3 2
C25 N10 C25 C25 180.000(4) 11_556 2
C25 N10 C25 C25 180.000(7) 12_556 3
C25 N10 C25 C25 -85(3) 2 3
C25 N10 C25 C25 95(3) 11_556 3
N10 C25 C26 C27 -164(18) . .
C26 C25 C26 C27 -79(18) 12_556 .
C25 C25 C26 C27 -165(10) 2 .
C25 C25 C26 C27 148(18) 3 .
N10 C25 C26 C25 0(11) . 11_556
C26 C25 C26 C25 85(12) 12_556 11_556
C25 C25 C26 C25 -1(26) 2 11_556
C25 C25 C26 C25 -48(11) 3 11_556
N10 C25 C26A C27 110(11) . .
C25 C25 C26A C27 169(8) 2 .
C25 C25 C26A C27 54(18) 3 .
C25 C26 C27 C28 -160(15) . .
C25 C26 C27 C28 64(56) 11_556 .
C25 C26A C27 C28 -170(43) . .
C26 C27 C28 C29 112(23) . .
C26A C27 C28 C29 -130(43) . .
C27 C28 C29 C30 -159(13) . .
C28 C29 C30 C31 -163(7) . .
C29 C30 C31 C32 -162(6) . .
