#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:44:12 +0200 (dom 07 de ago de 2016) $
#$Revision: 185675 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/57/7225759.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_7225759
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            'C121 H122 Au8 B2 Cl4 F8 N2 O P8 S2'
_chemical_formula_weight         3823.23
_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
_audit_update_record
;
2016-04-28 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.277(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.432(6)
_cell_length_b                   17.913(3)
_cell_length_c                   24.121(4)
_cell_measurement_reflns_used    3582
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.20
_cell_volume                     14115(4)
_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_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0711
_diffrn_reflns_av_unetI/netI     0.1175
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24289
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.25
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    8.531
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.22
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7216
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.443
_refine_diff_density_min         -3.480
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         12217
_refine_ls_number_restraints     1001
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0659
_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)+(0.1081P)²+0.5072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.2099
_reflns_number_gt                7689
_reflns_number_total             12217
_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_original_cell_volume        14115.(4)
_cod_database_code               7225759
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.84287(2) 0.12460(4) 0.90315(3) 0.0329(2) Uani d U . . 1.0 . .
Au Au2 0.78318(2) 0.12726(4) 0.98389(3) 0.0271(2) Uani d U . . 1.0 . .
Au Au3 0.80878(2) 0.25742(4) 0.95179(3) 0.0285(2) Uani d U . . 1.0 . .
Au Au4 0.72446(2) 0.24494(4) 0.95033(3) 0.02676(19) Uani d U . . 1.0 . .
P P1 0.8043(2) 0.0960(3) 0.8164(2) 0.0565(17) Uani d U . D 1.0 . .
P P2 0.77969(16) 0.0055(3) 1.01680(19) 0.0316(11) Uani d U . . 1.0 . .
P P3 0.83637(15) 0.3687(3) 0.92744(18) 0.0293(11) Uani d U . . 1.0 . .
P P4 0.67986(17) 0.2398(3) 0.86307(19) 0.0369(12) Uani d U . D 1.0 . .
S S1 0.89155(19) 0.1398(3) 0.9864(2) 0.0505(14) Uani d U . . 1.0 . .
C C1A 0.7912(7) -0.0012(11) 0.8092(8) 0.047(4) Uani d U . . 1.0 . .
C C2A 0.8159(7) -0.0528(11) 0.8485(8) 0.046(5) Uani d U . . 1.0 . .
H H2A 0.8389 -0.0353 0.8756 0.055 Uiso calc U . R 1.0 . .
C C3A 0.8054(7) -0.1293(11) 0.8463(8) 0.048(5) Uani d U . . 1.0 . .
H H3A 0.8193 -0.163 0.8742 0.057 Uiso calc U . R 1.0 . .
C C4A 0.7752(6) -0.1538(12) 0.8037(8) 0.043(4) Uani d U . . 1.0 . .
H H4A 0.7708 -0.2061 0.7992 0.052 Uiso calc U . R 1.0 . .
C C5A 0.7503(7) -0.1059(12) 0.7663(9) 0.051(5) Uani d U . . 1.0 . .
H H5A 0.7274 -0.1247 0.7397 0.062 Uiso calc U . R 1.0 . .
C C6A 0.7594(7) -0.0291(12) 0.7683(9) 0.050(5) Uani d U . . 1.0 . .
H H6A 0.7436 0.0037 0.7413 0.061 Uiso calc U . R 1.0 . .
C C1B 0.8377(6) 0.1173(10) 0.7600(7) 0.083(6) Uani d U . G 1.0 . .
C C2B 0.8798(7) 0.1145(10) 0.7798(6) 0.097(7) Uani d U . G 1.0 . .
H H2B 0.8909 0.1039 0.8186 0.117 Uiso calc U . R 1.0 . .
C C3B 0.9058(5) 0.1272(11) 0.7428(9) 0.118(8) Uani d U . G 1.0 . .
H H3B 0.9346 0.1253 0.7563 0.142 Uiso calc U . R 1.0 . .
C C4B 0.8896(7) 0.1427(11) 0.6860(8) 0.121(8) Uani d U . G 1.0 . .
H H4B 0.9073 0.1514 0.6607 0.145 Uiso calc U . R 1.0 . .
C C5B 0.8474(7) 0.1455(10) 0.6662(5) 0.080(6) Uani d U . G 1.0 . .
H H5B 0.8363 0.1561 0.6274 0.096 Uiso calc U . R 1.0 . .
C C6B 0.8214(5) 0.1328(10) 0.7032(7) 0.106(7) Uani d U . G 1.0 . .
H H6B 0.7926 0.1347 0.6897 0.127 Uiso calc U . R 1.0 . .
C C1C 0.7417(6) -0.0551(10) 0.9746(7) 0.034(4) Uani d U . . 1.0 . .
C C2C 0.7298(7) -0.0433(12) 0.9176(7) 0.043(4) Uani d U . . 1.0 . .
H H2C 0.7406 -0.0015 0.9015 0.052 Uiso calc U . R 1.0 . .
C C3C 0.7029(7) -0.0893(12) 0.8825(9) 0.051(5) Uani d U . . 1.0 . .
H H3C 0.6942 -0.0776 0.8434 0.061 Uiso calc U . R 1.0 . .
C C4C 0.6888(7) -0.1517(12) 0.9040(9) 0.055(5) Uani d U . . 1.0 . .
H H4C 0.671 -0.1852 0.8799 0.066 Uiso calc U . R 1.0 . .
C C5C 0.7005(8) -0.1657(13) 0.9607(10) 0.064(5) Uani d U . . 1.0 . .
H H5C 0.6906 -0.2088 0.9763 0.077 Uiso calc U . R 1.0 . .
C C6C 0.7270(7) -0.1171(10) 0.9959(8) 0.047(5) Uani d U . . 1.0 . .
H H6C 0.7349 -0.1275 1.0354 0.057 Uiso calc U . R 1.0 . .
C C1D 0.8272(7) -0.0452(11) 1.0249(8) 0.039(4) Uani d U . . 1.0 . .
C C2D 0.8296(6) -0.1153(10) 0.9971(8) 0.038(4) Uani d U . . 1.0 . .
H H2D 0.8063 -0.1377 0.9736 0.046 Uiso calc U . R 1.0 . .
C C3D 0.8679(7) -0.1488(11) 1.0063(8) 0.046(5) Uani d U . . 1.0 . .
H H3D 0.8691 -0.1972 0.9908 0.055 Uiso calc U . R 1.0 . .
C C4D 0.9025(7) -0.1204(12) 1.0343(9) 0.055(5) Uani d U . . 1.0 . .
H H4D 0.9275 -0.1465 1.0366 0.066 Uiso calc U . R 1.0 . .
C C5D 0.9018(7) -0.0478(13) 1.0617(10) 0.056(5) Uani d U . . 1.0 . .
H H5D 0.9259 -0.0253 1.0833 0.067 Uiso calc U . R 1.0 . .
C C6D 0.8624(7) -0.0125(12) 1.0541(9) 0.048(5) Uani d U . . 1.0 . .
H H6D 0.8608 0.0356 1.07 0.057 Uiso calc U . R 1.0 . .
C C1E 0.8856(6) 0.3935(11) 0.9722(8) 0.038(4) Uani d U . . 1.0 . .
C C2E 0.9025(8) 0.4636(14) 0.9676(10) 0.066(6) Uani d U . . 1.0 . .
H H2E 0.888 0.5015 0.9441 0.079 Uiso calc U . R 1.0 . .
C C3E 0.9417(9) 0.4748(16) 0.9992(11) 0.083(6) Uani d U . . 1.0 . .
H H3E 0.9573 0.5156 0.9901 0.1 Uiso calc U . R 1.0 . .
C C4E 0.9584(8) 0.4290(15) 1.0429(11) 0.069(6) Uani d U . . 1.0 . .
H H4E 0.9831 0.4433 1.0682 0.083 Uiso calc U . R 1.0 . .
C C5E 0.9404(7) 0.3631(13) 1.0510(9) 0.055(5) Uani d U . . 1.0 . .
H H5E 0.9524 0.3308 1.0812 0.066 Uiso calc U . R 1.0 . .
C C6E 0.9044(6) 0.3442(11) 1.0144(8) 0.039(4) Uani d U . . 1.0 . .
H H6E 0.8922 0.2971 1.018 0.046 Uiso calc U . R 1.0 . .
C C1F 0.8439(6) 0.3785(10) 0.8550(7) 0.034(4) Uani d U . . 1.0 . .
C C2F 0.8456(6) 0.4487(11) 0.8301(8) 0.040(4) Uani d U . . 1.0 . .
H H2F 0.8393 0.4924 0.8489 0.048 Uiso calc U . R 1.0 . .
C C3F 0.8565(6) 0.4544(11) 0.7785(7) 0.042(4) Uani d U . . 1.0 . .
H H3F 0.8579 0.5022 0.762 0.05 Uiso calc U . R 1.0 . .
C C4F 0.8656(7) 0.3898(12) 0.7496(8) 0.048(5) Uani d U . . 1.0 . .
H H4F 0.8727 0.3936 0.7135 0.058 Uiso calc U . R 1.0 . .
C C5F 0.8641(6) 0.3214(11) 0.7751(8) 0.040(4) Uani d U . . 1.0 . .
H H5F 0.8706 0.2775 0.7568 0.048 Uiso calc U . R 1.0 . .
C C6F 0.8532(6) 0.3160(11) 0.8264(7) 0.035(4) Uani d U . . 1.0 . .
H H6F 0.852 0.2681 0.8428 0.042 Uiso calc U . R 1.0 . .
C C1G 0.6437(4) 0.3167(7) 0.8445(6) 0.043(4) Uani d U . G 1.0 . .
C C2G 0.6083(4) 0.3171(7) 0.8661(5) 0.054(5) Uani d U . G 1.0 . .
H H2G 0.604 0.2793 0.8918 0.065 Uiso calc U . R 1.0 . .
C C3G 0.5792(4) 0.3729(9) 0.8501(6) 0.060(5) Uani d U . G 1.0 . .
H H3G 0.555 0.3732 0.8648 0.072 Uiso calc U . R 1.0 . .
C C4G 0.5855(5) 0.4283(7) 0.8125(7) 0.072(6) Uani d U . G 1.0 . .
H H4G 0.5656 0.4664 0.8016 0.087 Uiso calc U . R 1.0 . .
C C5G 0.6209(5) 0.4279(7) 0.7909(6) 0.079(6) Uani d U . G 1.0 . .
H H5G 0.6252 0.4658 0.7652 0.095 Uiso calc U . R 1.0 . .
C C6G 0.6500(4) 0.3721(9) 0.8069(6) 0.064(5) Uani d U . G 1.0 . .
H H6G 0.6742 0.3719 0.7922 0.077 Uiso calc U . R 1.0 . .
C C1H 0.6476(7) 0.1558(12) 0.8528(9) 0.052(5) Uani d U . . 1.0 . .
C C2H 0.6157(8) 0.1513(15) 0.8030(10) 0.071(6) Uani d U . . 1.0 . .
H H2H 0.6114 0.1885 0.7743 0.085 Uiso calc U . R 1.0 . .
C C3H 0.5908(8) 0.0862(14) 0.8002(11) 0.075(6) Uani d U . . 1.0 . .
H H3H 0.5683 0.0797 0.7691 0.09 Uiso calc U . R 1.0 . .
C C4H 0.5991(8) 0.0316(14) 0.8428(10) 0.065(6) Uani d U . . 1.0 . .
H H4H 0.5815 -0.0105 0.84 0.078 Uiso calc U . R 1.0 . .
C C5H 0.6309(7) 0.0360(13) 0.8874(10) 0.056(5) Uani d U . . 1.0 . .
H H5H 0.6365 -0.0036 0.9142 0.067 Uiso calc U . R 1.0 . .
C C6H 0.6555(7) 0.0997(13) 0.8940(10) 0.057(5) Uani d U . . 1.0 . .
H H6H 0.6774 0.1049 0.9261 0.068 Uiso calc U . R 1.0 . .
C C1I 0.9345(5) 0.1794(10) 0.9693(10) 0.080(6) Uani d U . G 1.0 . .
C C2I 0.9668(7) 0.1853(11) 1.0161(7) 0.106(7) Uani d U . G 1.0 . .
H H2I 0.9646 0.1632 1.0512 0.127 Uiso calc U . R 1.0 . .
C C3I 1.0022(6) 0.2233(12) 1.0117(9) 0.113(8) Uani d U . G 1.0 . .
H H3I 1.0242 0.2273 1.0437 0.136 Uiso calc U . R 1.0 . .
N N1 1.0054(6) 0.2555(10) 0.9604(11) 0.121(7) Uani d U . G 1.0 . .
H H6I 1.0278 0.2796 0.9576 0.146 Uiso calc U . R 1.0 . .
C C4I 0.9731(8) 0.2496(11) 0.9135(8) 0.126(8) Uani d U . G 1.0 . .
H H4I 0.9753 0.2716 0.8784 0.151 Uiso calc U . R 1.0 . .
C C5I 0.9377(6) 0.2116(12) 0.9179(8) 0.109(8) Uani d U . G 1.0 . .
H H5I 0.9157 0.2075 0.8859 0.131 Uiso calc U . R 1.0 . .
C C1Y 0.7508(7) 0.1300(16) 0.8106(16) 0.042(6) Uani d U P D 0.50(2) A 1
H H1Y1 0.7332 0.1135 0.7743 0.05 Uiso calc U P R 0.50(2) A 1
H H1Y2 0.7393 0.1102 0.8422 0.05 Uiso calc U P R 0.50(2) A 1
C C2Y 0.7530(7) 0.2155(16) 0.8132(15) 0.037(6) Uani d U P D 0.50(2) A 1
H H2Y1 0.7694 0.2327 0.8502 0.045 Uiso calc U P R 0.50(2) A 1
H H2Y2 0.7651 0.2358 0.7823 0.045 Uiso calc U P R 0.50(2) A 1
C C4Y 0.7639(9) 0.1591(19) 0.7845(13) 0.042(6) Uani d U P D 0.50(2) A 2
H H4Y1 0.7746 0.2106 0.7842 0.05 Uiso calc U P R 0.50(2) A 2
H H4Y2 0.7521 0.1439 0.7449 0.05 Uiso calc U P R 0.50(2) A 2
C C5Y 0.7313(11) 0.1551(15) 0.8206(14) 0.036(6) Uani d U P D 0.50(2) A 2
H H5Y1 0.7438 0.15 0.8615 0.044 Uiso calc U P R 0.50(2) A 2
H H5Y2 0.7119 0.1134 0.8087 0.044 Uiso calc U P DR 0.50(2) A 2
C C3Y 0.7085(6) 0.2383(11) 0.8060(7) 0.048(4) Uani d U . D 1.0 . .
H H3Y1 0.6929 0.2054 0.776 0.058 Uiso calc U . DR 1.0 A 1
H H3Y2 0.7065 0.2893 0.7899 0.058 Uiso calc U . R 1.0 A 1
C C1Z 0.7713(6) 0.0051(9) 1.0894(7) 0.031(4) Uani d U . . 1.0 . .
H H1Z1 0.7613 -0.0449 1.0976 0.037 Uiso calc U . R 1.0 . .
H H1Z2 0.7978 0.0136 1.116 0.037 Uiso calc U . R 1.0 . .
C C2Z 0.7593(5) 0.4363(9) 0.8991(7) 0.028(4) Uani d U . . 1.0 . .
H H2Z1 0.7614 0.4397 0.8588 0.034 Uiso calc U . R 1.0 . .
H H2Z2 0.7488 0.386 0.9052 0.034 Uiso calc U . R 1.0 . .
C C3Z 0.8023(5) 0.4449(9) 0.9366(7) 0.029(4) Uani d U . . 1.0 . .
H H3Z1 0.8 0.447 0.9769 0.035 Uiso calc U . R 1.0 . .
H H3Z2 0.8142 0.4927 0.9274 0.035 Uiso calc U . R 1.0 . .
B B1 0.3224(12) 0.153(2) 0.8703(15) 0.080(8) Uani d U . . 1.0 . .
F F1 0.3458(5) 0.1126(7) 0.9067(5) 0.079(5) Uani d U . . 1.0 . .
F F2 0.2983(6) 0.2048(9) 0.8938(7) 0.111(6) Uani d U . . 1.0 . .
F F3 0.2927(7) 0.1000(10) 0.8412(10) 0.153(8) Uani d U . . 1.0 . .
F F4 0.3357(5) 0.1893(10) 0.8298(6) 0.101(5) Uani d U . . 1.0 . .
C C1 0.986(2) 0.472(4) 0.780(2) 0.12(2) Uani d U P D 0.5 B -1
H H1A 0.9617 0.4738 0.749 0.182 Uiso calc U P R 0.5 B -1
H H1B 1.0059 0.4366 0.7701 0.182 Uiso calc U P R 0.5 B -1
H H1C 0.9987 0.5222 0.7845 0.182 Uiso calc U P R 0.5 B -1
O O1 0.9750(16) 0.450(3) 0.8317(19) 0.151(18) Uani d U P D 0.5 B -1
H H1 0.9781 0.486 0.8544 0.226 Uiso calc U P R 0.5 B -1
C C6 0.477(3) 0.534(6) 0.850(6) 0.66(3) Uani d U . D 1.0 . .
H H6J 0.457 0.5136 0.817 0.794 Uiso calc U . R 1.0 . .
H H6K 0.4609 0.5719 0.8664 0.794 Uiso calc U . R 1.0 . .
Cl Cl1 0.4800(17) 0.459(3) 0.900(2) 0.75(3) Uani d U . D 1.0 . .
Cl Cl2 0.5089(14) 0.589(3) 0.8182(18) 0.58(2) Uani d U . D 1.0 . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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'
Cl Cl 0.1484 0.1585 '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'
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 . . 169.1(2)
P1 Au1 Au3 . . 110.67(14)
S1 Au1 Au3 . . 79.76(14)
P1 Au1 Au2 . . 105.65(19)
S1 Au1 Au2 . . 83.11(14)
Au3 Au1 Au2 . . 52.00(2)
P2 Au2 Au3 . . 164.35(14)
P2 Au2 Au4 . 7_657 123.29(11)
Au3 Au2 Au4 . 7_657 61.70(3)
P2 Au2 Au4 . . 134.46(13)
Au3 Au2 Au4 . . 61.15(3)
Au4 Au2 Au4 7_657 . 55.04(3)
P2 Au2 Au1 . . 106.72(12)
Au3 Au2 Au1 . . 62.32(2)
Au4 Au2 Au1 7_657 . 121.12(3)
Au4 Au2 Au1 . . 109.23(3)
P3 Au3 Au2 . . 175.47(13)
P3 Au3 Au4 . 7_657 118.25(11)
Au2 Au3 Au4 . 7_657 62.16(2)
P3 Au3 Au4 . . 120.93(13)
Au2 Au3 Au4 . . 63.31(3)
Au4 Au3 Au4 7_657 . 55.78(3)
P3 Au3 Au1 . . 112.30(12)
Au2 Au3 Au1 . . 65.69(3)
Au4 Au3 Au1 7_657 . 124.72(3)
Au4 Au3 Au1 . . 113.34(3)
P4 Au4 Au4 . 7_657 178.33(14)
P4 Au4 Au3 . 7_657 118.06(13)
Au4 Au4 Au3 7_657 7_657 62.21(3)
P4 Au4 Au3 . . 117.70(13)
Au4 Au4 Au3 7_657 . 62.02(3)
Au3 Au4 Au3 7_657 . 124.22(3)
P4 Au4 Au2 . 7_657 115.21(12)
Au4 Au4 Au2 7_657 7_657 63.43(3)
Au3 Au4 Au2 7_657 7_657 56.13(2)
Au3 Au4 Au2 . 7_657 97.95(3)
P4 Au4 Au2 . . 119.82(12)
Au4 Au4 Au2 7_657 . 61.53(3)
Au3 Au4 Au2 7_657 . 96.92(3)
Au3 Au4 Au2 . . 55.54(2)
Au2 Au4 Au2 7_657 . 124.96(3)
C1A P1 C4Y . . 114.9(15)
C1A P1 C1Y . . 95.7(12)
C1A P1 C1B . . 106.5(8)
C4Y P1 C1B . . 93.8(12)
C1Y P1 C1B . . 123.9(13)
C1A P1 Au1 . . 112.8(7)
C4Y P1 Au1 . . 118.6(12)
C1Y P1 Au1 . . 110.0(12)
C1B P1 Au1 . . 107.4(7)
C1D P2 C1C . . 104.8(9)
C1D P2 C1Z . . 101.8(8)
C1C P2 C1Z . . 107.6(8)
C1D P2 Au2 . . 113.7(7)
C1C P2 Au2 . . 116.7(6)
C1Z P2 Au2 . . 111.0(6)
C3Z P3 C1E . . 104.8(9)
C3Z P3 C1F . . 105.2(8)
C1E P3 C1F . . 104.6(8)
C3Z P3 Au3 . . 108.6(6)
C1E P3 Au3 . . 114.6(6)
C1F P3 Au3 . . 117.8(6)
C1G P4 C3Y . . 104.6(8)
C1G P4 C1H . . 104.2(9)
C3Y P4 C1H . . 105.7(10)
C1G P4 Au4 . . 117.4(5)
C3Y P4 Au4 . . 110.2(7)
C1H P4 Au4 . . 113.8(7)
C1I S1 Au1 . . 107.9(8)
C6A C1A C2A . . 119.(2)
C6A C1A P1 . . 123.7(17)
C2A C1A P1 . . 117.5(16)
C3A C2A C1A . . 119.(2)
C3A C2A H2A . . 120.3
C1A C2A H2A . . 120.3
C4A C3A C2A . . 118.9(19)
C4A C3A H3A . . 120.6
C2A C3A H3A . . 120.6
C3A C4A C5A . . 123.(2)
C3A C4A H4A . . 118.6
C5A C4A H4A . . 118.6
C4A C5A C6A . . 119.(2)
C4A C5A H5A . . 120.4
C6A C5A H5A . . 120.4
C1A C6A C5A . . 120.(2)
C1A C6A H6A . . 119.8
C5A C6A H6A . . 119.8
C2B C1B C6B . . 120.0
C2B C1B P1 . . 116.0(12)
C6B C1B P1 . . 124.0(12)
C1B C2B C3B . . 120.0
C1B C2B H2B . . 120.0
C3B C2B H2B . . 120.0
C4B C3B C2B . . 120.0
C4B C3B H3B . . 120.0
C2B C3B H3B . . 120.0
C3B C4B C5B . . 120.0
C3B C4B H4B . . 120.0
C5B C4B H4B . . 120.0
C4B C5B C6B . . 120.0
C4B C5B H5B . . 120.0
C6B C5B H5B . . 120.0
C5B C6B C1B . . 120.0
C5B C6B H6B . . 120.0
C1B C6B H6B . . 120.0
C6C C1C C2C . . 117.1(19)
C6C C1C P2 . . 123.0(15)
C2C C1C P2 . . 119.6(15)
C1C C2C C3C . . 123.(2)
C1C C2C H2C . . 118.6
C3C C2C H2C . . 118.6
C4C C3C C2C . . 120.(2)
C4C C3C H3C . . 120.2
C2C C3C H3C . . 120.2
C3C C4C C5C . . 119.(2)
C3C C4C H4C . . 120.5
C5C C4C H4C . . 120.5
C4C C5C C6C . . 121.(2)
C4C C5C H5C . . 119.7
C6C C5C H5C . . 119.7
C1C C6C C5C . . 120.9(19)
C1C C6C H6C . . 119.6
C5C C6C H6C . . 119.6
C6D C1D C2D . . 119.1(19)
C6D C1D P2 . . 118.8(15)
C2D C1D P2 . . 121.8(17)
C3D C2D C1D . . 116.(2)
C3D C2D H2D . . 121.8
C1D C2D H2D . . 121.8
C4D C3D C2D . . 127.(2)
C4D C3D H3D . . 116.6
C2D C3D H3D . . 116.6
C3D C4D C5D . . 119.(2)
C3D C4D H4D . . 120.6
C5D C4D H4D . . 120.6
C6D C5D C4D . . 116.(2)
C6D C5D H5D . . 122.1
C4D C5D H5D . . 122.1
C1D C6D C5D . . 123.(2)
C1D C6D H6D . . 118.5
C5D C6D H6D . . 118.5
C6E C1E C2E . . 120.(2)
C6E C1E P3 . . 119.2(14)
C2E C1E P3 . . 120.4(15)
C3E C2E C1E . . 116.(2)
C3E C2E H2E . . 121.9
C1E C2E H2E . . 121.9
C4E C3E C2E . . 122.(3)
C4E C3E H3E . . 119.1
C2E C3E H3E . . 119.1
C5E C4E C3E . . 121.(3)
C5E C4E H4E . . 119.6
C3E C4E H4E . . 119.6
C4E C5E C6E . . 119.(2)
C4E C5E H5E . . 120.7
C6E C5E H5E . . 120.7
C5E C6E C1E . . 120.7(19)
C5E C6E H6E . . 119.7
C1E C6E H6E . . 119.7
C6F C1F C2F . . 118.6(16)
C6F C1F P3 . . 119.4(14)
C2F C1F P3 . . 121.5(14)
C3F C2F C1F . . 119.9(18)
C3F C2F H2F . . 120.1
C1F C2F H2F . . 120.1
C2F C3F C4F . . 120.8(18)
C2F C3F H3F . . 119.6
C4F C3F H3F . . 119.6
C5F C4F C3F . . 118.3(17)
C5F C4F H4F . . 120.9
C3F C4F H4F . . 120.9
C6F C5F C4F . . 120.7(19)
C6F C5F H5F . . 119.6
C4F C5F H5F . . 119.6
C5F C6F C1F . . 121.7(18)
C5F C6F H6F . . 119.2
C1F C6F H6F . . 119.2
C2G C1G C6G . . 120.0
C2G C1G P4 . . 119.0(8)
C6G C1G P4 . . 120.9(8)
C3G C2G C1G . . 120.0
C3G C2G H2G . . 120.0
C1G C2G H2G . . 120.0
C4G C3G C2G . . 120.0
C4G C3G H3G . . 120.0
C2G C3G H3G . . 120.0
C3G C4G C5G . . 120.0
C3G C4G H4G . . 120.0
C5G C4G H4G . . 120.0
C6G C5G C4G . . 120.0
C6G C5G H5G . . 120.0
C4G C5G H5G . . 120.0
C5G C6G C1G . . 120.0
C5G C6G H6G . . 120.0
C1G C6G H6G . . 120.0
C6H C1H C2H . . 123.(2)
C6H C1H P4 . . 118.3(17)
C2H C1H P4 . . 118.2(19)
C3H C2H C1H . . 114.(2)
C3H C2H H2H . . 122.9
C1H C2H H2H . . 122.9
C4H C3H C2H . . 121.(2)
C4H C3H H3H . . 119.6
C2H C3H H3H . . 119.6
C5H C4H C3H . . 123.(2)
C5H C4H H4H . . 118.5
C3H C4H H4H . . 118.5
C4H C5H C6H . . 119.(2)
C4H C5H H5H . . 120.4
C6H C5H H5H . . 120.4
C5H C6H C1H . . 119.(2)
C5H C6H H6H . . 120.4
C1H C6H H6H . . 120.4
C2I C1I C5I . . 120.0
C2I C1I S1 . . 112.1(14)
C5I C1I S1 . . 127.4(15)
C1I C2I C3I . . 120.0
C1I C2I H2I . . 120.0
C3I C2I H2I . . 120.0
N1 C3I C2I . . 120.0
N1 C3I H3I . . 120.0
C2I C3I H3I . . 120.0
C3I N1 C4I . . 120.0
C3I N1 H6I . . 120.0
C4I N1 H6I . . 120.0
C5I C4I N1 . . 120.0
C5I C4I H4I . . 120.0
N1 C4I H4I . . 120.0
C4I C5I C1I . . 120.0
C4I C5I H5I . . 120.0
C1I C5I H5I . . 120.0
C2Y C1Y P1 . . 106.6(17)
C2Y C1Y H1Y1 . . 110.4
P1 C1Y H1Y1 . . 110.4
C2Y C1Y H1Y2 . . 110.4
P1 C1Y H1Y2 . . 110.4
H1Y1 C1Y H1Y2 . . 108.6
C3Y C2Y C1Y . . 103.1(18)
C3Y C2Y H2Y1 . . 111.1
C1Y C2Y H2Y1 . . 111.1
C3Y C2Y H2Y2 . . 111.1
C1Y C2Y H2Y2 . . 111.1
H2Y1 C2Y H2Y2 . . 109.1
C5Y C4Y P1 . . 106.6(18)
C5Y C4Y H4Y1 . . 110.4
P1 C4Y H4Y1 . . 110.4
C5Y C4Y H4Y2 . . 110.4
P1 C4Y H4Y2 . . 110.4
H4Y1 C4Y H4Y2 . . 108.6
C4Y C5Y C3Y . . 100.6(15)
C4Y C5Y H5Y1 . . 111.7
C3Y C5Y H5Y1 . . 111.7
C4Y C5Y H5Y2 . . 111.7
C3Y C5Y H5Y2 . . 111.7
H5Y1 C5Y H5Y2 . . 109.4
C2Y C3Y P4 . . 124.9(17)
C5Y C3Y P4 . . 98.1(13)
C2Y C3Y H3Y1 . . 106.1
P4 C3Y H3Y1 . . 106.1
C2Y C3Y H3Y2 . . 106.1
P4 C3Y H3Y2 . . 106.1
H3Y1 C3Y H3Y2 . . 106.3
C2Z C1Z P2 7_657 . 114.5(12)
C2Z C1Z H1Z1 7_657 . 108.6
P2 C1Z H1Z1 . . 108.6
C2Z C1Z H1Z2 7_657 . 108.6
P2 C1Z H1Z2 . . 108.6
H1Z1 C1Z H1Z2 . . 107.6
C1Z C2Z C3Z 7_657 . 113.7(13)
C1Z C2Z H2Z1 7_657 . 108.8
C3Z C2Z H2Z1 . . 108.8
C1Z C2Z H2Z2 7_657 . 108.8
C3Z C2Z H2Z2 . . 108.8
H2Z1 C2Z H2Z2 . . 107.7
C2Z C3Z P3 . . 112.6(11)
C2Z C3Z H3Z1 . . 109.1
P3 C3Z H3Z1 . . 109.1
C2Z C3Z H3Z2 . . 109.1
P3 C3Z H3Z2 . . 109.1
H3Z1 C3Z H3Z2 . . 107.8
F1 B1 F4 . . 122.(3)
F1 B1 F2 . . 114.(3)
F4 B1 F2 . . 106.(3)
F1 B1 F3 . . 103.(3)
F4 B1 F3 . . 106.(3)
F2 B1 F3 . . 103.(3)
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
C1 O1 H1 . . 109.5
Cl2 C6 Cl1 . . 139.(6)
Cl2 C6 H6J . . 102.2
Cl1 C6 H6J . . 102.2
Cl2 C6 H6K . . 102.2
Cl1 C6 H6K . . 102.2
H6J C6 H6K . . 104.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Au1 P1 . 2.270(5)
Au1 S1 . 2.316(6)
Au1 Au3 . 2.9838(10)
Au1 Au2 . 3.0708(10)
Au2 P2 . 2.331(4)
Au2 Au3 . 2.6552(10)
Au2 Au4 7_657 2.8277(9)
Au2 Au4 . 2.8770(10)
Au3 P3 . 2.324(5)
Au3 Au4 7_657 2.8156(9)
Au3 Au4 . 2.8205(11)
Au4 P4 . 2.308(5)
Au4 Au4 7_657 2.6363(13)
Au4 Au3 7_657 2.8156(9)
Au4 Au2 7_657 2.8278(10)
P1 C1A . 1.79(2)
P1 C4Y . 1.804(18)
P1 C1Y . 1.866(19)
P1 C1B . 1.971(15)
P2 C1D . 1.80(2)
P2 C1C . 1.81(2)
P2 C1Z . 1.833(16)
P3 C3Z . 1.822(17)
P3 C1E . 1.82(2)
P3 C1F . 1.827(17)
P4 C1G . 1.826(12)
P4 C3Y . 1.838(14)
P4 C1H . 1.84(2)
S1 C1I . 1.730(16)
C1A C6A . 1.38(3)
C1A C2A . 1.45(3)
C2A C3A . 1.41(3)
C2A H2A . 0.95
C3A C4A . 1.35(3)
C3A H3A . 0.95
C4A C5A . 1.39(3)
C4A H4A . 0.95
C5A C6A . 1.41(3)
C5A H5A . 0.95
C6A H6A . 0.95
C1B C2B . 1.39
C1B C6B . 1.39
C2B C3B . 1.39
C2B H2B . 0.95
C3B C4B . 1.39
C3B H3B . 0.95
C4B C5B . 1.39
C4B H4B . 0.95
C5B C6B . 1.39
C5B H5B . 0.95
C6B H6B . 0.95
C1C C6C . 1.36(2)
C1C C2C . 1.36(2)
C2C C3C . 1.37(3)
C2C H2C . 0.95
C3C C4C . 1.36(3)
C3C H3C . 0.95
C4C C5C . 1.36(3)
C4C H4C . 0.95
C5C C6C . 1.39(3)
C5C H5C . 0.95
C6C H6C . 0.95
C1D C6D . 1.37(3)
C1D C2D . 1.43(2)
C2D C3D . 1.39(3)
C2D H2D . 0.95
C3D C4D . 1.31(3)
C3D H3D . 0.95
C4D C5D . 1.46(3)
C4D H4D . 0.95
C5D C6D . 1.44(3)
C5D H5D . 0.95
C6D H6D . 0.95
C1E C6E . 1.39(2)
C1E C2E . 1.39(3)
C2E C3E . 1.38(3)
C2E H2E . 0.95
C3E C4E . 1.36(3)
C3E H3E . 0.95
C4E C5E . 1.36(3)
C4E H4E . 0.95
C5E C6E . 1.37(3)
C5E H5E . 0.95
C6E H6E . 0.95
C1F C6F . 1.38(2)
C1F C2F . 1.40(3)
C2F C3F . 1.37(2)
C2F H2F . 0.95
C3F C4F . 1.42(3)
C3F H3F . 0.95
C4F C5F . 1.38(3)
C4F H4F . 0.95
C5F C6F . 1.36(2)
C5F H5F . 0.95
C6F H6F . 0.95
C1G C2G . 1.39
C1G C6G . 1.39
C2G C3G . 1.39
C2G H2G . 0.95
C3G C4G . 1.39
C3G H3G . 0.95
C4G C5G . 1.39
C4G H4G . 0.95
C5G C6G . 1.39
C5G H5G . 0.95
C6G H6G . 0.95
C1H C6H . 1.40(3)
C1H C2H . 1.43(3)
C2H C3H . 1.43(4)
C2H H2H . 0.95
C3H C4H . 1.40(3)
C3H H3H . 0.95
C4H C5H . 1.34(3)
C4H H4H . 0.95
C5H C6H . 1.40(3)
C5H H5H . 0.95
C6H H6H . 0.95
C1I C2I . 1.39
C1I C5I . 1.39
C2I C3I . 1.39
C2I H2I . 0.95
C3I N1 . 1.39
C3I H3I . 0.95
N1 C4I . 1.39
N1 H6I . 0.88
C4I C5I . 1.39
C4I H4I . 0.95
C5I H5I . 0.95
C1Y C2Y . 1.533(19)
C1Y H1Y1 . 0.99
C1Y H1Y2 . 0.99
C2Y C3Y . 1.516(19)
C2Y H2Y1 . 0.99
C2Y H2Y2 . 0.99
C4Y C5Y . 1.535(19)
C4Y H4Y1 . 0.99
C4Y H4Y2 . 0.99
C5Y C3Y . 1.677(14)
C5Y H5Y1 . 0.99
C5Y H5Y2 . 0.99
C3Y H3Y1 . 0.99
C3Y H3Y2 . 0.99
C1Z C2Z 7_657 1.53(2)
C1Z H1Z1 . 0.99
C1Z H1Z2 . 0.99
C2Z C1Z 7_657 1.53(2)
C2Z C3Z . 1.53(2)
C2Z H2Z1 . 0.99
C2Z H2Z2 . 0.99
C3Z H3Z1 . 0.99
C3Z H3Z2 . 0.99
B1 F1 . 1.27(4)
B1 F4 . 1.33(3)
B1 F2 . 1.42(4)
B1 F3 . 1.44(4)
C1 O1 . 1.44(2)
C1 H1A . 0.98
C1 H1B . 0.98
C1 H1C . 0.98
O1 H1 . 0.84
C6 Cl2 . 1.76(2)
C6 Cl1 . 1.79(2)
C6 H6J . 0.99
C6 H6K . 0.99
