#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:07:06 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179012 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/10/4121077.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_4121077
loop_
_publ_author_name
'Naoki Kobayashi'
'Yutaro Kamei'
'Yukatsu Shichibu'
'Katsuaki Konishi'
_publ_section_title
;
 Protonation-Induced Chromism of Pyridylethynyl-Appended [core+exo]-Type
 Au8Clusters. Resonance-Coupled Electronic Perturbation through
 π-Conjugated Group
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16078
_journal_page_last               16081
_journal_paper_doi               10.1021/ja4099092
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C130 H138 Au8 N2 O12 P8'
_chemical_formula_weight         3743.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.3710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.2188(14)
_cell_length_b                   17.1001(7)
_cell_length_c                   23.3745(10)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.17
_cell_volume                     12478.1(9)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33205
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    9.530
_exptl_absorpt_correction_T_max  0.2082
_exptl_absorpt_correction_T_min  0.1561
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_description       block
_exptl_crystal_F_000             7120
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_refine_diff_density_max         4.212
_refine_diff_density_min         -2.793
_refine_diff_density_rms         0.618
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         13230
_refine_ls_number_restraints     879
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0556P)²+4.4586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                10895
_reflns_number_total             13230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4099092_si_002.cif
_cod_data_source_block           exp391
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4121077
loop_
_symmetry_equiv_pos_as_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_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Au1 Au 0.884233(9) 0.703949(16) 0.094458(11) 0.01960(8) Uani 1 1 d U
Au2 Au 0.830401(8) 0.762708(15) -0.004317(10) 0.01457(7) Uani 1 1 d U
Au3 Au 0.790786(9) 0.694754(14) 0.083296(10) 0.01468(7) Uani 1 1 d U
Au4 Au 0.746984(8) 0.817325(14) 0.026781(10) 0.01294(7) Uani 1 1 d U
C1A C 0.9396(2) 0.8739(4) 0.1121(3) 0.0221(16) Uani 1 1 d U
C2A C 0.9684(2) 0.8379(5) 0.0751(3) 0.0266(17) Uani 1 1 d U
H2A H 0.9654 0.7841 0.0656 0.032 Uiso 1 1 calc R
C3A C 1.0015(3) 0.8819(5) 0.0522(3) 0.0314(19) Uani 1 1 d U
H3A H 1.0217 0.8579 0.0276 0.038 Uiso 1 1 calc R
C4A C 1.0052(3) 0.9601(6) 0.0652(3) 0.038(2) Uani 1 1 d U
H4A H 1.0285 0.9891 0.0500 0.045 Uiso 1 1 calc R
C5A C 0.9763(3) 0.9969(5) 0.0993(4) 0.039(2) Uani 1 1 d U
H5A H 0.9785 1.0514 0.1066 0.046 Uiso 1 1 calc R
C6A C 0.9431(3) 0.9526(5) 0.1235(4) 0.035(2) Uani 1 1 d U
H6A H 0.9229 0.9771 0.1479 0.042 Uiso 1 1 calc R
C1B C 0.9251(2) 0.7856(5) 0.2143(3) 0.0258(17) Uani 1 1 d U
C2B C 0.9372(3) 0.8421(5) 0.2534(3) 0.0292(18) Uani 1 1 d U
H2B H 0.9322 0.8958 0.2453 0.035 Uiso 1 1 calc R
C3B C 0.9566(3) 0.8208(5) 0.3043(3) 0.0331(19) Uani 1 1 d U
H3B H 0.9654 0.8599 0.3307 0.040 Uiso 1 1 calc R
C4B C 0.9632(3) 0.7434(6) 0.3168(3) 0.039(2) Uani 1 1 d U
H4B H 0.9764 0.7295 0.3521 0.047 Uiso 1 1 calc R
C5B C 0.9512(3) 0.6856(5) 0.2791(3) 0.037(2) Uani 1 1 d U
H5B H 0.9558 0.6321 0.2882 0.044 Uiso 1 1 calc R
C6B C 0.9321(3) 0.7068(5) 0.2277(3) 0.0325(19) Uani 1 1 d U
H6B H 0.9237 0.6674 0.2013 0.039 Uiso 1 1 calc R
C1C C 0.9319(2) 0.7792(4) -0.0696(3) 0.0199(15) Uani 1 1 d U
C2C C 0.9644(3) 0.8188(5) -0.0969(4) 0.044(2) Uani 1 1 d U
H2C H 0.9585 0.8673 -0.1153 0.053 Uiso 1 1 calc R
C3C C 1.0059(3) 0.7879(6) -0.0977(5) 0.052(3) Uani 1 1 d U
H3C H 1.0282 0.8152 -0.1166 0.062 Uiso 1 1 calc R
C4C C 1.0143(3) 0.7177(5) -0.0709(4) 0.044(2) Uani 1 1 d U
H4C H 1.0425 0.6967 -0.0708 0.052 Uiso 1 1 calc R
C5C C 0.9813(3) 0.6779(5) -0.0441(4) 0.035(2) Uani 1 1 d U
H5C H 0.9866 0.6290 -0.0262 0.042 Uiso 1 1 calc R
C6C C 0.9403(2) 0.7097(4) -0.0435(3) 0.0222(16) Uani 1 1 d U
H6C H 0.9179 0.6826 -0.0246 0.027 Uiso 1 1 calc R
C1D C 0.8798(2) 0.9214(4) -0.0693(3) 0.0233(16) Uani 1 1 d U
C2D C 0.8811(3) 0.9548(4) -0.0159(4) 0.0317(19) Uani 1 1 d U
H2D H 0.8811 0.9222 0.0170 0.038 Uiso 1 1 calc R
C3D C 0.8822(3) 1.0352(5) -0.0092(4) 0.040(2) Uani 1 1 d U
H3D H 0.8835 1.0573 0.0280 0.048 Uiso 1 1 calc R
C4D C 0.8813(3) 1.0831(5) -0.0565(4) 0.047(2) Uani 1 1 d U
H4D H 0.8815 1.1384 -0.0522 0.057 Uiso 1 1 calc R
C5D C 0.8803(3) 1.0507(5) -0.1094(4) 0.041(2) Uani 1 1 d U
H5D H 0.8799 1.0835 -0.1422 0.049 Uiso 1 1 calc R
C6D C 0.8797(3) 0.9695(5) -0.1163(4) 0.0289(18) Uani 1 1 d U
H6D H 0.8792 0.9476 -0.1536 0.035 Uiso 1 1 calc R
C1E C 0.7798(2) 0.5340(4) 0.1771(3) 0.0180(15) Uani 1 1 d U
C2E C 0.8188(3) 0.5084(5) 0.1563(3) 0.0284(17) Uani 1 1 d U
H2E H 0.8362 0.5436 0.1352 0.034 Uiso 1 1 calc R
C3E C 0.8329(3) 0.4329(5) 0.1656(4) 0.0339(19) Uani 1 1 d U
H3E H 0.8597 0.4161 0.1509 0.041 Uiso 1 1 calc R
C4E C 0.8077(3) 0.3823(5) 0.1966(3) 0.0326(19) Uani 1 1 d U
H4E H 0.8174 0.3306 0.2039 0.039 Uiso 1 1 calc R
C5E C 0.7681(3) 0.4064(4) 0.2172(3) 0.0281(18) Uani 1 1 d U
H5E H 0.7506 0.3705 0.2375 0.034 Uiso 1 1 calc R
C6E C 0.7541(3) 0.4821(4) 0.2083(3) 0.0247(17) Uani 1 1 d U
H6E H 0.7274 0.4988 0.2232 0.030 Uiso 1 1 calc R
C1F C 0.7786(2) 0.6819(4) 0.2330(3) 0.0177(14) Uani 1 1 d U
C2F C 0.7494(3) 0.6895(4) 0.2784(3) 0.0222(16) Uani 1 1 d U
H2F H 0.7209 0.6708 0.2743 0.027 Uiso 1 1 calc R
C3F C 0.7626(3) 0.7242(4) 0.3288(3) 0.0242(16) Uani 1 1 d U
H3F H 0.7428 0.7304 0.3592 0.029 Uiso 1 1 calc R
C4F C 0.8046(3) 0.7503(5) 0.3356(3) 0.0295(18) Uani 1 1 d U
H4F H 0.8133 0.7743 0.3705 0.035 Uiso 1 1 calc R
C5F C 0.8337(3) 0.7415(5) 0.2919(3) 0.0307(18) Uani 1 1 d U
H5F H 0.8625 0.7578 0.2969 0.037 Uiso 1 1 calc R
C6F C 0.8205(2) 0.7087(5) 0.2407(3) 0.0241(16) Uani 1 1 d U
H6F H 0.8403 0.7044 0.2101 0.029 Uiso 1 1 calc R
C1G C 0.7600(2) 1.0184(4) 0.0374(3) 0.0195(15) Uani 1 1 d U
C2G C 0.7515(3) 1.0188(5) -0.0212(3) 0.0284(18) Uani 1 1 d U
H2G H 0.7409 0.9728 -0.0392 0.034 Uiso 1 1 calc R
C3G C 0.7583(3) 1.0849(5) -0.0534(3) 0.0325(19) Uani 1 1 d U
H3G H 0.7529 1.0843 -0.0934 0.039 Uiso 1 1 calc R
C4G C 0.7729(3) 1.1521(5) -0.0270(3) 0.0332(19) Uani 1 1 d U
H4G H 0.7766 1.1984 -0.0489 0.040 Uiso 1 1 calc R
C5G C 0.7820(3) 1.1527(4) 0.0308(3) 0.0322(19) Uani 1 1 d U
H5G H 0.7926 1.1988 0.0485 0.039 Uiso 1 1 calc R
C6G C 0.7757(3) 1.0854(4) 0.0630(3) 0.0258(17) Uani 1 1 d U
H6G H 0.7823 1.0855 0.1027 0.031 Uiso 1 1 calc R
C1H C 0.6958(2) 0.9552(4) 0.1140(3) 0.0170(14) Uani 1 1 d U
C2H C 0.6935(3) 1.0118(4) 0.1568(3) 0.0273(17) Uani 1 1 d U
H2H H 0.7186 1.0394 0.1680 0.033 Uiso 1 1 calc R
C3H C 0.6546(3) 1.0281(5) 0.1832(3) 0.0332(19) Uani 1 1 d U
H3H H 0.6536 1.0658 0.2131 0.040 Uiso 1 1 calc R
C4H C 0.6179(3) 0.9906(5) 0.1666(3) 0.0285(17) Uani 1 1 d U
H4H H 0.5914 1.0028 0.1843 0.034 Uiso 1 1 calc R
C5H C 0.6198(3) 0.9350(5) 0.1240(3) 0.0310(18) Uani 1 1 d U
H5H H 0.5944 0.9087 0.1124 0.037 Uiso 1 1 calc R
C6H C 0.6583(2) 0.9169(4) 0.0981(3) 0.0233(16) Uani 1 1 d U
H6H H 0.6590 0.8779 0.0692 0.028 Uiso 1 1 calc R
C1I C 0.8839(2) 0.5991(4) 0.0547(3) 0.0214(16) Uani 1 1 d U
C2I C 0.8880(3) 0.5375(5) 0.0325(3) 0.0302(18) Uani 1 1 d U
C3I C 0.8930(3) 0.4634(4) 0.0026(3) 0.0292(18) Uani 1 1 d U
C4I C 0.8586(3) 0.4123(5) -0.0029(4) 0.048(2) Uani 1 1 d U
H4I H 0.8318 0.4236 0.0144 0.057 Uiso 1 1 calc R
C5I C 0.8643(4) 0.3434(6) -0.0348(5) 0.063(3) Uani 1 1 d U
H5I H 0.8408 0.3083 -0.0384 0.075 Uiso 1 1 calc R
C6I C 0.9003(3) 0.3251(5) -0.0597(4) 0.046(2) Uani 1 1 d U
H6I H 0.9028 0.2779 -0.0809 0.055 Uiso 1 1 calc R
C7I C 0.9347(3) 0.3760(5) -0.0548(4) 0.045(2) Uani 1 1 d U
H7I H 0.9608 0.3640 -0.0734 0.054 Uiso 1 1 calc R
C8I C 0.9315(3) 0.4432(5) -0.0234(4) 0.040(2) Uani 1 1 d U
H8I H 0.9557 0.4764 -0.0192 0.048 Uiso 1 1 calc R
C1YY C 0.8566(3) 0.8781(4) 0.1686(3) 0.0243(16) Uani 1 1 d U
H1Y1 H 0.8378 0.8491 0.1951 0.029 Uiso 1 1 calc R
H1Y2 H 0.8690 0.9227 0.1900 0.029 Uiso 1 1 calc R
C2YY C 0.8294(2) 0.9100(4) 0.1195(3) 0.0202(15) Uani 1 1 d U
H2Y1 H 0.8428 0.9582 0.1045 0.024 Uiso 1 1 calc R
H2Y2 H 0.8284 0.8711 0.0882 0.024 Uiso 1 1 calc R
C3YY C 0.7841(2) 0.9283(4) 0.1385(3) 0.0166(14) Uani 1 1 d U
H3Y1 H 0.7839 0.9794 0.1584 0.020 Uiso 1 1 calc R
H3Y2 H 0.7747 0.8880 0.1661 0.020 Uiso 1 1 calc R
C1ZZ C 0.8613(2) 0.7847(4) -0.1451(3) 0.0227(16) Uani 1 1 d U
H1Z1 H 0.8750 0.8209 -0.1725 0.027 Uiso 1 1 calc R
H1Z2 H 0.8730 0.7318 -0.1522 0.027 Uiso 1 1 calc R
C2ZZ C 0.6868(3) 0.7170(4) 0.1578(3) 0.0221(16) Uani 1 1 d U
H2Z1 H 0.6919 0.7451 0.1942 0.026 Uiso 1 1 calc R
H2Z2 H 0.7015 0.7460 0.1271 0.026 Uiso 1 1 calc R
C3ZZ C 0.7058(2) 0.6347(4) 0.1623(3) 0.0214(16) Uani 1 1 d U
H3Z1 H 0.6965 0.6036 0.1287 0.026 Uiso 1 1 calc R
H3Z2 H 0.6946 0.6089 0.1970 0.026 Uiso 1 1 calc R
P1 P 0.89996(6) 0.81376(12) 0.14690(8) 0.0220(4) Uani 1 1 d U
P2 P 0.87663(6) 0.81437(11) -0.07260(8) 0.0181(4) Uani 1 1 d U
P3 P 0.76427(6) 0.63556(10) 0.16561(7) 0.0163(4) Uani 1 1 d U
P4 P 0.74587(6) 0.93167(10) 0.07891(7) 0.0147(4) Uani 1 1 d U
N1A N 0.8614(4) 0.1412(8) 0.1655(7) 0.179(7) Uani 1 1 d DU
O1A O 0.8442(3) 0.0959(6) 0.2038(4) 0.099(3) Uani 1 1 d DU
O2A O 0.8996(4) 0.1226(7) 0.1485(7) 0.174(6) Uani 1 1 d DU
O3A O 0.8453(3) 0.2045(5) 0.1417(4) 0.132(5) Uani 1 1 d DU
O1 O 0.9911(8) 0.5059(14) 0.7011(7) 0.300(11) Uani 1 1 d DU
H1 H 0.9766 0.5405 0.7175 0.450 Uiso 1 1 calc R
C1 C 0.9737(6) 0.4913(11) 0.6463(7) 0.136(7) Uani 1 1 d DU
H1A H 0.9451 0.4684 0.6501 0.204 Uiso 1 1 calc R
H1B H 0.9923 0.4549 0.6257 0.204 Uiso 1 1 calc R
H1C H 0.9717 0.5406 0.6250 0.204 Uiso 1 1 calc R
O2 O 0.8992(4) 0.0240(8) 0.2523(5) 0.141(5) Uani 1 1 d DU
H2 H 0.8949 0.0162 0.2172 0.211 Uiso 1 1 calc R
C2 C 0.9432(4) 0.0540(8) 0.2611(5) 0.081(4) Uani 1 1 d DU
H2I H 0.9434 0.1107 0.2552 0.122 Uiso 1 1 calc R
H2J H 0.9625 0.0291 0.2337 0.122 Uiso 1 1 calc R
H2K H 0.9527 0.0420 0.3001 0.122 Uiso 1 1 calc R
O3 O 0.9705(6) 0.6908(14) 0.7570(13) 0.332(13) Uani 1 1 d DU
H3 H 0.9769 0.6685 0.7880 0.498 Uiso 1 1 calc R
C3 C 0.9273(6) 0.6720(18) 0.7415(12) 0.217(12) Uani 1 1 d DU
H3I H 0.9137 0.6436 0.7729 0.326 Uiso 1 1 calc R
H3J H 0.9272 0.6393 0.7071 0.326 Uiso 1 1 calc R
H3K H 0.9113 0.7203 0.7338 0.326 Uiso 1 1 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 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'
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
C1I Au1 P1 166.7(2) . .
C1I Au1 Au3 84.8(2) . .
P1 Au1 Au3 107.51(5) . .
C1I Au1 Au2 86.7(2) . .
P1 Au1 Au2 104.62(5) . .
Au3 Au1 Au2 53.206(8) . .
P2 Au2 Au3 169.40(5) . .
P2 Au2 Au4 126.08(5) . 7_665
Au3 Au2 Au4 62.019(9) . 7_665
P2 Au2 Au4 128.14(5) . .
Au3 Au2 Au4 61.327(9) . .
Au4 Au2 Au4 55.039(10) 7_665 .
P2 Au2 Au1 107.79(5) . .
Au3 Au2 Au1 61.715(10) . .
Au4 Au2 Au1 116.896(11) 7_665 .
Au4 Au2 Au1 114.639(11) . .
P3 Au3 Au2 172.97(5) . .
P3 Au3 Au4 122.32(5) . .
Au2 Au3 Au4 62.809(10) . .
P3 Au3 Au4 124.79(5) . 7_665
Au2 Au3 Au4 61.717(10) . 7_665
Au4 Au3 Au4 55.373(10) . 7_665
P3 Au3 Au1 107.96(5) . .
Au2 Au3 Au1 65.079(10) . .
Au4 Au3 Au1 118.693(12) . .
Au4 Au3 Au1 119.554(12) 7_665 .
P4 Au4 Au4 175.32(5) . 7_665
P4 Au4 Au2 119.60(5) . 7_665
Au4 Au4 Au2 63.288(11) 7_665 7_665
P4 Au4 Au3 113.02(4) . .
Au4 Au4 Au3 62.413(11) 7_665 .
Au2 Au4 Au3 97.949(11) 7_665 .
P4 Au4 Au3 122.34(4) . 7_665
Au4 Au4 Au3 62.213(11) 7_665 7_665
Au2 Au4 Au3 56.264(9) 7_665 7_665
Au3 Au4 Au3 124.626(10) . 7_665
P4 Au4 Au2 115.32(5) . .
Au4 Au4 Au2 61.672(11) 7_665 .
Au2 Au4 Au2 124.959(10) 7_665 .
Au3 Au4 Au2 55.865(9) . .
Au3 Au4 Au2 96.866(11) 7_665 .
C6A C1A C2A 120.1(8) . .
C6A C1A P1 121.5(6) . .
C2A C1A P1 118.3(6) . .
C3A C2A C1A 118.9(8) . .
C3A C2A H2A 120.5 . .
C1A C2A H2A 120.5 . .
C4A C3A C2A 120.3(8) . .
C4A C3A H3A 119.8 . .
C2A C3A H3A 119.8 . .
C5A C4A C3A 121.4(8) . .
C5A C4A H4A 119.3 . .
C3A C4A H4A 119.3 . .
C4A C5A C6A 118.7(9) . .
C4A C5A H5A 120.7 . .
C6A C5A H5A 120.7 . .
C1A C6A C5A 120.4(9) . .
C1A C6A H6A 119.8 . .
C5A C6A H6A 119.8 . .
C2B C1B C6B 118.8(7) . .
C2B C1B P1 120.2(6) . .
C6B C1B P1 121.0(6) . .
C3B C2B C1B 120.2(8) . .
C3B C2B H2B 119.9 . .
C1B C2B H2B 119.9 . .
C4B C3B C2B 120.2(8) . .
C4B C3B H3B 119.9 . .
C2B C3B H3B 119.9 . .
C3B C4B C5B 121.2(7) . .
C3B C4B H4B 119.4 . .
C5B C4B H4B 119.4 . .
C4B C5B C6B 118.8(8) . .
C4B C5B H5B 120.6 . .
C6B C5B H5B 120.6 . .
C5B C6B C1B 120.8(8) . .
C5B C6B H6B 119.6 . .
C1B C6B H6B 119.6 . .
C6C C1C C2C 119.7(7) . .
C6C C1C P2 119.0(6) . .
C2C C1C P2 121.1(6) . .
C1C C2C C3C 120.2(8) . .
C1C C2C H2C 119.9 . .
C3C C2C H2C 119.9 . .
C4C C3C C2C 119.8(9) . .
C4C C3C H3C 120.1 . .
C2C C3C H3C 120.1 . .
C3C C4C C5C 119.4(9) . .
C3C C4C H4C 120.3 . .
C5C C4C H4C 120.3 . .
C4C C5C C6C 120.0(8) . .
C4C C5C H5C 120.0 . .
C6C C5C H5C 120.0 . .
C1C C6C C5C 120.8(7) . .
C1C C6C H6C 119.6 . .
C5C C6C H6C 119.6 . .
C6D C1D C2D 118.5(7) . .
C6D C1D P2 124.4(6) . .
C2D C1D P2 117.1(6) . .
C3D C2D C1D 121.2(8) . .
C3D C2D H2D 119.4 . .
C1D C2D H2D 119.4 . .
C4D C3D C2D 120.0(9) . .
C4D C3D H3D 120.0 . .
C2D C3D H3D 120.0 . .
C5D C4D C3D 119.3(9) . .
C5D C4D H4D 120.4 . .
C3D C4D H4D 120.4 . .
C4D C5D C6D 120.8(8) . .
C4D C5D H5D 119.6 . .
C6D C5D H5D 119.6 . .
C1D C6D C5D 120.2(8) . .
C1D C6D H6D 119.9 . .
C5D C6D H6D 119.9 . .
C2E C1E C6E 119.3(7) . .
C2E C1E P3 118.9(6) . .
C6E C1E P3 121.7(6) . .
C3E C2E C1E 121.4(7) . .
C3E C2E H2E 119.3 . .
C1E C2E H2E 119.3 . .
C2E C3E C4E 119.1(8) . .
C2E C3E H3E 120.5 . .
C4E C3E H3E 120.5 . .
C5E C4E C3E 120.5(8) . .
C5E C4E H4E 119.7 . .
C3E C4E H4E 119.7 . .
C4E C5E C6E 120.5(8) . .
C4E C5E H5E 119.8 . .
C6E C5E H5E 119.8 . .
C5E C6E C1E 119.2(8) . .
C5E C6E H6E 120.4 . .
C1E C6E H6E 120.4 . .
C6F C1F C2F 118.9(6) . .
C6F C1F P3 118.7(5) . .
C2F C1F P3 122.4(6) . .
C3F C2F C1F 119.4(7) . .
C3F C2F H2F 120.3 . .
C1F C2F H2F 120.3 . .
C2F C3F C4F 120.8(7) . .
C2F C3F H3F 119.6 . .
C4F C3F H3F 119.6 . .
C5F C4F C3F 120.1(7) . .
C5F C4F H4F 119.9 . .
C3F C4F H4F 119.9 . .
C4F C5F C6F 119.6(8) . .
C4F C5F H5F 120.2 . .
C6F C5F H5F 120.2 . .
C5F C6F C1F 121.1(7) . .
C5F C6F H6F 119.4 . .
C1F C6F H6F 119.4 . .
C6G C1G C2G 119.1(7) . .
C6G C1G P4 122.0(5) . .
C2G C1G P4 118.7(5) . .
C3G C2G C1G 120.8(7) . .
C3G C2G H2G 119.6 . .
C1G C2G H2G 119.6 . .
C2G C3G C4G 119.6(7) . .
C2G C3G H3G 120.2 . .
C4G C3G H3G 120.2 . .
C5G C4G C3G 120.5(7) . .
C5G C4G H4G 119.7 . .
C3G C4G H4G 119.7 . .
C4G C5G C6G 119.7(7) . .
C4G C5G H5G 120.1 . .
C6G C5G H5G 120.1 . .
C1G C6G C5G 120.2(7) . .
C1G C6G H6G 119.9 . .
C5G C6G H6G 119.9 . .
C6H C1H C2H 118.2(7) . .
C6H C1H P4 120.1(5) . .
C2H C1H P4 121.7(6) . .
C1H C2H C3H 120.4(7) . .
C1H C2H H2H 119.8 . .
C3H C2H H2H 119.8 . .
C4H C3H C2H 120.7(7) . .
C4H C3H H3H 119.6 . .
C2H C3H H3H 119.6 . .
C3H C4H C5H 119.3(8) . .
C3H C4H H4H 120.3 . .
C5H C4H H4H 120.3 . .
C4H C5H C6H 120.8(8) . .
C4H C5H H5H 119.6 . .
C6H C5H H5H 119.6 . .
C5H C6H C1H 120.6(7) . .
C5H C6H H6H 119.7 . .
C1H C6H H6H 119.7 . .
C2I C1I Au1 173.4(7) . .
C1I C2I C3I 177.4(8) . .
C4I C3I C8I 118.1(8) . .
C4I C3I C2I 120.5(8) . .
C8I C3I C2I 121.3(8) . .
C3I C4I C5I 118.4(10) . .
C3I C4I H4I 120.8 . .
C5I C4I H4I 120.8 . .
C6I C5I C4I 123.3(10) . .
C6I C5I H5I 118.3 . .
C4I C5I H5I 118.3 . .
C5I C6I C7I 118.7(9) . .
C5I C6I H6I 120.7 . .
C7I C6I H6I 120.7 . .
C8I C7I C6I 120.9(10) . .
C8I C7I H7I 119.6 . .
C6I C7I H7I 119.6 . .
C7I C8I C3I 120.6(9) . .
C7I C8I H8I 119.7 . .
C3I C8I H8I 119.7 . .
C2YY C1YY P1 114.9(5) . .
C2YY C1YY H1Y1 108.6 . .
P1 C1YY H1Y1 108.6 . .
C2YY C1YY H1Y2 108.6 . .
P1 C1YY H1Y2 108.6 . .
H1Y1 C1YY H1Y2 107.5 . .
C3YY C2YY C1YY 111.8(6) . .
C3YY C2YY H2Y1 109.3 . .
C1YY C2YY H2Y1 109.3 . .
C3YY C2YY H2Y2 109.3 . .
C1YY C2YY H2Y2 109.3 . .
H2Y1 C2YY H2Y2 107.9 . .
C2YY C3YY P4 112.8(4) . .
C2YY C3YY H3Y1 109.0 . .
P4 C3YY H3Y1 109.0 . .
C2YY C3YY H3Y2 109.0 . .
P4 C3YY H3Y2 109.0 . .
H3Y1 C3YY H3Y2 107.8 . .
C2ZZ C1ZZ P2 115.9(5) 7_665 .
C2ZZ C1ZZ H1Z1 108.3 7_665 .
P2 C1ZZ H1Z1 108.3 . .
C2ZZ C1ZZ H1Z2 108.3 7_665 .
P2 C1ZZ H1Z2 108.3 . .
H1Z1 C1ZZ H1Z2 107.4 . .
C1ZZ C2ZZ C3ZZ 112.1(6) 7_665 .
C1ZZ C2ZZ H2Z1 109.2 7_665 .
C3ZZ C2ZZ H2Z1 109.2 . .
C1ZZ C2ZZ H2Z2 109.2 7_665 .
C3ZZ C2ZZ H2Z2 109.2 . .
H2Z1 C2ZZ H2Z2 107.9 . .
C2ZZ C3ZZ P3 112.5(5) . .
C2ZZ C3ZZ H3Z1 109.1 . .
P3 C3ZZ H3Z1 109.1 . .
C2ZZ C3ZZ H3Z2 109.1 . .
P3 C3ZZ H3Z2 109.1 . .
H3Z1 C3ZZ H3Z2 107.8 . .
C1A P1 C1B 104.4(3) . .
C1A P1 C1YY 107.1(4) . .
C1B P1 C1YY 103.7(3) . .
C1A P1 Au1 111.7(2) . .
C1B P1 Au1 109.6(3) . .
C1YY P1 Au1 119.2(3) . .
C1ZZ P2 C1C 100.7(3) . .
C1ZZ P2 C1D 109.3(3) . .
C1C P2 C1D 106.0(3) . .
C1ZZ P2 Au2 111.7(3) . .
C1C P2 Au2 115.9(2) . .
C1D P2 Au2 112.5(3) . .
C1F P3 C1E 102.9(3) . .
C1F P3 C3ZZ 106.3(3) . .
C1E P3 C3ZZ 105.3(3) . .
C1F P3 Au3 116.1(2) . .
C1E P3 Au3 116.1(2) . .
C3ZZ P3 Au3 109.2(2) . .
C1H P4 C1G 105.8(3) . .
C1H P4 C3YY 102.8(3) . .
C1G P4 C3YY 105.7(3) . .
C1H P4 Au4 116.3(2) . .
C1G P4 Au4 113.8(2) . .
C3YY P4 Au4 111.4(2) . .
O1A N1A O2A 116.6(10) . .
O1A N1A O3A 128.5(10) . .
O2A N1A O3A 114.9(9) . .
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 . .
C2 O2 H2 109.5 . .
O2 C2 H2I 109.5 . .
O2 C2 H2J 109.5 . .
H2I C2 H2J 109.5 . .
O2 C2 H2K 109.5 . .
H2I C2 H2K 109.5 . .
H2J C2 H2K 109.5 . .
C3 O3 H3 109.5 . .
O3 C3 H3I 109.5 . .
O3 C3 H3J 109.5 . .
H3I C3 H3J 109.5 . .
O3 C3 H3K 109.5 . .
H3I C3 H3K 109.5 . .
H3J C3 H3K 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1I 2.019(7) .
Au1 P1 2.2939(19) .
Au1 Au3 2.9315(4) .
Au1 Au2 3.0190(4) .
Au2 P2 2.3326(19) .
Au2 Au3 2.6658(4) .
Au2 Au4 2.8229(4) 7_665
Au2 Au4 2.8648(4) .
Au3 P3 2.3306(18) .
Au3 Au4 2.8257(4) .
Au3 Au4 2.8309(4) 7_665
Au4 P4 2.3043(17) .
Au4 Au4 2.6283(5) 7_665
Au4 Au2 2.8229(4) 7_665
Au4 Au3 2.8309(4) 7_665
C1A C6A 1.376(11) .
C1A C2A 1.395(11) .
C1A P1 1.807(8) .
C2A C3A 1.387(11) .
C2A H2A 0.9500 .
C3A C4A 1.376(12) .
C3A H3A 0.9500 .
C4A C5A 1.365(13) .
C4A H4A 0.9500 .
C5A C6A 1.406(12) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C1B C2B 1.383(11) .
C1B C6B 1.400(12) .
C1B P1 1.819(7) .
C2B C3B 1.378(11) .
C2B H2B 0.9500 .
C3B C4B 1.371(12) .
C3B H3B 0.9500 .
C4B C5B 1.375(12) .
C4B H4B 0.9500 .
C5B C6B 1.386(11) .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
C1C C6C 1.361(10) .
C1C C2C 1.380(11) .
C1C P2 1.828(7) .
C2C C3C 1.401(13) .
C2C H2C 0.9500 .
C3C C4C 1.379(13) .
C3C H3C 0.9500 .
C4C C5C 1.389(12) .
C4C H4C 0.9500 .
C5C C6C 1.389(11) .
C5C H5C 0.9500 .
C6C H6C 0.9500 .
C1D C6D 1.373(10) .
C1D C2D 1.372(11) .
C1D P2 1.834(7) .
C2D C3D 1.384(11) .
C2D H2D 0.9500 .
C3D C4D 1.377(13) .
C3D H3D 0.9500 .
C4D C5D 1.354(13) .
C4D H4D 0.9500 .
C5D C6D 1.397(11) .
C5D H5D 0.9500 .
C6D H6D 0.9500 .
C1E C2E 1.384(10) .
C1E C6E 1.405(10) .
C1E P3 1.823(7) .
C2E C3E 1.381(11) .
C2E H2E 0.9500 .
C3E C4E 1.379(12) .
C3E H3E 0.9500 .
C4E C5E 1.391(12) .
C4E H4E 0.9500 .
C5E C6E 1.382(10) .
C5E H5E 0.9500 .
C6E H6E 0.9500 .
C1F C6F 1.397(10) .
C1F C2F 1.409(10) .
C1F P3 1.817(7) .
C2F C3F 1.380(10) .
C2F H2F 0.9500 .
C3F C4F 1.394(11) .
C3F H3F 0.9500 .
C4F C5F 1.379(11) .
C4F H4F 0.9500 .
C5F C6F 1.381(10) .
C5F H5F 0.9500 .
C6F H6F 0.9500 .
C1G C6G 1.381(10) .
C1G C2G 1.394(10) .
C1G P4 1.828(7) .
C2G C3G 1.374(11) .
C2G H2G 0.9500 .
C3G C4G 1.380(11) .
C3G H3G 0.9500 .
C4G C5G 1.380(11) .
C4G H4G 0.9500 .
C5G C6G 1.389(10) .
C5G H5G 0.9500 .
C6G H6G 0.9500 .
C1H C6H 1.391(10) .
C1H C2H 1.393(9) .
C1H P4 1.816(7) .
C2H C3H 1.396(11) .
C2H H2H 0.9500 .
C3H C4H 1.366(12) .
C3H H3H 0.9500 .
C4H C5H 1.379(10) .
C4H H4H 0.9500 .
C5H C6H 1.384(11) .
C5H H5H 0.9500 .
C6H H6H 0.9500 .
C1I C2I 1.183(11) .
C2I C3I 1.455(11) .
C3I C4I 1.391(12) .
C3I C8I 1.394(12) .
C4I C5I 1.406(13) .
C4I H4I 0.9500 .
C5I C6I 1.308(15) .
C5I H5I 0.9500 .
C6I C7I 1.386(14) .
C6I H6I 0.9500 .
C7I C8I 1.368(11) .
C7I H7I 0.9500 .
C8I H8I 0.9500 .
C1YY C2YY 1.525(10) .
C1YY P1 1.818(8) .
C1YY H1Y1 0.9900 .
C1YY H1Y2 0.9900 .
C2YY C3YY 1.518(10) .
C2YY H2Y1 0.9900 .
C2YY H2Y2 0.9900 .
C3YY P4 1.828(7) .
C3YY H3Y1 0.9900 .
C3YY H3Y2 0.9900 .
C1ZZ C2ZZ 1.528(10) 7_665
C1ZZ P2 1.829(7) .
C1ZZ H1Z1 0.9900 .
C1ZZ H1Z2 0.9900 .
C2ZZ C1ZZ 1.528(10) 7_665
C2ZZ C3ZZ 1.531(10) .
C2ZZ H2Z1 0.9900 .
C2ZZ H2Z2 0.9900 .
C3ZZ P3 1.826(8) .
C3ZZ H3Z1 0.9900 .
C3ZZ H3Z2 0.9900 .
N1A O1A 1.302(9) .
N1A O2A 1.300(9) .
N1A O3A 1.315(9) .
O1 C1 1.411(9) .
O1 H1 0.8400 .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
O2 C2 1.478(9) .
O2 H2 0.8400 .
C2 H2I 0.9800 .
C2 H2J 0.9800 .
C2 H2K 0.9800 .
O3 C3 1.433(10) .
O3 H3 0.8400 .
C3 H3I 0.9800 .
C3 H3J 0.9800 .
C3 H3K 0.9800 .
