#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:44:12 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185675 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/57/7225758.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_7225758
loop_
_publ_author_name
'Iwasaki, Mitsuhiro'
'Kobayashi, Naoki'
'Shichibu, Yukatsu'
'Konishi, Katsuaki'
_publ_section_title
;
 Facile modulation of optical properties of octagold clusters through the
 control of ligand-mediated interactions.
;
_journal_issue                   28
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              19433
_journal_page_last               19439
_journal_paper_doi               10.1039/c6cp03129c
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C120 H120 Au8 N4 O8 P8 S2'
_chemical_formula_weight         3633.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2016-04-28 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.1469(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.4715(11)
_cell_length_b                   20.1344(15)
_cell_length_c                   20.7470(16)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.3898
_cell_measurement_theta_min      2.2263
_cell_volume                     5984.1(8)
_computing_cell_refinement       'APEX2 v2014.5-0 (Bruker AXS)'
_computing_data_collection       'Bruker SMART APEXII'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XSHELL V6.3.1 (BruekrAXS)'
_computing_publication_material  'Generate Report (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28224
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.42
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    9.964
_exptl_absorpt_correction_T_max  0.32
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_refine_diff_density_max         5.099
_refine_diff_density_min         -2.924
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         10522
_refine_ls_number_restraints     746
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0748P)²+159.1864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1678
_reflns_number_gt                8451
_reflns_number_total             10522
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cp03129c2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7225758--7225759.cif.'
_cod_database_code               7225758
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 -0.08092(4) 0.38306(4) 0.18910(3) 0.0499(2) Uani d . . . 1.0 A 2
Au Au2 -0.05390(3) 0.51267(3) 0.10877(2) 0.02823(15) Uani d . . . 1.0 A 2
Au Au3 -0.05947(3) 0.39662(3) 0.04749(3) 0.02916(15) Uani d . . . 1.0 A 2
Au Au4 0.08526(3) 0.48905(2) 0.02933(2) 0.02322(14) Uani d . . . 1.0 A 2
P P1 0.0512(4) 0.3391(3) 0.2446(3) 0.084(2) Uani d . . . 1.0 A 2
P P2 -0.0466(2) 0.61083(19) 0.16874(17) 0.0310(8) Uani d . . . 1.0 A 2
P P3 -0.0971(2) 0.29099(18) 0.0074(2) 0.0345(8) Uani d . . . 1.0 A 2
P P4 0.2336(2) 0.47501(19) 0.08435(18) 0.0311(8) Uani d . . . 1.0 A 2
S S1 -0.2236(3) 0.4291(3) 0.1466(3) 0.0636(13) Uani d . . . 1.0 A 2
N N1 -0.3867(18) 0.4793(14) 0.3070(12) 0.115(8) Uani d . . . 1.0 A 2
C C1A 0.0364(15) 0.3389(10) 0.3379(10) 0.066(4) Uani d U . . 1.0 A 2
C C2A -0.0380(17) 0.3522(11) 0.3593(11) 0.076(4) Uani d U . . 1.0 A 2
H H2A -0.0921 0.3605 0.3287 0.091 Uiso calc U . R 1.0 A 2
C C3A -0.0468(17) 0.3557(11) 0.4260(11) 0.076(4) Uani d U . . 1.0 A 2
H H3A -0.1051 0.3663 0.4393 0.092 Uiso calc U . R 1.0 A 2
C C4A 0.0284(16) 0.3438(11) 0.4707(11) 0.074(4) Uani d U . . 1.0 A 2
H H4A 0.0249 0.3453 0.516 0.089 Uiso calc U . R 1.0 A 2
C C5A 0.1072(15) 0.3301(11) 0.4483(10) 0.069(4) Uani d U . . 1.0 A 2
H H5A 0.1608 0.322 0.4793 0.083 Uiso calc U . R 1.0 A 2
C C6A 0.1176(16) 0.3267(11) 0.3831(11) 0.073(4) Uani d U . . 1.0 A 2
H H6A 0.1759 0.3166 0.3694 0.087 Uiso calc U . R 1.0 A 2
C C1B 0.0766(12) 0.2544(10) 0.2243(9) 0.055(3) Uani d U . . 1.0 A 2
C C2B 0.0017(12) 0.2107(10) 0.2019(8) 0.054(3) Uani d U . . 1.0 A 2
H H2B -0.0603 0.2273 0.1938 0.065 Uiso calc U . R 1.0 A 2
C C3B 0.0182(14) 0.1449(11) 0.1918(9) 0.061(3) Uani d U . . 1.0 A 2
H H3B -0.0326 0.1158 0.1783 0.073 Uiso calc U . R 1.0 A 2
C C4B 0.1096(14) 0.1201(12) 0.2012(10) 0.067(4) Uani d U . . 1.0 A 2
H H4B 0.1216 0.0745 0.194 0.081 Uiso calc U . R 1.0 A 2
C C5B 0.1826(15) 0.1640(11) 0.2214(10) 0.068(4) Uani d U . . 1.0 A 2
H H5B 0.2453 0.1486 0.2261 0.082 Uiso calc U . R 1.0 A 2
C C6B 0.1651(13) 0.2280(11) 0.2341(9) 0.063(4) Uani d U . . 1.0 A 2
H H6B 0.2158 0.256 0.2506 0.075 Uiso calc U . R 1.0 A 2
C C1C -0.1587(11) 0.6507(9) 0.1769(8) 0.044(3) Uani d U . . 1.0 A 2
C C2C -0.2368(11) 0.6127(10) 0.1700(9) 0.051(3) Uani d U . . 1.0 A 2
H H2C -0.2338 0.5669 0.1592 0.061 Uiso calc U . R 1.0 A 2
C C3C -0.3210(13) 0.6416(10) 0.1788(9) 0.058(3) Uani d U . . 1.0 A 2
H H3C -0.3758 0.6152 0.1754 0.07 Uiso calc U . R 1.0 A 2
C C4C -0.3256(14) 0.7085(10) 0.1926(10) 0.063(4) Uani d U . . 1.0 A 2
H H4C -0.3844 0.728 0.196 0.076 Uiso calc U . R 1.0 A 2
C C5C -0.2479(14) 0.7468(11) 0.2013(10) 0.064(4) Uani d U . . 1.0 A 2
H H5C -0.2517 0.7926 0.2113 0.077 Uiso calc U . R 1.0 A 2
C C6C -0.1623(13) 0.7175(10) 0.1953(9) 0.056(3) Uani d U . . 1.0 A 2
H H6C -0.1065 0.7428 0.2037 0.067 Uiso calc U . R 1.0 A 2
C C1D 0.0124(10) 0.6031(8) 0.2520(7) 0.038(3) Uani d U . . 1.0 A 2
C C2D 0.0136(11) 0.5421(8) 0.2831(7) 0.044(3) Uani d U . . 1.0 A 2
H H2D -0.0148 0.5048 0.2603 0.053 Uiso calc U . R 1.0 A 2
C C3D 0.0553(13) 0.5349(10) 0.3463(8) 0.054(3) Uani d U . . 1.0 A 2
H H3D 0.0569 0.4928 0.367 0.064 Uiso calc U . R 1.0 A 2
C C4D 0.0954(12) 0.5906(9) 0.3800(8) 0.051(3) Uani d U . . 1.0 A 2
H H4D 0.1228 0.5864 0.4242 0.061 Uiso calc U . R 1.0 A 2
C C5D 0.0955(11) 0.6483(9) 0.3509(8) 0.047(3) Uani d U . . 1.0 A 2
H H5D 0.1243 0.685 0.3746 0.056 Uiso calc U . R 1.0 A 2
C C6D 0.0549(11) 0.6581(9) 0.2866(8) 0.045(3) Uani d U . . 1.0 A 2
H H6D 0.0558 0.7005 0.2666 0.054 Uiso calc U . R 1.0 A 2
C C1E 0.0018(11) 0.2366(8) 0.0062(8) 0.046(3) Uani d U . . 1.0 A 2
C C2E 0.0810(11) 0.2474(9) 0.0508(9) 0.050(3) Uani d U . . 1.0 A 2
H H2E 0.0813 0.2823 0.0816 0.059 Uiso calc U . R 1.0 A 2
C C3E 0.1596(13) 0.2083(10) 0.0510(10) 0.063(4) Uani d U . . 1.0 A 2
H H3E 0.2139 0.2175 0.0811 0.075 Uiso calc U . R 1.0 A 2
C C4E 0.1602(14) 0.1586(11) 0.0102(11) 0.069(4) Uani d U . . 1.0 A 2
H H4E 0.2143 0.1316 0.0114 0.082 Uiso calc U . R 1.0 A 2
C C5E 0.0800(14) 0.1450(11) -0.0356(10) 0.066(4) Uani d U . . 1.0 A 2
H H5E 0.0804 0.1094 -0.0657 0.079 Uiso calc U . R 1.0 A 2
C C6E 0.0006(13) 0.1844(9) -0.0361(10) 0.057(3) Uani d U . . 1.0 A 2
H H6E -0.0542 0.175 -0.0657 0.068 Uiso calc U . R 1.0 A 2
C C1F -0.1778(11) 0.2455(8) 0.0528(8) 0.043(3) Uani d U . . 1.0 A 2
C C2F -0.1671(11) 0.1815(8) 0.0730(8) 0.043(3) Uani d U . . 1.0 A 2
H H2F -0.115 0.1572 0.0625 0.052 Uiso calc U . R 1.0 A 2
C C3F -0.2276(12) 0.1506(9) 0.1077(8) 0.050(3) Uani d U . . 1.0 A 2
H H3F -0.2184 0.1052 0.1196 0.06 Uiso calc U . R 1.0 A 2
C C4F -0.3027(13) 0.1854(10) 0.1257(9) 0.057(3) Uani d U . . 1.0 A 2
H H4F -0.3443 0.1649 0.1512 0.069 Uiso calc U . R 1.0 A 2
C C5F -0.3152(13) 0.2483(10) 0.1064(10) 0.061(3) Uani d U . . 1.0 A 2
H H5F -0.3665 0.2726 0.1181 0.073 Uiso calc U . R 1.0 A 2
C C6F -0.2547(12) 0.2790(9) 0.0696(9) 0.054(3) Uani d U . . 1.0 A 2
H H6F -0.266 0.3236 0.0557 0.065 Uiso calc U . R 1.0 A 2
C C1G 0.2919(11) 0.3996(8) 0.0634(8) 0.045(3) Uani d U . . 1.0 A 2
C C2G 0.3695(11) 0.3747(9) 0.1050(9) 0.051(3) Uani d U . . 1.0 A 2
H H2G 0.3919 0.3971 0.1444 0.061 Uiso calc U . R 1.0 A 2
C C3G 0.4125(12) 0.3178(9) 0.0882(9) 0.056(3) Uani d U . . 1.0 A 2
H H3G 0.4631 0.2992 0.1167 0.067 Uiso calc U . R 1.0 A 2
C C4G 0.3819(13) 0.2883(10) 0.0302(9) 0.058(3) Uani d U . . 1.0 A 2
H H4G 0.4144 0.2502 0.0184 0.07 Uiso calc U . R 1.0 A 2
C C5G 0.3070(13) 0.3104(9) -0.0123(10) 0.058(3) Uani d U . . 1.0 A 2
H H5G 0.2861 0.288 -0.0521 0.069 Uiso calc U . R 1.0 A 2
C C6G 0.2627(12) 0.3685(9) 0.0067(9) 0.050(3) Uani d U . . 1.0 A 2
H H6G 0.2109 0.3861 -0.0214 0.061 Uiso calc U . R 1.0 A 2
C C1H 0.3193(10) 0.5394(8) 0.0762(8) 0.043(3) Uani d U . . 1.0 A 2
C C2H 0.3475(11) 0.5839(9) 0.1259(9) 0.049(3) Uani d U . . 1.0 A 2
H H2H 0.3223 0.5808 0.1656 0.059 Uiso calc U . R 1.0 A 2
C C3H 0.4114(12) 0.6322(9) 0.1184(9) 0.054(3) Uani d U . . 1.0 A 2
H H3H 0.43 0.6628 0.1527 0.065 Uiso calc U . R 1.0 A 2
C C4H 0.4484(12) 0.6366(9) 0.0615(9) 0.056(3) Uani d U . . 1.0 A 2
H H4H 0.4938 0.6696 0.0567 0.067 Uiso calc U . R 1.0 A 2
C C5H 0.4210(14) 0.5944(10) 0.0123(10) 0.061(3) Uani d U . . 1.0 A 2
H H5H 0.4466 0.5983 -0.0272 0.074 Uiso calc U . R 1.0 A 2
C C6H 0.3541(12) 0.5439(9) 0.0188(9) 0.055(3) Uani d U . . 1.0 A 2
H H6H 0.3344 0.5141 -0.016 0.066 Uiso calc U . R 1.0 A 2
C C1I -0.2815(19) 0.4497(14) 0.2097(13) 0.091(5) Uani d U . . 1.0 A 2
C C2I -0.379(2) 0.4645(14) 0.1944(14) 0.098(5) Uani d U . . 1.0 A 2
H H2I -0.4101 0.4638 0.1509 0.118 Uiso calc U . R 1.0 A 2
C C3I -0.425(2) 0.4796(15) 0.2452(15) 0.102(6) Uani d U . . 1.0 A 2
H H3I -0.4893 0.4912 0.2358 0.122 Uiso calc U . R 1.0 A 2
C C4I -0.302(2) 0.4732(15) 0.3257(16) 0.107(6) Uani d U . . 1.0 A 2
H H4I -0.2752 0.4792 0.3698 0.129 Uiso calc U . R 1.0 A 2
C C5I -0.245(2) 0.4549(14) 0.2708(14) 0.099(5) Uani d U . . 1.0 A 2
H H5I -0.1801 0.4469 0.282 0.119 Uiso calc U . R 1.0 A 2
C C1Y 0.1496(14) 0.3961(11) 0.2468(10) 0.065(4) Uani d U . . 1.0 A 2
H H1Y1 0.1324 0.4411 0.2605 0.078 Uiso calc U . R 1.0 A 2
H H1Y2 0.2038 0.3801 0.2773 0.078 Uiso calc U . R 1.0 A 2
C C2Y 0.1706(13) 0.3969(10) 0.1808(9) 0.059(4) Uani d U . . 1.0 A 2
H H2Y1 0.1122 0.3961 0.1495 0.071 Uiso calc U . R 1.0 A 2
H H2Y2 0.2085 0.3576 0.1728 0.071 Uiso calc U . R 1.0 A 2
C C3Y 0.2313(12) 0.4682(9) 0.1716(8) 0.052(4) Uani d U . . 1.0 A 2
H H3Y1 0.2955 0.4653 0.1956 0.062 Uiso calc U . R 1.0 A 2
H H3Y2 0.1996 0.507 0.1879 0.062 Uiso calc U . R 1.0 A 2
C C1Z 0.0159(9) 0.6742(7) 0.1296(7) 0.032(3) Uani d U . . 1.0 A 2
H H1Z1 -0.0201 0.6846 0.0866 0.039 Uiso calc U . R 1.0 A 2
H H1Z2 0.0188 0.7151 0.1562 0.039 Uiso calc U . R 1.0 A 2
C C2Z -0.1136(9) 0.3449(7) -0.1200(7) 0.034(3) Uani d U . . 1.0 A 2
H H2Z1 -0.1531 0.3465 -0.1631 0.041 Uiso calc U . R 1.0 A 2
H H2Z2 -0.1124 0.39 -0.101 0.041 Uiso calc U . R 1.0 A 2
C C3Z -0.1585(9) 0.2964(7) -0.0753(7) 0.035(3) Uani d U . . 1.0 A 2
H H3Z1 -0.161 0.2516 -0.095 0.042 Uiso calc U . R 1.0 A 2
H H3Z2 -0.2235 0.3108 -0.0734 0.042 Uiso calc U . R 1.0 A 2
N N2 0.4042(12) 0.3425(10) 0.2810(8) 0.069(5) Uani d . . . 1.0 B 2
O O4 0.3923(11) 0.4052(8) 0.2801(8) 0.079(4) Uani d U . . 1.0 B 2
O O5 0.4771(16) 0.3222(10) 0.2569(11) 0.118(7) Uani d U . . 1.0 B 2
O O6 0.3593(13) 0.3062(11) 0.3031(11) 0.128(7) Uani d U . . 1.0 B 2
O O1 0.671(3) 0.528(2) 0.5228(12) 0.128(10) Uani d U P D 0.56(2) C 1
H H1 0.7246 0.5135 0.5198 0.192 Uiso calc U P R 0.56(2) C 1
C C1 0.654(4) 0.522(3) 0.5888(12) 0.129(13) Uani d U P D 0.56(2) C 1
H H1A 0.7077 0.5019 0.6152 0.194 Uiso calc U P R 0.56(2) C 1
H H1B 0.5982 0.4948 0.5906 0.194 Uiso calc U P R 0.56(2) C 1
H H1C 0.6432 0.5667 0.6058 0.194 Uiso calc U P R 0.56(2) C 1
C C2 0.5287(16) 0.528(2) 0.418(2) 0.062(10) Uani d U P D 0.44(2) C 2
H H2J 0.5197 0.576 0.4113 0.092 Uiso calc U P R 0.44(2) C 2
H H2K 0.498 0.514 0.455 0.092 Uiso calc U P R 0.44(2) C 2
H H2L 0.5015 0.5043 0.3788 0.092 Uiso calc U P R 0.44(2) C 2
O O2 0.6263(16) 0.514(2) 0.432(2) 0.119(9) Uani d U P D 0.44(2) C 2
H H2 0.6403 0.5041 0.4711 0.178 Uiso calc U P R 0.44(2) C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
P1 Au1 S1 . . 171.8(3)
P1 Au1 Au3 . . 109.6(2)
S1 Au1 Au3 . . 78.60(15)
P1 Au1 Au2 . . 115.67(13)
S1 Au1 Au2 . . 68.83(13)
Au3 Au1 Au2 . . 51.012(17)
P2 Au2 Au3 . . 176.35(9)
P2 Au2 Au4 . . 118.27(9)
Au3 Au2 Au4 . . 63.077(19)
P2 Au2 Au4 . 3_565 122.57(9)
Au3 Au2 Au4 . 3_565 61.067(18)
Au4 Au2 Au4 . 3_565 55.427(19)
P2 Au2 Au1 . . 114.82(10)
Au3 Au2 Au1 . . 61.76(2)
Au4 Au2 Au1 . . 108.80(2)
Au4 Au2 Au1 3_565 . 120.67(2)
P3 Au3 Au2 . . 165.42(10)
P3 Au3 Au4 . 3_565 123.00(10)
Au2 Au3 Au4 . 3_565 62.664(19)
P3 Au3 Au4 . . 133.36(10)
Au2 Au3 Au4 . . 61.217(18)
Au4 Au3 Au4 3_565 . 55.339(18)
P3 Au3 Au1 . . 102.46(10)
Au2 Au3 Au1 . . 67.23(2)
Au4 Au3 Au1 3_565 . 127.40(3)
Au4 Au3 Au1 . . 111.44(2)
P4 Au4 Au4 . 3_565 176.76(11)
P4 Au4 Au3 . 3_565 115.08(9)
Au4 Au4 Au3 3_565 3_565 63.71(2)
P4 Au4 Au2 . . 115.12(10)
Au4 Au4 Au2 3_565 . 62.66(2)
Au3 Au4 Au2 3_565 . 98.38(2)
P4 Au4 Au2 . 3_565 120.26(10)
Au4 Au4 Au2 3_565 3_565 61.91(2)
Au3 Au4 Au2 3_565 3_565 56.267(18)
Au2 Au4 Au2 . 3_565 124.573(19)
P4 Au4 Au3 . . 120.18(9)
Au4 Au4 Au3 3_565 . 60.95(2)
Au3 Au4 Au3 3_565 . 124.661(18)
Au2 Au4 Au3 . . 55.706(18)
Au2 Au4 Au3 3_565 . 96.29(2)
C1B P1 C1Y . . 114.6(10)
C1B P1 C1A . . 106.3(8)
C1Y P1 C1A . . 99.8(9)
C1B P1 Au1 . . 115.8(6)
C1Y P1 Au1 . . 111.5(7)
C1A P1 Au1 . . 107.3(7)
C1Z P2 C1D . . 106.7(7)
C1Z P2 C1C . . 103.6(7)
C1D P2 C1C . . 104.5(7)
C1Z P2 Au2 . . 110.1(5)
C1D P2 Au2 . . 114.4(5)
C1C P2 Au2 . . 116.5(6)
C1E P3 C3Z . . 107.8(8)
C1E P3 C1F . . 105.4(7)
C3Z P3 C1F . . 104.6(7)
C1E P3 Au3 . . 114.5(6)
C3Z P3 Au3 . . 110.0(5)
C1F P3 Au3 . . 113.9(5)
C1H P4 C1G . . 103.2(8)
C1H P4 C3Y . . 104.7(8)
C1G P4 C3Y . . 104.5(8)
C1H P4 Au4 . . 117.8(5)
C1G P4 Au4 . . 114.5(6)
C3Y P4 Au4 . . 110.8(6)
C1I S1 Au1 . . 108.3(10)
C4I N1 C3I . . 125.(3)
C2A C1A C6A . . 118.(2)
C2A C1A P1 . . 124.5(17)
C6A C1A P1 . . 117.0(17)
C1A C2A C3A . . 124.(2)
C1A C2A H2A . . 117.9
C3A C2A H2A . . 117.9
C4A C3A C2A . . 119.(2)
C4A C3A H3A . . 120.3
C2A C3A H3A . . 120.3
C5A C4A C3A . . 117.(2)
C5A C4A H4A . . 121.7
C3A C4A H4A . . 121.7
C4A C5A C6A . . 125.(2)
C4A C5A H5A . . 117.5
C6A C5A H5A . . 117.5
C5A C6A C1A . . 116.(2)
C5A C6A H6A . . 121.8
C1A C6A H6A . . 121.8
C6B C1B C2B . . 117.4(19)
C6B C1B P1 . . 123.1(16)
C2B C1B P1 . . 119.3(14)
C3B C2B C1B . . 120.5(17)
C3B C2B H2B . . 119.7
C1B C2B H2B . . 119.7
C2B C3B C4B . . 120.(2)
C2B C3B H3B . . 119.8
C4B C3B H3B . . 119.8
C5B C4B C3B . . 118.(2)
C5B C4B H4B . . 120.8
C3B C4B H4B . . 120.8
C6B C5B C4B . . 121.(2)
C6B C5B H5B . . 119.7
C4B C5B H5B . . 119.7
C5B C6B C1B . . 123.(2)
C5B C6B H6B . . 118.7
C1B C6B H6B . . 118.7
C2C C1C C6C . . 120.5(16)
C2C C1C P2 . . 118.4(13)
C6C C1C P2 . . 120.8(13)
C1C C2C C3C . . 118.9(18)
C1C C2C H2C . . 120.5
C3C C2C H2C . . 120.5
C4C C3C C2C . . 120.4(19)
C4C C3C H3C . . 119.8
C2C C3C H3C . . 119.8
C5C C4C C3C . . 121.3(19)
C5C C4C H4C . . 119.3
C3C C4C H4C . . 119.3
C4C C5C C6C . . 119.(2)
C4C C5C H5C . . 120.7
C6C C5C H5C . . 120.7
C5C C6C C1C . . 120.0(18)
C5C C6C H6C . . 120.0
C1C C6C H6C . . 120.0
C2D C1D C6D . . 118.9(14)
C2D C1D P2 . . 119.3(11)
C6D C1D P2 . . 121.8(12)
C3D C2D C1D . . 120.9(16)
C3D C2D H2D . . 119.6
C1D C2D H2D . . 119.6
C2D C3D C4D . . 119.2(17)
C2D C3D H3D . . 120.4
C4D C3D H3D . . 120.4
C5D C4D C3D . . 120.4(16)
C5D C4D H4D . . 119.8
C3D C4D H4D . . 119.8
C4D C5D C6D . . 122.6(16)
C4D C5D H5D . . 118.7
C6D C5D H5D . . 118.7
C5D C6D C1D . . 118.0(16)
C5D C6D H6D . . 121.0
C1D C6D H6D . . 121.0
C6E C1E C2E . . 119.0(16)
C6E C1E P3 . . 122.5(13)
C2E C1E P3 . . 118.5(14)
C1E C2E C3E . . 121.0(19)
C1E C2E H2E . . 119.5
C3E C2E H2E . . 119.5
C4E C3E C2E . . 121.(2)
C4E C3E H3E . . 119.6
C2E C3E H3E . . 119.6
C3E C4E C5E . . 120.(2)
C3E C4E H4E . . 120.0
C5E C4E H4E . . 120.0
C6E C5E C4E . . 119.(2)
C6E C5E H5E . . 120.4
C4E C5E H5E . . 120.4
C1E C6E C5E . . 119.8(18)
C1E C6E H6E . . 120.1
C5E C6E H6E . . 120.1
C2F C1F C6F . . 116.4(16)
C2F C1F P3 . . 125.2(13)
C6F C1F P3 . . 118.3(13)
C1F C2F C3F . . 123.0(17)
C1F C2F H2F . . 118.5
C3F C2F H2F . . 118.5
C2F C3F C4F . . 119.9(17)
C2F C3F H3F . . 120.1
C4F C3F H3F . . 120.1
C5F C4F C3F . . 118.5(18)
C5F C4F H4F . . 120.8
C3F C4F H4F . . 120.8
C4F C5F C6F . . 121.4(19)
C4F C5F H5F . . 119.3
C6F C5F H5F . . 119.3
C1F C6F C5F . . 120.8(18)
C1F C6F H6F . . 119.6
C5F C6F H6F . . 119.6
C6G C1G C2G . . 119.6(16)
C6G C1G P4 . . 119.9(12)
C2G C1G P4 . . 120.5(14)
C3G C2G C1G . . 119.5(18)
C3G C2G H2G . . 120.3
C1G C2G H2G . . 120.3
C4G C3G C2G . . 119.2(17)
C4G C3G H3G . . 120.4
C2G C3G H3G . . 120.4
C3G C4G C5G . . 123.9(18)
C3G C4G H4G . . 118.1
C5G C4G H4G . . 118.1
C4G C5G C6G . . 115.8(19)
C4G C5G H5G . . 122.1
C6G C5G H5G . . 122.1
C1G C6G C5G . . 122.0(17)
C1G C6G H6G . . 119.0
C5G C6G H6G . . 119.0
C6H C1H C2H . . 120.3(15)
C6H C1H P4 . . 118.0(13)
C2H C1H P4 . . 121.7(13)
C3H C2H C1H . . 120.6(17)
C3H C2H H2H . . 119.7
C1H C2H H2H . . 119.7
C2H C3H C4H . . 119.8(18)
C2H C3H H3H . . 120.1
C4H C3H H3H . . 120.1
C5H C4H C3H . . 120.5(18)
C5H C4H H4H . . 119.8
C3H C4H H4H . . 119.8
C4H C5H C6H . . 120.7(19)
C4H C5H H5H . . 119.6
C6H C5H H5H . . 119.6
C1H C6H C5H . . 118.1(17)
C1H C6H H6H . . 121.0
C5H C6H H6H . . 121.0
C5I C1I C2I . . 117.(3)
C5I C1I S1 . . 126.(2)
C2I C1I S1 . . 117.(2)
C3I C2I C1I . . 117.(3)
C3I C2I H2I . . 121.6
C1I C2I H2I . . 121.6
N1 C3I C2I . . 124.(3)
N1 C3I H3I . . 117.8
C2I C3I H3I . . 117.8
N1 C4I C5I . . 114.(3)
N1 C4I H4I . . 123.1
C5I C4I H4I . . 123.1
C1I C5I C4I . . 123.(3)
C1I C5I H5I . . 118.4
C4I C5I H5I . . 118.4
C2Y C1Y P1 . . 104.6(14)
C2Y C1Y H1Y1 . . 110.8
P1 C1Y H1Y1 . . 110.8
C2Y C1Y H1Y2 . . 110.8
P1 C1Y H1Y2 . . 110.8
H1Y1 C1Y H1Y2 . . 108.9
C1Y C2Y C3Y . . 107.2(16)
C1Y C2Y H2Y1 . . 110.3
C3Y C2Y H2Y1 . . 110.3
C1Y C2Y H2Y2 . . 110.3
C3Y C2Y H2Y2 . . 110.3
H2Y1 C2Y H2Y2 . . 108.5
C2Y C3Y P4 . . 104.8(11)
C2Y C3Y H3Y1 . . 110.8
P4 C3Y H3Y1 . . 110.8
C2Y C3Y H3Y2 . . 110.8
P4 C3Y H3Y2 . . 110.8
H3Y1 C3Y H3Y2 . . 108.9
C2Z C1Z P2 3_565 . 114.6(10)
C2Z C1Z H1Z1 3_565 . 108.6
P2 C1Z H1Z1 . . 108.6
C2Z C1Z H1Z2 3_565 . 108.6
P2 C1Z H1Z2 . . 108.6
H1Z1 C1Z H1Z2 . . 107.6
C1Z C2Z C3Z 3_565 . 113.5(11)
C1Z C2Z H2Z1 3_565 . 108.9
C3Z C2Z H2Z1 . . 108.9
C1Z C2Z H2Z2 3_565 . 108.9
C3Z C2Z H2Z2 . . 108.9
H2Z1 C2Z H2Z2 . . 107.7
C2Z C3Z P3 . . 114.3(9)
C2Z C3Z H3Z1 . . 108.7
P3 C3Z H3Z1 . . 108.7
C2Z C3Z H3Z2 . . 108.7
P3 C3Z H3Z2 . . 108.7
H3Z1 C3Z H3Z2 . . 107.6
O6 N2 O4 . . 125.(3)
O6 N2 O5 . . 120.(2)
O4 N2 O5 . . 115.0(17)
C1 O1 H1 . . 109.5
O1 C1 H1A . . 109.5
O1 C1 H1B . . 109.5
H1A C1 H1B . . 109.5
O1 C1 H1C . . 109.5
H1A C1 H1C . . 109.5
H1B C1 H1C . . 109.5
O2 C2 H2J . . 109.5
O2 C2 H2K . . 109.5
H2J C2 H2K . . 109.5
O2 C2 H2L . . 109.5
H2J C2 H2L . . 109.5
H2K C2 H2L . . 109.5
C2 O2 H2 . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Au1 P1 . 2.267(5)
Au1 S1 . 2.320(5)
Au1 Au3 . 3.0101(9)
Au1 Au2 . 3.1505(8)
Au2 P2 . 2.330(4)
Au2 Au3 . 2.6558(8)
Au2 Au4 . 2.8175(7)
Au2 Au4 3_565 2.8368(7)
Au3 P3 . 2.321(4)
Au3 Au4 3_565 2.7948(7)
Au3 Au4 . 2.8663(7)
Au4 P4 . 2.302(3)
Au4 Au4 3_565 2.6296(9)
Au4 Au3 3_565 2.7949(7)
Au4 Au2 3_565 2.8368(7)
P1 C1B . 1.81(2)
P1 C1Y . 1.82(2)
P1 C1A . 1.98(2)
P2 C1Z . 1.820(15)
P2 C1D . 1.823(15)
P2 C1C . 1.839(15)
P3 C1E . 1.806(16)
P3 C3Z . 1.819(14)
P3 C1F . 1.845(16)
P4 C1H . 1.819(15)
P4 C1G . 1.819(17)
P4 C3Y . 1.821(17)
S1 C1I . 1.70(3)
N1 C4I . 1.23(4)
N1 C3I . 1.32(3)
C1A C2A . 1.25(3)
C1A C6A . 1.42(3)
C2A C3A . 1.41(3)
C2A H2A . 0.95
C3A C4A . 1.35(3)
C3A H3A . 0.95
C4A C5A . 1.32(3)
C4A H4A . 0.95
C5A C6A . 1.38(3)
C5A H5A . 0.95
C6A H6A . 0.95
C1B C6B . 1.37(3)
C1B C2B . 1.42(3)
C2B C3B . 1.37(3)
C2B H2B . 0.95
C3B C4B . 1.40(3)
C3B H3B . 0.95
C4B C5B . 1.40(3)
C4B H4B . 0.95
C5B C6B . 1.35(3)
C5B H5B . 0.95
C6B H6B . 0.95
C1C C2C . 1.36(2)
C1C C6C . 1.40(2)
C2C C3C . 1.39(2)
C2C H2C . 0.95
C3C C4C . 1.38(3)
C3C H3C . 0.95
C4C C5C . 1.35(3)
C4C H4C . 0.95
C5C C6C . 1.39(2)
C5C H5C . 0.95
C6C H6C . 0.95
C1D C2D . 1.39(2)
C1D C6D . 1.41(2)
C2D C3D . 1.37(2)
C2D H2D . 0.95
C3D C4D . 1.40(2)
C3D H3D . 0.95
C4D C5D . 1.31(2)
C4D H4D . 0.95
C5D C6D . 1.39(2)
C5D H5D . 0.95
C6D H6D . 0.95
C1E C6E . 1.37(3)
C1E C2E . 1.38(2)
C2E C3E . 1.38(2)
C2E H2E . 0.95
C3E C4E . 1.31(3)
C3E H3E . 0.95
C4E C5E . 1.42(3)
C4E H4E . 0.95
C5E C6E . 1.40(2)
C5E H5E . 0.95
C6E H6E . 0.95
C1F C2F . 1.36(2)
C1F C6F . 1.39(2)
C2F C3F . 1.36(2)
C2F H2F . 0.95
C3F C4F . 1.39(3)
C3F H3F . 0.95
C4F C5F . 1.33(3)
C4F H4F . 0.95
C5F C6F . 1.39(2)
C5F H5F . 0.95
C6F H6F . 0.95
C1G C6G . 1.35(2)
C1G C2G . 1.41(2)
C2G C3G . 1.37(2)
C2G H2G . 0.95
C3G C4G . 1.36(3)
C3G H3G . 0.95
C4G C5G . 1.37(3)
C4G H4G . 0.95
C5G C6G . 1.42(2)
C5G H5G . 0.95
C6G H6G . 0.95
C1H C6H . 1.36(2)
C1H C2H . 1.38(2)
C2H C3H . 1.37(2)
C2H H2H . 0.95
C3H C4H . 1.37(3)
C3H H3H . 0.95
C4H C5H . 1.34(3)
C4H H4H . 0.95
C5H C6H . 1.42(2)
C5H H5H . 0.95
C6H H6H . 0.95
C1I C5I . 1.31(3)
C1I C2I . 1.43(4)
C2I C3I . 1.36(4)
C2I H2I . 0.95
C3I H3I . 0.95
C4I C5I . 1.55(4)
C4I H4I . 0.95
C5I H5I . 0.95
C1Y C2Y . 1.45(3)
C1Y H1Y1 . 0.99
C1Y H1Y2 . 0.99
C2Y C3Y . 1.71(2)
C2Y H2Y1 . 0.99
C2Y H2Y2 . 0.99
C3Y H3Y1 . 0.99
C3Y H3Y2 . 0.99
C1Z C2Z 3_565 1.505(19)
C1Z H1Z1 . 0.99
C1Z H1Z2 . 0.99
C2Z C1Z 3_565 1.505(19)
C2Z C3Z . 1.55(2)
C2Z H2Z1 . 0.99
C2Z H2Z2 . 0.99
C3Z H3Z1 . 0.99
C3Z H3Z2 . 0.99
N2 O6 . 1.12(2)
N2 O4 . 1.27(2)
N2 O5 . 1.30(3)
O1 C1 . 1.4300(10)
O1 H1 . 0.84
C1 H1A . 0.98
C1 H1B . 0.98
C1 H1C . 0.98
C2 O2 . 1.4299(11)
C2 H2J . 0.98
C2 H2K . 0.98
C2 H2L . 0.98
O2 H2 . 0.84
